########################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ########################################################################### # # This CIF contains data generated directly from an entry in the Cambridge # Structural Database and will include bibliographic, chemical, crystal, # experimental, refinement, and atomic coordinate data, as available. # # Copyright 2006 The Cambridge Crystallographic Data Centre # # This CIF is provided on the understanding that it is used for bona fide # research purposes only. It may contain copyright material of the CCDC # or of third parties, and may not be copied or further disseminated in # any form, whether machine-readable or not, except for the purpose of # generating routine backup copies on your local computer system. # # For further information about the CCDC, data deposition and data # retrieval see . Bona fide researchers may freely # download Mercury and enCIFer from this site to visualise CIF-encoded # structures and to carry out CIF format checking respectively. # ########################################################################### data_CSD_CIF_CERHEM _audit_creation_date 1984-11-14 _audit_creation_method CSD-ConQuest-V1 _database_code_CSD CERHEM _chemical_formula_sum 'C13 H9 Cu1 I1 N1' _chemical_formula_moiety ; (C13 H9 Cu1 I1 N1)n ; _journal_coden_Cambridge 186 _journal_year 1983 _journal_page_first 1905 _journal_name_full 'J.Chem.Soc.,Dalton Trans. ' loop_ _publ_author_name "P.C.Healy" "C.Pakawatchai" "C.L.Raston" "B.W.Skelton" "A.H.White" _chemical_name_systematic ; (\m~2~-Iodo)-acridine-copper ; _chemical_melting_point 608.15 _cell_volume 575.032 _exptl_crystal_colour 'deep red' _exptl_crystal_density_diffrn 2.14 _exptl_special_details ; Melts with decomposition. ; _diffrn_ambient_temperature ? _diffrn_special_details ; The study was carried out at room temperature,in the range 283-303K ; #These two values have been output from a single CSD field. _refine_ls_R_factor_gt 0.078 _refine_ls_wR_factor_gt 0.078 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 14.381(4) _cell_length_b 9.888(3) _cell_length_c 4.117(1) _cell_angle_alpha 83.96(2) _cell_angle_beta 81.57(2) _cell_angle_gamma 86.03(2) _cell_formula_units_Z 2 loop_ _atom_type_symbol _atom_type_radius_bond C 0.68 H 0.23 Cu 1.52 I 1.40 N 0.68 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Cu1 Cu 0.24639 0.41026 -0.28355 I1 I 0.24983 0.25714 0.26052 N1 N 0.24690 0.61100 -0.27340 C1 C 0.32210 0.68040 -0.42740 C2 C 0.39610 0.60810 -0.61760 C3 C 0.47200 0.67800 -0.77110 C4 C 0.47930 0.81850 -0.74850 C5 C 0.40940 0.88890 -0.57280 C6 C 0.32940 0.82130 -0.40620 C7 C 0.25660 0.89360 -0.21710 C8 C 0.17580 0.68070 -0.09450 C9 C 0.09650 0.60840 0.06530 C10 C 0.02310 0.67870 0.24320 C11 C 0.02690 0.81730 0.27220 C12 C 0.10160 0.88940 0.12640 C13 C 0.17870 0.82270 -0.05950 H1 H 0.39200 0.51400 -0.64100 H2 H 0.52300 0.62700 -0.90300 H3 H 0.53400 0.86500 -0.86000 H4 H 0.41400 0.98400 -0.55800 H5 H 0.26100 0.98800 -0.19600 H6 H 0.09300 0.51400 0.04900 H7 H -0.03000 0.63100 0.35100 H8 H -0.02500 0.86500 0.40400 H9 H 0.10300 0.98500 0.15300 I1* I 0.24983 0.25714 -0.73948 Cu1* Cu 0.24639 0.41026 0.71645 #END ########################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ########################################################################### # # This CIF contains data generated directly from an entry in the Cambridge # Structural Database and will include bibliographic, chemical, crystal, # experimental, refinement, and atomic coordinate data, as available. # # Copyright 2006 The Cambridge Crystallographic Data Centre # # This CIF is provided on the understanding that it is used for bona fide # research purposes only. It may contain copyright material of the CCDC # or of third parties, and may not be copied or further disseminated in # any form, whether machine-readable or not, except for the purpose of # generating routine backup copies on your local computer system. # # For further information about the CCDC, data deposition and data # retrieval see . Bona fide researchers may freely # download Mercury and enCIFer from this site to visualise CIF-encoded # structures and to carry out CIF format checking respectively. # ########################################################################### data_CSD_CIF_DAHSAH _audit_creation_date 2005-04-12 _audit_creation_method CSD-ConQuest-V1 _database_code_CSD DAHSAH _database_code_depnum_ccdc_archive 'CCDC 217163' _chemical_formula_sum 'C24 H18 Br6 Cu6 N4 O2' _chemical_formula_moiety ; (C24 H18 Br6 Cu6 N4 O2)n ; _journal_coden_Cambridge 1295 _journal_volume 7 _journal_year 2004 _journal_page_first 1205 _journal_name_full 'Inorg.Chem.Commun. ' loop_ _publ_author_name "Jie-Hui Yu" "Hai-Ying Bie" "Ji-Qing Xu" "Jing Lu" "Xiao Zhang" _chemical_name_systematic ; catena-((\m~3~-Hydroxo)-tris(\m~3~-bromo)-(\m~2~-hydroxo)-tris(\m~2~-bromo)-bi s(1,10-phenanthroline)-hexa-copper(i,ii)) ; _cell_volume 1468.918 _exptl_crystal_colour 'dark green' _exptl_crystal_density_diffrn 2.837 _exptl_crystal_description 'rhombic' _diffrn_ambient_temperature 293 #These two values have been output from a single CSD field. _refine_ls_R_factor_gt 0.075 _refine_ls_wR_factor_gt 0.075 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 10.544(2) _cell_length_b 12.808(3) _cell_length_c 13.154(3) _cell_angle_alpha 110.58(3) _cell_angle_beta 97.81(3) _cell_angle_gamma 111.86(3) _cell_formula_units_Z 2 loop_ _atom_type_symbol _atom_type_radius_bond C 0.68 H 0.23 Br 1.30 Cu 1.06 N 0.68 O 0.93 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Cu1 Cu 0.8903(1) 0.2385(1) 0.4116(1) Cu2 Cu 0.8307(1) 0.4517(1) 0.4492(1) Cu3 Cu 0.5350(2) -0.0312(2) 0.2310(2) Cu4 Cu 0.4119(2) -0.1364(2) 0.0160(2) Cu5 Cu 0.2591(2) -0.3737(2) 0.0642(2) Cu6 Cu 0.0137(3) -0.3816(3) 0.0849(2) Br1 Br 0.6288(1) 0.0960(1) 0.4244(1) Br2 Br 0.4768(1) 0.0957(1) 0.1324(1) Br3 Br 0.5255(1) -0.2266(1) 0.1173(1) Br4 Br 0.1546(1) -0.2774(1) -0.0405(1) Br5 Br 0.1855(1) -0.3423(1) 0.2442(1) Br6 Br 0.2164(1) -0.5881(1) -0.0327(1) N1 N 0.9017(8) 0.1095(8) 0.2778(6) N2 N 1.0166(8) 0.1928(6) 0.4993(6) N3 N 0.7002(7) 0.4893(6) 0.3576(6) N4 N 0.8024(8) 0.5713(7) 0.5822(6) O1 O 0.8158(7) 0.3098(6) 0.3270(5) O2 O 0.9415(6) 0.4016(6) 0.5374(5) C1 C 0.8392(11) 0.0655(10) 0.1678(9) C2 C 0.8615(10) -0.0224(11) 0.0842(8) C3 C 0.9645(11) -0.0559(9) 0.1154(7) C4 C 1.0358(10) -0.0095(9) 0.2336(8) C5 C 1.1379(12) -0.0432(10) 0.2706(10) C6 C 1.200(1) 0.0028(9) 0.3885(8) C7 C 1.1593(10) 0.0807(10) 0.4661(8) C8 C 1.2150(11) 0.1301(9) 0.5874(9) C9 C 1.1657(10) 0.2012(9) 0.6584(8) C10 C 1.0682(9) 0.2342(8) 0.6075(8) C11 C 1.0574(9) 0.1146(8) 0.4256(8) C12 C 0.9981(9) 0.0692(8) 0.3086(8) C13 C 0.8571(9) 0.6119(9) 0.6920(8) C14 C 0.8198(10) 0.6882(10) 0.7772(8) C15 C 0.7186(9) 0.7229(9) 0.7371(8) C16 C 0.6573(9) 0.6794(8) 0.6188(8) C17 C 0.5564(9) 0.7161(8) 0.5727(8) C18 C 0.5055(9) 0.6750(9) 0.4577(8) C19 C 0.5490(9) 0.5938(8) 0.3805(8) C20 C 0.5024(10) 0.5512(10) 0.2622(9) C21 C 0.5519(11) 0.4743(11) 0.1960(8) C22 C 0.6524(10) 0.4515(9) 0.2483(8) C23 C 0.6504(9) 0.5645(8) 0.4272(7) C24 C 0.7045(10) 0.6068(9) 0.5431(8) H1 H 0.78210 0.28230 0.24860 H2 H 0.99880 0.44130 0.61300 H3 H 0.77710 0.09470 0.14510 H4 H 0.80740 -0.05800 0.00810 H5 H 0.98760 -0.10830 0.06010 H6 H 1.16460 -0.09520 0.21840 H7 H 1.26840 -0.01870 0.41480 H8 H 1.28590 0.11350 0.61820 H9 H 1.19470 0.22690 0.73670 H10 H 1.04040 0.28880 0.65520 H11 H 0.92550 0.58900 0.71580 H12 H 0.85950 0.71370 0.85450 H13 H 0.69170 0.77510 0.78900 H14 H 0.52650 0.76780 0.62180 H15 H 0.44200 0.69980 0.42900 H16 H 0.43990 0.57410 0.22910 H17 H 0.51700 0.43840 0.11690 H18 H 0.68990 0.40520 0.20200 O2A* O 1.0585(6) 0.5984(6) 0.4626(5) Br2A* Br 0.5232(1) -0.0957(1) -0.1324(1) Br6A* Br -0.2164(1) -0.4119(1) 0.0327(1) Cu4A* Cu 0.5881(2) 0.1364(2) -0.0160(2) Cu6A* Cu -0.0137(3) -0.6184(3) -0.0849(2) Cu2A* Cu 1.1693(1) 0.5483(1) 0.5508(1) H2A* H 1.00120 0.55870 0.38700 #END ########################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ########################################################################### # # This CIF contains data generated directly from an entry in the Cambridge # Structural Database and will include bibliographic, chemical, crystal, # experimental, refinement, and atomic coordinate data, as available. # # Copyright 2006 The Cambridge Crystallographic Data Centre # # This CIF is provided on the understanding that it is used for bona fide # research purposes only. It may contain copyright material of the CCDC # or of third parties, and may not be copied or further disseminated in # any form, whether machine-readable or not, except for the purpose of # generating routine backup copies on your local computer system. # # For further information about the CCDC, data deposition and data # retrieval see . Bona fide researchers may freely # download Mercury and enCIFer from this site to visualise CIF-encoded # structures and to carry out CIF format checking respectively. # ########################################################################### data_CSD_CIF_FEYKEA _audit_creation_date 2005-05-31 _audit_creation_method CSD-ConQuest-V1 _database_code_CSD FEYKEA _database_code_depnum_ccdc_archive 'CCDC 223675' _chemical_formula_sum 'C12 H12 F2 Ga2 N2 O9 P2' _chemical_formula_moiety ; (C12 H12 F2 Ga2 N2 O9 P2)n ; _journal_coden_Cambridge 601 _journal_volume 25 _journal_year 2004 _journal_page_first 793 _journal_name_full 'Gaodeng Xuexiao Huaxue Xuebao(Chin.)(Chem.J.Chin.Uni.) ' loop_ _publ_author_name "Yu-Lin Yang" "Zhong-Cheng Mu" "Wei Wang" "Ling Ye" "Chao Chen" "Zhuo Yi" "Wen-Qin Pang" _chemical_name_systematic ; catena-(bis(\m~3~-Hydrogen phosphato)-(\m~2~-fluoro)-aqua-fluoro-(1,10-phenant hroline)-di-gallium) ; _chemical_name_common ; JGP-7 ; _cell_volume 1619.285 _exptl_crystal_colour 'colorless' _exptl_crystal_density_diffrn 2.328 _exptl_crystal_description 'needle' _diffrn_ambient_temperature 193 #These two values have been output from a single CSD field. _refine_ls_R_factor_gt 0.0375 _refine_ls_wR_factor_gt 0.0375 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 x,-1/2-y,-1/2+z _cell_length_a 7.6040(15) _cell_length_b 21.691(4) _cell_length_c 9.952(2) _cell_angle_alpha 90 _cell_angle_beta 99.43(3) _cell_angle_gamma 90 _cell_formula_units_Z 4 loop_ _atom_type_symbol _atom_type_radius_bond C 0.68 H 0.23 F 0.64 Ga 1.22 N 0.68 O 0.68 P 1.05 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Ga1 Ga 0.27957(6) 0.43163(2) 0.53568(5) Ga2 Ga 0.19568(6) 0.50772(2) 0.06894(5) P1 P 0.50186(14) 0.45718(5) 0.29984(11) P2 P 0.10078(14) 0.55560(5) 0.35179(12) F1 F 0.3700(3) 0.56136(11) 0.0222(2) F2 F 0.0159(3) 0.54461(11) -0.0685(2) O1 O 0.3401(4) 0.45405(13) 0.1885(3) O2 O 0.1691(4) 0.49665(14) 0.4213(3) O3 O 0.1937(4) 0.61248(13) 0.4337(3) H1 H 0.29170 0.60200 0.47460 O4 O 0.6550(4) 0.42148(14) 0.2426(3) H2 H 0.62390 0.38580 0.22550 O5 O -0.1003(3) 0.56551(13) 0.3440(3) O6 O 0.4744(3) 0.42081(13) 0.4258(3) O7 O 0.2615(4) 0.45193(15) -0.0782(3) H3 H 0.18860 0.45620 -0.14800 O8 O 0.1393(4) 0.56071(12) 0.2074(3) O9 O 0.5617(4) 0.52289(13) 0.3307(3) N1 N 0.1396(4) 0.36332(17) 0.4147(4) N2 N 0.3818(4) 0.34997(16) 0.6372(4) C1 C 0.0195(5) 0.3715(2) 0.3036(4) H4 H -0.01110 0.41150 0.27510 C2 C -0.0629(6) 0.3221(2) 0.2278(5) H5 H -0.14470 0.32950 0.14920 C3 C -0.0238(6) 0.2633(2) 0.2687(5) C4 C 0.1007(6) 0.2526(2) 0.3890(4) C5 C 0.1517(7) 0.1924(2) 0.4399(5) C6 C 0.2762(8) 0.1859(3) 0.5523(6) C7 C 0.3583(6) 0.2380(2) 0.6249(5) C8 C 0.4894(7) 0.2344(2) 0.7434(6) C9 C 0.5584(6) 0.2873(2) 0.8043(5) C10 C 0.5050(6) 0.3445(2) 0.7492(5) H6 H 0.55630 0.37990 0.79130 C11 C 0.3120(5) 0.2975(2) 0.5770(4) C12 C 0.1785(6) 0.3051(2) 0.4582(5) H7 H -0.069(5) 0.2245(18) 0.220(4) H8 H 0.104(5) 0.1615(18) 0.389(4) H9 H 0.293(7) 0.154(2) 0.588(5) H10 H 0.525(5) 0.1973(18) 0.782(4) H11 H 0.656(5) 0.2904(18) 0.885(4) H12 H 0.365(6) 0.452(2) -0.073(4) Ga1B* Ga -0.27957(6) 0.56837(2) 0.46432(5) Ga1B** Ga 0.72043(6) 0.56837(2) 0.46432(5) Ga2B* Ga -0.19568(6) 0.49228(2) -0.06894(5) F2B* F -0.0159(3) 0.45539(11) 0.0685(2) O5B* O 0.1003(3) 0.43449(13) 0.6560(3) O9B* O 0.4383(4) 0.47711(13) 0.6693(3) #END ########################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ########################################################################### # # This CIF contains data generated directly from an entry in the Cambridge # Structural Database and will include bibliographic, chemical, crystal, # experimental, refinement, and atomic coordinate data, as available. # # Copyright 2006 The Cambridge Crystallographic Data Centre # # This CIF is provided on the understanding that it is used for bona fide # research purposes only. It may contain copyright material of the CCDC # or of third parties, and may not be copied or further disseminated in # any form, whether machine-readable or not, except for the purpose of # generating routine backup copies on your local computer system. # # For further information about the CCDC, data deposition and data # retrieval see . Bona fide researchers may freely # download Mercury and enCIFer from this site to visualise CIF-encoded # structures and to carry out CIF format checking respectively. # ########################################################################### data_CSD_CIF_FINFOY _audit_creation_date 2005-06-07 _audit_creation_method CSD-ConQuest-V1 _database_code_CSD FINFOY _database_code_depnum_ccdc_archive 'CCDC 246842' _chemical_formula_sum 'C20 H10 Ag2 B2 F8' _chemical_formula_moiety ; (C20 H10 Ag2 B2 F8)n ; _journal_coden_Cambridge 177 _journal_volume 3 _journal_year 2005 _journal_page_first 407 _journal_name_full 'Org.Biomol.Chem. ' loop_ _publ_author_name "E.L.Elliot" "G.A.Hernandez" "A.Linden" "J.S.Siegel" _chemical_name_systematic ; catena-((\m~4~-\h^2^,\h^1^-corannulene)-(\m~2~-tetrafluoroborato-F,F)-(\m~2~-t etrafluoroborato-F,F')-di-silver(i)) ; _cell_volume 882.015 _exptl_crystal_colour 'pale-yellow' _exptl_crystal_density_diffrn 2.408 _exptl_crystal_description 'prism' _diffrn_ambient_temperature 160 _refine_special_details ; Three of the F atoms of an anion are disordered over two positions with occupa ncies 0.643:0.357. ; #These two values have been output from a single CSD field. _refine_ls_R_factor_gt 0.0301 _refine_ls_wR_factor_gt 0.0301 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 9.5741(2) _cell_length_b 