Crystal structures of four gold(I) complexes [Au<i>L</i> <sub>2</sub>]<sup>+</sup>[Au<i>X</i> <sub>2</sub>]<sup>-</sup> and a by-product (<i>L</i>·<i>L</i>H<sup>+</sup>)[AuBr<sub>2</sub>]<sup>-</sup> (<i>L</i> = substituted pyridine, <i>X</i> = Cl or Br).
Döring, Cindy; Jones, Peter G.; Acta crystallographica. Section E, Crystallographic communications 80 (2024) 729–737; doi:10.1107/S2056989024005437

data_2023168
_publ_section_title
;
 Crystal structures of four gold(I) complexes [Au<i>L</i>
 <sub>2</sub>]<sup>+</sup>[Au<i>X</i> <sub>2</sub>]<sup>-</sup> and a
 by-product
 (<i>L</i>&#xb7;<i>L</i>H<sup>+</sup>)[AuBr<sub>2</sub>]<sup>-</sup>
 (<i>L</i> = substituted pyridine, <i>X</i> = Cl or Br).
;
_journal_coeditor_code           YZ2055
_journal_issue                   'Pt 7'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              729
_journal_page_last               737
_journal_paper_doi               10.1107/S2056989024005437
_journal_volume                  80
_journal_year                    2024
_chemical_formula_iupac          '[Au (C6 H7 N)2] [Au Br2]'
_chemical_formula_moiety         'C12 H14 Au N2 +, Au Br2 -'
_chemical_formula_sum            'C12 H14 Au2 Br2 N2'
_chemical_formula_weight         740.00
_chemical_name_systematic
;
Bis(3-methylpyridine)gold(I) dibromidoaurate(I)
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/3
_cell_angle_alpha                90
_cell_angle_beta                 120.415(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   16.7380(6)
_cell_length_b                   6.44097(13)
_cell_length_c                   8.1923(3)
_cell_measurement_reflns_used    11080
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.6520
_cell_measurement_theta_min      2.8270
_cell_volume                     761.66(6)
_computing_cell_refinement
;
CrysAlisPro, Version 1.171.37.35 (Rigaku OD, 2014)
;
_computing_data_collection
;
CrysAlisPro, Version 1.171.37.35 (Rigaku OD, 2014)
;
_computing_data_reduction
;
CrysAlisPro, Version 1.171.37.35 (Rigaku OD, 2014)
;
_computing_molecular_graphics
;
Bruker XP, Version 5.1 (Bruker, 1998)
;
_computing_publication_material
;
<i>SHELXL2019/3</i> (Sheldrick, 2015)
;
_computing_structure_refinement
;
<i>SHELXL2019/3</i> (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.1419
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur, Eos'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0343
_diffrn_reflns_av_unetI/netI     0.0126
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            25258
_diffrn_reflns_theta_full        30.000
_diffrn_reflns_theta_max         30.906
_diffrn_reflns_theta_min         2.822
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    24.469
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.48714
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2014)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.227
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.022
_refine_diff_density_min         -0.930
_refine_ls_extinction_coef       0.00089(6)
_refine_ls_extinction_expression
'<i>F</i>~c~^*^ = <i>kF</i>~c~[1 + 0.001<i>xF</i>~c~^2^\l^3^/sin(2\q)]^-1/4^'
_refine_ls_extinction_method
;
<i>SHELXL2019/3</i> (Sheldrick, 2015)
;
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     65
_refine_ls_number_reflns         1255
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.119
_refine_ls_R_factor_all          0.0157
_refine_ls_R_factor_gt           0.0128
_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^)+(0.0135P)^2^+1.2949P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0283
_refine_ls_wR_factor_ref         0.0293
_reflns_number_gt                1162
_reflns_number_total             1255
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            yz2055.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 2023167--2023171.cif.'
_cod_original_cell_volume        761.65(5)
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               2023168
_shelx_estimated_absorpt_t_min   0.120
_shelx_estimated_absorpt_t_max   0.193
_shelx_hkl_checksum              86130
_shelx_res_checksum              14260