Crystal structure of [2-carboxybenzene-1-thiolato-S]-(triethylphosphane-P)-gold(I), C13H20AuO2PS
Yeo, Chien Ing; Tiekink, Edward R.T.; Zeitschrift für Kristallographie - New Crystal Structures 235 (2020) 1355–1358; doi:10.1515/ncrs-2020-0314

data_8105465
_publ_section_title
;
 Crystal structure of
 [2-carboxybenzene-1-thiolato-S]-(triethylphosphane-P)-gold(I),
 C13H20AuO2PS
;
_journal_issue                   6
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              1355
_journal_page_last               1358
_journal_paper_doi               10.1515/ncrs-2020-0314
_journal_volume                  235
_journal_year                    2020
_chemical_formula_moiety         'C13 H20 Au O2 P S'
_chemical_formula_sum            'C13 H20 Au O2 P S'
_chemical_formula_weight         468.29
_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                89.087(2)
_cell_angle_beta                 87.065(2)
_cell_angle_gamma                84.797(2)
_cell_formula_units_Z            4
_cell_length_a                   7.7509(2)
_cell_length_b                   12.7840(3)
_cell_length_c                   15.8689(4)
_cell_measurement_reflns_used    26507
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      76.0730
_cell_measurement_theta_min      3.4340
_cell_volume                     1563.78(7)
_computing_cell_refinement       'CrysAlis PRO [1]'
_computing_data_collection       'CrysAlis PRO [1]'
_computing_data_reduction        'CrysAlis PRO [1]'
_computing_molecular_graphics    'ORTEP-3 for Windows [4]'
_computing_publication_material  'SHELXL-2018/3 [3]'
_computing_structure_refinement  'SHELXL-2018/3 [3]'
_computing_structure_solution    'SHELXS97 [2]'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4041
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type
'Agilent Technologies SuperNova Dual diffractometer with Atlas detector'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_monochromator  Mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0260
_diffrn_reflns_av_unetI/netI     0.0147
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            33726
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.072
_diffrn_reflns_theta_max         67.072
_diffrn_reflns_theta_min         2.788
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    19.834
_exptl_absorpt_correction_T_max  0.446
_exptl_absorpt_correction_T_min  0.172
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   'CrysAlis PRO [1]'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.989
_exptl_crystal_description       prism
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.124
_exptl_crystal_size_mid          0.115
_exptl_crystal_size_min          0.098
_refine_diff_density_max         2.097
_refine_diff_density_min         -1.180
_refine_diff_density_rms         0.151
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.152
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     337
_refine_ls_number_reflns         5582
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.152
_refine_ls_R_factor_all          0.0284
_refine_ls_R_factor_gt           0.0282
_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^)+(0.0278P)^2^+16.5450P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0794
_refine_ls_wR_factor_ref         0.0795
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5541
_reflns_number_total             5582
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_ncrs-2020-0314_suppl.cif
_cod_data_source_block           shelx
_cod_database_code               8105465
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.192
_shelx_estimated_absorpt_t_max   0.247