9.6621(2) _cell_length_c 10.6735(2) _cell_angle_alpha 98.3042(13) _cell_angle_beta 110.3937(13) _cell_angle_gamma 101.4884(9) _cell_formula_units_Z 2 loop_ _atom_type_symbol _atom_type_radius_bond C 0.68 H 0.23 Ag 1.59 B 0.83 F 0.64 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Ag1 Ag 0.36731(2) 0.36920(2) 0.67760(2) Ag2 Ag 0.24467(2) 0.24313(2) 0.10321(2) C1 C 0.1928(3) 0.0301(3) 0.3533(2) C2 C 0.0863(3) -0.0710(3) 0.2306(2) C3 C -0.0130(3) -0.1739(3) 0.2661(2) C4 C 0.0345(3) -0.1370(3) 0.4110(2) C5 C 0.1610(3) -0.0120(3) 0.4644(3) C6 C 0.4150(3) 0.1242(3) 0.6178(3) H1 H 0.48990 0.16470 0.70880 C7 C 0.4462(3) 0.1646(3) 0.5083(3) H2 H 0.54240 0.23090 0.52620 C8 C 0.3359(3) 0.1081(3) 0.3680(3) C9 C 0.3644(3) 0.0932(3) 0.2420(3) H3 H 0.45600 0.15310 0.24180 C10 C 0.2600(3) -0.0075(3) 0.1208(3) H4 H 0.28230 -0.01460 0.04040 C11 C 0.1181(3) -0.1015(3) 0.1159(3) C12 C 0.0263(3) -0.2411(3) 0.0224(3) H5 H 0.03380 -0.26450 -0.06420 C13 C -0.0734(3) -0.3426(3) 0.0568(3) H6 H -0.13230 -0.43240 -0.00730 C14 C -0.0878(3) -0.3126(3) 0.1888(3) C15 C -0.1379(3) -0.4137(3) 0.2613(3) H7 H -0.20400 -0.50730 0.21090 C16 C -0.0913(3) -0.3772(3) 0.4045(3) H8 H -0.12730 -0.44640 0.44880 C17 C 0.0105(3) -0.2365(3) 0.4863(3) C18 C 0.1115(3) -0.1932(3) 0.6305(3) H9 H 0.09210 -0.25060 0.69090 C19 C 0.2354(3) -0.0705(3) 0.6827(3) H10 H 0.29890 -0.04620 0.77800 C20 C 0.2714(3) 0.0221(3) 0.5968(3) F1 F 0.5194(7) 0.1243(5) 1.0092(6) F2 F 0.6679(7) 0.3276(7) 0.9932(7) F3 F 0.4073(8) 0.2759(9) 0.8987(6) F4? F 0.4059(4) 0.1808(5) 0.9379(4) F5? F 0.6645(4) 0.2427(4) 1.0690(3) F6? F 0.5654(4) 0.3784(4) 0.9257(3) F7 F 0.5184(2) 0.3622(3) 1.1216(2) B1 B 0.5378(4) 0.2843(4) 1.0105(3) F8 F 0.7773(3) 0.3787(3) 0.7010(2) F9 F 0.6221(2) 0.5245(2) 0.70676(19) F10 F 0.8576(2) 0.6184(2) 0.7073(2) F11 F 0.6701(2) 0.4644(2) 0.51419(18) B2 B 0.7338(4) 0.4946(4) 0.6568(3) Ag1A* Ag -0.36731(2) -0.36920(2) 0.32240(2) Ag2A Ag -0.24467(2) -0.24313(2) -0.10321(2) Ag2* Ag 0.24467(2) 0.24313(2) 1.10321(2) Ag2A* Ag 0.75533(2) 0.75687(2) 0.89679(2) C12A C -0.0263(3) 0.2411(3) -0.0224(3) H5A H -0.03380 0.26450 0.06420 C13A C 0.0734(3) 0.3426(3) -0.0568(3) H6A H 0.13230 0.43240 0.00730 C15A* C 0.1379(3) 0.4137(3) 0.7387(3) H7A* H 0.20400 0.50730 0.78910 C16A* C 0.0913(3) 0.3772(3) 0.5955(3) H8A* H 0.12730 0.44640 0.55120 F7* F 0.5184(2) 0.3622(3) 0.1216(2) F9A* F 0.3779(2) 0.4755(2) 0.29324(19) #END ########################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ########################################################################### # # This CIF contains data generated directly from an entry in the Cambridge # Structural Database and will include bibliographic, chemical, crystal, # experimental, refinement, and atomic coordinate data, as available. # # Copyright 2006 The Cambridge Crystallographic Data Centre # # This CIF is provided on the understanding that it is used for bona fide # research purposes only. It may contain copyright material of the CCDC # or of third parties, and may not be copied or further disseminated in # any form, whether machine-readable or not, except for the purpose of # generating routine backup copies on your local computer system. # # For further information about the CCDC, data deposition and data # retrieval see . Bona fide researchers may freely # download Mercury and enCIFer from this site to visualise CIF-encoded # structures and to carry out CIF format checking respectively. # ########################################################################### data_CSD_CIF_FOCMEQ _audit_creation_date 2005-06-23 _audit_creation_method CSD-ConQuest-V1 _database_code_CSD FOCMEQ _database_code_depnum_ccdc_archive 'CCDC 241302' _chemical_formula_sum 'C12 H8 As1 Cu1 F1 Mo1 N2 O6' _chemical_formula_moiety ; (C12 H8 As1 Cu1 F1 Mo1 N2 O6)n ; _journal_coden_Cambridge 155 _journal_volume 358 _journal_year 2005 _journal_page_first 606 _journal_name_full 'Inorg.Chim.Acta ' loop_ _publ_author_name "T.Soumahoro" "E.Burkholder" "W.Ouellette" "J.Zubieta" _chemical_name_systematic ; catena-((\m~4~-Arsenato)-(\m~2~-fluoro)-(1,10-phenanthroline-N,N')-dioxo-coppe r-molybdenum) ; _cell_volume 694.409 _exptl_crystal_colour 'purple' _exptl_crystal_density_diffrn 2.533 _exptl_crystal_description 'plate' _diffrn_ambient_temperature 90 #These two values have been output from a single CSD field. _refine_ls_R_factor_gt 0.047 _refine_ls_wR_factor_gt 0.047 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 8.4963(5) _cell_length_b 8.5640(5) _cell_length_c 11.1014(7) _cell_angle_alpha 68.872(1) _cell_angle_beta 89.748(1) _cell_angle_gamma 68.681(1) _cell_formula_units_Z 2 loop_ _atom_type_symbol _atom_type_radius_bond C 0.68 H 0.23 As 1.21 Cu 1.52 F 0.64 Mo 1.40 N 0.68 O 0.68 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Mo1 Mo 0.51672(5) 0.27565(5) 1.09072(3) As1 As 0.15148(6) 0.60008(6) 0.91277(4) Cu1 Cu -0.09024(7) 0.47267(7) 0.78974(5) F1 F 0.5730(3) 0.4455(3) 0.9166(2) O1 O 0.4475(4) 0.2176(4) 1.2380(3) O2 O 0.5931(4) 0.0816(4) 1.0646(3) O3 O 0.2972(4) 0.3804(4) 0.9768(3) O4 O 0.0218(4) 0.6299(4) 0.7875(3) O5 O 0.0456(4) 0.6597(4) 1.0259(3) O6 O 0.2601(4) 0.7359(4) 0.8448(3) N1 N -0.1698(5) 0.2969(5) 0.7587(3) N2 N -0.1540(5) 0.5996(5) 0.5966(3) C1 C -0.1746(6) 0.1443(6) 0.8450(4) H1 H -0.13560 0.10930 0.93250 C2 C -0.2358(6) 0.0345(6) 0.8091(5) H2 H -0.23830 -0.07110 0.87210 C3 C -0.2928(6) 0.0840(6) 0.6793(4) H3 H -0.33340 0.01140 0.65430 C4 C -0.2891(5) 0.2452(6) 0.5846(4) C5 C -0.3512(6) 0.3144(6) 0.4484(4) H4 H -0.39460 0.24930 0.41640 C6 C -0.3475(6) 0.4732(6) 0.3659(4) H5 H -0.39000 0.51620 0.27800 C7 C -0.2798(5) 0.5778(6) 0.4099(4) C8 C -0.2266(5) 0.3467(6) 0.6305(4) C9 C -0.2205(5) 0.5136(6) 0.5426(4) C10 C -0.2689(6) 0.7418(6) 0.3289(4) H6 H -0.30700 0.79100 0.23970 C11 C -0.2006(6) 0.8290(6) 0.3837(4) H7 H -0.19140 0.93700 0.33140 C12 C -0.1457(6) 0.7545(6) 0.5177(4) H8 H -0.10140 0.81580 0.55320 Mo1A* Mo 0.48328(5) 0.72435(5) 0.90928(3) Cu1A* Cu 0.09024(7) 0.52733(7) 1.21026(5) F1A* F 0.4270(3) 0.5545(3) 1.0834(2) O5A* O -0.0456(4) 0.3403(4) 0.9741(3) O6A* O 0.7399(4) 0.2641(4) 1.1552(3) #END ########################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ########################################################################### # # This CIF contains data generated directly from an entry in the Cambridge # Structural Database and will include bibliographic, chemical, crystal, # experimental, refinement, and atomic coordinate data, as available. # # Copyright 2006 The Cambridge Crystallographic Data Centre # # This CIF is provided on the understanding that it is used for bona fide # research purposes only. It may contain copyright material of the CCDC # or of third parties, and may not be copied or further disseminated in # any form, whether machine-readable or not, except for the purpose of # generating routine backup copies on your local computer system. # # For further information about the CCDC, data deposition and data # retrieval see . Bona fide researchers may freely # download Mercury and enCIFer from this site to visualise CIF-encoded # structures and to carry out CIF format checking respectively. # ########################################################################### data_CSD_CIF_HEWRUW _audit_creation_date 1995-08-02 _audit_creation_method CSD-ConQuest-V1 _database_code_CSD HEWRUW _chemical_formula_sum 'C12 H8 Br2 Cu2 N2' _chemical_formula_moiety ; (C12 H8 Br2 Cu2 N2)n ; _journal_coden_Cambridge 186 _journal_year 1994 _journal_page_first 2771 _journal_name_full 'J.Chem.Soc.,Dalton Trans. ' loop_ _publ_author_name "M.Munakata" "T.Kuroda-Sowa" "M.Maekawa" "A.Honda" "S.Kitagawa" _chemical_name_systematic ; (catena-bis(\m~2~-Bromo)-(\m~2~-phenazinato-N,N')-di-copper(i)) ; _cell_volume 297.595 _exptl_crystal_colour 'black' _exptl_crystal_density_diffrn 2.617 _diffrn_ambient_temperature ? _diffrn_special_details ; The study was carried out at room temperature,in the range 283-303K ; #These two values have been output from a single CSD field. _refine_ls_R_factor_gt 0.039 _refine_ls_wR_factor_gt 0.039 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 8.786(1) _cell_length_b 9.334(1) _cell_length_c 3.9772(4) _cell_angle_alpha 91.31(1) _cell_angle_beta 101.10(1) _cell_angle_gamma 68.60(1) _cell_formula_units_Z 1 loop_ _atom_type_symbol _atom_type_radius_bond C 0.68 H 0.23 Br 1.21 Cu 1.35 N 0.68 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Br1 Br 0.70112(7) -0.10302(6) -1.2126(1) Cu1 Cu 0.4504(1) 0.15650(8) -1.2110(2) N1 N 0.5178(6) -0.3582(5) -1.903(1) C1 C 0.6335(7) -0.4949(6) -1.762(1) C2 C 0.7780(7) -0.4996(6) -1.511(2) C3 C 0.8937(9) -0.6346(8) -1.365(2) C4 C 0.8740(8) -0.7756(6) -1.458(2) C5 C 0.7415(8) -0.7779(6) -1.695(2) C6 C 0.6161(7) -0.6391(6) -1.856(1) H1 H 0.20700 -0.59450 -2.55480 H2 H 0.00990 -0.36450 -2.80350 H3 H 0.04260 -0.12930 -2.64730 H4 H 0.26940 -0.12620 -2.24600 Br1A* Br 0.29888(7) 0.10302(6) -0.7874(1) Cu1A* Cu 0.5496(1) -0.15650(8) -0.7890(2) Cu1A** Cu 0.5496(1) -0.15650(8) -1.7890(2) Br1* Br 0.70112(7) -0.10302(6) -2.2126(1) Br1A** Br 0.29888(7) 0.10302(6) -1.7874(1) N1A* N 0.4822(6) -0.6418(5) -2.097(1) Cu1* Cu 0.4504(1) -0.84350(8) -2.2110(2) C1A* C 0.3665(7) -0.5051(6) -2.238(1) C2A* C 0.2220(7) -0.5004(6) -2.489(2) C3A* C 0.1063(9) -0.3654(8) -2.635(2) C4A* C 0.1260(8) -0.2244(6) -2.542(2) C5A* C 0.2585(8) -0.2221(6) -2.305(2) C6A* C 0.3839(7) -0.3609(6) -2.144(1) H4A* H 0.73060 -0.87380 -1.75400 H3A* H 0.95740 -0.87070 -1.35270 H2A* H 0.99010 -0.63550 -1.19650 H1A* H 0.79300 -0.40550 -1.44520 Cu1** Cu 0.4504(1) 0.15650(8) -2.2110(2) N1A** N 0.4822(6) 0.3582(5) -1.097(1) #END ########################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ########################################################################### # # This CIF contains data generated directly from an entry in the Cambridge # Structural Database and will include bibliographic, chemical, crystal, # experimental, refinement, and atomic coordinate data, as available. # # Copyright 2006 The Cambridge Crystallographic Data Centre # # This CIF is provided on the understanding that it is used for bona fide # research purposes only. It may contain copyright material of the CCDC # or of third parties, and may not be copied or further disseminated in # any form, whether machine-readable or not, except for the purpose of # generating routine backup copies on your local computer system. # # For further information about the CCDC, data deposition and data # retrieval see . Bona fide researchers may freely # download Mercury and enCIFer from this site to visualise CIF-encoded # structures and to carry out CIF format checking respectively. # ########################################################################### data_CSD_CIF_HEWSAD _audit_creation_date 1995-08-02 _audit_creation_method CSD-ConQuest-V1 _database_code_CSD HEWSAD _chemical_formula_sum 'C12 H8 Cl2 Cu2 N2' _chemical_formula_moiety ; (C12 H8 Cl2 Cu2 N2)n ; _journal_coden_Cambridge 186 _journal_year 1994 _journal_page_first 2771 _journal_name_full 'J.Chem.Soc.,Dalton Trans. ' loop_ _publ_author_name "M.Munakata" "T.Kuroda-Sowa" "M.Maekawa" "A.Honda" "S.Kitagawa" _chemical_name_systematic ; (catena-bis(\m~2~-Chloro)-(\m~2~-phenazinato-N,N')-di-copper(i)) ; _cell_volume 281.073 _exptl_crystal_colour 'black' _exptl_crystal_density_diffrn 2.234 _diffrn_ambient_temperature ? _diffrn_special_details ; The study was carried out at room temperature,in the range 283-303K ; #These two values have been output from a single CSD field. _refine_ls_R_factor_gt 0.027 _refine_ls_wR_factor_gt 0.027 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 8.812(3) _cell_length_b 9.216(2) _cell_length_c 3.810(2) _cell_angle_alpha 91.93(3) _cell_angle_beta 100.69(4) _cell_angle_gamma 111.53(2) _cell_formula_units_Z 1 loop_ _atom_type_symbol _atom_type_radius_bond C 0.68 H 0.23 Cl 0.99 Cu 1.31 N 0.68 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Cu1 Cu 0.54857(5) 0.15359(4) -0.6698(1) Cl1 Cl 0.68812(9) 0.10117(8) -1.1127(2) N1 N 0.4831(3) -0.3553(3) -1.4191(6) C1 C 0.0952(4) -0.6371(4) -1.2531(9) C2 C 0.2169(4) -0.4982(3) -1.2809(8) C3 C 0.3643(3) -0.4949(3) -1.3910(7) C4 C 0.3810(3) -0.6403(3) -1.4698(7) C5 C 0.2526(4) -0.7830(3) -1.4288(8) C6 C 0.1135(4) -0.7805(4) -1.3249(9) H1 H 1.00390 -0.36230 -1.81790 H2 H 0.79600 -0.59820 -1.77270 H3 H 0.73600 -0.11920 -1.52660 H4 H 0.97340 -0.12280 -1.69590 Cl1* Cl 0.68812(9) 0.10117(8) -0.1127(2) Cl1A* Cl 0.31188(9) -0.10117(8) -0.8873(2) Cu1A* Cu 0.45143(5) -0.15359(4) -1.3302(1) Cl1A** Cl 0.31188(9) -0.10117(8) -1.8873(2) Cu1* Cu 0.54857(5) 0.15359(4) -1.6698(1) N1A* N 0.5169(3) -0.6447(3) -1.5809(6) Cu1** Cu 0.54857(5) -0.84641(4) -1.6698(1) C3A* C 0.6357(3) -0.5051(3) -1.6090(7) C2A* C 0.7831(4) -0.5018(3) -1.7191(8) C1A* C 0.9048(4) -0.3629(4) -1.7469(9) C6A* C 0.8865(4) -0.2195(4) -1.6751(9) C5A* C 0.7474(4) -0.2170(3) -1.5712(8) C4A* C 0.6190(3) -0.3597(3) -1.5302(7) H3A* H 0.26400 -0.88080 -1.47340 H4A* H 0.02660 -0.87720 -1.30410 H1A* H -0.00390 -0.63770 -1.18210 H2A* H 0.20400 -0.40180 -1.22730 Cu1A** Cu 0.45143(5) -0.15359(4) -0.3302(1) N1A** N 0.5169(3) 0.3553(3) -0.5809(6) #END ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # ####################################################################### data_HUJJAX _database_code_depnum_ccdc_archive 'CCDC 198240' _audit_creation_method SHELXL-97 _chemical_name_systematic ; '3,7-phenanthroline bis(copper iodide)' ; _chemical_name_common '3,7-phenanthroline bis(copper iodide)' _chemical_formula_moiety 'C12 H8 N2, 2 (Cu I)' _chemical_formula_sum 'C12 H8 Cu2 I2 N2' _chemical_formula_weight 561.08 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M C2/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 34.155(11) _cell_length_b 4.1991(11) _cell_length_c 18.866(6) _cell_angle_alpha 90.00 _cell_angle_beta 96.54(2) _cell_angle_gamma 90.00 _cell_volume 2688.2(14) _cell_formula_units_Z 8 _cell_measurement_temperature 220(2) _cell_measurement_reflns_used 34 _cell_measurement_theta_min 10.5 _cell_measurement_theta_max 11.5 _exptl_crystal_description needle _exptl_crystal_colour yellow _exptl_crystal_size_max 0.29 _exptl_crystal_size_mid 0.07 _exptl_crystal_size_min 0.04 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_diffrn 2.773 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2064 _exptl_absorpt_coefficient_mu 7.738 _exptl_absorpt_correction_type numerical _exptl_absorpt_correction_T_min 0.562 _exptl_absorpt_correction_T_max 0.771 _exptl_absorpt_process_details 'XRED (Stoe & Cie, 1997b)' _exptl_special_details ; '3,7-phenanthroline bis(copper iodide)' ; _diffrn_ambient_temperature 220(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Stoe Stadi-4 four-circle' _diffrn_measurement_method omega-theta _diffrn_detector_area_resol_mean ? _diffrn_standards_number 3 _diffrn_standards_interval_count ? _diffrn_standards_interval_time 60 _diffrn_standards_decay_% 'random variation +/-3.5' _diffrn_reflns_number 2928 _diffrn_reflns_av_R_equivalents 0.0274 _diffrn_reflns_av_sigmaI/netI 0.0478 _diffrn_reflns_limit_h_min -42 _diffrn_reflns_limit_h_max 42 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 5 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_theta_min 2.60 _diffrn_reflns_theta_max 26.01 _reflns_number_total 2620 _reflns_number_gt 1950 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'STADI-4 (Stoe & Cie, 1997a)' _computing_cell_refinement STADI-4 _computing_data_reduction 'X-RED (Stoe & Cie, 1997b)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'SHELXTL/PC version 5.03 (Sheldrick, 1994)' _computing_publication_material SHELXL-97 _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme 'calc w=1/[\s^2^(Fo^2^)+(0.0134P)^2^+160.20P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary 'direct methods' _atom_sites_solution_secondary 'difference Fourier synthesis' _atom_sites_solution_hydrogens 'geometrically located' _refine_ls_hydrogen_treatment 'riding model' _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 2620 _refine_ls_number_parameters 163 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0746 _refine_ls_R_factor_gt 0.0488 _refine_ls_wR_factor_ref 0.1074 _refine_ls_wR_factor_gt 0.0917 _refine_ls_goodness_of_fit_ref 1.053 _refine_ls_restrained_S_all 1.053 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Cu1 Cu 0.48478(4) -0.6944(4) 0.44652(8) 0.0325(3) Uani 1 1 d . . . Cu2 Cu 0.28235(4) 0.0689(4) 0.48340(8) 0.0332(4) Uani 1 1 d . . . I1 I 0.46881(2) -0.81198(18) 0.57741(4) 0.02717(19) Uani 1 1 d . . . I2 I 0.20402(2) -0.05664(19) 0.43340(4) 0.02678(19) Uani 1 1 d . . . N1 N 0.4423(3) -0.625(2) 0.3619(5) 0.027(2) Uani 1 1 d . . . C2 C 0.4503(3) -0.722(3) 0.2990(6) 0.032(3) Uani 1 1 d . . . H2 H 0.4723 -0.8545 0.2969 0.039 Uiso 1 1 calc R . . C3 C 0.4277(4) -0.638(3) 0.2344(6) 0.034(3) Uani 1 1 d . . . H3 H 0.4348 -0.7114 0.1905 0.040 Uiso 1 1 calc R . . C4 C 0.3955(4) -0.449(3) 0.2368(6) 0.032(3) Uani 1 1 d . . . H4 H 0.3801 -0.3878 0.1944 0.038 Uiso 1 1 calc R . . C5 C 0.3856(3) -0.347(3) 0.3027(6) 0.028(3) Uani 1 1 d . . . N10 N 0.3076(3) 0.081(2) 0.3902(5) 0.026(2) Uani 1 1 d . . . C9 C 0.2864(3) 0.197(3) 0.3337(6) 0.030(3) Uani 1 1 d . . . H9 H 0.2641 0.3186 0.3412 0.035 Uiso 1 1 calc R . . C8 C 0.2944(3) 0.155(3) 0.2633(6) 0.031(3) Uani 1 1 d . . . H8 H 0.2782 0.2473 0.2251 0.037 Uiso 1 1 calc R . . C7 C 0.3266(3) -0.026(3) 0.2517(6) 0.028(3) Uani 1 1 d . . . H7 H 0.3324 -0.0655 0.2050 0.033 Uiso 1 1 calc R . . C6 C 0.3506(3) -0.150(3) 0.3102(6) 0.023(2) Uani 1 1 d . . . C11 C 0.3409(3) -0.081(3) 0.3793(5) 0.021(2) Uani 1 1 d . . . C12 C 0.3675(3) -0.172(3) 0.4401(5) 0.024(2) Uani 1 1 d . . . H12 H 0.3617 -0.1157 0.4860 0.028 Uiso 1 1 calc R . . C13 C 0.4001(3) -0.335(3) 0.4330(6) 0.029(3) Uani 1 1 d . . . H13 H 0.4175 -0.3800 0.4741 0.035 Uiso 1 1 calc R . . C14 C 0.4099(3) -0.445(3) 0.3657(6) 0.026(2) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Cu1 0.0343(8) 0.0307(8) 0.0328(8) -0.0010(7) 0.0056(6) 0.0043(7) Cu2 0.0437(9) 0.0293(8) 0.0274(7) -0.0009(7) 0.0078(6) 0.0061(7) I1 0.0351(4) 0.0189(3) 0.0291(4) 0.0026(3) 0.0108(3) 0.0023(3) I2 0.0345(4) 0.0209(4) 0.0247(4) 0.0004(3) 0.0021(3) 0.0007(3) N1 0.028(5) 0.018(5) 0.035(5) 0.004(4) 0.012(4) -0.002(4) C2 0.034(6) 0.031(7) 0.033(6) -0.004(6) 0.009(5) 0.001(5) C3 0.049(7) 0.031(7) 0.023(6) -0.001(5) 0.010(5) 0.001(6) C4 0.044(7) 0.032(6) 0.018(5) 0.001(5) 0.000(5) -0.004(6) C5 0.035(6) 0.028(7) 0.020(5) -0.003(5) 0.002(5) -0.016(5) N10 0.029(5) 0.023(5) 0.028(5) -0.003(4) 0.009(4) 0.007(4) C9 0.035(6) 0.021(6) 0.032(6) 0.008(5) 0.003(5) 0.000(5) C8 0.030(6) 0.030(7) 0.032(6) 0.000(6) 0.002(5) -0.007(5) C7 0.040(6) 0.023(6) 0.019(5) 0.001(5) -0.002(5) 0.005(5) C6 0.026(5) 0.017(6) 0.023(5) -0.005(5) -0.004(4) -0.007(4) C11 0.018(5) 0.022(5) 0.023(5) -0.004(5) -0.005(4) -0.003(4) C12 0.028(5) 0.024(6) 0.020(5) -0.008(5) 0.008(4) 0.001(5) C13 0.040(6) 0.030(6) 0.019(5) 0.001(5) 0.004(5) -0.008(6) C14 0.031(6) 0.018(5) 0.030(6) 0.000(5) 0.009(5) -0.006(5) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Cu1 N1 2.051(10) . y Cu1 I1 2.6355(18) . y Cu1 I1 2.6789(18) 5_636 y Cu1 Cu1 2.709(3) 5_646 y Cu1 I1 2.7203(18) 5_646 y Cu2 N10 2.044(9) . y Cu2 I2 2.5901(18) 7_556 y Cu2 I2 2.6723(18) 7_546 y Cu2 I2 2.7838(19) . y Cu2 Cu2 2.811(3) 7_556 y I1 Cu1 2.6789(18) 5_636 ? I1 Cu1 2.7203(19) 5_646 ? I2 Cu2 2.5901(18) 7_556 ? I2 Cu2 2.6723(18) 7_546 ? N1 C2 1.311(14) . ? N1 C14 1.351(14) . ? C2 C3 1.411(16) . ? C3 C4 1.363(17) . ? C4 C5 1.393(15) . ? C5 C14 1.430(15) . ? C5 C6 1.473(16) . ? N10 C9 1.313(14) . ? N10 C11 1.361(13) . ? C9 C8 1.397(16) . ? C8 C7 1.375(16) . ? C7 C6 1.399(14) . ? C6 C11 1.412(14) . ? C11 C12 1.431(14) . ? C12 C13 1.328(16) . ? C13 C14 1.426(15) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N1 Cu1 I1 123.5(3) . . y N1 Cu1 I1 110.9(3) . 5_636 y I1 Cu1 I1 101.68(6) . 5_636 y N1 Cu1 Cu1 132.2(3) . 5_646 y I1 Cu1 Cu1 61.18(6) . 5_646 y I1 Cu1 Cu1 114.05(8) 5_636 5_646 y N1 Cu1 I1 97.7(3) . 5_646 y I1 Cu1 I1 119.25(6) . 5_646 y I1 Cu1 I1 102.10(6) 5_636 5_646 y Cu1 Cu1 I1 58.08(6) 5_646 5_646 y N10 Cu2 I2 115.9(3) . 7_556 y N10 Cu2 I2 117.5(3) . 7_546 y I2 Cu2 I2 105.86(6) 7_556 7_546 y N10 Cu2 I2 101.3(3) . . y I2 Cu2 I2 117.03(6) 7_556 . y I2 Cu2 I2 98.22(6) 7_546 . y N10 Cu2 Cu2 126.7(3) . 7_556 y I2 Cu2 Cu2 61.88(6) 7_556 7_556 y I2 Cu2 Cu2 113.16(8) 7_546 7_556 y I2 Cu2 Cu2 55.15(6) . 7_556 y Cu1 I1 Cu1 78.32(6) . 5_636 y Cu1 I1 Cu1 60.75(6) . 5_646 y Cu1 I1 Cu1 102.10(6) 5_636 5_646 y Cu2 I2 Cu2 105.86(6) 7_556 7_546 y Cu2 I2 Cu2 62.97(6) 7_556 . y Cu2 I2 Cu2 81.78(6) 7_546 . y C2 N1 C14 118.5(10) . . ? C2 N1 Cu1 117.4(8) . . ? C14 N1 Cu1 123.4(8) . . ? N1 C2 C3 123.8(11) . . ? C4 C3 C2 118.8(11) . . ? C3 C4 C5 119.1(11) . . ? C4 C5 C14 118.5(11) . . ? C4 C5 C6 122.6(10) . . ? C14 C5 C6 118.8(10) . . ? C9 N10 C11 117.1(9) . . ? C9 N10 Cu2 117.4(8) . . ? C11 N10 Cu2 124.0(7) . . ? N10 C9 C8 125.2(11) . . ? C7 C8 C9 117.8(11) . . ? C8 C7 C6 119.3(11) . . ? C7 C6 C11 118.3(10) . . ? C7 C6 C5 122.9(10) . . ? C11 C6 C5 118.8(9) . . ? N10 C11 C6 122.0(9) . . ? N10 C11 C12 118.5(9) . . ? C6 C11 C12 119.5(9) . . ? C13 C12 C11 121.3(10) . . ? C12 C13 C14 122.7(11) . . ? N1 C14 C13 120.3(11) . . ? N1 C14 C5 121.3(10) . . ? C13 C14 C5 118.3(10) . . ? _diffrn_measured_fraction_theta_max 0.990 _diffrn_reflns_theta_full 26.01 _diffrn_measured_fraction_theta_full 0.990 _refine_diff_density_max 1.198 _refine_diff_density_min -1.077 _refine_diff_density_rms 0.254 #END ########################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ########################################################################### # # This CIF contains data generated directly from an entry in the Cambridge # Structural Database and will include bibliographic, chemical, crystal, # experimental, refinement, and atomic coordinate data, as available. # # Copyright 2006 The Cambridge Crystallographic Data Centre # # This CIF is provided on the understanding that it is used for bona fide # research purposes only. It may contain copyright material of the CCDC # or of third parties, and may not be copied or further disseminated in # any form, whether machine-readable or not, except for the purpose of # generating routine backup copies on your local computer system. # # For further information about the CCDC, data deposition and data # retrieval see . Bona fide researchers may freely # download Mercury and enCIFer from this site to visualise CIF-encoded # structures and to carry out CIF format checking respectively. # ########################################################################### data_CSD_CIF_HUJJEB _audit_creation_date 2003-02-11 _audit_creation_method CSD-ConQuest-V1 _database_code_CSD HUJJEB _database_code_depnum_ccdc_archive 'CCDC 198241' _database_code_depnum_ccdc_journal 1294/109 _chemical_formula_sum 'C14 H8 Cu1 I1 N2' _chemical_formula_moiety ; (C14 H8 Cu1 I1 N2)n ; _journal_coden_Cambridge 1294 _journal_volume 2 _journal_year 1999 _journal_page_first 181 _journal_name_full 'Crystal Engineering ' loop_ _publ_author_name "A.J.Blake" "N.R.Brooks" "N.R.Champness" "P.A.Cooke" "M.Crew" "A.M.Deveson" "L.R.Hanton" "P.Hubberstey" "D.Fenske" "M.Schroder" _chemical_name_systematic ; catena-((\m~2~-2,7-Diazapyrene)-(\m~2~-iodo)-copper(i)) ; _cell_volume 1192.885 _exptl_crystal_colour 'red' _exptl_crystal_density_diffrn 2.198 _exptl_crystal_description 'plate' _diffrn_ambient_temperature 298 #These two values have been output from a single CSD field. _refine_ls_R_factor_gt 0.0505 _refine_ls_wR_factor_gt 0.0505 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 1/2+x,1/2+y,z 3 x,-y,1/2+z 4 1/2+x,1/2-y,1/2+z 5 -x,-y,-z 6 -1/2-x,-1/2-y,-z 7 -x,y,-1/2-z 8 -1/2-x,-1/2+y,-1/2-z _cell_length_a 4.228(2) _cell_length_b 14.784(5) _cell_length_c 19.093(5) _cell_angle_alpha 90 _cell_angle_beta 91.75(4) _cell_angle_gamma 90 _cell_formula_units_Z 4 loop_ _atom_type_symbol _atom_type_radius_bond C 0.68 H 0.23 Cu 1.52 I 1.40 N 0.68 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z I1 I -1.00000 0.03118(8) 0.25000 Cu1 Cu -0.50000 -0.07444(15) 0.25000 N1 N -0.462(2) -0.1497(6) 0.3398(5) C1 C -0.285(3) -0.2251(8) 0.3425(5) H1 H -0.22080 -0.24980 0.30050 C2 C -0.194(3) -0.2682(8) 0.4040(6) C3 C -0.296(3) -0.2293(7) 0.4669(5) C4 C -0.486(3) -0.1514(7) 0.4648(6) C5 C -0.565(3) -0.1155(8) 0.4001(6) H2 H -0.69530 -0.06490 0.39800 C6 C 0.004(3) -0.3489(8) 0.4072(7) H3 H 0.06910 -0.37550 0.36590 C7 C -0.595(3) -0.1145(8) 0.5304(6) H4 H -0.72940 -0.06480 0.52950 C3E* C -0.204(3) -0.2707(7) 0.5331(5) C2E* C -0.306(3) -0.2318(8) 0.5960(6) C1E* C -0.215(3) -0.2749(8) 0.6575(5) N1E* N -0.038(2) -0.3503(6) 0.6602(5) C5E* C 0.065(3) -0.3845(8) 0.5999(6) C4E* C -0.014(3) -0.3486(7) 0.5352(6) C7E* C 0.095(3) -0.3855(8) 0.4696(6) H4E* H 0.22940 -0.43520 0.47050 H2E* H 0.19530 -0.43510 0.60200 H1E* H -0.27920 -0.25020 0.69950 C6E* C -0.504(3) -0.1511(8) 0.5928(7) H3E* H -0.56910 -0.12450 0.63410 Cu1* Cu -1.50000 -0.07444(15) 0.25000 I1* I 0.00000 0.03118(8) 0.25000 N1F* N -0.538(2) -0.1497(6) 0.1602(5) Cu1C* Cu 0.00000 -0.42556(15) 0.75000 #END ########################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ########################################################################### # # This CIF contains data generated directly from an entry in the Cambridge # Structural Database and will include bibliographic, chemical, crystal, # experimental, refinement, and atomic coordinate data, as available. # # Copyright 2006 The Cambridge Crystallographic Data Centre # # This CIF is provided on the understanding that it is used for bona fide # research purposes only. It may contain copyright material of the CCDC # or of third parties, and may not be copied or further disseminated in # any form, whether machine-readable or not, except for the purpose of # generating routine backup copies on your local computer system. # # For further information about the CCDC, data deposition and data # retrieval see . Bona fide researchers may freely # download Mercury and enCIFer from this site to visualise CIF-encoded # structures and to carry out CIF format checking respectively. # ########################################################################### data_CSD_CIF_IPUCAX _audit_creation_date 2004-04-29 _audit_creation_method CSD-ConQuest-V1 _database_code_CSD IPUCAX _chemical_formula_sum 'C30 H21 Cu1 I1 N3 O2' _chemical_formula_moiety ; (C24 H16 Cu1 I1 N2)n,n(C6 H5 N1 O2) ; _journal_coden_Cambridge 632 _journal_volume 41 _journal_year 2001 _journal_page_first 201 _journal_name_full 'J.Inclusion Phenom.Macrocyclic Chem. ' loop_ _publ_author_name "K.Biradha" "M.Fujita" _chemical_name_systematic ; catena-((\m~2~-9,10-bis(4-Pyridyl)anthracene)-(\m~2~-iodo)-copper nitrobenzene clathrate) ; _cell_volume 2995.480 _exptl_crystal_density_diffrn 1.432 _exptl_special_details ; Space group should be C2/m (not C2/c) ; _diffrn_ambient_temperature 153 _refine_special_details ; The nitrobenzene molecule is heavily disordered; some peaks are resolved as ca rbon atoms. ; #These two values have been output from a single CSD field. _refine_ls_R_factor_gt 0.0628 _refine_ls_wR_factor_gt 0.0628 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/m' _symmetry_Int_Tables_number 12 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z 3 1/2+x,1/2+y,z 4 1/2-x,1/2+y,-z 5 -x,-y,-z 6 x,-y,z 7 -1/2-x,-1/2-y,-z 8 -1/2+x,-1/2-y,z _cell_length_a 18.052(3) _cell_length_b 22.782(3) _cell_length_c 7.4607(11) _cell_angle_alpha 90 _cell_angle_beta 102.507(3) _cell_angle_gamma 90 _cell_formula_units_Z 4 loop_ _atom_type_symbol _atom_type_radius_bond C 0.68 H 0.23 Cu 1.52 I 1.40 N 0.68 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z I1 I 0.4096(1) 0.00000 -0.7599(1) Cu1 Cu 0.50000 0.0608(1) -0.50000 N1 N 0.4341(3) 0.1123(2) -0.3688(8) C1 C 0.3998(4) 0.1613(3) -0.4449(10) C2 C 0.3546(4) 0.1953(3) -0.3600(11) C3 C 0.3419(3) 0.1796(3) -0.1911(8) C4 C 0.3760(5) 0.1288(4) -0.1153(13) C5 C 0.4214(5) 0.0973(3) -0.2089(12) C6 C 0.2939(3) 0.2160(2) -0.0931(10) C7 C 0.3307(3) 0.2511(3) 0.0552(10) C8 C 0.2141(3) 0.2138(3) -0.1513(10) C9 C 0.4120(4) 0.2548(3) 0.1134(12) C10 C 0.4456(4) 0.2910(4) 0.2491(14) C11 C 0.4014(4) 0.3265(4) 0.3389(11) C12 C 0.1753(4) 0.1763(3) -0.2959(10) C13? C 0.114(3) 0.038(2) -0.623(11) C14? C 0.072(4) 0.078(3) -0.843(9) C15? C 0.158(2) 0.0970(18) -0.847(6) C16? C 0.217(3) 0.1187(18) -0.769(7) C17? C 0.220(3) 0.045(2) -0.561(8) C18? C -0.026(5) 0.00000 -0.787(13) C19? C 0.156(4) 0.00000 -0.367(11) C20? C 0.135(3) 0.138(2) -0.748(7) C21? C 0.175(4) 0.00000 -0.123(11) C22? C 0.267(3) 0.00000 -0.372(8) H1 H 0.40700 0.17290 -0.56230 H2 H 0.33200 0.23000 -0.41830 H3 H 0.36860 0.11540 0.00020 H4 H 0.44480 0.06260 -0.15330 H5 H 0.44270 0.23110 0.05420 H6 H 0.49940 0.29260 0.28440 H7 H 