data_[Cu(modL)2](BF4)2 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C34 H32 B2 Cu F8 N4 O4' _chemical_formula_weight 797.80 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' 'B' 'B' 0.0013 0.0007 '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' 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'F' 'F' 0.0171 0.0103 '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' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P2(1)/n 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 8.1902(8) _cell_length_b 11.6112(11) _cell_length_c 18.2776(18) _cell_angle_alpha 90.00 _cell_angle_beta 95.235(2) _cell_angle_gamma 90.00 _cell_volume 1730.9(3) _cell_formula_units_Z 2 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used 2625 _cell_measurement_theta_min 2.24 _cell_measurement_theta_max 23.27 _exptl_crystal_description block _exptl_crystal_colour violet _exptl_crystal_size_max 0.10 _exptl_crystal_size_mid 0.08 _exptl_crystal_size_min 0.03 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.531 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 814 _exptl_absorpt_coefficient_mu 0.719 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.93 _exptl_absorpt_correction_T_max 0.97 _exptl_absorpt_process_details SADABS _exptl_special_details ; ? ; _diffrn_ambient_temperature 173(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 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 14096 _diffrn_reflns_av_R_equivalents 0.0357 _diffrn_reflns_av_sigmaI/netI 0.0341 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_theta_min 2.08 _diffrn_reflns_theta_max 26.49 _reflns_number_total 3585 _reflns_number_gt 2921 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _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^)+(0.0694P)^2^+1.3702P] 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 refall _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 3585 _refine_ls_number_parameters 258 _refine_ls_number_restraints 2 _refine_ls_R_factor_all 0.0618 _refine_ls_R_factor_gt 0.0493 _refine_ls_wR_factor_ref 0.1355 _refine_ls_wR_factor_gt 0.1276 _refine_ls_goodness_of_fit_ref 1.071 _refine_ls_restrained_S_all 1.076 _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 0.5000 0.5000 1.0000 0.02557(16) Uani 1 2 d S . . O1 O 0.7776(3) 0.5026(2) 1.06823(13) 0.0385(5) Uani 1 1 d . . . O2 O 0.8053(4) 0.4321(2) 0.20642(15) 0.0503(7) Uani 0.85 1 d PD . . O2A O 0.935(2) 0.4207(17) 0.1954(10) 0.084(8) Uani 0.15 1 d PD . . N1 N 0.5565(3) 0.33858(19) 0.97427(12) 0.0275(5) Uani 1 1 d . . . N2 N 0.5993(3) 0.5789(2) 0.91518(13) 0.0278(5) Uani 1 1 d . . . F1 F 0.2330(4) -0.0447(3) 0.24732(16) 0.0924(9) Uani 1 1 d . . . F2 F 0.1949(4) 0.1484(2) 0.25151(15) 0.0915(10) Uani 1 1 d . . . F3 F 0.0977(4) 0.0446(2) 0.15568(11) 0.0776(8) Uani 1 1 d . . . F4 F -0.0089(3) 0.0260(2) 0.26642(12) 0.0591(6) Uani 1 1 d . . . C1 C 0.8310(3) 0.6140(3) 1.06408(16) 0.0319(6) Uani 1 1 d . . . C2 C 0.8730(4) 0.6804(3) 1.12564(17) 