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_2022914
_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 Br3 (C5 H11 N)], C H2 Cl2'
_chemical_formula_moiety         'C5 H11 Au Br3 N, C H2 Cl2'
_chemical_formula_sum            'C6 H13 Au Br3 Cl2 N'
_chemical_formula_weight         606.77
_chemical_name_systematic
;
Tribromido(piperidine-\k<i>N</i>)gold(III) dichloromethane monosolvate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_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                 96.423(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.3473(3)
_cell_length_b                   22.0860(8)
_cell_length_c                   8.5066(3)
_cell_measurement_reflns_used    8200
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.7580
_cell_measurement_theta_min      2.6540
_cell_volume                     1371.72(9)
_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 0.989
_diffrn_measured_fraction_theta_max 0.951
_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  0.0430
_diffrn_reflns_av_unetI/netI     0.0266
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            36043
_diffrn_reflns_theta_full        30.000
_diffrn_reflns_theta_max         30.927
_diffrn_reflns_theta_min         2.580
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    19.815
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.57357
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Agilent, 2014)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.938
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1096
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.839
_refine_diff_density_min         -0.833
_refine_ls_extinction_coef       0.00041(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
<i>SHELXL2018/3</i> (Sheldrick 2015)
;
_refine_ls_goodness_of_fit_ref   1.150
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     123
_refine_ls_number_reflns         4139
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.150
_refine_ls_R_factor_all          0.0317
_refine_ls_R_factor_gt           0.0242
_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^)+(0.0061P)^2^+2.1369P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0373
_refine_ls_wR_factor_ref         0.0385
_reflns_number_gt                3658
_reflns_number_total             4139
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            yz2040sup1.cif
_cod_data_source_block           7
_cod_depositor_comments
'Adding full bibliography for 2022910--2022914.cif.'
_cod_original_cell_volume        1371.71(9)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2022914
_cod_database_fobs_code          2022914
_shelx_estimated_absorpt_t_min   0.155
_shelx_estimated_absorpt_t_max   0.242
_shelx_hkl_checksum              8878
_shelx_res_checksum              15851