0.42580 0.35290 0.43160 H8 H 0.20390 0.15300 -0.36250 C8F* C 0.2859(3) 0.2862(3) 0.1513(10) C6F* C 0.2061(3) 0.2840(2) 0.0931(10) C3F* C 0.1581(3) 0.3204(3) 0.1911(8) C2F* C 0.1454(4) 0.3047(3) 0.3600(11) C1F* C 0.1002(4) 0.3387(3) 0.4449(10) N1F* N 0.0659(3) 0.3877(2) 0.3688(8) C5F* C 0.0786(5) 0.4027(3) 0.2089(12) C4F* C 0.1240(5) 0.3712(4) 0.1153(13) H3F* H 0.13140 0.38460 -0.00020 H4F* H 0.05520 0.43740 0.15330 H1F* H 0.09300 0.32710 0.56230 H2F* H 0.16800 0.27000 0.41830 C7F* C 0.1693(3) 0.2489(3) -0.0552(10) C11F* C 0.0986(4) 0.1735(4) -0.3389(11) C10F* C 0.0544(4) 0.2090(4) -0.2491(14) C9F* C 0.0880(4) 0.2452(3) -0.1134(12) H5F* H 0.05730 0.26890 -0.05420 H6F* H 0.00060 0.20740 -0.28440 H7F* H 0.07420 0.14710 -0.43160 C12F* C 0.3247(4) 0.3237(3) 0.2959(10) H8F* H 0.29610 0.34700 0.36250 Cu1D* Cu 0.50000 -0.0608(1) -0.50000 I1A* I 0.5904(1) 0.00000 -0.2401(1) N1A* N 0.5659(3) 0.1123(2) -0.6312(8) Cu1F* Cu 0.00000 0.4392(1) 0.50000 #END ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # ####################################################################### data_CSD_CIF_MAHTUL _database_code_CSD MAHTUL _database_code_depnum_ccdc_archive 'CCDC 252950' _chemical_formula_moiety 'C12 H8 Ag Cl N2' _chemical_formula_sum 'C12 H8 Ag Cl N2' _chemical_formula_iupac '[Ag Cl (C12 H8 N2)]' _chemical_formula_weight 323.52 _chemical_melting_point ? _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2' _symmetry_space_group_name_Hall c_2y _symmetry_Int_Tables_number 5 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +X,+Y,+Z 2 -X,+Y,-Z 3 1/2+X,1/2+Y,+Z 4 1/2-X,1/2+Y,-Z _cell_length_a 12.566(14) _cell_length_b 10.235(11) _cell_length_c 4.279(4) _cell_angle_alpha 90 _cell_angle_beta 104.92(4) _cell_angle_gamma 90 _cell_volume 531.7(8) _cell_formula_units_Z 2 _cell_measurement_reflns_used 2250 _cell_measurement_theta_min 3.4 _cell_measurement_theta_max 27.4 _cell_measurement_temperature 296.1 _exptl_crystal_description prism _exptl_crystal_colour red _exptl_crystal_size_max 0.10 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.10 _exptl_crystal_density_diffrn 2.020 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 316.00 _exptl_absorpt_coefficient_mu 2.114 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details '(ABSCOR; Higashi, 1995)' _exptl_absorpt_correction_T_min 0.456 _exptl_absorpt_correction_T_max 0.810 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.7107 _diffrn_measurement_device_type 'Rigaku R-AXIS RAPID' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 10.00 _diffrn_reflns_number 2616 _diffrn_reflns_av_R_equivalents 0.043 _diffrn_reflns_theta_max 27.40 _diffrn_reflns_theta_full 27.40 _diffrn_measured_fraction_theta_max 0.9954 _diffrn_measured_fraction_theta_full 0.9954 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -5 _diffrn_reflns_limit_l_max 5 _reflns_number_total 1215 _reflns_number_gt 686 _reflns_threshold_expression F^2^>2\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0360 _refine_ls_wR_factor_ref 0.0660 _refine_ls_goodness_of_fit_ref 0.887 _refine_ls_number_reflns 1215 _refine_ls_number_parameters 75 _refine_ls_hydrogen_treatment refall _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.0268P)^2^] where P = (Fo^2^+2Fc^2^)/3' _refine_ls_shift/su_max 0.0000 _refine_diff_density_max 0.41 _refine_diff_density_min -0.52 _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack (1983), 564 Friedel pairs [CHECK?]' _refine_ls_abs_structure_Flack 0.53(6) _refine_special_details ; Refinement using all reflections. The weighted R-factor (wR), goodness of fit (S) and R-factor (gt) are based on F, with F set to zero for negative F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.003 0.002 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; H H 0.000 0.000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; N N 0.006 0.003 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Ag Ag -0.897 1.101 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Cl Cl 0.148 0.159 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; _computing_data_collection 'PROCESS-AUTO (Rigaku/MSC, 2004)' _computing_cell_refinement PROCESS-AUTO _computing_data_reduction 'CrystalStructure (Rigaku/MSC, 2004) and CRYSTALS (Watkin et al., 1996)' _computing_structure_solution 'SIR97 (Altomare et al., 1999) and DIRDIF99 (Beurskens et al., 1999)' _computing_structure_refinement 'SHELXL97 (Sheldrick, 1997)' _computing_molecular_graphics 'ORTEPII (Johnson, 1996)' _computing_publication_material CrystalStructure loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_type_symbol Ag1 0.5000 0.50819(6) 0.0000 0.0562(2) Uani d S 1.00 2 . . Ag Cl1 0.5000 0.6411(2) -0.5000 0.0530(6) Uani d S 1.00 2 . . Cl N1 0.4093(4) 0.3159(4) 0.1200(10) 0.0410(10) Uani d . 1.00 1 . . N C1 0.3237(5) 0.3159(6) 0.2470(10) 0.053(2) Uani d . 1.00 1 . . C C2 0.2735(6) 0.2023(8) 0.318(2) 0.067(2) Uani d . 1.00 1 . . C C3 0.3164(6) 0.0841(7) 0.2600(10) 0.061(2) Uani d . 1.00 1 . . C C4 0.4080(6) 0.0796(6) 0.132(2) 0.045(2) Uani d . 1.00 1 . . C C5 0.4531(4) 0.1977(5) 0.0640(10) 0.0390(10) Uani d . 1.00 1 . . C C6 0.4563(6) -0.0409(6) 0.067(2) 0.063(3) Uani d . 1.00 1 . . C H1 0.2955 0.3959 0.2907 0.064 Uiso c R 1.00 1 . . H H2 0.2125 0.2064 0.4036 0.081 Uiso c R 1.00 1 . . H H3 0.2844 0.0068 0.3049 0.074 Uiso c R 1.00 1 . . H H6 0.4277 -0.1198 0.1161 0.075 Uiso c R 1.00 1 . . H loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Ag1 0.0726(5) 0.0397(3) 0.0601(4) 0.0000 0.0239(3) 0.0000 Cl1 0.084(2) 0.0370(10) 0.0470(10) 0.0000 0.0320(10) 0.0000 N1 0.043(3) 0.043(3) 0.040(3) 0.002(2) 0.014(2) 0.001(2) C1 0.053(4) 0.064(4) 0.043(3) 0.010(3) 0.014(3) 0.002(3) C2 0.046(4) 0.107(6) 0.049(4) -0.017(4) 0.013(3) 0.000(4) C3 0.063(5) 0.074(4) 0.040(3) -0.034(4) 0.001(3) 0.011(3) C4 0.053(5) 0.041(4) 0.035(3) -0.014(3) 0.000(3) 0.009(3) C5 0.048(4) 0.037(3) 0.027(3) -0.004(2) 0.001(3) 0.003(2) C6 0.081(8) 0.035(3) 0.053(5) -0.008(3) -0.016(4) 0.012(3) _geom_special_details ; ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Ag1 Cl1 . . 2.535(3) yes Ag1 Cl1 . 1_556 2.5350(10) no Ag1 N1 . . 2.396(5) yes Ag1 N1 . 2_655 2.396(5) no Cl1 Ag1 . 1_554 2.5350(10) no N1 C1 . . 1.323(9) no N1 C5 . . 1.376(7) no C1 C2 . . 1.390(10) no C1 H1 . . 0.9300 no C2 C3 . . 1.370(10) no C2 H2 . . 0.9300 no C3 C4 . . 1.400(10) no C3 H3 . . 0.9300 no C4 C5 . . 1.397(9) no C4 C6 . . 1.430(10) no C5 C5 . 2_655 1.423(8) no C6 C6 . 2_655 1.360(10) no C6 H6 . . 0.9300 no loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag Ag1 C1 3.333(7) . . no Ag1 C1 3.333(7) . 2_655 no Ag1 C5 3.257(5) . . no Ag1 C5 3.257(5) . 2_655 no Ag1 H1 3.3344 . . no Ag1 H1 3.3344 . 2_655 no Ag1 H2 3.4428 . 3_555 no Ag1 H2 3.4428 . 4_555 no Ag1 H3 3.4748 . 3_555 no Ag1 H3 3.4748 . 4_555 no Cl1 H1 3.5384 . 1_554 no Cl1 H1 3.5384 . 2_655 no Cl1 H2 2.8834 . 3_554 no Cl1 H2 2.8834 . 4_555 no Cl1 H6 2.9570 . 1_564 no Cl1 H6 2.9570 . 2_665 no N1 N1 2.733(8) . 2_655 no N1 N1 3.455(6) . 2_656 no N1 C2 2.394(9) . . no N1 C3 2.776(8) . . no N1 C4 2.420(8) . . no N1 C5 2.405(8) . 2_655 no N1 H1 3.5644 . 1_554 no N1 H1 1.9446 . . no N1 H2 3.5883 . 1_554 no N1 H2 3.2225 . . no N1 H3 3.2821 . 4_555 no C1 C3 2.375(9) . . no C1 C4 2.735(9) . . no C1 C5 2.318(9) . . no C1 H2 2.0345 . . no C1 H3 3.2206 . . no C1 H3 3.0969 . 4_555 no C1 H3 3.2680 . 4_556 no C1 H6 3.2093 . 4_555 no C2 C4 2.400(10) . . no C2 C5 2.750(10) . . no C2 C5 3.403(7) . 1_556 no C2 H1 2.0087 . . no C2 H3 2.0068 . . no C2 H6 3.2777 . 4_555 no C3 C5 2.396(9) . . no C3 C6 2.480(10) . . no C3 H1 3.2078 . . no C3 H1 3.0867 . 4_545 no C3 H1 3.2840 . 4_546 no C3 H2 2.0165 . . no C3 H6 2.6698 . . no C4 C4 2.820(10) . 2_655 no C4 C4 3.394(8) . 2_656 no C4 C5 2.440(10) . 2_655 no C4 C6 2.430(10) . 2_655 no C4 H1 3.3110 . 4_545 no C4 H2 3.2463 . . no C4 H3 3.5584 . 1_554 no C4 H3 2.0261 . . no C4 H6 2.0585 . . no C4 H6 3.2685 . 2_655 no C5 N1 2.405(8) . 2_655 no C5 C2 3.403(7) . 1_554 no C5 C4 2.440(10) . 2_655 no C5 C6 2.442(8) . . no C5 C6 2.811(9) . 2_655 no C5 H1 3.1566 . . no C5 H2 3.5703 . 1_554 no C5 H3 3.2395 . . no C5 H6 3.2778 . . no C6 C4 2.430(10) . 2_655 no C6 C5 2.811(9) . 2_655 no C6 C6 3.590(10) . 2_656 no C6 H1 3.2061 . 4_545 no C6 H3 3.4506 . 1_554 no C6 H3 2.6601 . . no C6 H6 1.9945 . 2_655 no C6 H6 3.5184 . 2_656 no H1 Cl1 3.5384 . 1_556 no H1 N1 3.5644 . 1_556 no H1 C3 3.0867 . 4_555 no H1 C3 3.2840 . 4_556 no H1 C4 3.3110 . 4_555 no H1 C6 3.2061 . 4_555 no H2 Ag1 3.4428 . 3_445 no H2 Cl1 2.8834 . 3_446 no H2 N1 3.5883 . 1_556 no H2 C5 3.5703 . 1_556 no H3 Ag1 3.4748 . 3_445 no H3 N1 3.2821 . 4_545 no H3 C1 3.0969 . 4_545 no H3 C1 3.2680 . 4_546 no H3 C4 3.5584 . 1_556 no H3 C6 3.4506 . 1_556 no H6 Cl1 2.9570 . 1_546 no H6 C1 3.2093 . 4_545 no H6 C2 3.2777 . 4_545 no H6 C4 3.2685 . 2_655 no H6 C6 1.9945 . 2_655 no H6 C6 3.5184 . 2_656 no loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag Cl1 Ag1 Cl1 . . 1_556 115.10(5) yes Cl1 Ag1 N1 . . . 136.50(10) yes Cl1 Ag1 N1 . . 2_655 99.00(10) yes Cl1 Ag1 N1 1_556 . . 99.00(10) no Cl1 Ag1 N1 1_556 . 2_655 136.50(10) no N1 Ag1 N1 . . 2_655 69.6(2) yes Ag1 Cl1 Ag1 1_554 . . 115.10(7) no C1 N1 Ag1 . . . 124.8(4) no C1 N1 C5 . . . 118.4(5) no C5 N1 Ag1 . . . 116.8(4) no C2 C1 N1 . . . 123.5(6) no C2 C1 H1 . . . 118.2479 no H1 C1 N1 . . . 118.2521 no C3 C2 C1 . . . 118.2(7) no C3 C2 H2 . . . 120.8984 no H2 C2 C1 . . . 120.8981 no C4 C3 C2 . . . 120.2(7) no C4 C3 H3 . . . 119.8908 no H3 C3 C2 . . . 119.8881 no C5 C4 C3 . . . 118.2(6) no C5 C4 C6 . . . 119.3(7) no C6 C4 C3 . . . 122.6(7) no C5 C5 N1 2_655 . . 118.4(5) no C5 C5 C4 2_655 . . 120.1(5) no C6 C6 C4 2_655 . . 120.6(6) no C6 C6 H6 2_655 . . 119.6858 no H6 C6 C4 . . . 119.6841 no loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag Cl1 Ag1 N1 C1 . . . . -101.2(4) no Ag1 N1 C1 C2 . . . . -179.1(4) no Ag1 N1 C5 C4 . . . . 178.8(4) no N1 C1 C2 C3 . . . . 1.2(9) no C1 C2 C3 C4 . . . . 0.1(7) no C2 C3 C4 C5 . . . . -0.6(8) no C3 C4 C5 N1 . . . . -0.1(6) no C3 C4 C6 H6 . . . . -1.9 no loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_D _geom_hbond_site_symmetry_H _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_publ_flag C2 H2 Cl1 . . 3_446 0.93 2.88 3.765(8) 159 yes C6 H6 Cl1 . . 1_546 0.93 2.96 3.716(7) 140 yes #END ########################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ########################################################################### # # This CIF contains data generated directly from an entry in the Cambridge # Structural Database and will include bibliographic, chemical, crystal, # experimental, refinement, and atomic coordinate data, as available. # # Copyright 2006 The Cambridge Crystallographic Data Centre # # This CIF is provided on the understanding that it is used for bona fide # research purposes only. It may contain copyright material of the CCDC # or of third parties, and may not be copied or further disseminated in # any form, whether machine-readable or not, except for the purpose of # generating routine backup copies on your local computer system. # # For further information about the CCDC, data deposition and data # retrieval see . Bona fide researchers may freely # download Mercury and enCIFer from this site to visualise CIF-encoded # structures and to carry out CIF format checking respectively. # ########################################################################### data_CSD_CIF_MUSGEM _audit_creation_date 2003-04-15 _audit_creation_method CSD-ConQuest-V1 _database_code_CSD MUSGEM _database_code_depnum_ccdc_archive 'CCDC 189665' _chemical_formula_sum 'C12 H8 Br1 Cu1 N2' _chemical_formula_moiety ; (C12 H8 Br1 Cu1 N2)n ; _journal_coden_Cambridge 29 _journal_volume 629 _journal_year 2003 _journal_page_first 45 _journal_name_full 'Z.Anorg.Allg.Chem. ' loop_ _publ_author_name "T.Kromp" "W.S.Sheldrick" "C.Nather" _chemical_name_systematic ; catena-((\m~3~-Bromo)-(1,7-phenanthroline)-copper(i)) ; _cell_volume 537.976 _exptl_crystal_colour 'yellow' _exptl_crystal_density_diffrn 1.998 _exptl_crystal_description 'needle' _diffrn_ambient_temperature 293 #These two values have been output from a single CSD field. _refine_ls_R_factor_gt 0.0592 _refine_ls_wR_factor_gt 0.0592 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 3.932(2) _cell_length_b 10.214(3) _cell_length_c 13.982(2) _cell_angle_alpha 104.695(15) _cell_angle_beta 93.50(2) _cell_angle_gamma 95.98(3) _cell_formula_units_Z 2 loop_ _atom_type_symbol _atom_type_radius_bond C 0.68 H 0.23 Br 1.21 Cu 1.22 N 0.68 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Br1 Br 0.7181(2) 0.12108(8) 0.42808(6) Cu1 Cu 0.2494(3) 0.12108(11) 0.53750(8) N1 N 0.4579(18) 0.6794(7) 0.9204(5) C1 C 0.592(2) 0.8095(9) 0.9432(6) H1 H 0.57650 0.86170 1.00740 C2 C 0.752(2) 0.8736(8) 0.8790(7) H2 H 0.83830 0.96560 0.89980 C3 C 0.780(2) 0.7988(8) 0.7842(6) H3 H 0.88900 0.83860 0.73940 C4 C 0.657(2) 0.5732(8) 0.6584(6) H4 H 0.76040 0.60980 0.61120 C5 C 0.527(2) 0.4392(8) 0.6329(6) H5 H 0.54630 0.38520 0.56950 N2 N 0.2237(16) 0.2439(6) 0.6739(5) C6 C 0.061(2) 0.1917(8) 0.7393(6) H6 H -0.03410 0.10070 0.71930 C7 C 0.027(2) 0.2646(8) 0.8346(6) H7 H -0.08920 0.22340 0.87740 C8 C 0.167(2) 0.4001(8) 0.8661(6) H8 H 0.14970 0.45000 0.93080 C9 C 0.3347(18) 0.4620(7) 0.8001(5) C10 C 0.4830(18) 0.6039(7) 0.8267(5) C11 C 0.6412(19) 0.6597(7) 0.7557(6) C12 C 0.3586(18) 0.3803(7) 0.7035(5) Br1* Br -0.2819(2) 0.12108(8) 0.42808(6) Br1A* Br 0.2819(2) -0.12108(8) 0.57192(6) Cu1* Cu 1.2494(3) 0.12108(11) 0.53750(8) Cu1A* Cu 0.7506(3) -0.12108(11) 0.46250(8) #END ########################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ########################################################################### # # This CIF contains data generated directly from an entry in the Cambridge # Structural Database and will include bibliographic, chemical, crystal, # experimental, refinement, and atomic coordinate data, as available. # # Copyright 2006 The Cambridge Crystallographic Data Centre # # This CIF is provided on the understanding that it is used for bona fide # research purposes only. It may contain copyright material of the CCDC # or of third parties, and may not be copied or further disseminated in # any form, whether machine-readable or not, except for the purpose of # generating routine backup copies on your local computer system. # # For further information about the CCDC, data deposition and data # retrieval see . Bona fide