data_2003268 _journal_name_full 'Acta Crystallographica' _journal_year 1995 _journal_volume C51 _journal_page_first 392 _journal_page_last 395 _publ_section_title ; Bis(benzoato-O)bis(thiourea-S)zinc(II) ; _chemical_formula_sum 'C16 H18 N4 O4 S2 Zn' _chemical_formula_structural '[Zn(C7H5O2)2(CH4N2S)2]2' _chemical_formula_weight 459.83 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z' '-x, y, z+1/2' 'x, -y, z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, -y+1/2, z' '-x+1/2, y+1/2, z+1/2' 'x+1/2, -y+1/2, z+1/2' _symmetry_space_group_name_H-M 'C c c 2' _cell_length_a 24.667(4) _cell_length_b 10.573(3) _cell_length_c 15.736(4) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 4104.0(17) _cell_formula_units_Z 8 _exptl_crystal_density_diffrn 1.488 _exptl_crystal_density_meas 1.44(2) _exptl_crystal_density_method flotation _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.70930 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 10.93 _cell_measurement_theta_max 16.72 _exptl_absorpt_coefficient_mu 1.457 _cell_measurement_temperature 293(2) _exptl_crystal_description 'pseudohexagonal prism' _exptl_crystal_size_max 0.55 _exptl_crystal_size_mid 0.42 _exptl_crystal_size_min 0.22 _exptl_crystal_colour Colourless _chemical_compound_source 'synthesis' _diffrn_measurement_device 'Enraf-Nonius CAD-4L 4-circle' _diffrn_measurement_method \w _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _diffrn_reflns_number 6087 _reflns_number_total 3090 _reflns_number_observed 2118 _reflns_observed_criterion >2sigma(I) _diffrn_reflns_av_R_equivalents 0.0255 _diffrn_reflns_theta_max 29.90 _diffrn_reflns_limit_h_min -34 _diffrn_reflns_limit_h_max 34 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_limit_l_max 0 _diffrn_standards_number 2 _diffrn_standards_interval_count ? _diffrn_standards_interval_time 120 _diffrn_standards_decay_% 0 _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_obs 0.0286 _refine_ls_wR_factor_obs 0.0664 _refine_ls_wR_factor_all 0.0728 _refine_ls_goodness_of_fit_obs 1.075 _refine_ls_goodness_of_fit_all 0.955 _refine_ls_number_reflns 3090 _refine_ls_number_parameters 273 _refine_ls_hydrogen_treatment ; xyz and common U for H(N), common U only for H(C) ; _refine_ls_weighting_scheme ;calc w = 1/[\s^2^(F~o~^2^) + (0.037P)^2^] where P = (F~o~^2^ + 2F~c~^2^)/3 ; _refine_ls_shift/esd_max -0.041 _refine_diff_density_max 0.318 _refine_diff_density_min -0.482 _refine_ls_extinction_method none _refine_ls_extinction_coef ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_source _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag 'C' 'C' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.0033 0.001 'H' 'H' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.0000 0.000 'N' 'N' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.0061 0.003 'O' 'O' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.0106 0.006 'S' 'S' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.1246 0.123 'Zn' 'Zn' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.2839 1.4 _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881 _refine_ls_abs_structure_Flack -0.004(12) loop_ _atom_site_label _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Zn1 1 0.0000 0.0000 0.25113(3) 0.04212(12) Zn2 1 0.2500 -0.2500 0.15561(3) 0.04530(13) S1 1 0.04630(4) -0.14165(12) 0.34240(7) 0.0642(3) S2 1 0.20469(4) -0.09755(10) 0.07153(7) 0.0582(3) O11 1 0.05627(10) 0.0986(2) 0.1927(2) 0.0478(6) O21 1 0.30720(10) -0.1515(3) 0.2116(2) 0.0514(6) O12 1 -0.00445(11) 0.1701(3) 0.1021(2) 0.0681(8) O22 1 0.24763(11) -0.0808(3) 0.3050(2) 0.0647(8) N11 1 0.1366(2) -0.0314(4) 