Crystal structures of seven gold(III) complexes of the form LAuX 3 (L = substituted pyridine, X = Cl or Br)
Döring, Cindy; Jones, Peter G.; Acta Crystallographica Section E Crystallographic Communications 80 (2024) 894–909; doi:10.1107/S2056989024007266

data_2023222
_publ_section_title
;
 Crystal structures of seven gold(III) complexes of the form LAuX 3 (L =
 substituted pyridine, X = Cl or Br)
;
_journal_coeditor_code           WM5729
_journal_issue                   8
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_page_first              894
_journal_page_last               909
_journal_paper_doi               10.1107/S2056989024007266
_journal_volume                  80
_journal_year                    2024
_chemical_formula_iupac          '[Au Br3 (C7 H9 N)], [Au Br3 (C6 H7 N)]'
_chemical_formula_moiety         'C7 H9 Au Br3 N, C6 H7 Au Br3 N'
_chemical_formula_sum            'C13 H16 Au2 Br6 N2'
_chemical_formula_weight         1073.67
_chemical_name_systematic
Tribromido(2-methylpyridine-\k<i>N</i>)gold(III)--tribromido(3,5-dimethylpyridine-\k<i>N</i>)gold(III)
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/3
_cell_angle_alpha                83.990(6)
_cell_angle_beta                 80.777(6)
_cell_angle_gamma                69.147(8)
_cell_formula_units_Z            2
_cell_length_a                   9.1741(9)
_cell_length_b                   11.1922(9)
_cell_length_c                   11.4596(7)
_cell_measurement_reflns_used    9704
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.2040
_cell_measurement_theta_min      2.3840
_cell_volume                     1083.91(16)
_computing_cell_refinement
;
CrysAlisPro; Version 1.171.41.93a (Rigaku OD, 2020)
;
_computing_data_collection
;
CrysAlisPro, Version 1.171.37.35 (Rigaku OD, 2020)
;
_computing_data_reduction
;
CrysAlisPro; Version 1.171.41.93a (Rigaku OD, 2020)
;
_computing_molecular_graphics
;
Bruker XP, Version 5.1 (Bruker, 1998)
;
_computing_publication_material
;
SHELXL-2019/3 (Sheldrick, 2015)
;
_computing_structure_refinement
;
SHELXL-2019/3 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS-97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.1419
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  -
_diffrn_reflns_av_unetI/netI     0.0980
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7479
_diffrn_reflns_theta_full        28.000
_diffrn_reflns_theta_max         28.279
_diffrn_reflns_theta_min         2.397
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    24.577
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.05151
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2020)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    3.290
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             952
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.155
_refine_diff_density_min         -1.910
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.820
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     212
_refine_ls_number_reflns         7479
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.820
_refine_ls_R_factor_all          0.0640
_refine_ls_R_factor_gt           0.0354
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0197P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0524
_refine_ls_wR_factor_ref         0.0552
_reflns_number_gt                5015
_reflns_number_total             7479
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm5729.cif
_cod_data_source_block           8
_cod_original_cell_volume        1083.92(16)
_cod_database_code               2023222
_shelx_estimated_absorpt_t_min   0.142
_shelx_estimated_absorpt_t_max   0.639
_shelx_hkl_checksum              19448
_shelx_res_checksum              34965