Crystal structures of five gold(I) complexes with methyl-piperidine ligands.
Döring, Cindy; Jones, Peter G.; Acta crystallographica. Section E, Crystallographic communications 80 (2024) 157–165; doi:10.1107/S2056989023010940

data_2023014
_publ_section_title
;
 Crystal structures of five gold(I) complexes with methyl-piperidine
 ligands.
;
_journal_coeditor_code           YZ2046
_journal_issue                   'Pt 2'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              157
_journal_page_last               165
_journal_paper_doi               10.1107/S2056989023010940
_journal_volume                  80
_journal_year                    2024
_chemical_formula_iupac          '[Au (C6 H13 N)2] [Au Br2]'
_chemical_formula_moiety         'C12 H26 Au N2 +, Au Br2 -'
_chemical_formula_sum            'C12 H26 Au2 Br2 N2'
_chemical_formula_weight         752.10
_chemical_name_systematic
;
Bis(4-methylpiperidine-\k<i>N</i>)gold(I) dibromidoaurate(I)
;
_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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                100.136(4)
_cell_angle_beta                 103.685(5)
_cell_angle_gamma                116.287(5)
_cell_formula_units_Z            2
_cell_length_a                   9.8461(6)
_cell_length_b                   9.7728(4)
_cell_length_c                   10.9461(5)
_cell_measurement_reflns_used    12875
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.3270
_cell_measurement_theta_min      2.5690
_cell_volume                     868.58(10)
_computing_cell_refinement
;
CrysAlisPro, Version 1.171.36.28. Rigaku OD (2020)
;
_computing_data_collection
;
CrysAlisPro, Version 1.171.36.28. Rigaku OD (2020)
;
_computing_data_reduction
;
CrysAlisPro, Version 1.171.36.28. Rigaku OD (2020)
;
_computing_molecular_graphics
;
Siemens XP (Siemens, 1994)
;
_computing_publication_material
;
SHELXL-2018/3 (Sheldrick, 2015)
;
_computing_structure_refinement
;
SHELXL-2018/3 (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 0.989
_diffrn_measured_fraction_theta_max 0.941
_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  0.0499
_diffrn_reflns_av_unetI/netI     0.0303
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            48187
_diffrn_reflns_theta_full        30.000
_diffrn_reflns_theta_max         30.970
_diffrn_reflns_theta_min         2.446
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    21.459
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.57602
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2020)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.876
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.020
_refine_diff_density_min         -1.147
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         5188
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0334
_refine_ls_R_factor_gt           0.0232
_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^)+(0.0127P)^2^+1.3346P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0385
_refine_ls_wR_factor_ref         0.0409
_reflns_number_gt                4466
_reflns_number_total             5188
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            yz2046sup1.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 2023012--2023016.cif.'
_cod_original_cell_volume        868.59(9)
_cod_database_code               2023014
_cod_database_fobs_code          2023014
_shelx_estimated_absorpt_t_min   0.279
_shelx_estimated_absorpt_t_max   0.413
_shelx_hkl_checksum              37012
_shelx_res_checksum              5623