data_4000066 _journal_name_full 'Chemistry of Materials' _journal_year 2001 _chemical_formula_sum 'C24 H16 N2 O4 S2 Zn' _chemical_formula_weight 525.88 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'Pcca' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z' '-x, y, -z+1/2' 'x+1/2, -y, -z+1/2' '-x, -y, -z' 'x-1/2, y, -z' 'x, -y, z-1/2' '-x-1/2, y, z-1/2' _cell_length_a 17.1501(15) _cell_length_b 9.9657(9) _cell_length_c 12.1082(11) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 2069.4(3) _cell_formula_units_Z 4 _cell_measurement_temperature 173(2) _exptl_crystal_density_diffrn 1.688 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1072 _exptl_absorpt_coefficient_mu 1.426 _exptl_absorpt_correction_type ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_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 ? _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 10343 _diffrn_reflns_av_R_equivalents 0.1492 _diffrn_reflns_av_sigmaI/netI 0.1179 _diffrn_reflns_limit_h_min -20 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_limit_l_max 12 _diffrn_reflns_theta_min 2.04 _diffrn_reflns_theta_max 25.03 _reflns_number_total 1837 _reflns_number_gt 1036 _reflns_threshold_expression >2sigma(I) _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^)+(0.0365P)^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 1837 _refine_ls_number_parameters 182 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1124 _refine_ls_R_factor_gt 0.0451 _refine_ls_wR_factor_ref 0.0877 _refine_ls_wR_factor_gt 0.0724 _refine_ls_goodness_of_fit_ref 0.882 _refine_ls_restrained_S_all 0.882 _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 Zn1 Zn 0.7500 0.5000 0.15832(6) 0.0246(2) Uani 1 2 d S . . S1 S 0.89425(7) 0.04557(11) 0.29327(11) 0.0315(3) Uani 1 1 d . . . O2 O 0.7520(2) 0.3527(3) 0.2691(2) 0.0309(7) Uani 1 1 d . . . O1 O 0.8305(2) 0.2607(3) 0.1465(3) 0.0505(10) Uani 1 1 d . . . C3 C 0.7976(3) 0.1505(5) 0.4274(4) 0.0283(13) Uani 1 1 d . . . C5 C 0.8898(3) -0.0203(4) 0.4249(4) 0.0259(11) Uani 1 1 d . . . C2 C 0.8223(2) 0.1623(4) 0.3216(4) 0.0225(11) Uani 1 1 d . . . C4 C 0.8351(3) 0.0466(4) 0.4860(4) 0.0291(13) Uani 1 1 d . . . C1 C 0.8001(3) 0.2634(4) 0.2386(4) 0.0253(12) Uani 1 1 d . . . N1 N 1.1573(2) -0.4426(4) 0.4368(3) 0.0218(9) Uani 1 1 d . . . C12 C 1.1087(3) -0.3447(4) 0.4020(4) 0.0242(11) Uani 1 1 d . . . C7 C 0.9970(3) -0.1888(4) 0.4144(4) 0.0276(11) Uani 1 1 d . . . C10 C 1.0815(3) -0.4543(4) 0.6011(4) 0.0245(12) Uani 1 1 d . . . C11 C 1.1425(3) -0.4961(6) 0.5358(4) 0.0241(11) Uani 1 1 d . . . C9 C 1.0324(3) -0.3546(5) 0.5646(4) 0.0255(12) Uani 1 1 d . . . C8 C 1.0452(3) -0.2977(4) 0.4611(4) 0.0205(11) Uani 1 1 d . . . C6 C 0.9374(3) -0.1301(5) 0.4652(4) 0.0300(13) Uani 1 1 d . . . H10 H 1.0740(19) -0.487(3) 0.674(3) 0.007(10) Uiso 1 1 d . . . H9 H 0.989(2) -0.331(3) 0.610(3) 0.018(12) Uiso 1 1 d . . . H3 H 0.760(3) 0.201(4) 0.456(3) 0.017(12) Uiso 1 1 d . . . H11 H 1.174(2) -0.561(4) 0.561(3) 0.010(11) Uiso 1 1 d . . . H7 H 1.012(3) -0.159(5) 0.337(4) 0.068(18) Uiso 1 1 d . . . H12 H 1.118(2) -0.314(3) 0.334(3) 0.003(11) Uiso 1 1 d . . . H4 H 0.828(3) 0.021(4) 0.571(4) 0.053(15) Uiso 1 1 d . . . H6 H 0.920(3) -0.174(4) 0.535(4) 0.040(15) 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 Zn1 0.0255(4) 0.0217(4) 0.0265(4) 0.000 0.000 -0.0033(4) S1 0.0327(8) 0.0316(7) 0.0301(7) 0.0022(6) 0.0025(7) 0.0093(6) O2 0.0344(18) 0.0246(17) 0.0336(19) 0.0035(14) 0.000(2) 0.0068(18) O1 0.063(3) 0.049(2) 0.039(2) 0.0141(19) 0.015(2) 0.017(2) C3 0.023(3) 0.027(3) 0.035(4) 0.002(2) 0.006(3) 0.006(2) C5 0.026(3) 0.020(3) 0.032(3) 0.002(2) 0.001(2) -0.001(2) C2 0.017(3) 0.024(3) 0.027(3) -0.001(2) 0.001(2) 0.001(2) C4 0.032(3) 0.025(3) 0.030(3) 0.004(2) -0.001(3) 0.002(2) C1 0.025(3) 0.024(3) 0.027(3) -0.003(2) -0.001(3) -0.001(2) N1 0.025(2) 0.018(2) 0.023(2) 0.0010(17) -0.0020(19) 0.0015(18) C12 0.027(3) 0.027(3) 0.019(3) 0.003(3) -0.001(3) -0.001(2) C7 0.027(3) 0.024(3) 0.031(3) 0.002(3) 0.000(3) 0.003(2) C10 0.030(3) 0.020(3) 0.024(3) 0.008(3) 0.001(3) -0.004(2) C11 0.023(3) 0.016(2) 0.034(3) -0.002(2) -0.009(2) 0.004(3) C9 0.018(3) 0.028(3) 0.031(3) -0.002(2) 0.004(3) -0.001(2) C8 0.020(3) 0.018(3) 0.024(3) -0.002(2) 0.002(2) 0.000(2) C6 0.031(3) 0.032(3) 0.027(3) 0.003(2) 0.001(3) 0.002(3)