_journal_name_full 'Crystal Growth & Design' _journal_coden_Cambridge ? _publ_contact_author_name 'Can-Zhong Lu' _publ_contact_author_address # Name and address of author for correspondence ; Lu, Can-Zhong The State Key Laboratory of Structure Chemistry, Fujian Institute of Research on the Structure of Matter, the Chinese Academy of Sciences, Fuzhou, Fujian, 350002 P. R. China ; _publ_contact_author_phone '86-591-83705794' _publ_contact_author_fax '86-591-83714946' _publ_contact_author_email czlu@ms.fjirsm.ac.cn _publ_section_title ; Construction of Novel Cd/Zn(II)-1,2,4-Triazolate Coordination Complexes via Controlling Substituents and Anions ; loop_ _publ_author_name _publ_author_address 'Quan-Guo Zhai' 'Xiao-Yuan Wu' 'Shu-Mei Chen' 'Wen-Bin Yang' 'Can-Zhong Lu' ; The State Key Laboratory of Structure Chemistry, Fujian Institute of Research on the Structure of Matter, the Chinese Academy of Sciences, Fuzhou, Fujian, 350002 P. R. China ; #=================================END data_4 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C6 H8 Cd N10 S2' _chemical_formula_sum 'C6 H8 Cd N10 S2' _chemical_formula_weight 396.74 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' 'S' 'S' 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Cd' 'Cd' -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P2(1)/n _symmetry_space_group_name_Hall -P2yn loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 9.6258(11) _cell_length_b 5.7297(5) _cell_length_c 12.1226(13) _cell_angle_alpha 90.00 _cell_angle_beta 100.094(6) _cell_angle_gamma 90.00 _cell_volume 658.25(12) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 1532 _cell_measurement_theta_min 3.4124 _cell_measurement_theta_max 27.4835 _exptl_crystal_description 'Prism' _exptl_crystal_colour 'White' _exptl_crystal_size_max 0.32 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.002 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 388 _exptl_absorpt_coefficient_mu 1.979 _exptl_absorpt_correction_type 'Multi-scan' _exptl_absorpt_correction_T_min 0.5700 _exptl_absorpt_correction_T_max 0.8266 _exptl_absorpt_process_details SADABS _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 'SMART CCD' _diffrn_measurement_method 'dtprofit.ref' _diffrn_detector_area_resol_mean 14.6306 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 4808 _diffrn_reflns_av_R_equivalents 0.0207 _diffrn_reflns_av_sigmaI/netI 0.0206 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -7 _diffrn_reflns_limit_k_max 6 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_limit_l_max 15 _diffrn_reflns_theta_min 3.41 _diffrn_reflns_theta_max 27.48 _reflns_number_total 1515 _reflns_number_gt 1347 _reflns_threshold_expression >2sigma(I) _computing_data_collection SMART _computing_cell_refinement SAINT _computing_data_reduction SAINT _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^)+(0.0344P)^2^+0.7125P] 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 constr _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.0031(9) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_number_reflns 1515 _refine_ls_number_parameters 89 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0325 _refine_ls_R_factor_gt 0.0269 _refine_ls_wR_factor_ref 0.0670 _refine_ls_wR_factor_gt 0.0634 _refine_ls_goodness_of_fit_ref 1.023 _refine_ls_restrained_S_all 1.023 _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 Cd1 Cd 0.5000 0.5000 0.5000 0.02801(12) Uani 1 2 d S . . S1 S 0.65383(8) 0.74329(14) 0.67630(6) 0.03439(19) Uani 1 1 d . . . C1 C 0.8975(4) 0.5141(5) 0.3731(3) 0.0399(7) Uani 1 1 d . . . H1A H 0.9682 0.5987 0.3478 0.048 Uiso 1 1 calc R . . C2 C 0.7754(3) 0.2272(6) 0.4186(2) 0.0330(6) Uani 1 1 d . . . H2A H 0.7449 0.0773 0.4316 0.040 Uiso 1 1 calc R . . C3 C 0.5818(3) 0.9959(5) 0.6369(2) 0.0250(5) Uani 1 1 d . . . N1 N 0.9915(3) 0.1132(6) 