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_2023013
_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 Cl2]'
_chemical_formula_moiety         'C12 H26 Au N2 +, Au Cl2 -'
_chemical_formula_sum            'C12 H26 Au2 Cl2 N2'
_chemical_formula_weight         663.18
_chemical_name_systematic
;
Bis(4-methylpiperidine-\k<i>N</i>)gold(I) dichloridoaurate(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                102.218(6)
_cell_angle_beta                 101.893(5)
_cell_angle_gamma                114.695(8)
_cell_formula_units_Z            2
_cell_length_a                   9.6998(7)
_cell_length_b                   9.7001(8)
_cell_length_c                   10.7194(5)
_cell_measurement_reflns_used    20172
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.8327
_cell_measurement_theta_min      2.4448
_cell_volume                     844.89(13)
_computing_cell_refinement
;
CrysAlisPro, Version 1.171.35.21. Rigaku OD (2020)
;
_computing_data_collection
;
CrysAlisPro, Version 1.171.35.21. Rigaku OD (2020)
;
_computing_data_reduction
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CrysAlisPro, Version 1.171.35.21. 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 0.986
_diffrn_measured_fraction_theta_max 0.986
_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  0.0804
_diffrn_reflns_av_unetI/netI     0.0355
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            54252
_diffrn_reflns_theta_full        30.000
_diffrn_reflns_theta_max         30.016
_diffrn_reflns_theta_min         2.450
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    17.647
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.38756
_exptl_absorpt_correction_type   multi-scan
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;
(CrysAlisPro; Rigaku OD, 2020)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.607
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             608
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
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_refine_diff_density_min         -2.524
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     174
_refine_ls_number_reflns         4874
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.126
_refine_ls_R_factor_all          0.0313
_refine_ls_R_factor_gt           0.0286
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0107P)^2^+9.0373P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0614
_refine_ls_wR_factor_ref         0.0635
_reflns_number_gt                4690
_reflns_number_total             4874
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_depositor_comments
'Adding full bibliography for 2023012--2023016.cif.'
_cod_original_cell_volume        844.89(11)
_cod_database_code               2023013
_cod_database_fobs_code          2023013
_shelx_estimated_absorpt_t_min   0.177
_shelx_estimated_absorpt_t_max   0.620
_shelx_hkl_checksum              43631
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