Crystal structures of three 4-methylpiperidinium salts (one as three polymorphs) with tetrahalogenidoaurate(III), halide and (in one case) dichloroiodate(I) counter-anions
Döring, Cindy; Jones, Peter G.; Acta Crystallographica Section E Crystallographic Communications 81 (2025) –; doi:10.1107/S2056989025004918

data_2023535
_publ_section_title
;
 Crystal structures of three 4-methylpiperidinium salts (one as three
 polymorphs) with tetrahalogenidoaurate(III), halide and (in one case)
 dichloroiodate(I) counter-anions
;
_journal_coeditor_code           YZ2066
_journal_issue                   7
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_paper_doi               10.1107/S2056989025004918
_journal_volume                  81
_journal_year                    2025
_chemical_formula_iupac          '(C6 H14 N)2 [Au Cl4] Cl'
_chemical_formula_moiety         '2(C6 H14 N +), Au Cl4 -, Cl -'
_chemical_formula_sum            'C12 H28 Au Cl5 N2'
_chemical_formula_weight         574.58
_chemical_name_systematic
;
Bis(4-methylpiperidinium) tetrabromidoaurate(III) bromide
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 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                 102.955(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.9196(4)
_cell_length_b                   8.5545(3)
_cell_length_c                   19.9052(7)
_cell_measurement_reflns_used    14350
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.9710
_cell_measurement_theta_min      2.5790
_cell_volume                     1978.00(12)
_computing_cell_refinement
;
CrysAlisPro, Version 1.171.36.28 (Rigaku OD, 2013)
;
_computing_data_collection
;
CrysAlisPro, Version 1.171.36.28 (Rigaku OD, 2013)
;
_computing_data_reduction
;
CrysAlisPro, Version 1.171.36.28 (Rigaku OD, 2013)
;
_computing_molecular_graphics
;
Bruker XP, Version 5.1 (Bruker, 1998)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL-2019/3 (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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0930
_diffrn_reflns_av_unetI/netI     0.0390
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            109437
_diffrn_reflns_theta_full        30.000
_diffrn_reflns_theta_max         30.030
_diffrn_reflns_theta_min         2.236
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    8.106
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.61117
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2013)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.929
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1112
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.361
_refine_diff_density_min         -1.190
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     196
_refine_ls_number_reflns         5771
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0418
_refine_ls_R_factor_gt           0.0272
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0188P)^2^+0.4543P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0474
_refine_ls_wR_factor_ref         0.0513
_reflns_number_gt                4730
_reflns_number_total             5771
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            yz2066.cif
_cod_data_source_block           2a
_cod_original_cell_volume        1977.99(12)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2023535
_shelx_estimated_absorpt_t_min   0.294
_shelx_estimated_absorpt_t_max   0.855
_shelx_hkl_checksum              24742
_shelx_res_checksum              85802