0.3552(3) 0.0539(8) Uani 1 1 d . . . H1B H 0.9768 -0.0328 0.3648 0.065 Uiso 1 1 calc R . . H1C H 1.0658 0.1575 0.3306 0.065 Uiso 1 1 calc R . . N2 N 0.5303(3) 0.1740(5) 0.6114(2) 0.0365(6) Uani 1 1 d . . . N3 N 0.7888(3) 0.6066(5) 0.4069(3) 0.0448(7) Uani 1 1 d . . . N4 N 0.7093(3) 0.4199(5) 0.4352(2) 0.0364(6) Uani 1 1 d . . . N5 N 0.8941(2) 0.2795(4) 0.3798(2) 0.0319(5) 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 Cd1 0.02638(17) 0.01991(17) 0.03939(19) 0.00319(12) 0.01031(12) 0.00269(11) S1 0.0331(4) 0.0249(4) 0.0424(4) 0.0040(3) -0.0008(3) 0.0033(3) C1 0.0360(16) 0.0362(18) 0.0521(19) 0.0037(15) 0.0205(14) -0.0041(13) C2 0.0283(13) 0.0297(16) 0.0427(16) 0.0016(13) 0.0110(12) -0.0012(12) C3 0.0273(13) 0.0221(13) 0.0252(12) -0.0011(11) 0.0033(10) -0.0035(11) N1 0.0489(17) 0.0371(17) 0.087(2) 0.0073(16) 0.0422(16) 0.0147(14) N2 0.0467(15) 0.0235(13) 0.0370(14) 0.0013(11) 0.0014(11) 0.0020(11) N3 0.0422(15) 0.0307(15) 0.0669(19) 0.0009(14) 0.0247(14) -0.0018(13) N4 0.0301(13) 0.0308(13) 0.0516(16) -0.0002(12) 0.0168(11) 0.0012(11) N5 0.0278(11) 0.0323(14) 0.0383(13) -0.0005(11) 0.0133(10) 0.0035(10) _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 Cd1 N2 2.293(3) 3_666 ? Cd1 N2 2.293(3) . ? Cd1 N4 2.332(2) . ? Cd1 N4 2.332(2) 3_666 ? Cd1 S1 2.7557(8) 3_666 ? Cd1 S1 2.7557(8) . ? S1 C3 1.639(3) . ? C1 N3 1.301(4) . ? C1 N5 1.347(4) . ? C1 H1A 0.9300 . ? C2 N4 1.307(4) . ? C2 N5 1.344(3) . ? C2 H2A 0.9300 . ? C3 N2 1.153(4) 1_565 ? N1 N5 1.405(3) . ? N1 H1B 0.8600 . ? N1 H1C 0.8600 . ? N2 C3 1.153(4) 1_545 ? N3 N4 1.393(4) . ? 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 N2 Cd1 N2 180.0 3_666 . ? N2 Cd1 N4 89.46(10) 3_666 . ? N2 Cd1 N4 90.54(10) . . ? N2 Cd1 N4 90.54(10) 3_666 3_666 ? N2 Cd1 N4 89.46(10) . 3_666 ? N4 Cd1 N4 180.0 . 3_666 ? N2 Cd1 S1 87.70(7) 3_666 3_666 ? N2 Cd1 S1 92.30(7) . 3_666 ? N4 Cd1 S1 91.01(7) . 3_666 ? N4 Cd1 S1 88.99(7) 3_666 3_666 ? N2 Cd1 S1 92.30(7) 3_666 . ? N2 Cd1 S1 87.70(7) . . ? N4 Cd1 S1 88.99(7) . . ? N4 Cd1 S1 91.01(7) 3_666 . ? S1 Cd1 S1 180.0 3_666 . ? C3 S1 Cd1 94.49(10) . . ? N3 C1 N5 111.0(3) . . ? N3 C1 H1A 124.5 . . ? N5 C1 H1A 124.5 . . ? N4 C2 N5 109.4(3) . . ? N4 C2 H2A 125.3 . . ? N5 C2 H2A 125.3 . . ? N2 C3 S1 178.6(3) 1_565 . ? N5 N1 H1B 120.0 . . ? N5 N1 H1C 120.0 . . ? H1B N1 H1C 120.0 . . ? C3 N2 Cd1 152.1(2) 1_545 . ? C1 N3 N4 105.8(3) . . ? C2 N4 N3 107.9(2) . . ? C2 N4 Cd1 133.7(2) . . ? N3 N4 Cd1 118.4(2) . . ? C2 N5 C1 105.9(3) . . ? C2 N5 N1 124.3(3) . . ? C1 N5 N1 129.8(3) . . ? 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 _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag N2 Cd1 S1 C3 25.71(12) 3_666 . . . ? N2 Cd1 S1 C3 -154.29(12) . . . . ? N4 Cd1 S1 C3 115.13(12) . . . . ? N4 Cd1 S1 C3 -64.87(12) 3_666 . . . ? S1 Cd1 S1 C3 176(100) 3_666 . . . ? Cd1 S1 C3 N2 124(11) . . . 1_565 ? N2 Cd1 N2 C3 52(100) 3_666 . . 1_545 ? N4 Cd1 N2 C3 -16.9(5) . . . 1_545 ? N4 Cd1 N2 C3 163.1(5) 3_666 . . 1_545 ? S1 Cd1 N2 C3 74.2(5) 3_666 . . 1_545 ? S1 Cd1 N2 C3 -105.8(5) . . . 1_545 ? N5 C1 N3 N4 -1.1(4) . . . . ? N5 C2 N4 N3 -0.5(4) . . . . ? N5 C2 N4 Cd1 -179.9(2) . . . . ? C1 N3 N4 C2 0.9(4) . . . . ? C1 N3 N4 Cd1 -179.5(2) . . . . ? N2 Cd1 N4 C2 -148.8(3) 3_666 . . . ? N2 Cd1 N4 C2 31.2(3) . . . . ? N4 Cd1 N4 C2 116(100) 3_666 . . . ? S1 Cd1 N4 C2 -61.1(3) 3_666 . . . ? S1 Cd1 N4 C2 118.9(3) . . . . ? N2 Cd1 N4 N3 31.8(2) 3_666 . . . ? N2 Cd1 N4 N3 -148.2(2) . . . . ? N4 Cd1 N4 N3 -63(100) 3_666 . . . ? S1 Cd1 N4 N3 119.5(2) 3_666 . . . ? S1 Cd1 N4 N3 -60.5(2) . . . . ? N4 C2 N5 C1 -0.2(4) . . . . ? N4 C2 N5 N1 178.7(3) . . . . ? N3 C1 N5 C2 0.8(4) . . . . ? N3 C1 N5 N1 -178.0(3) . . . . ? _diffrn_measured_fraction_theta_max 0.999 _diffrn_reflns_theta_full 27.48 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 0.828 _refine_diff_density_min -0.453 _refine_diff_density_rms 0.077