#------------------------------------------------------------------------------ #$Date: 2025-08-19 07:12:48 +0100 (Tue, 19 Aug 2025) $ #$Revision: 301798 $ #$URL: svn://www.crystallography.net/cod/cif/2/01/01/2010193.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2010193 loop_ _publ_author_name 'Baggio, R.F.' 'Moya, S.A.' 'Schmied, R.' 'Gulippi, M.' 'Guerrero, J.' 'Sartori, R.' 'Garland, M.T.' _publ_section_title ; Bis(3,3'-dimethylene-2,2'-biquinolinium)tetrabromoaurate(III) dibromoaurate (I) ; _journal_issue 11 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1701 _journal_page_last 1703 _journal_paper_doi 10.1107/S0108270194000077 _journal_volume 50 _journal_year 1994 _chemical_formula_moiety 'C20 H14 Au1 Br3 N2' _chemical_formula_sum 'C20 H14 Au Br3 N2' _chemical_formula_weight 719.0 _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _symmetry_cell_setting triclinic _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _atom_type_scat_source IntTabIV _cell_angle_alpha 89.680(10) _cell_angle_beta 76.860(10) _cell_angle_gamma 81.170(10) _cell_formula_units_Z 2 _cell_length_a 7.9570(10) _cell_length_b 9.4880(10) _cell_length_c 13.312(3) _cell_measurement_reflns_used 25 _cell_measurement_temperature 293 _cell_measurement_theta_max 15 _cell_measurement_theta_min 10 _cell_volume 966.6(3) _diffrn_measurement_device 'Siemens R3m' _diffrn_measurement_method \q-2\q _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0152 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_h_min -1 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_number 3204 _diffrn_reflns_theta_max 22.5 _diffrn_standards_decay_% none _diffrn_standards_interval_count 48 _diffrn_standards_number 2 _exptl_absorpt_coefficient_mu 13.8 _exptl_absorpt_correction_T_max 0.138 _exptl_absorpt_correction_T_min 0.082 _exptl_absorpt_correction_type empirical _exptl_crystal_colour reddish _exptl_crystal_density_diffrn 2.471 _exptl_crystal_description polyhedron _exptl_crystal_size_max 0.50 _exptl_crystal_size_mid 0.21 _exptl_crystal_size_min 0.16 _refine_diff_density_max 1.73 _refine_diff_density_min -0.95 _refine_ls_goodness_of_fit_obs 0.80 _refine_ls_hydrogen_treatment noref _refine_ls_number_parameters 238 _refine_ls_number_reflns 2168 _refine_ls_R_factor_obs 0.0455 _refine_ls_shift/esd_max 0.01 _refine_ls_structure_factor_coef F _refine_ls_weighting_details 'w = 1/[\s^2^(F) + 0.005F^2^]' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_obs 0.0595 _reflns_number_observed 2168 _reflns_number_total 2547 _reflns_observed_criterion F>4\s(F) _cod_data_source_file hu1070.cif _cod_data_source_block hu1070_structure_1_of_1 _cod_depositor_comments ; The following automatic conversions were performed: '_refine_ls_weighting_scheme' value '1/[\s^2^(F) + 0.005F^2^]' was changed to 'calc'. New tag '_refine_ls_weighting_details' was created. The value of the new tag was set to 'w = 1/[\s^2^(F) + 0.005F^2^]'. Automatic conversion script Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas ; _cod_original_cell_volume 966.5(3) _cod_original_formula_sum 'C20 H14 Au1 Br3 N2' _cod_database_code 2010193 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -x,-y,-z loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Au(1) .0 .5000 .5000 .0630(10) Au(2) .5000 .5000 .0 .0700(10) Br(1) .28170(10) .43140(10) .54120(10) .0770(10) Br(2) .3195(2) .31880(10) .03840(10) .0800(10) Br(3) .1097(2) .3776(2) .33390(10) .0950(10) C(1) .1327(13) -.0722(10) .1139(8) .067(4) C(2) .1044(15) .0216(11) .2014(9) .074(4) C(3) .0113(15) -.0111(12) .2928(8) .076(4) C(4) -.0628(16) -.1392(13) .3072(10) .083(5) C(5) -.0343(15) -.2337(13) .2283(9) .079(4) C(6) .0595(14) -.2012(11) .1280(9) .070(4) C(7) .0866(14) -.2913(10) .0390(9) .073(4) C(8) .1799(13) -.2561(10) -.0540(8) .065(4) C(9) .2014(15) -.3438(12) -.1508(8) .074(4) C(10) .3684(16) -.3295(11) -.2319(9) .082(5) C(11) .4065(14) -.1792(10) -.2404(8) .067(4) C(12) .5022(14) -.1293(10) -.3300(8) .069(4) C(13) .5436(14) .0075(12) -.3355(8) .074(4) C(14) .6401(15) .0640(12) -.4261(8) .076(4) C(15) .6790(16) .1924(14) -.4253(9) .087(5) C(16) .6265(17) .2852(12) -.3348(9) .083(5) C(17) .5369(14) .2344(10) -.2467(8) .070(4) C(18) .4905(14) .0982(11) -.2454(7) .066(4) C(19) .3537(13) -.0862(10) -.1548(7) .064(4) C(20) .2483(14) -.1288(10) -.0563(7) .065(4) N(1) .2276(11) -.0389(8) .0221(6) .064(3) N(2) .3995(11) .0437(9) -.1578(6) .065(3) H(2A) .1523 .1090 .1945 ? H(3A) -.0059 .0537 .3507 ? H(4A) -.1332 -.1577 .3732 ? H(5A) -.0768 -.3233 .2392 ? H(7B) .0383 -.3785 .0447 ? H(9A) .1021 -.3155 -.1801 ? H(9B) .2033 -.4423 -.1333 ? H(10A) .4654 -.3900 -.2146 ? H(10B) .3569 -.3619 -.2978 ? H(12A) .5413 -.1915 -.3902 ? H(14A) .6767 .0068 -.4888 ? H(15A) .7458 .2263 -.4876 ? H(16A) .6541 .3803 -.3369 ? H(17A) .5048 .2927 -.1845 ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag Br(1) Au(1) Br(3) 90.00(10) yes Br(3) Au(1) Br(1A) 90.00(10) yes Br(3) Au(1) Br(3A) 180.00(10) yes Br(2) Au(2) Br(2A) 180.00(10) yes C(2) C(1) N(1) 120.1(9) yes C(1) C(2) C(3) 120.4(10) yes C(3) C(4) C(5) 119.9(11) yes C(1) C(6) C(5) 119.7(10) yes C(5) C(6) C(7) 123.7(10) yes C(7) C(8) C(9) 122.5(10) yes C(9) C(8) C(20) 121.0(9) yes C(9) C(10) C(11) 113.0(8) yes C(10) C(11) C(19) 120.2(9) yes C(11) C(12) C(13) 122.0(9) yes C(12) C(13) C(18) 119.0(9) yes C(13) C(14) C(15) 121.0(10) yes C(15) C(16) C(17) 118.1(11) yes C(13) C(18) C(17) 120.6(9) yes C(17) C(18) N(2) 122.2(9) yes C(11) C(19) N(2) 121.3(9) yes C(8) C(20) C(19) 118.9(9) yes C(19) C(20) N(1) 114.8(9) yes C(18) N(2) C(19) 123.2(8) yes Br(1) Au(1) Br(1A) 180.00(10) yes Br(1) Au(1) Br(3A) 90.00(10) yes Br(1A) Au(1) Br(3A) 90.00(10) yes C(2) C(1) C(6) 117.8(9) yes C(6) C(1) N(1) 122.2(9) yes C(2) C(3) C(4) 122.0(11) yes C(4) C(5) C(6) 120.0(12) yes C(1) C(6) C(7) 116.6(9) yes C(6) C(7) C(8) 121.0(10) yes C(7) C(8) C(20) 116.4(9) yes C(8) C(9) C(10) 113.3(10) yes C(10) C(11) C(12) 122.5(9) yes C(12) C(11) C(19) 117.2(9) yes C(12) C(13) C(14) 124.0(10) yes C(14) C(13) C(18) 117.0(10) yes C(14) C(15) C(16) 122.7(11) yes C(16) C(17) C(18) 120.6(10) yes C(13) C(18) N(2) 117.1(9) yes C(11) C(19) C(20) 121.2(9) yes C(20) C(19) N(2) 117.5(8) yes C(8) C(20) N(1) 126.3(9) yes C(1) N(1) C(20) 117.5(9) yes loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag Au(1) Br(1) 2.4200(10) yes Au(1) Br(1A) 2.4200(10) yes Au(2) Br(2) 2.3860(10) yes C(1) C(2) 1.424(15) yes C(1) N(1) 1.346(12) yes C(3) C(4) 1.424(18) yes C(5) C(6) 1.431(15) yes C(7) C(8) 1.359(14) yes C(8) C(20) 1.396(15) yes C(10) C(11) 1.501(15) yes C(11) C(19) 1.390(14) yes C(13) C(14) 1.425(15) yes C(14) C(15) 1.303(18) yes C(16) C(17) 1.354(15) yes C(18) N(2) 1.369(12) yes C(19) N(2) 1.336(13) yes Au(1) Br(3) 2.4160(10) yes Au(1) Br(3A) 2.4160(10) yes Au(2) Br(2A) 2.3860(10) yes C(1) C(6) 1.428(15) yes C(2) C(3) 1.335(15) yes C(4) C(5) 1.341(18) yes C(6) C(7) 1.421(16) yes C(8) C(9) 1.501(15) yes C(9) C(10) 1.533(15) yes C(11) C(12) 1.385(14) yes C(12) C(13) 1.385(16) yes C(13) C(18) 1.423(14) yes C(15) C(16) 1.439(16) yes C(17) C(18) 1.397(15) yes C(19) C(20) 1.478(13) yes C(20) N(1) 1.316(13) yes loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 PubChem 139057383