#------------------------------------------------------------------------------ #$Date: 2025-08-20 13:05:43 +0100 (Wed, 20 Aug 2025) $ #$Revision: 301829 $ #$URL: svn://www.crystallography.net/cod/cif/4/06/01/4060120.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_4060120 loop_ _publ_author_name 'Wang, Harrison M. J.' 'Vasam, Chandra Sekhar' 'Tsai, Thomas Y. R.' 'Chen, Shih-Hua' 'Chang, A. H. H.' 'Lin, Ivan J. B.' _publ_section_title ; Gold(I) N-Heterocyclic Carbene and Carbazolate Complexes ; _journal_issue 4 _journal_name_full Organometallics _journal_page_first 486 _journal_page_last 493 _journal_paper_doi 10.1021/om049221u _journal_volume 24 _journal_year 2005 _chemical_formula_sum 'C4 H8 Au Cl N3' _chemical_formula_weight 330.55 _space_group_IT_number 57 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_Hall '-P 2c 2b' _symmetry_space_group_name_H-M 'P b c m' _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 8 _cell_length_a 14.4371(13) _cell_length_b 15.9432(15) _cell_length_c 6.7245(6) _cell_measurement_temperature 298(2) _cell_volume 1547.8(2) _diffrn_ambient_temperature 298(2) _diffrn_detector_area_resol_mean ? _diffrn_measurement_device_type ? _diffrn_measurement_method ? _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 0.1673 _diffrn_reflns_av_sigmaI/netI 0.1159 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_h_min -6 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_l_max 7 _diffrn_reflns_limit_l_min -5 _diffrn_reflns_number 4109 _diffrn_reflns_theta_max 24.99 _diffrn_reflns_theta_min 2.82 _diffrn_standards_decay_% ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_number ? _exptl_absorpt_coefficient_mu 19.273 _exptl_crystal_density_diffrn 2.837 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1192 _refine_ls_extinction_coef ? _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.850 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 109 _refine_ls_number_reflns 1446 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.850 _refine_ls_R_factor_all 0.1770 _refine_ls_R_factor_gt 0.1692 _refine_ls_shift/su_max 0.248 _refine_ls_shift/su_mean 0.037 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.4129 _refine_ls_wR_factor_ref 0.4224 _reflns_number_gt 1303 _reflns_number_total 1446 _reflns_threshold_expression >2sigma(I) _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius ; _cod_original_sg_symbol_H-M 'P ?' _cod_database_code 4060120 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x, -y+1/2, -z' '-x, -y, -z' 'x, y, -z-1/2' 'x, -y-1/2, z-1/2' '-x, y-1/2, z' 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 _atom_site_attached_hydrogens Au1 Au 0.62097(11) 0.21812(11) 0.2500 0.0465(10) Uani 1 2 d S . . 0 Au2 Au 0.16029(11) 0.24764(11) 0.2500 0.0455(10) Uani 1 2 d S . . 0 Cl1 Cl 0.5028(8) 0.1205(8) 0.2500 0.062(4) Uani 1 2 d S . . 0 Cl2 Cl 0.0977(12) 0.1160(7) 0.2500 0.079(5) Uani 1 2 d S . . 0 N2 N 0.719(2) 0.3901(18) 0.2500 0.025(6) Uani 1 2 d S . . 0 N1 N 0.817(3) 0.284(4) 0.2500 0.079(19) Uani 1 2 d S . . 0 C6 C 0.218(3) 0.341(7) 0.2500 0.12(4) Uani 1 2 d S . . 0 C2 C 0.729(2) 0.312(3) 0.2500 0.038(10) Uani 1 2 d S . . 0 N4 N 0.3059(19) 0.373(2) 0.2500 0.037(8) Uani 1 2 d S . . 0 N6 N 0.177(3) 0.4357(19) 0.2500 0.046(10) Uani 1 2 d S . . 0 N5 N 0.240(4) 0.498(2) 0.2500 0.077(17) Uani 1 2 d S . . 1 C8 C 0.321(4) 0.462(3) 0.2500 0.060(14) Uani 1 2 d S . . 1 C5 C 0.383(2) 0.307(3) 0.2500 0.057(17) Uani 1 2 d S . . 3 C4 C 0.654(2) 0.445(3) 0.2500 0.040(11) Uani 1 2 d S . . 3 C1 C 0.861(4) 0.358(2) 0.2500 0.061(15) Uani 1 2 d S . . 1 C7 C 0.087(4) 0.465(5) 0.2500 0.09(3) Uani 1 2 d S . . 3 C3 C 0.866(4) 0.198(3) 0.2500 0.060(15) Uani 1 2 d S . . 3 N3 N 0.815(6) 0.431(6) 0.2500 0.11(3) Uani 1 2 d S . . 1 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 Au1 0.0240(13) 0.0301(13) 0.0854(17) 0.000 0.000 -0.0020(5) Au2 0.0303(13) 0.0279(14) 0.0783(17) 0.000 0.000 -0.0042(6) Cl1 0.030(5) 0.032(5) 0.124(12) 0.000 0.000 -0.005(4) Cl2 0.067(8) 0.016(5) 0.155(16) 0.000 0.000 -0.013(6) N2 0.029(16) 0.009(13) 0.037(15) 0.000 0.000 -0.011(12) N1 0.02(2) 0.06(3) 0.15(6) 0.000 0.000 0.01(2) C6 0.02(2) 0.28(12) 0.05(3) 0.000 0.000 -0.09(5) C2 0.000(15) 0.07(3) 0.045(19) 0.000 0.000 -0.036(18) N4 0.000(13) 0.019(16) 0.09(3) 0.000 0.000 -0.004(11) N6 0.04(2) 0.000(14) 0.09(3) 0.000 0.000 -0.030(14) N5 0.10(4) 0.004(14) 0.13(4) 0.000 0.000 -0.05(2) C8 0.07(3) 0.000(18) 0.11(4) 0.000 0.000 -0.02(2) C5 0.01(2) 0.02(2) 0.14(5) 0.000 0.000 0.019(15) C4 0.011(18) 0.04(2) 0.07(3) 0.000 0.000 0.032(16) C1 0.10(4) 0.003(17) 0.08(3) 0.000 0.000 0.06(2) C7 0.05(3) 0.10(5) 0.14(6) 0.000 0.000 0.06(4) C3 0.04(3) 0.02(2) 0.11(5) 0.000 0.000 0.01(2) N3 0.15(7) 0.12(6) 0.07(4) 0.000 0.000 0.02(6) loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 PubChem 139096146