0.0404(7) Uani 1 1 d . . . H2 H 0.8720 0.6477 1.1732 0.049 Uiso 1 1 calc R . . C3 C 0.9163(4) 0.7940(3) 1.11795(19) 0.0462(8) Uani 1 1 d . . . H3 H 0.9443 0.8399 1.1603 0.055 Uiso 1 1 calc R . . C4 C 0.9190(4) 0.8413(3) 1.0487(2) 0.0466(8) Uani 1 1 d . . . H4 H 0.9479 0.9199 1.0435 0.056 Uiso 1 1 calc R . . C5 C 0.8798(4) 0.7747(3) 0.98747(19) 0.0406(8) Uani 1 1 d . . . H5 H 0.8839 0.8076 0.9401 0.049 Uiso 1 1 calc R . . C6 C 0.8340(3) 0.6594(3) 0.99382(16) 0.0319(6) Uani 1 1 d . . . C7 C 0.7840(4) 0.5877(3) 0.92757(16) 0.0339(7) Uani 1 1 d . . . H7A H 0.8315 0.5096 0.9343 0.041 Uiso 1 1 calc R . . H7B H 0.8273 0.6226 0.8838 0.041 Uiso 1 1 calc R . . C8 C 0.5254(3) 0.6921(2) 0.90633(15) 0.0264(6) Uani 1 1 d . . . C9 C 0.5351(4) 0.7599(3) 0.84617(16) 0.0339(7) Uani 1 1 d . . . H9 H 0.5869 0.7317 0.8053 0.041 Uiso 1 1 calc R . . C10 C 0.4688(4) 0.8713(3) 0.84441(17) 0.0410(8) Uani 1 1 d . . . H10 H 0.4735 0.9174 0.8017 0.049 Uiso 1 1 calc R . . C11 C 0.6146(4) 0.2982(3) 0.91449(16) 0.0330(6) Uani 1 1 d . . . H11 H 0.6180 0.3480 0.8734 0.040 Uiso 1 1 calc R . . C12 C 0.6716(4) 0.1850(3) 0.90875(17) 0.0382(7) Uani 1 1 d . . . H12 H 0.7090 0.1583 0.8641 0.046 Uiso 1 1 calc R . . C13 C 0.6727(4) 0.1140(3) 0.96777(19) 0.0387(7) Uani 1 1 d . . . H13 H 0.7151 0.0381 0.9652 0.046 Uiso 1 1 calc R . . C14 C 0.6111(4) 0.1529(2) 1.03266(16) 0.0320(6) Uani 1 1 d . . . C15 C 0.5495(3) 0.2664(2) 1.03281(15) 0.0271(6) Uani 1 1 d . . . C16 C 0.6022(4) 0.0860(3) 1.09682(18) 0.0405(8) Uani 1 1 d . . . H16 H 0.6462 0.0102 1.0989 0.049 Uiso 1 1 calc R . . C17 C 0.8808(5) 0.3281(4) 0.2296(3) 0.0673(12) Uani 1 1 d D . . B1 B 0.1298(5) 0.0470(3) 0.2287(2) 0.0431(9) Uani 1 1 d . . . H2N H 0.578(4) 0.547(3) 0.8791(18) 0.023(8) Uiso 1 1 d . . . H1O H 0.789(5) 0.482(3) 1.102(2) 0.039(12) Uiso 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 0.0337(3) 0.0227(3) 0.0210(3) 0.00143(18) 0.00675(18) 0.00265(19) O1 0.0525(14) 0.0363(12) 0.0259(12) 0.0087(10) -0.0005(10) -0.0021(10) O2 0.068(2) 0.0481(17) 0.0343(15) 0.0081(12) 0.0024(14) -0.0004(15) O2A 0.067(13) 0.15(2) 0.036(10) 0.045(12) 0.027(9) 0.052(14) N1 0.0349(13) 0.0242(11) 0.0237(11) -0.0002(9) 0.0037(9) 0.0017(10) N2 0.0353(13) 0.0293(12) 0.0190(12) -0.0005(10) 0.0037(9) 0.0016(10) F1 0.106(2) 0.098(2) 0.0751(18) 0.0238(16) 0.0221(16) 0.0337(18) F2 0.124(2) 0.0751(17) 0.0859(18) -0.0466(15) 0.0660(17) -0.0607(17) F3 0.130(2) 0.0741(16) 0.0287(11) 0.0077(11) 0.0051(12) -0.0314(16) F4 0.0625(14) 0.0647(14) 0.0523(13) 0.0043(10) 0.0171(11) -0.0169(11) C1 0.0282(14) 0.0339(15) 0.0338(15) 0.0033(12) 0.0036(12) 0.0002(12) C2 0.0408(17) 0.0493(19) 0.0302(16) 0.0033(14) -0.0022(13) -0.0054(15) C3 0.0460(19) 0.0457(19) 0.0457(19) -0.0061(16) -0.0028(15) -0.0106(15) C4 0.0385(18) 0.0397(18) 0.060(2) 0.0083(16) -0.0052(15) -0.0100(14) C5 0.0312(16) 0.0466(19) 0.0433(18) 0.0151(15) -0.0011(13) -0.0063(14) C6 0.0242(13) 0.0415(17) 0.0302(15) 0.0071(13) 0.0037(11) 0.0018(12) C7 0.0323(15) 