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_2023015
_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] Cl, [Au Cl (C6 H13 N)], C H2 Cl2'
_chemical_formula_moiety
'C12 H26 Au N2 +, Cl -, C6 H13 Au Cl N, C H2 Cl2'
_chemical_formula_sum            'C19 H41 Au2 Cl4 N3'
_chemical_formula_weight         847.28
_chemical_name_systematic
;
Chlorido(4-methylpiperidine-\k<i>N</i>)gold(I)
bis(4-methylpiperidine-\k<i>N</i>)gold(I) chloride
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-2019/3
_cell_angle_alpha                90
_cell_angle_beta                 116.196(5)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   20.5785(7)
_cell_length_b                   16.0876(4)
_cell_length_c                   18.2247(7)
_cell_measurement_reflns_used    14529
_cell_measurement_temperature    101(2)
_cell_measurement_theta_max      26.2850
_cell_measurement_theta_min      2.3780
_cell_volume                     5413.7(4)
_computing_cell_refinement
;
CrysAlisPro, Version 1.171.41.93a. Rigaku OD (2020)
;
_computing_data_collection
;
CrysAlisPro, Version 1.171.37.35. Rigaku OD (2020)
;
_computing_data_reduction
;
CrysAlisPro, Version 1.171.41.93a. Rigaku OD (2020)
;
_computing_molecular_graphics
;
Siemens XP (Siemens, 1994)
;
_computing_publication_material
;
SHELXL-2019/3 (Sheldrick, 2015)
;
_computing_structure_refinement
;
SHELXL-2019/3 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS-97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      101(2)
_diffrn_detector_area_resol_mean 16.1419
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.1220
_diffrn_reflns_av_unetI/netI     0.0651
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            134776
_diffrn_reflns_theta_full        28.000
_diffrn_reflns_theta_max         28.282
_diffrn_reflns_theta_min         2.235
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    11.233
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.58020
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2020)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.079
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3216
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         2.018
_refine_diff_density_min         -1.915
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     530
_refine_ls_number_reflns         13423
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0535
_refine_ls_R_factor_gt           0.0402
_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^)+(0.0102P)^2^+6.0221P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0645
_refine_ls_wR_factor_ref         0.0699
_reflns_number_gt                11445
_reflns_number_total             13423
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            yz2046sup1.cif
_cod_data_source_block           4
_cod_depositor_comments
'Adding full bibliography for 2023012--2023016.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2023015
_cod_database_fobs_code          2023015
_shelx_estimated_absorpt_t_min   0.166
_shelx_estimated_absorpt_t_max   0.400
_shelx_hkl_checksum              77177
_shelx_res_checksum              19095