Crystal structures of five halido gold complexes involving piperidine or pyrrolidine as ligands or (protonated) as cations.
Döring, Cindy; Jones, Peter G.; Acta crystallographica. Section E, Crystallographic communications 79 (2023) 1017–1027; doi:10.1107/S205698902300854X

data_2022910
_publ_section_title
;
 Crystal structures of five halido gold complexes involving piperidine or
 pyrrolidine as ligands or (protonated) as cations.
;
_journal_coeditor_code           YZ2040
_journal_issue                   'Pt 11'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              1017
_journal_page_last               1027
_journal_paper_doi               10.1107/S205698902300854X
_journal_volume                  79
_journal_year                    2023
_chemical_formula_iupac          '[Au Br (C4 H9 N)], [Au (C4 H9 N)2] Br'
_chemical_formula_moiety         'C4 H9 Au Br N, C8 H18 Au N2 +, Br -'
_chemical_formula_sum            'C12 H27 Au2 Br2 N3'
_chemical_formula_weight         767.12
_chemical_name_systematic
;
Bromido(pyrrolidine-\k<i>N</i>)gold(I)
bis(pyrrolidine-\k<i>N</i>)gold(I) bromide
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_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                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   14.8040(11)
_cell_length_b                   12.4631(6)
_cell_length_c                   19.4486(8)
_cell_measurement_reflns_used    7080
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.3130
_cell_measurement_theta_min      2.5070
_cell_volume                     3588.3(4)
_computing_cell_refinement
;
CrysAlisPro, Version 1.171.36.28 (Agilent, 2014)
;
_computing_data_collection
;
CrysAlisPro, Version 1.171.36.28 (Agilent, 2014)
;
_computing_data_reduction
;
CrysAlisPro, Version 1.171.36.28 (Agilent, 2014)
;
_computing_molecular_graphics
;
Siemens XP (Siemens, 1994)
;
_computing_publication_material
;
<i>SHELXL2018/3</i> (Sheldrick, 2015)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</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 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1428
_diffrn_reflns_av_unetI/netI     0.0374
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            129826
_diffrn_reflns_theta_full        28.000
_diffrn_reflns_theta_max         28.282
_diffrn_reflns_theta_min         2.094
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    20.782
_exptl_absorpt_correction_T_max  0.8191
_exptl_absorpt_correction_T_min  0.2872
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Agilent, 2014)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.840
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2784
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.01
_refine_diff_density_max         7.824
_refine_diff_density_min         -2.447
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     193
_refine_ls_number_reflns         4461
_refine_ls_number_restraints     90
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0820
_refine_ls_R_factor_gt           0.0512
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0601P)^2^+57.3562P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1161
_refine_ls_wR_factor_ref         0.1298
_reflns_number_gt                3055
_reflns_number_total             4461
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            yz2040sup1.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 2022910--2022914.cif.'
_cod_original_cell_volume        3588.3(3)
_cod_database_code               2022910
_cod_database_fobs_code          2022910
_shelx_estimated_absorpt_t_min   0.287
_shelx_estimated_absorpt_t_max   0.819
_shelx_hkl_checksum              99274
_shelx_res_checksum              98793