0.0430(17) 0.0278(14) 0.0055(13) 0.0099(12) 0.0035(13) C8 0.0275(14) 0.0264(13) 0.0246(13) 0.0019(11) -0.0013(10) -0.0028(11) C9 0.0403(16) 0.0352(16) 0.0256(14) 0.0040(12) 0.0001(12) -0.0068(13) C10 0.055(2) 0.0323(16) 0.0336(17) 0.0129(13) -0.0053(14) -0.0067(14) C11 0.0382(16) 0.0332(15) 0.0283(15) -0.0010(12) 0.0064(12) 0.0025(13) C12 0.0415(17) 0.0373(17) 0.0363(17) -0.0091(13) 0.0056(13) 0.0062(14) C13 0.0388(17) 0.0273(15) 0.0493(19) -0.0087(14) 0.0004(14) 0.0065(13) C14 0.0339(15) 0.0262(14) 0.0346(15) -0.0011(12) -0.0035(12) -0.0005(12) C15 0.0273(14) 0.0268(14) 0.0264(14) 0.0014(11) -0.0015(11) -0.0023(11) C16 0.0465(19) 0.0246(14) 0.0479(19) 0.0046(13) -0.0090(15) 0.0006(13) C17 0.062(3) 0.057(2) 0.080(3) 0.027(2) -0.011(2) -0.002(2) B1 0.063(3) 0.0371(19) 0.0318(18) -0.0031(16) 0.0175(17) -0.0086(18) _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 1.997(2) . ? Cu1 N1 1.997(2) 3_667 ? Cu1 N2 2.033(2) . ? Cu1 N2 2.033(2) 3_667 ? O1 C1 1.370(4) . ? O2 C17 1.404(5) . ? O2A C17 1.339(16) . ? N1 C11 1.317(4) . ? N1 C15 1.364(3) . ? N2 C8 1.449(4) . ? N2 C7 1.513(4) . ? F1 B1 1.382(5) . ? F2 B1 1.343(4) . ? F3 B1 1.337(4) . ? F4 B1 1.403(4) . ? C1 C2 1.381(4) . ? C1 C6 1.390(4) . ? C2 C3 1.376(5) . ? C3 C4 1.381(5) . ? C4 C5 1.374(5) . ? C5 C6 1.398(4) . ? C6 C7 1.496(4) . ? C8 C9 1.360(4) . ? C8 C15 1.404(4) 3_667 ? C9 C10 1.402(4) . ? C10 C16 1.361(5) 3_667 ? C11 C12 1.402(4) . ? C12 C13 1.357(5) . ? C13 C14 1.405(4) . ? C14 C15 1.412(4) . ? C14 C16 1.414(4) . ? C15 C8 1.404(4) 3_667 ? C16 C10 1.361(5) 3_667 ? 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 N1 179.998(1) . 3_667 ? N1 Cu1 N2 97.24(10) . . ? N1 Cu1 N2 82.76(10) 3_667 . ? N1 Cu1 N2 82.76(10) . 3_667 ? N1 Cu1 N2 97.24(10) 3_667 3_667 ? N2 Cu1 N2 179.998(1) . 3_667 ? C11 N1 C15 118.4(2) . . ? C11 N1 Cu1 129.7(2) . . ? C15 N1 Cu1 111.37(18) . . ? C8 N2 C7 110.9(2) . . ? C8 N2 Cu1 107.57(17) . . ? C7 N2 Cu1 112.35(17) . . ? O1 C1 C2 122.6(3) . . ? O1 C1 C6 116.2(3) . . ? C2 C1 C6 121.1(3) . . ? C3 C2 C1 119.9(3) . . ? C2 C3 C4 120.0(3) . . ? C5 C4 C3 120.1(3) . . ? C4 C5 C6 121.0(3) . . ? C1 C6 C5 117.8(3) . . ? C1 C6 C7 120.7(3) . . ? C5 C6 C7 121.5(3) . . ? C6 C7 N2 110.8(2) . . ? C9 C8 C15 120.3(3) . 3_667 ? C9 C8 N2 124.1(3) . . ? C15 C8 N2 115.5(2) 3_667 . ? C8 C9 C10 120.1(3) . . ? C16 C10 C9 120.7(3) 3_667 . ? N1 C11 C12 123.0(3) . . ? C13 C12 C11 119.2(3) . . ? C12 C13 C14 120.0(3) . . ? C13 C14 C15 117.2(3) . . ? C13 C14 C16 125.0(3) . . ? C15 C14 C16 117.8(3) . . ? N1 C15 C8 117.6(2) . 3_667 ? N1 C15 C14 122.1(3) . . ? C8 C15 C14 120.3(3) 3_667 . ? C10 C16 C14 120.8(3) 3_667 . ? F3 B1 F2 111.4(3) . . ? F3 B1 F1 106.8(3) . . ? F2 B1 F1 112.5(4) . . ? F3 B1 F4 113.1(4) . . ? F2 B1 F4 108.4(3) . . ? F1 B1 F4 104.4(3) . . ? _diffrn_measured_fraction_theta_max 0.999 _diffrn_reflns_theta_full 26.49 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 0.729 _refine_diff_density_min -0.378 _refine_diff_density_rms 0.084