0.2845(3) 0.0535(9) H111 1 0.1163(21) 0.0029(46) 0.2440(34) 0.068(8) H112 1 0.1729(20) -0.0370(44) 0.2778(30) 0.068(8) N12 1 0.1472(2) -0.1823(4) 0.3852(3) 0.0579(10) H121 1 0.1811(19) -0.1996(50) 0.3826(32) 0.068(8) H122 1 0.1334(21) -0.2357(47) 0.4201(31) 0.068(8) N21 1 0.1147(2) -0.2254(4) 0.1134(3) 0.0568(10) H211 1 0.1326(16) -0.2696(36) 0.1424(27) 0.037(5) H212 1 0.0813(17) -0.2376(35) 0.1107(24) 0.037(5) N22 1 0.1041(2) -0.0546(4) 0.0277(3) 0.0518(9) H221 1 0.1170(15) 0.0091(36) 0.0055(28) 0.037(5) H222 1 0.0759(16) -0.0807(35) 0.0324(24) 0.037(5) C1 1 0.11456(14) -0.1162(3) 0.3347(2) 0.0407(7) C11 1 0.04148(14) 0.1718(3) 0.1327(2) 0.0427(7) C13 1 0.0677(2) 0.3598(4) 0.0454(3) 0.0621(10) H13 1 0.0318(2) 0.3662(4) 0.0280(3) 0.080(7) C14 1 0.1056(3) 0.4478(5) 0.0168(3) 0.073(2) H14 1 0.0945(3) 0.5146(5) -0.0175(3) 0.080(7) C15 1 0.1589(2) 0.4362(5) 0.0390(3) 0.0744(14) H15 1 0.1843(2) 0.4939(5) 0.0188(3) 0.080(7) C16 1 0.1743(2) 0.3415(5) 0.0899(3) 0.0689(12) H16 1 0.2108(2) 0.3343(5) 0.1045(3) 0.080(7) C17 1 0.1375(2) 0.2528(4) 0.1219(3) 0.0532(10) H17 1 0.1492(2) 0.1883(4) 0.1576(3) 0.080(7) C12 1 0.0832(2) 0.2626(3) 0.0995(2) 0.0427(8) C2 1 0.13647(15) -0.1309(3) 0.0719(2) 0.0440(7) C21 1 0.29278(13) -0.0767(3) 0.2716(2) 0.0436(8) C23 1 0.3880(2) 0.0100(5) 0.2803(3) 0.0522(10) H23 1 0.4004(2) -0.0590(5) 0.2491(3) 0.083(7) C24 1 0.4239(2) 0.1025(5) 0.3065(3) 0.0645(11) H24 1 0.4606(2) 0.0957(5) 0.2935(3) 0.083(7) C25 1 0.4051(2) 0.2046(4) 0.3520(3) 0.0685(12) H25 1 0.4294(2) 0.2665(4) 0.3699(3) 0.083(7) C26 1 0.3510(3) 0.2163(5) 0.3714(4) 0.069(2) H26 1 0.3386(3) 0.2868(5) 0.4010(4) 0.083(7) C27 1 0.3150(2) 0.1229(4) 0.3466(3) 0.0539(9) H27 1 0.2786(2) 0.1291(4) 0.3609(3) 0.083(7) C22 1 0.3336(2) 0.0200(4) 0.3003(2) 0.0424(8) loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_22 _atom_site_aniso_U_23 _atom_site_aniso_U_33 Zn1 0.0353(2) -0.0060(2) 0.000 0.0482(3) 0.000 0.0429(2) Zn2 0.0369(2) -0.0076(2) 0.000 0.0479(3) 0.000 0.0512(3) S1 0.0398(5) -0.0086(5) -0.0006(4) 0.0795(7) 0.0371(6) 0.0733(7) S2 0.0459(5) -0.0072(4) 0.0011(4) 0.0596(5) 0.0194(5) 0.0691(6) O11 0.0442(13) -0.0066(11) 0.0015(11) 0.0519(14) 0.0082(12) 0.0472(13) O21 0.0424(13) -0.0056(11) 0.0003(11) 0.0512(14) -0.0144(13) 0.061(2) O12 0.0376(13) 0.0027(14) -0.0070(14) 0.083(2) 0.015(2) 0.084(2) O22 0.0415(14) -0.0068(13) 0.0086(14) 0.076(2) -0.014(2) 0.076(2) N11 0.038(2) -0.002(2) 0.002(2) 0.060(2) 0.017(2) 0.063(2) N12 0.051(2) 0.005(2) -0.003(2) 0.061(2) 0.013(2) 0.062(2) N21 0.036(2) -0.004(2) -0.005(2) 0.062(2) 0.018(2) 0.072(2) N22 0.048(2) 0.008(2) 0.001(2) 0.055(2) 0.004(2) 0.052(2) C1 0.037(2) 0.0016(14) 0.0003(13) 0.044(2) -0.0038(15) 0.040(2) C11 0.045(2) 0.0050(13) 0.0061(14) 0.039(2) -0.0001(14) 0.044(2) C13 0.070(3) 0.002(2) -0.004(2) 0.058(2) 0.010(2) 0.059(2) C14 0.102(4) -0.012(3) -0.007(3) 0.057(3) 0.019(2) 0.060(3) C15 0.096(4) -0.041(3) 0.005(3) 0.071(3) 0.006(2) 0.056(2) C16 0.065(3) -0.028(2) 0.006(2) 0.071(3) -0.001(2) 0.071(3) C17 0.052(2) -0.012(2) -0.002(2) 0.052(2) 0.001(2) 0.056(2) C12 0.050(2) -0.000(2) 0.0031(15) 0.040(2) -0.0025(14) 0.038(2) C2 0.047(2) 0.0015(15) 0.0047(15) 0.047(2) -0.006(2) 0.038(2) C21 0.033(2) 0.0000(13) -0.0038(13) 0.047(2) 0.0003(15) 0.050(2) C23 0.046(2) -0.006(2) 0.000(2) 0.054(2) -0.003(2) 0.056(2) C24 0.052(2) -0.022(2) 0.000(2) 0.077(3) 0.009(2) 0.064(2) C25 0.089(3) -0.032(2) -0.008(2) 0.057(2) 0.003(2) 0.059(2) C26 0.105(4) -0.008(2) -0.011(3) 0.046(2) -0.011(2) 0.057(3) C27 0.060(2) -0.000(2) 0.000(2) 0.052(2) -0.005(2) 0.049(2) C22 0.046(2) -0.0059(15) -0.003(2) 0.041(2) 0.0029(14) 0.040(2)