researchers may freely # download Mercury and enCIFer from this site to visualise CIF-encoded # structures and to carry out CIF format checking respectively. # ########################################################################### data_CSD_CIF_MUSGIQ _audit_creation_date 2003-04-15 _audit_creation_method CSD-ConQuest-V1 _database_code_CSD MUSGIQ _database_code_depnum_ccdc_archive 'CCDC 189666' _chemical_formula_sum 'C12 H8 Cu2 I2 N2' _chemical_formula_moiety ; (C12 H8 Cu2 I2 N2)n ; _journal_coden_Cambridge 29 _journal_volume 629 _journal_year 2003 _journal_page_first 45 _journal_name_full 'Z.Anorg.Allg.Chem. ' loop_ _publ_author_name "T.Kromp" "W.S.Sheldrick" "C.Nather" _chemical_name_systematic ; catena-((\m~4~-Iodo)-(\m~3~-iodo)-(1,7-phenanthroline)-di-copper(i)) ; _cell_volume 1303.768 _exptl_crystal_colour 'yellow' _exptl_crystal_density_diffrn 2.859 _exptl_crystal_description 'needle' _diffrn_ambient_temperature 153 #These two values have been output from a single CSD field. _refine_ls_R_factor_gt 0.0401 _refine_ls_wR_factor_gt 0.0401 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 21 21 21' _symmetry_Int_Tables_number 19 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 1/2-x,-y,1/2+z 3 -x,1/2+y,1/2-z 4 1/2+x,1/2-y,-z _cell_length_a 4.2450(9) _cell_length_b 12.009(2) _cell_length_c 25.575(5) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 loop_ _atom_type_symbol _atom_type_radius_bond C 0.68 H 0.23 Cu 1.17 I 1.40 N 0.68 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z I1 I -0.8855(2) -0.72063(7) -0.13754(4) I2 I -0.27893(19) -0.58959(6) -0.00294(4) Cu1 Cu -0.3851(5) -0.60114(14) -0.10792(7) Cu2 Cu -0.7698(5) -0.70712(15) -0.03712(7) C1 C -0.764(4) -0.3702(12) -0.0836(6) H1 H -0.72650 -0.42950 -0.06100 N1 N -0.441(3) -0.4572(9) -0.1482(4) C2 C -0.698(3) -0.2807(11) -0.1700(5) C3 C -0.630(3) -0.3716(10) -0.1353(5) C4 C -0.320(3) -0.4572(11) -0.1968(6) H2 H -0.18560 -0.51530 -0.20600 C5 C -0.941(4) -0.2849(12) -0.0675(5) H3 H -1.01440 -0.28330 -0.03320 C6 C -1.021(3) -0.1941(11) -0.1032(6) N2 N -0.966(3) -0.1089(10) -0.1883(5) C7 C -0.563(3) -0.2872(13) -0.2207(6) H4 H -0.60100 -0.23000 -0.24440 C8 C -0.384(5) -0.3732(12) -0.2354(6) H5 H -0.30410 -0.37840 -0.26920 C9 C -0.906(3) -0.1925(10) -0.1538(5) C10 C -1.147(3) -0.0301(12) -0.1714(7) H6 H -1.18820 0.02790 -0.19450 C11 C -1.219(3) -0.1066(12) -0.0874(6) H7 H -1.30230 -0.10540 -0.05380 C12 C -1.289(4) -0.0231(11) -0.1220(6) H8 H -1.42260 0.03530 -0.11320 Cu1* Cu -1.3851(5) -0.60114(14) -0.10792(7) I2* I -1.27893(19) -0.58959(6) -0.00294(4) I2C* I -0.77893(19) -0.91041(6) 0.00294(4) Cu2C* Cu -0.2698(5) -0.79288(15) 0.03712(7) Cu2* Cu 0.2302(5) -0.70712(15) -0.03712(7) I1* I 0.1145(2) -0.72063(7) -0.13754(4) #END ########################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ########################################################################### # # This CIF contains data generated directly from an entry in the Cambridge # Structural Database and will include bibliographic, chemical, crystal, # experimental, refinement, and atomic coordinate data, as available. # # Copyright 2006 The Cambridge Crystallographic Data Centre # # This CIF is provided on the understanding that it is used for bona fide # research purposes only. It may contain copyright material of the CCDC # or of third parties, and may not be copied or further disseminated in # any form, whether machine-readable or not, except for the purpose of # generating routine backup copies on your local computer system. # # For further information about the CCDC, data deposition and data # retrieval see . Bona fide researchers may freely # download Mercury and enCIFer from this site to visualise CIF-encoded # structures and to carry out CIF format checking respectively. # ########################################################################### data_CSD_CIF_MUSHAJ _audit_creation_date 2003-04-15 _audit_creation_method CSD-ConQuest-V1 _database_code_CSD MUSHAJ _database_code_depnum_ccdc_archive 'CCDC 189669' _chemical_formula_sum 'C12 H8 Br1 Cu1 N2' _chemical_formula_moiety ; (C12 H8 Br1 Cu1 N2)n ; _journal_coden_Cambridge 29 _journal_volume 629 _journal_year 2003 _journal_page_first 45 _journal_name_full 'Z.Anorg.Allg.Chem. ' loop_ _publ_author_name "T.Kromp" "W.S.Sheldrick" "C.Nather" _chemical_name_systematic ; catena-((\m~2~-Bromo)-(\m~2~-4,7-phenanthroline)-copper(i)) ; _cell_volume 1020.139 _exptl_crystal_colour 'yellow' _exptl_crystal_density_diffrn 2.107 _exptl_crystal_description 'needle' _diffrn_ambient_temperature 293 #These two values have been output from a single CSD field. _refine_ls_R_factor_gt 0.0983 _refine_ls_wR_factor_gt 0.0983 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C c' _symmetry_Int_Tables_number 9 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 x,-y,1/2+z 3 1/2+x,1/2+y,z 4 1/2+x,1/2-y,1/2+z _cell_length_a 4.0111(8) _cell_length_b 19.694(4) _cell_length_c 12.916(3) _cell_angle_alpha 90 _cell_angle_beta 91.00(3) _cell_angle_gamma 90 _cell_formula_units_Z 4 loop_ _atom_type_symbol _atom_type_radius_bond C 0.68 H 0.23 Br 1.21 Cu 1.52 N 0.68 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Br1 Br 0.7578(5) -0.12833(12) -0.9218(2) Cu1 Cu 0.2861(7) -0.17070(15) -0.8182(2) C1 C 0.171(8) -0.0358(13) -0.505(2) H1 H 0.14520 -0.00980 -0.44540 C2 C 0.041(8) -0.0128(13) -0.602(2) H2 H -0.07040 0.02840 -0.60870 C3 C 0.089(7) -0.0548(13) -0.6874(19) H3 H -0.00900 -0.04200 -0.75020 N1 N 0.267(6) -0.1130(8) -0.6849(14) C4 C 0.595(7) -0.1932(12) -0.5883(17) H4 H 0.66160 -0.21280 -0.65010 C5 C 0.682(7) -0.2224(15) -0.5014(18) H5 H 0.79930 -0.26310 -0.50230 N2 N 0.687(6) -0.2253(10) -0.3152(15) C6 C 0.621(8) -0.1945(17) -0.2251(19) H6 H 0.68040 -0.21670 -0.16400 C7 C 0.468(8) -0.1302(11) -0.218(2) H7 H 0.42650 -0.11100 -0.15370 C8 C 0.383(7) -0.0968(13) -0.307(2) H8 H 0.28400 -0.05410 -0.30370 C9 C 0.442(6) -0.1258(11) -0.3991(19) C10 C 0.333(8) -0.0965(12) -0.501(2) C11 C 0.399(7) -0.1310(12) -0.5925(18) C12 C 0.595(7) -0.1918(12) -0.4024(19) Br1* Br -0.2422(5) -0.12833(12) -0.9218(2) N2C* N 0.187(6) -0.2747(10) -0.8152(15) Cu1C* Cu 0.7861(7) -0.32930(15) -0.3182(2) Cu1* Cu 1.2861(7) -0.17070(15) -0.8182(2) #END ########################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ########################################################################### # # This CIF contains data generated directly from an entry in the Cambridge # Structural Database and will include bibliographic, chemical, crystal, # experimental, refinement, and atomic coordinate data, as available. # # Copyright 2006 The Cambridge Crystallographic Data Centre # # This CIF is provided on the understanding that it is used for bona fide # research purposes only. It may contain copyright material of the CCDC # or of third parties, and may not be copied or further disseminated in # any form, whether machine-readable or not, except for the purpose of # generating routine backup copies on your local computer system. # # For further information about the CCDC, data deposition and data # retrieval see . Bona fide researchers may freely # download Mercury and enCIFer from this site to visualise CIF-encoded # structures and to carry out CIF format checking respectively. # ########################################################################### data_CSD_CIF_MUSHEN _audit_creation_date 2003-04-15 _audit_creation_method CSD-ConQuest-V1 _database_code_CSD MUSHEN _database_code_depnum_ccdc_archive 'CCDC 189670' _chemical_formula_sum 'C12 H8 Cu1 I1 N2' _chemical_formula_moiety ; (C12 H8 Cu1 I1 N2)n ; _journal_coden_Cambridge 29 _journal_volume 629 _journal_year 2003 _journal_page_first 45 _journal_name_full 'Z.Anorg.Allg.Chem. ' loop_ _publ_author_name "T.Kromp" "W.S.Sheldrick" "C.Nather" _chemical_name_systematic ; catena-((\m~2~-Iodo)-(\m~2~-4,7-phenanthroline)-copper(i)) ; _cell_volume 2201.447 _exptl_crystal_colour 'orange' _exptl_crystal_density_diffrn 2.237 _exptl_crystal_description 'cubic' _diffrn_ambient_temperature 293 #These two values have been output from a single CSD field. _refine_ls_R_factor_gt 0.0334 _refine_ls_wR_factor_gt 0.0334 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'C c c a' _symmetry_Int_Tables_number 68 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 1/2+x,1/2+y,z 3 1/2+x,y,-z 4 x,-y,1/2+z 5 1/2-x,y,1/2+z 6 x,1/2+y,-z 7 1/2+x,1/2-y,1/2+z 8 -x,1/2+y,1/2+z 9 -x,-y,-z 10 -1/2-x,-1/2-y,-z 11 -1/2-x,-y,z 12 -x,y,-1/2-z 13 -1/2+x,-y,-1/2-z 14 -x,-1/2-y,z 15 -1/2-x,-1/2+y,-1/2-z 16 x,-1/2-y,-1/2-z _cell_length_a 8.9207(15) _cell_length_b 17.396(3) _cell_length_c 14.186(2) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 8 loop_ _atom_type_symbol _atom_type_radius_bond C 0.68 H 0.23 Cu 1.07 I 1.40 N 0.68 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z I1 I 0.25848(5) -0.25000 0.25000 Cu1 Cu 0.00000 -0.17453(4) 0.25000 C1 C 0.0147(7) -0.1462(3) 0.0421(3) H1 H 0.08730 -0.18450 0.04600 N1 N -0.0362(4) -0.1156(2) 0.1212(3) C2 C -0.0352(6) -0.1239(3) -0.0466(4) H2 H 0.00180 -0.14760 -0.10060 C3 C -0.1945(6) -0.0311(3) 0.0289(3) C4 C -0.3580(6) 0.0593(3) 0.1156(3) C5 C -0.1397(6) -0.0664(3) -0.0533(3) H3 H -0.32570 0.05080 -0.11210 C6 C -0.3015(7) 0.0276(3) 0.2009(3) H4 H -0.16240 -0.04600 0.25810 I1K* I -0.25848(5) -0.25000 0.25000 Cu1M* Cu 0.00000 -0.32547(4) 0.25000 C3J* C -0.3055(6) 0.0311(3) 0.0289(3) N1J* N -0.4638(4) 0.1156(2) 0.1212(3) Cu1J* Cu -0.50000 0.17453(4) 0.25000 C1J* C -0.5147(7) 0.1462(3) 0.0421(3) H1J* H -0.58730 0.18450 0.04600 C2J* C -0.4648(6) 0.1239(3) -0.0466(4) H2J* H -0.50180 0.14760 -0.10060 C5J* C -0.3603(6) 0.0664(3) -0.0533(3) C6J* C -0.1985(7) -0.0276(3) 0.2009(3) C4J* C -0.1420(6) -0.0593(3) 0.1156(3) H4J* H -0.33760 0.04600 0.25810 H3J* H -0.17430 -0.05080 -0.11210 N1K* N 0.0362(4) -0.1156(2) 0.3788(3) #END ########################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ########################################################################### # # This CIF contains data generated directly from an entry in the Cambridge # Structural Database and will include bibliographic, chemical, crystal, # experimental, refinement, and atomic coordinate data, as available. # # Copyright 2006 The Cambridge Crystallographic Data Centre # # This CIF is provided on the understanding that it is used for bona fide # research purposes only. It may contain copyright material of the CCDC # or of third parties, and may not be copied or further disseminated in # any form, whether machine-readable or not, except for the purpose of # generating routine backup copies on your local computer system. # # For further information about the CCDC, data deposition and data # retrieval see . Bona fide researchers may freely # download Mercury and enCIFer from this site to visualise CIF-encoded # structures and to carry out CIF format checking respectively. # ########################################################################### data_CSD_CIF_OHIZUA _audit_creation_date 2003-10-28 _audit_creation_method CSD-ConQuest-V1 _database_code_CSD OHIZUA _database_code_depnum_ccdc_archive 'CCDC 186737' _chemical_formula_sum 'C12 H8 Br2 Cu2 N2' _chemical_formula_moiety ; (C12 H8 Br2 Cu2 N2)n ; _journal_coden_Cambridge 155 _journal_volume 349 _journal_year 2003 _journal_page_first 123 _journal_name_full 'Inorg.Chim.Acta ' loop_ _publ_author_name "Shutao Wang" "Enbo Wang" "Yu Hou" "Yangguang Li" "Mei Yuan" "Nihai Hu" _chemical_name_systematic ; catena-((\m~3~-Bromo)-(\m~2~-bromo)-(1,10-phenanthroline-N,N')-copper(i)) ; _cell_volume 1288.198 _exptl_crystal_colour 'red' _exptl_crystal_density_diffrn 2.409 _exptl_special_details ; Isomorphous with the chloro analogue ; _exptl_crystal_description 'block' _diffrn_ambient_temperature 293 #These two values have been output from a single CSD field. _refine_ls_R_factor_gt 0.028 _refine_ls_wR_factor_gt 0.028 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 x,1/2-y,1/2+z 3 -x,-y,-z 4 -x,-1/2+y,-1/2-z _cell_length_a 3.8409(8) _cell_length_b 19.705(4) _cell_length_c 17.084(3) _cell_angle_alpha 90 _cell_angle_beta 94.94(3) _cell_angle_gamma 90 _cell_formula_units_Z 4 loop_ _atom_type_symbol _atom_type_radius_bond C 0.68 H 0.23 Br 1.21 Cu 1.31 N 0.68 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Br1 Br 0.45630(15) 0.64122(3) 0.02612(3) Br2 Br -0.01363(17) 0.82273(4) 0.08626(4) Cu1 Cu 0.9355(2) 0.62963(5) 0.12089(4) Cu2 Cu 0.4810(2) 0.75259(5) 0.07270(5) N1 N 1.1102(12) 0.6569(3) 0.2325(3) N2 N 1.0785(12) 0.5330(3) 0.1640(3) C1 C 1.1275(17) 0.7174(4) 0.2659(4) H1 H 1.03480 0.75440 0.23740 C2 C 1.2788(17) 0.7281(4) 0.3420(4) H2 H 1.28480 0.77140 0.36360 C3 C 1.4170(17) 0.6750(4) 0.3842(4) H3 H 1.52100 0.68180 0.43470 C4 C 1.4036(14) 0.6103(4) 0.3522(3) C5 C 1.2482(13) 0.6028(3) 0.2751(3) C6 C 1.2303(13) 0.5376(3) 0.2393(3) C7 C 1.3730(15) 0.4807(3) 0.2808(4) C8 C 1.3550(17) 0.4184(4) 0.2429(4) H4 H 1.44690 0.37990 0.26840 C9 C 1.2037(17) 0.4139(4) 0.1687(4) H5 H 1.18980 0.37230 0.14290 C10 C 1.0679(17) 0.4726(4) 0.1312(4) H6 H 0.96430 0.46850 0.08020 C11 C 1.5406(16) 0.5514(4) 0.3923(4) H7 H 1.64310 0.55580 0.44330 C12 C 1.5268(16) 0.4912(4) 0.3596(4) H8 H 1.61910 0.45420 0.38810 Cu1* Cu -0.0645(2) 0.62963(5) 0.12089(4) Cu2* Cu -0.5190(2) 0.75259(5) 0.07270(5) Br1* Br 1.45630(15) 0.64122(3) 0.02612(3) Br2* Br 0.98637(17) 0.82273(4) 0.08626(4) #END ########################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ########################################################################### # # This CIF contains data generated directly from an entry in the Cambridge # Structural Database and will include bibliographic, chemical, crystal, # experimental, refinement, and atomic coordinate data, as available. # # Copyright 2006 The Cambridge Crystallographic Data Centre # # This CIF is provided on the understanding that it is used for bona fide # research purposes only. It may contain copyright material of the CCDC # or of third parties, and may not be copied or further disseminated in # any form, whether machine-readable or not, except for the purpose of # generating routine backup copies on your local computer system. # # For further information about the CCDC, data deposition and data # retrieval see . Bona fide researchers may freely # download Mercury and enCIFer from this site to visualise CIF-encoded # structures and to carry out CIF format checking