#------------------------------------------------------------------------------ #$Date: 2008-06-04 15:51:20 +0300 (Wed, 04 Jun 2008) $ #$Revision: 372 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/1100775.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_1100775 _chemical_formula_sum 'C12 H10 Cl0 N12 Zn' _chemical_formula_weight 387.69 _symmetry_cell_setting Tetragonal _symmetry_space_group_name_Hall 'I -4 2bw' _symmetry_space_group_name_H-M 'I -4 2 d' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 10.4850(16) _cell_length_b 10.4850(16) _cell_length_c 13.088(3) _cell_measurement_temperature 293(2) _cell_volume 1438.9(4) _diffrn_ambient_temperature 293(2) _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0543 _diffrn_reflns_av_sigmaI/netI 0.0459 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_number 4184 _diffrn_reflns_theta_max 28.18 _diffrn_reflns_theta_min 2.49 _exptl_absorpt_coefficient_mu 1.735 _exptl_absorpt_correction_type none _exptl_crystal_density_diffrn 1.790 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 784 _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.01(5) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.084 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 67 _refine_ls_number_reflns 878 _refine_ls_number_restraints 45 _refine_ls_restrained_S_all 1.179 _refine_ls_R_factor_all 0.0502 _refine_ls_R_factor_gt 0.0449 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0709P)^2^+1.8741P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1179 _refine_ls_wR_factor_ref 0.1196 _reflns_number_gt 809 _reflns_number_total 878 _reflns_threshold_expression >2sigma(I) _space_group_IT_number 122 _[local]_cod_data_source_file 1100775_1100775.cif _[local]_cod_cif_authors_sg_H-M I-42d 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' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z' 'y, -x, -z' '-y, x, -z' '-x+1/2, y, -z+3/4' 'x+1/2, -y, -z+3/4' '-y+1/2, -x, z+3/4' 'y+1/2, x, z+3/4' 'x+1/2, y+1/2, z+1/2' '-x+1/2, -y+1/2, z+1/2' 'y+1/2, -x+1/2, -z+1/2' '-y+1/2, x+1/2, -z+1/2' '-x+1, y+1/2, -z+5/4' 'x+1, -y+1/2, -z+5/4' '-y+1, -x+1/2, z+5/4' 'y+1, x+1/2, z+5/4' 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 Zn1 Zn 0.5000 0.5000 0.0000 0.01824(12) Uani 1 4 d S N1 N 0.4725(2) 0.3428(2) 0.08684(18) 0.0226(6) Uani 1 1 d . N2 N 0.3500(2) 0.3041(2) 0.1031(2) 0.0262(6) Uani 1 1 d . C1 C 0.5481(4) 0.2500 0.1250 0.0227(9) Uani 1 2 d S C2 C 0.6864(4) 0.2500 0.1250 0.0281(10) Uani 1 2 d SDU C3 C 0.7521(3) 0.1363(4) 0.1133(3) 0.0494(9) Uani 1 1 d DU H3A H 0.7001 0.0616 0.1051 0.059 Uiso 1 1 d R C4 C 0.8807(4) 0.1313(5) 0.1130(4) 0.0815(12) Uani 0.50 1 d PDU H4A H 0.9174 0.0489 0.1006 0.098 Uiso 0.50 1 d PR N3 N 0.8807(4) 0.1313(5) 0.1130(4) 0.0815(12) Uani 0.50 1 d PU C5 C 0.9437(6) 0.2417(9) 0.1317(13) 0.0781(17) Uani 0.50 1 d PDU N4 N 1.0692(5) 0.1792(7) 0.1233(6) 0.0514(17) Uani 0.50 1 d PU H4B H 1.0954 0.0987 0.1119 0.062 Uiso 0.50 1 d PR H4C H 1.1269 0.2414 0.1338 0.062 Uiso 0.50 1 d PR 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 0.01614(14) 0.01614(14) 0.0224(2) 0.000 0.000 0.000 N1 0.0222(15) 0.0200(10) 0.0255(10) 0.0051(9) 0.0014(8) -0.0009(8) N2 0.0189(11) 0.0288(12) 0.0309(13) 0.0074(10) 0.0017(10) 0.0051(10) C1 0.0177(15) 0.034(2) 0.0170(16) -0.0006(18) 0.000 0.000 C2 0.0186(17) 0.039(2) 0.0269(18) 0.0133(19) 0.000 0.000 C3 0.0372(15) 0.070(2) 0.0413(17) 0.0121(17) 0.0092(16) 0.0259(17) C4 0.0592(18) 0.132(3) 0.053(2) 0.012(2) 0.0123(18) 0.048(2) N3 0.0592(18) 0.132(3) 0.053(2) 0.012(2) 0.0123(18) 0.048(2) C5 0.038(2) 0.151(4) 0.045(3) -0.002(3) 0.012(4) 0.031(4) N4 0.013(2) 0.087(4) 0.054(3) -0.018(4) 0.000(3) 0.028(2)