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_2022913
_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          '(C4 H10 N)2 [Au Br4] Br'
_chemical_formula_moiety         '2(C4 H10 N +), Au Br4 -, Br -'
_chemical_formula_sum            'C8 H20 Au Br5 N2'
_chemical_formula_weight         740.78
_chemical_name_systematic
;
Bis(pyrrolidinium) tetrabromidoaurate(III) bromide
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           72
_space_group_name_Hall           '-I 2 2c'
_space_group_name_H-M_alt        'I b a m'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   19.1275(7)
_cell_length_b                   9.4396(13)
_cell_length_c                   18.9259(17)
_cell_measurement_reflns_used    6924
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.3070
_cell_measurement_theta_min      2.4020
_cell_volume                     3417.2(6)
_computing_cell_refinement
;
CrysAlisPro, Version 1.171.37.35 (Agilent, 2014)
;
_computing_data_collection
;
CrysAlisPro, Version 1.171.37.35 (Agilent, 2014)
;
_computing_data_reduction
;
CrysAlisPro, Version 1.171.37.35 (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 0.997
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur, Eos'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0850
_diffrn_reflns_av_unetI/netI     0.0422
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            35669
_diffrn_reflns_theta_full        30.000
_diffrn_reflns_theta_max         30.969
_diffrn_reflns_theta_min         2.129
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    20.284
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.17666
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Agilent, 2014)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.880
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2688
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
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_refine_diff_density_max         2.214
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
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_refine_ls_number_parameters     88
_refine_ls_number_reflns         2689
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0504
_refine_ls_R_factor_gt           0.0340
_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^)+(0.0204P)^2^+17.1013P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0608
_refine_ls_wR_factor_ref         0.0652
_reflns_number_gt                2205
_reflns_number_total             2689
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_depositor_comments
'Adding full bibliography for 2022910--2022914.cif.'
_cod_database_code               2022913
_cod_database_fobs_code          2022913
_shelx_estimated_absorpt_t_min   0.151
_shelx_estimated_absorpt_t_max   0.581
_shelx_hkl_checksum              34750
_shelx_res_checksum              95811