respectively. # ########################################################################### data_CSD_CIF_OLOJUU _audit_creation_date 2004-02-04 _audit_creation_method CSD-ConQuest-V1 _database_code_CSD OLOJUU _database_code_depnum_ccdc_archive 'CCDC 225651' _chemical_formula_sum 'C12 H8 Cd1 Cl2 N2' _chemical_formula_moiety ; (C12 H8 Cd1 Cl2 N2)n ; _journal_coeditor_code "IUCr BT6336" _journal_coden_Cambridge 1370 _journal_volume 59 _journal_year 2003 _journal_page_first m845 _journal_name_full 'Acta Crystallogr.,Sect.E:Struct.Rep.Online ' loop_ _publ_author_name "Hong-Bin Chen" "Zhao-Hui Zhou" "Hui-Lin Wan" "S.W.Ng" _chemical_name_systematic ; catena-bis(\m~2~-Chloro)-(1,10-phenanthroline)-cadmium(ii) ; _cell_volume 1203.262 _exptl_crystal_colour 'colorless' _exptl_crystal_density_diffrn 2.007 _exptl_crystal_description 'cylinder' _exptl_crystal_preparation 'ethanol/water' _diffrn_ambient_temperature ? _diffrn_special_details ; The study was carried out at room temperature,in the range 283-303K ; #These two values have been output from a single CSD field. _refine_ls_R_factor_gt 0.067 _refine_ls_wR_factor_gt 0.067 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 x,-y,1/2+z 3 1/2+x,1/2+y,z 4 1/2+x,1/2-y,1/2+z 5 -x,-y,-z 6 -x,y,-1/2-z 7 -1/2-x,-1/2-y,-z 8 -1/2-x,-1/2+y,-1/2-z _cell_length_a 16.860(1) _cell_length_b 10.5210(7) _cell_length_c 7.2325(5) _cell_angle_alpha 90 _cell_angle_beta 110.298(1) _cell_angle_gamma 90 _cell_formula_units_Z 4 loop_ _atom_type_symbol _atom_type_radius_bond C 0.68 H 0.23 Cd 1.69 Cl 0.99 N 0.68 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Cd1 Cd 0.00000 0.57134(6) -1.75000 Cl1 Cl 0.0963(1) 0.4227(2) -1.4893(3) N1 N -0.0760(4) 0.7536(6) -1.901(1) C1 C -0.1514(6) 0.7521(9) -2.046(1) C2 C -0.1959(6) 0.863(1) -2.119(2) C3 C -0.1601(6) 0.978(1) -2.042(1) C4 C -0.0802(6) 0.9834(7) -1.897(1) C5 C -0.0395(3) 0.8671(7) -1.8251(8) C6 C 0.0398(4) 1.0989(9) -1.678(1) H1 H 0.17470 0.67450 -1.40030 H2 H 0.24890 0.85980 -1.28300 H3 H 0.18990 1.05240 -1.41240 H4 H -0.06670 1.17560 -1.86830 Cd1A* Cd 0.00000 0.42866(6) -1.25000 Cl1A* Cl 0.0963(1) 0.5773(2) -1.9893(3) Cl1D* Cl -0.0963(1) 0.5773(2) -1.5107(3) Cl1E* Cl -0.0963(1) 0.4227(2) -2.0107(3) C5E* C 0.0395(3) 0.8671(7) -1.6749(8) N1E* N 0.0760(4) 0.7536(6) -1.599(1) C1E* C 0.1514(6) 0.7521(9) -1.454(1) C2E* C 0.1959(6) 0.863(1) -1.381(2) C3E* C 0.1601(6) 0.978(1) -1.458(1) C4E* C 0.0802(6) 0.9834(7) -1.603(1) C6E* C -0.0398(4) 1.0989(9) -1.822(1) H4E* H 0.06670 1.17560 -1.63170 H3E* H -0.18990 1.05240 -2.08760 H2E* H -0.24890 0.85980 -2.21700 H1E* H -0.17470 0.67450 -2.09970 #END ########################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ########################################################################### # # This CIF contains data generated directly from an entry in the Cambridge # Structural Database and will include bibliographic, chemical, crystal, # experimental, refinement, and atomic coordinate data, as available. # # Copyright 2006 The Cambridge Crystallographic Data Centre # # This CIF is provided on the understanding that it is used for bona fide # research purposes only. It may contain copyright material of the CCDC # or of third parties, and may not be copied or further disseminated in # any form, whether machine-readable or not, except for the purpose of # generating routine backup copies on your local computer system. # # For further information about the CCDC, data deposition and data # retrieval see . Bona fide researchers may freely # download Mercury and enCIFer from this site to visualise CIF-encoded # structures and to carry out CIF format checking respectively. # ########################################################################### data_CSD_CIF_RAQKUP _audit_creation_date 1997-07-29 _audit_creation_method CSD-ConQuest-V1 _database_code_CSD RAQKUP _chemical_formula_sum 'C12 H8 I2 N2 Pb1' _chemical_formula_moiety ; (C12 H8 I2 N2 Pb1)n ; _journal_coden_Cambridge 154 _journal_volume 49 _journal_year 1996 _journal_page_first 1089 _journal_name_full 'Aust.J.Chem. ' loop_ _publ_author_name "G.A.Bowmaker" "J.M.Harrowfield" "H.Miyamae" "T.M.Shand" "B.W.Skelton" "A.A.Soudi" "A.H.White" _chemical_name_systematic ; catena-(bis(\m~2~-Iodo)-(1,10-phenanthroline)-lead(ii)) ; _cell_volume 1472.468 _exptl_crystal_density_diffrn 2.89 _exptl_special_details ; Isomorphous with the chloro- and bromo- phenanthroline and iodo-bipyridyl anal ogues ; _diffrn_ambient_temperature ? _diffrn_special_details ; The study was carried out at room temperature,in the range 283-303K ; #These two values have been output from a single CSD field. _refine_ls_R_factor_gt 0.041 _refine_ls_wR_factor_gt 0.041 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,1/2-z 3 1/2+x,1/2+y,z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 x,-y,-1/2+z 7 -1/2-x,-1/2-y,-z 8 -1/2+x,-1/2-y,-1/2+z _cell_length_a 16.417(7) _cell_length_b 11.146(4) _cell_length_c 8.263(6) _cell_angle_alpha 90 _cell_angle_beta 103.13(5) _cell_angle_gamma 90 _cell_formula_units_Z 4 loop_ _atom_type_symbol _atom_type_radius_bond C 0.68 H 0.23 I 1.40 N 0.68 Pb 1.54 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Pb1 Pb 1.00000 0.07172(5) 0.25000 N1 N 0.9314(5) 0.2615(9) 0.116(1) C1 C 0.8634(9) 0.265(1) -0.006(2) C2 C 0.824(1) 0.365(2) -0.074(2) C3 C 0.855(1) 0.474(2) -0.012(2) C4 C 0.925(1) 0.479(1) 0.118(2) C5 C 0.9624(7) 0.368(1) 0.180(2) C6 C 0.964(1) 0.587(1) 0.188(3) I1 I 0.86921(5) 0.10010(8) 0.4812(1) H1 H 0.83940 0.18590 -0.05160 H2 H 0.77430 0.36020 -0.16430 H3 H 0.82560 0.54690 -0.06000 H4 H 0.94000 0.66510 0.14670 C5A* C 1.0376(7) 0.368(1) 0.320(2) N1A* N 1.0686(5) 0.2615(9) 0.384(1) Pb1D* Pb 1.00000 -0.07172(5) 0.75000 I1D* I 1.13079(5) -0.10010(8) 0.5188(1) I1A* I 1.13079(5) 0.10010(8) 0.0188(1) I1E I 0.86921(5) -0.10010(8) -0.0188(1) C1A* C 1.1366(9) 0.265(1) 0.506(2) C2A* C 1.176(1) 0.365(2) 0.574(2) C3A* C 1.145(1) 0.474(2) 0.512(2) C4A* C 1.075(1) 0.479(1) 0.382(2) C6A* C 1.036(1) 0.587(1) 0.312(3) H4A* H 1.06000 0.66510 0.35330 H3A* H 1.17440 0.54690 0.56000 H2A* H 1.22570 0.36020 0.66430 H1A* H 1.16060 0.18590 0.55160 #END ########################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ########################################################################### # # This CIF contains data generated directly from an entry in the Cambridge # Structural Database and will include bibliographic, chemical, crystal, # experimental, refinement, and atomic coordinate data, as available. # # Copyright 2006 The Cambridge Crystallographic Data Centre # # This CIF is provided on the understanding that it is used for bona fide # research purposes only. It may contain copyright material of the CCDC # or of third parties, and may not be copied or further disseminated in # any form, whether machine-readable or not, except for the purpose of # generating routine backup copies on your local computer system. # # For further information about the CCDC, data deposition and data # retrieval see . Bona fide researchers may freely # download Mercury and enCIFer from this site to visualise CIF-encoded # structures and to carry out CIF format checking respectively. # ########################################################################### data_CSD_CIF_RAQKUP01 _audit_creation_date 2000-04-27 _audit_creation_method CSD-ConQuest-V1 _database_code_CSD RAQKUP01 _database_code_depnum_ccdc_archive 'CCDC 118121' _chemical_formula_sum 'C12 H8 I2 N2 Pb1' _chemical_formula_moiety ; (C12 H8 I2 N2 Pb1)n ; _journal_coden_Cambridge 580 _journal_volume 18 _journal_year 1999 _journal_page_first 3491 _journal_name_full 'Polyhedron ' loop_ _publ_author_name "Han-Guo Zhu" "Yan Xu" "Zhi Yu" "Qian-Jing Wu" "Hoong-Kun Fun" "Xiao-Zeng You" _chemical_name_systematic ; catena-(bis(\m~2~-Iodo)-(1,10-phenanthroline)-lead) ; _cell_volume 1465.660 _exptl_crystal_colour 'yellow' _exptl_crystal_density_diffrn 2.91 _exptl_crystal_description 'prism' _diffrn_ambient_temperature ? _diffrn_special_details ; The study was carried out at room temperature,in the range 283-303K ; #These two values have been output from a single CSD field. _refine_ls_R_factor_gt 0.037 _refine_ls_wR_factor_gt 0.037 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 1/2+x,1/2+y,z 3 x,-y,1/2+z 4 1/2+x,1/2-y,1/2+z 5 -x,-y,-z 6 -1/2-x,-1/2-y,-z 7 -x,y,-1/2-z 8 -1/2-x,-1/2+y,-1/2-z _cell_length_a 16.400(3) _cell_length_b 11.132(2) _cell_length_c 8.240(2) _cell_angle_alpha 90 _cell_angle_beta 103.02(2) _cell_angle_gamma 90 _cell_formula_units_Z 4 loop_ _atom_type_symbol _atom_type_radius_bond C 0.68 H 0.23 I 1.40 N 0.68 Pb 1.54 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Pb1 Pb 0.00000 0.07182(5) -1.25000 I1 I -0.13080(4) 0.10012(7) -1.01873(9) N1 N -0.0690(4) 0.2611(8) -1.3814(9) C1 C -0.0365(6) 0.371(1) -1.319(1) C2 C 0.075(1) 0.477(1) -1.117(2) C3 C 0.145(1) 0.474(2) -0.989(3) C4 C 0.1747(8) 0.368(2) -0.930(2) C5 C 0.1354(8) 0.261(1) -0.996(2) C6 C 0.035(1) 0.586(1) -1.187(3) H1 H -0.17232 0.54629 -1.55639 H2 H -0.22301 0.36483 -1.65854 H3 H -0.15807 0.18624 -1.54866 H4 H -0.05806 0.66029 -1.35774 Pb1B Pb 0.00000 -0.07182(5) -0.75000 I1B* I -0.13080(4) -0.10012(7) -1.51873(9) I1D* I 0.13080(4) -0.10012(7) -0.98127(9) I1F* I 0.13080(4) 0.10012(7) -1.48127(9) C1F* C 0.0365(6) 0.371(1) -1.181(1) N1F* N 0.0690(4) 0.2611(8) -1.1186(9) C6F* C -0.035(1) 0.586(1) -1.313(3) C2F* C -0.075(1) 0.477(1) -1.383(2) C3F* C -0.145(1) 0.474(2) -1.511(3) C4F* C -0.1747(8) 0.368(2) -1.570(2) C5F* C -0.1354(8) 0.261(1) -1.504(2) H4F* H 0.05806 0.66029 -1.14226 H1F* H 0.17232 0.54629 -0.94361 H2F* H 0.22301 0.36483 -0.84146 H3F* H 0.15807 0.18624 -0.95134 #END ########################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ########################################################################### # # This CIF contains data generated directly from an entry in the Cambridge # Structural Database and will include bibliographic, chemical, crystal, # experimental, refinement, and atomic coordinate data, as available. # # Copyright 2006 The Cambridge Crystallographic Data Centre # # This CIF is provided on the understanding that it is used for bona fide # research purposes only. It may contain copyright material of the CCDC # or of third parties, and may not be copied or further disseminated in # any form, whether machine-readable or not, except for the purpose of # generating routine backup copies on your local computer system. # # For further information about the CCDC, data deposition and data # retrieval see . Bona fide researchers may freely # download Mercury and enCIFer from this site to visualise CIF-encoded # structures and to carry out CIF format checking respectively. # ########################################################################### data_CSD_CIF_RAQLAW _audit_creation_date 1997-07-29 _audit_creation_method CSD-ConQuest-V1 _database_code_CSD RAQLAW _chemical_formula_sum 'C12 H8 Br2 N2 Pb1' _chemical_formula_moiety ; (C12 H8 Br2 N2 Pb1)n ; _journal_coden_Cambridge 154 _journal_volume 49 _journal_year 1996 _journal_page_first 1089 _journal_name_full 'Aust.J.Chem. ' loop_ _publ_author_name "G.A.Bowmaker" "J.M.Harrowfield" "H.Miyamae" "T.M.Shand" "B.W.Skelton" "A.A.Soudi" "A.H.White" _chemical_name_systematic ; catena-(bis(\m~2~-Bromo)-(1,10-phenanthroline)-lead(ii)) ; _cell_volume 1357.862 _exptl_crystal_density_diffrn 2.68 _exptl_special_details ; Isomorphous with the iodo- and chloro-phenanthroline and iodo-bipyridyl analog ues ; _diffrn_ambient_temperature ? _diffrn_special_details ; The study was carried out at room temperature,in the range 283-303K ; #These two values have been output from a single CSD field. _refine_ls_R_factor_gt 0.046 _refine_ls_wR_factor_gt 0.046 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,1/2-z 3 1/2+x,1/2+y,z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 x,-y,-1/2+z 7 -1/2-x,-1/2-y,-z 8 -1/2+x,-1/2-y,-1/2+z _cell_length_a 16.080(4) _cell_length_b 10.588(4) _cell_length_c 8.248(3) _cell_angle_alpha 90 _cell_angle_beta 104.77(3) _cell_angle_gamma 90 _cell_formula_units_Z 4 loop_ _atom_type_symbol _atom_type_radius_bond C 0.68 H 0.23 Br 1.21 N 0.68 Pb 1.54 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Pb1 Pb 1.00000 0.06158(4) 0.25000 N1 N 0.9302(6) 0.2617(7) 0.1148(9) C1 C 0.8609(8) 0.264(1) -0.012(1) C2 C 0.8204(9) 0.372(2) -0.081(2) C3 C 0.852(1) 0.483(2) -0.017(2) C4 C 0.9242(9) 0.489(1) 0.116(2) C5 C 0.9635(7) 0.3731(8) 0.182(1) C6 C 0.966(1) 0.603(1) 0.190(2) Br1 Br 0.87465(8) 0.0902(1) 0.4613(1) H1 H 0.83710 0.18120 -0.06060 H2 H 0.76910 0.36910 -0.17530 H3 H 0.82250 0.56000 -0.06630 H4 H 0.94300 0.68420 0.14580 C5A* C 1.0365(7) 0.3731(8) 0.318(1) N1A* N 1.0698(6) 0.2617(7) 0.3852(9) Pb1D* Pb 1.00000 -0.06158(4) 0.75000 Br1D* Br 1.12535(8) -0.0902(1) 0.5387(1) Br1A* Br 1.12535(8) 0.0902(1) 0.0387(1) Br1E Br 0.87465(8) -0.0902(1) -0.0387(1) C1A* C 1.1391(8) 0.264(1) 0.512(1) C2A* C 1.1796(9) 0.372(2) 0.581(2) C3A* C 1.148(1) 0.483(2) 0.517(2) C4A* C 1.0758(9) 0.489(1) 0.384(2) C6A* C 1.034(1) 0.603(1) 0.310(2) H4A* H 1.05700 0.68420 0.35420 H3A* H 1.17750 0.56000 0.56630 H2A* H 1.23090 0.36910 0.67530 H1A* H 1.16290 0.18120 0.56060 #END ########################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ########################################################################### # # This CIF contains data generated directly from an entry in the Cambridge # Structural Database and will include bibliographic, chemical, crystal, # experimental, refinement, and atomic coordinate data, as available. # # Copyright 2006 The Cambridge Crystallographic Data Centre # # This CIF is provided on the understanding that it is used for bona fide # research purposes only. It may contain copyright material of the CCDC # or of third parties, and may not be copied or further disseminated in # any form, whether machine-readable or not, except for the purpose of # generating routine backup copies on your local computer system. # # For further information about the CCDC, data deposition and data # retrieval see . Bona fide researchers may freely # download Mercury and enCIFer from this site to visualise CIF-encoded # structures and to carry out CIF format checking respectively. # ########################################################################### data_CSD_CIF_RAQLEA _audit_creation_date 1997-07-29 _audit_creation_method CSD-ConQuest-V1 _database_code_CSD RAQLEA _chemical_formula_sum 'C12 H8 Cl2 N2 Pb1' _chemical_formula_moiety ; (C12 H8 Cl2 N2 Pb1)n ; _journal_coden_Cambridge 154 _journal_volume 49 _journal_year 1996 _journal_page_first 1089 _journal_name_full 'Aust.J.Chem. ' loop_ _publ_author_name "G.A.Bowmaker" "J.M.Harrowfield" "H.Miyamae" "T.M.Shand" "B.W.Skelton" "A.A.Soudi" "A.H.White" _chemical_name_systematic ; catena-(bis(\m~2~-Chloro)-(1,10-phenanthroline)-lead(ii)) ; _cell_volume 1294.766 _exptl_crystal_density_diffrn 2.35 _exptl_special_details ; Isomorphous with the iodo- and bromo-phenanthroline and iodo-bipyridyl analogu es ; _diffrn_ambient_temperature ? _diffrn_special_details ; The study was carried out at room temperature,in the range 283-303K ; #These two values have been output from a single CSD field. _refine_ls_R_factor_gt 0.034 _refine_ls_wR_factor_gt 0.034 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,1/2-z 3 1/2+x,1/2+y,z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 x,-y,-1/2+z 7 -1/2-x,-1/2-y,-z 8 -1/2+x,-1/2-y,-1/2+z _cell_length_a 15.979(5) _cell_length_b 10.242(3) _cell_length_c 8.247(8) _cell_angle_alpha 90 _cell_angle_beta 106.40(6) _cell_angle_gamma 90 _cell_formula_units_Z 4 loop_ _atom_type_symbol _atom_type_radius_bond C 0.68 H 0.23 Cl 0.99 N 0.68 Pb 1.64 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Pb1 Pb 1.00000 0.05249(3) 0.25000 N1 N 0.9282(4) 0.2583(6) 0.1123(8) C1 C 0.8574(5) 0.260(1) -0.020(1) C2 C 0.8157(6) 0.376(1) -0.090(1) C3 C 0.8504(9) 0.492(1) -0.022(2) C4 C 0.9235(8) 0.494(1) 0.112(1) C5 C 0.9616(5) 0.3742(7) 0.179(1) C6 C 0.9645(8) 0.612(1) 0.186(2) Cl1 Cl 0.8807(1) 0.0850(2) 0.4480(3) H1 H 0.83340 0.17460 -0.07240 H2 H 0.76250 0.37350 -0.18630 H3 H 0.82180 0.57300 -0.06890 H4 H 0.93860 0.69690 0.13880 C5A* C 1.0384(5) 0.3742(7) 0.321(1) N1A* N 1.0718(4) 0.2583(6) 0.3877(8) Pb1D* Pb 1.00000 -0.05249(3) 0.75000 Cl1D* Cl 1.1193(1) -0.0850(2) 0.5520(3) Cl1A* Cl 1.1193(1) 0.0850(2) 0.0520(3) Cl1E Cl 0.8807(1) -0.0850(2) -0.0520(3) C1A* C 1.1426(5) 0.260(1) 0.520(1) C2A* C 1.1843(6) 0.376(1) 0.590(1) C3A* C 1.1496(9) 0.492(1) 0.522(2) C4A* C 1.0765(8) 0.494(1) 0.388(1) C6A* C 1.0355(8) 0.612(1) 0.314(2) H4A* H 1.06140 0.69690 0.36120 H3A* H 1.17820 0.57300 0.56890 H2A* H 1.23750 0.37350 0.68630 H1A* H 1.16660 0.17460 0.57240 #END ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # ####################################################################### data_CSD_CIF_RUYTEK _database_code_CSD RUYTEK _database_code_depnum_ccdc_archive 'CCDC 171241' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C24 H16 Br2 Cu4 I3 N4 ' _chemical_formula_weight 1155.11 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Cu' 'Cu' 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Br' 'Br' -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'I' 'I' -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting ? _symmetry_space_group_name_H-M ? loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 14.054(3) _cell_length_b 13.700(3) _cell_length_c 15.920(3) _cell_angle_alpha 90.00 _cell_angle_beta 114.16(3) _cell_angle_gamma 90.00 _cell_volume 2796.9(10) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_size_max ? _exptl_crystal_size_mid ? _exptl_crystal_size_min ? _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 3.535 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1066 _exptl_absorpt_coefficient_mu 15.607 _exptl_absorpt_correction_type ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 6312 _diffrn_reflns_av_R_equivalents 0.0000 _diffrn_reflns_av_sigmaI/netI 0.0310 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_theta_min 1.59 _diffrn_reflns_theta_max 27.40 _reflns_number_total 6312 _reflns_number_gt 5107 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 6312 _refine_ls_number_parameters 334 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0559 _refine_ls_R_factor_gt 0.0446 _refine_ls_wR_factor_ref 0.1493 _refine_ls_wR_factor_gt 0.1437 _refine_ls_goodness_of_fit_ref 1.101 _refine_ls_restrained_S_all 1.101 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group I2 I 0.26256(4) 0.61147(4) 0.02414(3) 0.03799(14) Uani 1 1 d . . . I1 I 0.00685(4) 0.41492(4) -0.11716(3) 0.04129(15) Uani 1 1 d . . . I3 I 0.56671(4) 0.44165(5) 0.14129(4) 0.04685(16) Uani 1 1 d . . . Br1 Br 0.30138(5) 0.31278(5) -0.07760(5) 0.03019(16) Uani 1 1 d . . . Br2 Br 0.22344(6) 0.36654(6) 0.14543(5) 0.03546(18) Uani 1 1 d . . . Cu1 Cu 0.24177(6) 0.15634(6) -0.03176(5) 0.02782(19) Uani 1 1 d . . . Cu4 Cu 0.40893(9) 0.51395(11) 0.00610(8) 0.0583(3) Uani 1 1 d . . . Cu3 Cu 0.22778(13) 0.42239(10) -0.00235(10) 0.0687(4) Uani 1 1 d . . . Cu2 Cu 0.09941(16) 0.48856(16) 0.05662(11) 0.1072(8) Uani 1 1 d . . . C14 C 0.5157(6) 0.1526(7) 0.2193(5) 0.0409(17) Uani 1 1 d . . . H14A H 0.5507 0.1944 0.2683 0.049 Uiso 1 1 calc R . . N1 N 0.0978(4) 0.1628(4) -0.1299(4) 0.0287(11) Uani 1 1 d . . . N2 N 0.1602(5) 0.1318(4) 0.0501(4) 0.0298(12) Uani 1 1 d . . . N4 N 0.2765(4) 0.0206(4) -0.0780(4) 0.0250(10) Uani 1 1 d . . . C16 C 0.4957(5) -0.0054(6) 0.1457(5) 0.0336(15) Uani 1 1 d . . . C19 C 0.3868(5) -0.1197(5) -0.0127(5) 0.0326(14) Uani 1 1 d . . . C21 C 0.2547(6) -0.1247(6) -0.1663(5) 0.0385(16) Uani 1 1 d . . . H21A H 0.2196 -0.1574 -0.2216 0.046 Uiso 1 1 calc R . . C17 C 0.5236(6) -0.1036(6) 0.1408(6) 0.0416(18) Uani 1 1 d . . . H17A H 0.5797 -0.1305 0.1900 0.050 Uiso 1 1 calc R . . C15 C 0.5480(5) 0.0564(6) 0.2219(5) 0.0386(17) Uani 1 1 d . . . H15A H 0.6037 0.0328 0.2734 0.046 Uiso 1 1 calc R . . N3 N 0.3787(4) 0.1281(4) 0.0719(4) 0.0291(11) Uani 1 1 d . . . C11 C 0.0547(6) 0.1363(5) -0.0022(5) 0.0304(14) Uani 1 1 d . . . C12 C 0.0222(5) 0.1499(5) -0.0986(5) 0.0296(13) Uani 1 1 d . . . C24 C 0.4114(5) 0.0353(5) 0.0729(4) 0.0277(13) Uani 1 1 d . . . C23 C 0.3561(5) -0.0222(5) -0.0084(4) 0.0247(12) Uani 1 1 d . . . C22 C 0.2284(5) -0.0280(5) -0.1556(4) 0.0315(14) Uani 1 1 d . . . H22A H 0.1755 0.0027 -0.2046 0.038 Uiso 1 1 calc R . . C18 C 0.4707(6) -0.1591(6) 0.0662(6) 0.0419(18) Uani 1 1 d . . . H18A H 0.4890 -0.2243 0.0661 0.050 Uiso 1 1 calc R . . C4 C -0.0851(5) 0.1479(5) -0.1586(5) 0.0353(16) Uani 1 1 d . . . C20 C 0.3337(6) -0.1707(5) -0.0932(6) 0.0367(16) Uani 1 1 d . . . H20A H 0.3507 -0.2354 -0.0985 0.044 Uiso 1 1 calc R . . C13 C 0.4300(6) 0.1859(6) 0.1422(5) 0.0396(17) Uani 1 1 d . . . H13A H 0.4086 0.2504 0.1405 0.048 Uiso 1 1 calc R . . C10 C 0.1915(7) 0.1159(6) 0.1398(5) 0.0414(18) Uani 1 1 d . . . H10A H 0.2629 0.1132 0.1756 0.050 Uiso 1 1 calc R . . C1 C 0.0713(6) 0.1749(6) -0.2192(5) 0.0350(15) Uani 1 1 d . . . H1A H 0.1226 0.1872 -0.2405 0.042 Uiso 1 1 calc R . . C7 C -0.0203(6) 0.1252(6) 0.0343(6) 0.0400(17) Uani 1 1 d . . . C5 C -0.1584(6) 0.1385(6) -0.1189(8) 0.054(2) Uani 1 1 d . . . H5A H -0.2291 0.1381 -0.1574 0.064 Uiso 1 1 calc R . . C3 C -0.1105(6) 0.1561(6) -0.2520(6) 0.0442(19) Uani 1 1 d . . . H3A H -0.1798 0.1525 -0.2941 0.053 Uiso 1 1 calc R . . C9 C 0.1253(8) 0.1033(7) 0.1837(6) 0.051(2) Uani 1 1 d . . . H9A H 0.1516 0.0909 0.2466 0.061 Uiso 1 1 calc R . . C2 C -0.0337(7) 0.1694(6) -0.2820(5) 0.0440(19) Uani 1 1 d . . . H2A H -0.0507 0.1750 -0.3447 0.053 Uiso 1 1 calc R . . C8 C 0.0188(8) 0.1095(7) 0.1315(7) 0.054(2) Uani 1 1 d . . . H8A H -0.0273 0.1035 0.1597 0.065 Uiso 1 1 calc R . . C6 C -0.1290(7) 0.1301(7) -0.0270(8) 0.055(2) Uani 1 1 d . . . H6A H -0.1795 0.1275 -0.0033 0.066 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 I2 0.0377(3) 0.0350(3) 0.0396(3) 0.00391(19) 0.0142(2) 0.00308(19) I1 0.0365(3) 0.0451(3) 0.0367(3) -0.0083(2) 0.0094(2) 0.0080(2) I3 0.0456(3) 0.0556(3) 0.0421(3) 0.0060(2) 0.0207(2) 0.0104(2) Br1 0.0296(3) 0.0251(3) 0.0358(3) 0.0008(3) 0.0133(3) 0.0023(2) Br2 0.0381(4) 0.0359(4) 0.0323(3) 0.0058(3) 0.0142(3) 0.0058(3) Cu1 0.0237(4) 0.0304(4) 0.0253(4) 0.0027(3) 0.0059(3) 0.0040(3) Cu4 0.0483(6) 0.0812(9) 0.0499(6) 0.0130(6) 0.0246(5) 0.0230(6) Cu3 0.1010(10) 0.0548(7) 0.0791(9) 0.0037(6) 0.0661(8) 0.0145(7) Cu2 0.1225(14) 0.1414(17) 0.0677(9) 0.0273(10) 0.0491(9) 0.0994(14) C14 0.033(4) 0.054(5) 0.029(3) -0.009(3) 0.007(3) -0.009(3) N1 0.026(3) 0.025(3) 0.033(3) -0.003(2) 0.010(2) 0.002(2) N2 0.039(3) 0.022(3) 0.030(3) -0.003(2) 0.016(2) -0.003(2) N4 0.028(3) 0.021(3) 0.027(3) 0.005(2) 0.012(2) 0.004(2) C16 0.024(3) 0.044(4) 0.032(3) 0.014(3) 0.011(3) 0.000(3) C19 0.030(3) 0.031(3) 0.042(4) 0.004(3) 0.020(3) -0.002(3) C21 0.043(4) 0.032(4) 0.039(4) -0.007(3) 0.015(3) -0.004(3) C17 0.034(4) 0.043(4) 0.048(4) 0.022(4) 0.015(3) 0.008(3) C15 0.026(3) 0.057(5) 0.025(3) 0.012(3) 0.003(3) -0.001(3) N3 0.030(3) 0.029(3) 0.026(3) 0.000(2) 0.009(2) 0.002(2) C11 0.041(4) 0.018(3) 0.036(3) -0.007(3) 0.020(3) -0.003(3) C12 0.032(3) 0.019(3) 0.039(4) -0.005(3) 0.015(3) -0.003(2) C24 0.022(3) 0.034(3) 0.028(3) 0.006(3) 0.011(2) -0.001(2) C23 0.024(3) 0.024(3) 0.032(3) 0.003(2) 0.017(2) 0.000(2) C22 0.035(3) 0.030(3) 0.026(3) -0.001(3) 0.009(3) -0.001(3) C18 0.041(4) 0.028(4) 0.059(5) 0.011(3) 0.022(4) 0.009(3) C4 0.023(3) 0.025(3) 0.051(4) -0.001(3) 0.009(3) 0.001(3) C20 0.040(4) 0.024(3) 0.052(4) 0.000(3) 0.024(3) 0.002(3) C13 0.039(4) 0.045(4) 0.032(4) 0.002(3) 0.012(3) -0.002(3) C10 0.060(5) 0.034(4) 0.030(3) -0.002(3) 0.018(3) -0.012(4) C1 0.035(4) 0.039(4) 0.029(3) 0.002(3) 0.010(3) 0.006(3) C7 0.042(4) 0.031(4) 0.054(4) -0.009(3) 0.026(3) -0.008(3) C5 0.028(4) 0.037(4) 0.089(7) -0.007(4) 0.018(4) -0.003(3) C3 0.032(4) 0.037(4) 0.046(4) -0.003(3) -0.002(3) 0.003(3) C9 0.076(6) 0.046(5) 0.040(4) -0.008(4) 0.033(4) -0.016(4) C2 0.049(4) 0.034(4) 0.034(4) -0.001(3) 0.001(3) 0.009(3) C8 0.078(6) 0.046(5) 0.059(5) -0.016(4) 0.050(5) -0.022(4) C6 0.052(5) 0.042(5) 0.086(7) -0.009(5) 0.045(5) -0.008(4) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag I2 Cu4 2.5657(13) . ? I2 Cu3 2.6379(16) . ? I2 Cu2 3.055(3) . ? I1 Cu2 2.4669(15) 3_565 ? I1 Cu2 2.724(2) . ? I1 Cu3 2.889(2) . ? I3 Cu4 2.5737(15) . ? I3 Cu4 2.5789(14) 3_665 ? Br1 Cu3 2.4031(14) . ? Br1 Cu1 2.5157(11) . ? Br2 Cu2 2.4113(16) . ? Br2 Cu3 2.4983(15) . ? Cu1 N1 1.989(6) . ? Cu1 N3 1.994(5) . ? Cu1 N2 2.085(6) . ? Cu1 N4 2.129(5) . ? Cu4 I3 2.5789(14) 3_665 ? Cu4 Cu4 2.673(2) 3_665 ? Cu4 Cu3 2.792(2) . ? Cu3 Cu2 2.5189(19) . ? Cu2 I1 2.4669(15) 3_565 ? Cu2 Cu2 2.652(4) 3_565 ? C14 C15 1.389(12) . ? C14 C13 1.398(10) . ? N1 C1 1.324(9) . ? N1 C12 1.356(9) . ? N2 C10 1.330(9) . ? N2 C11 1.373(9) . ? N4 C22 1.320(8) . ? N4 C23 1.345(8) . ? C16 C24 1.391(9) . ? C16 C17 1.412(11) . ? C16 C15 1.414(11) . ? C19 C20 1.381(11) . ? C19 C23 1.414(10) . ? C19 C18 1.430(10) . ? C21 C20 1.388(11) . ? C21 C22 1.403(10) . ? C17 C18 1.348(12) . ? N3 C13 1.318(9) . ? N3 C24 1.351(9) . ? C11 C7 1.405(10) . ? C11 C12 1.422(10) . ? C12 C4 1.417(9) . ? C24 C23 1.440(9) . ? C4 C3 1.386(12) . ? C4 C5 1.417(12) . ? C10 C9 1.385(12) . ? C1 C2 1.405(11) . ? C7 C8 1.431(13) . ? C7 C6 1.440(13) . ? C5 C6 1.353(15) . ? C3 C2 1.360(13) . ? C9 C8 1.386(14) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag Cu4 I2 Cu3 64.87(5) . . ? Cu4 I2 Cu2 115.07(5) . . ? Cu3 I2 Cu2 51.90(4) . . ? Cu2 I1 Cu2 61.21(7) 3_565 . ? Cu2 I1 Cu3 113.55(6) 3_565 . ? Cu2 I1 Cu3 53.23(5) . . ? Cu4 I3 Cu4 62.49(5) . 3_665 ? Cu3 Br1 Cu1 97.20(5) . . ? Cu2 Br2 Cu3 61.71(5) . . ? N1 Cu1 N3 170.3(2) . . ? N1 Cu1 N2 81.7(2) . . ? N3 Cu1 N2 92.4(2) . . ? N1 Cu1 N4 94.1(2) . . ? N3 Cu1 N4 80.6(2) . . ? N2 Cu1 N4 109.7(2) . . ? N1 Cu1 Br1 94.98(17) . . ? N3 Cu1 Br1 94.72(17) . . ? N2 Cu1 Br1 130.73(15) . . ? N4 Cu1 Br1 119.53(15) . . ? I2 Cu4 I3 124.24(5) . . ? I2 Cu4 I3 112.96(5) . 3_665 ? I3 Cu4 I3 117.51(5) . 3_665 ? I2 Cu4 Cu4 156.67(10) . 3_665 ? I3 Cu4 Cu4 58.85(5) . 3_665 ? I3 Cu4 Cu4 58.66(5) 3_665 3_665 ? I2 Cu4 Cu3 58.81(4) . . ? I3 Cu4 Cu3 108.91(6) . . ? I3 Cu4 Cu3 121.34(6) 3_665 . ? Cu4 Cu4 Cu3 144.48(9) 3_665 . ? Br1 Cu3 Br2 117.36(6) . . ? Br1 Cu3 Cu2 158.57(10) . . ? Br2 Cu3 Cu2 57.45(5) . . ? Br1 Cu3 I2 127.15(6) . . ? Br2 Cu3 I2 102.97(5) . . ? Cu2 Cu3 I2 72.61(7) . . ? Br1 Cu3 Cu4 74.61(5) . . ? Br2 Cu3 Cu4 117.74(8) . . ? Cu2 Cu3 Cu4 126.76(9) . . ? I2 Cu3 Cu4 56.31(4) . . ? Br1 Cu3 I1 103.47(6) . . ? Br2 Cu3 I1 98.67(6) . . ? Cu2 Cu3 I1 60.02(6) . . ? I2 Cu3 I1 102.52(5) . . ? Cu4 Cu3 I1 140.28(6) . . ? Br2 Cu2 I1 123.40(7) . 3_565 ? Br2 Cu2 Cu3 60.85(5) . . ? I1 Cu2 Cu3 168.24(13) 3_565 . ? Br2 Cu2 Cu2 142.02(17) . 3_565 ? I1 Cu2 Cu2 64.17(5) 3_565 3_565 ? Cu3 Cu2 Cu2 120.35(10) . 