Crystal structure of (tricyclohexylphosphane-κP)-[(Z)-N-(3-fluorophenyl)-O-methylthiocarbamato-k1 S]gold(I), C26H40AuFNOPS
Yeo, Chien Ing; Tan, Yee Seng; Tiekink, Edward R. T.; Zeitschrift für Kristallographie - New Crystal Structures 236 (2021) 157–161; doi:10.1515/ncrs-2020-0399

data_8104909
_publ_section_title
;
 Crystal structure of
 (tricyclohexylphosphane-\kP)-[(Z)-N-(3-fluorophenyl)-O-methylthiocarbamato-k1
 S]gold(I), C26H40AuFNOPS
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              157
_journal_page_last               161
_journal_paper_doi               10.1515/ncrs-2020-0399
_journal_volume                  236
_journal_year                    2021
_chemical_formula_moiety         'C26 H40 Au F N O P S'
_chemical_formula_sum            'C26 H40 Au F N O P S'
_chemical_formula_weight         661.58
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                78.7411(8)
_cell_angle_beta                 73.5635(8)
_cell_angle_gamma                76.6096(1)
_cell_formula_units_Z            2
_cell_length_a                   9.62498(7)
_cell_length_b                   11.78239(10)
_cell_length_c                   12.74349(13)
_cell_measurement_reflns_used    54362
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      76.3380
_cell_measurement_theta_min      3.8670
_cell_volume                     1335.34(2)
_computing_cell_refinement       'CrysAlisPro [1]'
_computing_data_collection       'CrysAlisPro [1]'
_computing_data_reduction        'CrysAlisPro [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    'SHELXT 2014/5 [2]'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2558
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, AtlasS2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0299
_diffrn_reflns_av_unetI/netI     0.0180
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            66451
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.300
_diffrn_reflns_theta_min         3.652
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    11.845
_exptl_absorpt_correction_T_max  0.771
_exptl_absorpt_correction_T_min  0.256
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   'CrysAlisPro [1]'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.645
_exptl_crystal_description       block
_exptl_crystal_F_000             660
_exptl_crystal_size_max          0.144
_exptl_crystal_size_mid          0.082
_exptl_crystal_size_min          0.062
_refine_diff_density_max         0.678
_refine_diff_density_min         -0.942
_refine_diff_density_rms         0.071
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.109(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     638
_refine_ls_number_reflns         10653
_refine_ls_number_restraints     51
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0226
_refine_ls_R_factor_gt           0.0224
_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^)+(0.0315P)^2^+1.7754P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0554
_refine_ls_wR_factor_ref         0.0557
_reflns_Friedel_coverage         0.931
_reflns_Friedel_fraction_full    0.954
_reflns_Friedel_fraction_max     0.930
_reflns_number_gt                10567
_reflns_number_total             10653
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_j_ncrs-2020-0399_suppl.cif
_cod_data_source_block           shelx
_cod_database_code               8104909
_shelx_estimated_absorpt_t_min   0.361
_shelx_estimated_absorpt_t_max   0.815