3_565 ? Br2 Cu2 I1 105.60(7) . . ? I1 Cu2 I1 118.79(7) 3_565 . ? Cu3 Cu2 I1 66.75(6) . . ? Cu2 Cu2 I1 54.61(7) 3_565 . ? Br2 Cu2 I2 93.95(7) . . ? I1 Cu2 I2 112.77(9) 3_565 . ? Cu3 Cu2 I2 55.50(6) . . ? Cu2 Cu2 I2 118.35(11) 3_565 . ? I1 Cu2 I2 96.41(6) . . ? C15 C14 C13 119.3(7) . . ? C1 N1 C12 119.5(6) . . ? C1 N1 Cu1 126.7(5) . . ? C12 N1 Cu1 113.8(5) . . ? C10 N2 C11 117.4(6) . . ? C10 N2 Cu1 132.3(5) . . ? C11 N2 Cu1 110.3(4) . . ? C22 N4 C23 119.1(6) . . ? C22 N4 Cu1 131.5(4) . . ? C23 N4 Cu1 109.1(4) . . ? C24 C16 C17 119.8(7) . . ? C24 C16 C15 116.2(7) . . ? C17 C16 C15 124.0(7) . . ? C20 C19 C23 117.6(6) . . ? C20 C19 C18 124.2(7) . . ? C23 C19 C18 118.1(7) . . ? C20 C21 C22 119.2(7) . . ? C18 C17 C16 121.3(7) . . ? C14 C15 C16 119.6(6) . . ? C13 N3 C24 119.4(6) . . ? C13 N3 Cu1 126.4(5) . . ? C24 N3 Cu1 113.6(4) . . ? N2 C11 C7 123.4(7) . . ? N2 C11 C12 116.8(6) . . ? C7 C11 C12 119.8(7) . . ? N1 C12 C4 122.1(7) . . ? N1 C12 C11 117.3(6) . . ? C4 C12 C11 120.5(7) . . ? N3 C24 C16 123.8(7) . . ? N3 C24 C23 116.7(6) . . ? C16 C24 C23 119.5(6) . . ? N4 C23 C19 122.6(6) . . ? N4 C23 C24 117.6(6) . . ? C19 C23 C24 119.8(6) . . ? N4 C22 C21 122.0(6) . . ? C17 C18 C19 121.4(7) . . ? C3 C4 C5 124.8(7) . . ? C3 C4 C12 117.2(7) . . ? C5 C4 C12 118.0(8) . . ? C19 C20 C21 119.4(7) . . ? N3 C13 C14 121.6(8) . . ? N2 C10 C9 124.6(8) . . ? N1 C1 C2 120.6(7) . . ? C11 C7 C8 116.3(8) . . ? C11 C7 C6 118.8(8) . . ? C8 C7 C6 124.8(8) . . ? C6 C5 C4 122.3(8) . . ? C2 C3 C4 119.7(7) . . ? C10 C9 C8 118.3(8) . . ? C3 C2 C1 120.7(8) . . ? C9 C8 C7 120.0(8) . . ? C5 C6 C7 120.4(8) . . ? _diffrn_measured_fraction_theta_max 0.991 _diffrn_reflns_theta_full 27.40 _diffrn_measured_fraction_theta_full 0.991 _refine_diff_density_max 2.164 _refine_diff_density_min -2.432 _refine_diff_density_rms 0.320 #END ########################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ########################################################################### # # This CIF contains data generated directly from an entry in the Cambridge # Structural Database and will include bibliographic, chemical, crystal, # experimental, refinement, and atomic coordinate data, as available. # # Copyright 2006 The Cambridge Crystallographic Data Centre # # This CIF is provided on the understanding that it is used for bona fide # research purposes only. It may contain copyright material of the CCDC # or of third parties, and may not be copied or further disseminated in # any form, whether machine-readable or not, except for the purpose of # generating routine backup copies on your local computer system. # # For further information about the CCDC, data deposition and data # retrieval see . Bona fide researchers may freely # download Mercury and enCIFer from this site to visualise CIF-encoded # structures and to carry out CIF format checking respectively. # ########################################################################### data_CSD_CIF_SAWVIV _audit_creation_date 1990-03-16 _audit_creation_method CSD-ConQuest-V1 _database_code_CSD SAWVIV _chemical_formula_sum 'C13 H9 Cl1 Cu1 N1' _chemical_formula_moiety ; (C13 H9 Cl1 Cu1 N1)n ; _journal_coden_Cambridge 154 _journal_volume 42 _journal_year 1989 _journal_page_first 115 _journal_name_full 'Aust.J.Chem. ' loop_ _publ_author_name "P.C.Healy" "J.D.Kildea" "B.W.Skelton" "A.H.White" _chemical_name_systematic ; catena((\m~2~-Chloro)-(acridine-N)-copper(i)) ; _chemical_melting_point 521.15 _cell_volume 534.197 _exptl_crystal_density_diffrn 1.73 _exptl_special_details ; Melts with decomposition. Absolute configuration ; _diffrn_ambient_temperature ? _diffrn_special_details ; The study was carried out at room temperature,in the range 283-303K ; #These two values have been output from a single CSD field. _refine_ls_R_factor_gt 0.068 _refine_ls_wR_factor_gt 0.068 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21' _symmetry_Int_Tables_number 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,1/2+y,-z _cell_length_a 9.134(5) _cell_length_b 15.419(4) _cell_length_c 3.802(1) _cell_angle_alpha 90 _cell_angle_beta 93.94(4) _cell_angle_gamma 90 _cell_formula_units_Z 2 loop_ _atom_type_symbol _atom_type_radius_bond C 0.68 H 0.23 Cl 0.99 Cu 1.52 N 0.68 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Cl1 Cl 0.1606(8) 0.0706(5) 0.8278(18) Cu1 Cu 0.2383(3) 0.00000 0.3676(9) N1 N 0.360(2) -0.101(1) 0.290(6) C1 C 0.505(3) -0.100(2) 0.387(7) C2 C 0.569(3) -0.024(2) 0.553(6) C3 C 0.717(3) -0.021(2) 0.638(6) C4 C 0.814(3) -0.092(2) 0.567(9) C5 C 0.751(3) -0.162(2) 0.401(7) C6 C 0.601(3) -0.168(2) 0.295(8) C7 C 0.539(3) -0.240(2) 0.141(8) C8 C 0.300(2) -0.171(2) 0.131(7) C9 C 0.147(3) -0.175(2) 0.047(8) C10 C 0.085(3) -0.246(2) -0.108(8) C11 C 0.174(3) -0.321(2) -0.199(10) C12 C 0.315(3) -0.319(2) -0.102(8) C13 C 0.390(3) -0.247(2) 0.035(7) H1 H 0.50600 0.02500 0.60500 H2 H 0.76000 0.02900 0.76300 H3 H 0.92100 -0.08900 0.62600 H4 H 0.81700 -0.21000 0.35700 H5 H 0.59900 -0.29200 0.09100 H6 H 0.08700 -0.12500 0.10100 H7 H -0.02000 -0.24400 -0.15400 H8 H 0.12700 -0.36800 -0.33800 H9 H 0.37100 -0.37200 -0.12500 Cu1* Cu 0.2383(3) 0.00000 1.3676(9) Cl1* Cl 0.1606(8) 0.0706(5) -0.1722(18) #END ########################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ########################################################################### # # This CIF contains data generated directly from an entry in the Cambridge # Structural Database and will include bibliographic, chemical, crystal, # experimental, refinement, and atomic coordinate data, as available. # # Copyright 2006 The Cambridge Crystallographic Data Centre # # This CIF is provided on the understanding that it is used for bona fide # research purposes only. It may contain copyright material of the CCDC # or of third parties, and may not be copied or further disseminated in # any form, whether machine-readable or not, except for the purpose of # generating routine backup copies on your local computer system. # # For further information about the CCDC, data deposition and data # retrieval see . Bona fide researchers may freely # download Mercury and enCIFer from this site to visualise CIF-encoded # structures and to carry out CIF format checking respectively. # ########################################################################### data_CSD_CIF_SAWVOB _audit_creation_date 1990-03-16 _audit_creation_method CSD-ConQuest-V1 _database_code_CSD SAWVOB _chemical_formula_sum 'C13 H9 Br1 Cu1 N1' _chemical_formula_moiety ; (C13 H9 Br1 Cu1 N1)n ; _journal_coden_Cambridge 154 _journal_volume 42 _journal_year 1989 _journal_page_first 115 _journal_name_full 'Aust.J.Chem. ' loop_ _publ_author_name "P.C.Healy" "J.D.Kildea" "B.W.Skelton" "A.H.White" _chemical_name_systematic ; catena((\m~2~-Bromo)-(acridine-N)-copper(i)) ; _chemical_melting_point 570.15 _cell_volume 546.679 _exptl_crystal_density_diffrn 1.95 _exptl_special_details ; Melts with decomposition. Absolute configuration ; _diffrn_ambient_temperature ? _diffrn_special_details ; The study was carried out at room temperature,in the range 283-303K ; #These two values have been output from a single CSD field. _refine_ls_R_factor_gt 0.048 _refine_ls_wR_factor_gt 0.048 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'I 1' _symmetry_Int_Tables_number 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 1/2+x,1/2+y,1/2+z _cell_length_a 14.76(1) _cell_length_b 9.689(5) _cell_length_c 3.900(3) _cell_angle_alpha 84.16(6) _cell_angle_beta 80.42(7) _cell_angle_gamma 86.81(6) _cell_formula_units_Z 2 loop_ _atom_type_symbol _atom_type_radius_bond C 0.68 H 0.23 Br 1.21 Cu 1.52 N 0.68 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Br1 Br 0.25000 0.25000 -0.75000 Cu1 Cu 0.2478(2) 0.3971(2) -0.2940(7) N1 N 0.250(1) 0.599(1) -0.284(3) C1 C 0.325(1) 0.670(2) -0.441(4) C2 C 0.401(1) 0.602(2) -0.626(5) C3 C 0.476(1) 0.669(2) -0.779(5) C4 C 0.481(1) 0.812(2) -0.766(5) C5 C 0.410(2) 0.884(2) -0.590(5) C6 C 0.330(1) 0.817(2) -0.421(4) C7 C 0.257(1) 0.886(2) -0.236(4) C8 C 0.177(1) 0.672(2) -0.107(4) C9 C 0.098(1) 0.603(2) 0.058(5) C10 C 0.025(1) 0.673(2) 0.229(5) C11 C 0.030(1) 0.814(2) 0.258(5) C12 C 0.102(2) 0.888(2) 0.118(5) C13 C 0.181(1) 0.818(2) -0.076(4) H1 H 0.39900 0.50300 -0.63600 H2 H 0.52700 0.61600 -0.90600 H3 H 0.53500 0.86000 -0.87100 H4 H 0.41400 0.98200 -0.58700 H5 H 0.26100 0.98500 -0.21300 H6 H 0.09500 0.50400 0.04900 H7 H -0.03000 0.62300 0.32300 H8 H -0.02200 0.86100 0.39100 H9 H 0.10200 0.98500 0.14200 Cu1* Cu 0.2478(2) 0.3971(2) -1.2940(7) Br1* Br 0.25000 0.25000 0.25000 #END ########################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ########################################################################### # # This CIF contains data generated directly from an entry in the Cambridge # Structural Database and will include bibliographic, chemical, crystal, # experimental, refinement, and atomic coordinate data, as available. # # Copyright 2006 The Cambridge Crystallographic Data Centre # # This CIF is provided on the understanding that it is used for bona fide # research purposes only. It may contain copyright material of the CCDC # or of third parties, and may not be copied or further disseminated in # any form, whether machine-readable or not, except for the purpose of # generating routine backup copies on your local computer system. # # For further information about the CCDC, data deposition and data # retrieval see . Bona fide researchers may freely # download Mercury and enCIFer from this site to visualise CIF-encoded # structures and to carry out CIF format checking respectively. # ########################################################################### data_CSD_CIF_WUKBEJ _audit_creation_date 2003-02-14 _audit_creation_method CSD-ConQuest-V1 _database_code_CSD WUKBEJ _database_code_depnum_ccdc_archive 'CCDC 177746' _chemical_formula_sum 'C12 H8 Cl2 Cu2 N2' _chemical_formula_moiety ; (C12 H8 Cl2 Cu2 N2)n ; _journal_coden_Cambridge 208 _journal_volume 167 _journal_year 2002 _journal_page_first 402 _journal_name_full 'J.Solid State Chem. ' loop_ _publ_author_name "Shutao Wang" "Yangguang Li" "Enbo Wang" "Guoyou Luan" "Changwen Hu" "Ninghai Hu" "Hengqing Jia" _chemical_name_systematic ; catena-((\m~3~-Chloro)-(\m~2~-chloro)-(1,10-phenanthroline)-di-copper(i)) ; _cell_volume 1218.431 _exptl_crystal_colour 'yellow' _exptl_crystal_density_diffrn 2.062 _exptl_crystal_description 'chunk' _diffrn_ambient_temperature 293 #These two values have been output from a single CSD field. _refine_ls_R_factor_gt 0.0643 _refine_ls_wR_factor_gt 0.0643 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/n' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 1/2+x,1/2-y,1/2+z 3 -x,-y,-z 4 -1/2-x,-1/2+y,-1/2-z _cell_length_a 3.7285(7) _cell_length_b 19.603(4) _cell_length_c 16.757(3) _cell_angle_alpha 90 _cell_angle_beta 95.83(3) _cell_angle_gamma 90 _cell_formula_units_Z 4 loop_ _atom_type_symbol _atom_type_radius_bond C 0.68 H 0.23 Cl 0.99 Cu 1.32 N 0.68 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Cu1 Cu 0.2060(4) 0.12599(7) -0.37617(7) Cu2 Cu -0.3512(5) 0.24766(8) -0.42194(8) Cl1 Cl -0.4219(6) 0.14294(12) -0.46954(13) Cl2 Cl -0.8596(6) 0.31257(13) -0.40372(15) N1 N 0.071(2) 0.0282(4) -0.3377(4) N2 N 0.125(2) 0.1490(4) -0.2620(4) C1 C 0.047(3) -0.0318(5) -0.3741(6) H1 H 0.10510 -0.03410 -0.42670 C2 C -0.059(3) -0.0907(5) -0.3390(7) H2 H -0.07280 -0.13140 -0.36770 C3 C -0.142(2) -0.0891(5) -0.2622(6) H3 H -0.21830 -0.12860 -0.23820 C4 C -0.113(2) -0.0289(5) -0.2201(6) C5 C -0.003(2) 0.0308(4) -0.2610(5) C6 C 0.019(2) 0.0950(4) -0.2204(5) C7 C -0.070(2) 0.0992(5) -0.1408(5) C8 C -0.039(3) 0.1629(7) -0.1045(6) H4 H -0.09050 0.16780 -0.05160 C9 C 0.066(3) 0.2186(6) -0.1459(6) H5 H 0.08390 0.26130 -0.12170 C10 C 0.145(3) 0.2101(5) -0.2247(6) H6 H 0.21440 0.24800 -0.25270 C11 C -0.195(3) -0.0209(7) -0.1379(6) H7 H -0.26330 -0.05890 -0.10990 C12 C -0.175(2) 0.0398(6) -0.1015(6) H8 H -0.23140 0.04300 -0.04880 Cl1* Cl 0.5781(6) 0.14294(12) -0.46954(13) Cu1* Cu -0.7940(4) 0.12599(7) -0.37617(7) Cl2* Cl 0.1404(6) 0.31257(13) -0.40372(15) Cu2* Cu -1.3512(5) 0.24766(8) -0.42194(8) #END ########################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ########################################################################### # # This CIF contains data generated directly from an entry in the Cambridge # Structural Database and will include bibliographic, chemical, crystal, # experimental, refinement, and atomic coordinate data, as available. # # Copyright 2006 The Cambridge Crystallographic Data Centre # # This CIF is provided on the understanding that it is used for bona fide # research purposes only. It may contain copyright material of the CCDC # or of third parties, and may not be copied or further disseminated in # any form, whether machine-readable or not, except for the purpose of # generating routine backup copies on your local computer system. # # For further information about the CCDC, data deposition and data # retrieval see . Bona fide researchers may freely # download Mercury and enCIFer from this site to visualise CIF-encoded # structures and to carry out CIF format checking respectively. # ########################################################################### data_CSD_CIF_WUQRUV _audit_creation_date 2003-03-25 _audit_creation_method CSD-ConQuest-V1 _database_code_CSD WUQRUV _database_code_depnum_ccdc_archive 'CCDC 204092' _chemical_formula_sum 'C20.5 H20 Ag1 Cl1 I1 N2 O0.5' _chemical_formula_moiety ; (C20 H18 Ag1 I1 N2)n,0.5n(C1 H2 Cl2),0.5n(H2 O1) ; _journal_coden_Cambridge 579 _journal_volume 22 _journal_year 2003 _journal_page_first 309 _journal_name_full 'Organometallics ' loop_ _publ_author_name "Qing-Xiang Liu" "Feng-Bo Xu" "Qing-Shan Li" "Xian-Shun Zeng" "Xue-Bin Leng" "Yuan L.Chou" "Zheng-Zhi Zhang" _chemical_name_systematic ; catena-((\m~3~-Iodo)-(1-(9-anthracenylmethyl)-3-ethylimidazol-2-ylidene)-silve r dichloromethane solvate hemihydrate) ; _chemical_melting_point 453.15 _cell_volume 2145.600 _exptl_crystal_colour 'yellow' _exptl_crystal_density_diffrn 1.773 _exptl_special_details ; Melts with decomposition. light-sensitive ; _diffrn_ambient_temperature 293 #These two values have been output from a single CSD field. _refine_ls_R_factor_gt 0.0483 _refine_ls_wR_factor_gt 0.0483 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 x,1/2-y,1/2+z 3 -x,-y,-z 4 -x,-1/2+y,-1/2-z _cell_length_a 4.572(2) _cell_length_b 18.450(9) _cell_length_c 25.441(12) _cell_angle_alpha 90 _cell_angle_beta 91.154(8) _cell_angle_gamma 90 _cell_formula_units_Z 4 loop_ _atom_type_symbol _atom_type_radius_bond C 0.68 H 0.23 Ag 1.53 Cl 0.99 I 1.40 N 0.68 O 0.41 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z I1 I -0.19818(10) 0.53323(3) 0.42752(2) Ag1 Ag 0.29828(15) 0.44574(3) 0.45690(3) N1 N 0.2310(11) 0.2910(3) 0.3986(2) N2 N 0.5254(12) 0.2837(3) 0.4646(2) C1 C 0.0337(15) 0.2444(4) 0.2741(3) C2 C -0.1665(16) 0.1922(5) 0.2942(3) H1 H -0.23880 0.19830 0.32780 C3 C -0.2537(18) 0.1338(5) 0.2652(4) H2 H -0.38280 0.10050 0.27940 C4 C -0.151(2) 0.1229(5) 0.2140(4) H3 H -0.21330 0.08280 0.19460 C5 C 0.0366(19) 0.1706(5) 0.1930(3) H4 H 0.10370 0.16270 0.15920 C6 C 0.1351(16) 0.2332(4) 0.2215(3) C7 C 0.3355(16) 0.2812(5) 0.2003(3) H5 H 0.40710 0.27180 0.16700 C8 C 0.4320(16) 0.3422(4) 0.2269(3) C9 C 0.6352(17) 0.3913(5) 0.2048(3) H6 H 0.70090 0.38330 0.17090 C10 C 0.7337(19) 0.4488(5) 0.2319(4) H7 H 0.86690 0.48020 0.21680 C11 C 0.6370(18) 0.4619(4) 0.2831(3) H8 H 0.70460 0.50250 0.30140 C12 C 0.4487(15) 0.4169(4) 0.3058(3) H9 H 0.38960 0.42690 0.33980 C13 C 0.3352(13) 0.3542(4) 0.2802(2) C14 C 0.1368(14) 0.3054(4) 0.3025(2) C15 C 0.0308(14) 0.3193(4) 0.3578(3) H10 H 0.00790 0.37110 0.36290 H11 H -0.15960 0.29700 0.36170 C16 C 0.3177(17) 0.2201(4) 0.4021(3) H12 H 0.26090 0.18250 0.37980 C17 C 0.5011(17) 0.2153(4) 0.4440(3) H13 H 0.59320 0.17360 0.45660 C18 C 0.3588(14) 0.3316(4) 0.4374(3) C19 C 0.7104(16) 0.3021(5) 0.5100(3) H14 H 0.72480 0.35440 0.51270 H15 H 0.90560 0.28320 0.50460 C20 C 0.597(2) 0.2723(7) 0.5606(3) H16 H 0.72540 0.28620 0.58910 H17 H 0.58770 0.22040 0.55860 H18 H 0.40460 0.29130 0.56650 C21 C 0.781(7) 0.5458(9) 0.8927(9) Cl1 Cl 0.908(5) 0.4588(7) 0.9006(6) Cl2 Cl 0.900(3) 0.5994(6) 0.9437(5) O1 O 0.699(8) 0.477(2) 0.9073(16) Ag1* Ag -0.70172(15) 0.44574(3) 0.45690(3) Ag1B* Ag -0.29828(15) 0.55426(3) 0.54310(3) I1* I 0.80182(10) 0.53323(3) 0.42752(2) I1B* I 0.19818(10) 0.46677(3) 0.57248(2) #END