[(<i>Z</i>)-<i>N</i>-(3-Fluorophenyl)-<i>O</i>-methylthiocarbamato-κ<i>S</i>](triphenylphosphane-κ<i>P</i>)gold(I): crystal structure, Hirshfeld surface analysis and computational study
Yeo, Chien Ing; Tan, Sang Loon; Kwong, Huey Chong; Tiekink, Edward R. T.; Acta Crystallographica Section E 76 (2020) 1284–1290; doi:10.1107/S2056989020009469

data_2243494
_publ_section_title
;
 [(<i>Z</i>)-<i>N</i>-(3-Fluorophenyl)-<i>O</i>-methylthiocarbamato-\k<i>S</i>](triphenylphosphane-\k<i>P</i>)gold(I):
 crystal structure, Hirshfeld surface analysis and computational study
;
_journal_coeditor_code           HB7932
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1284
_journal_page_last               1290
_journal_paper_doi               10.1107/S2056989020009469
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac          '[Au (C8 H7 F N O S) (C18 H15 P)]'
_chemical_formula_moiety         'C26 H22 Au F N O P S'
_chemical_formula_sum            'C26 H22 Au F N O P S'
_chemical_formula_weight         643.44
_chemical_name_systematic
'[(<i>Z</i>)-<i>N</i>-(3-Fluorophenyl)-<i>O</i>-methylthiocarbamato-\k<i>S</i>](triphenylphosphane-\k<i>P</i>)gold(I)'
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 99.361(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.9311(3)
_cell_length_b                   17.2458(6)
_cell_length_c                   15.6857(5)
_cell_measurement_reflns_used    12325
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.4380
_cell_measurement_theta_min      3.9280
_cell_volume                     2383.80(14)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2013)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2013)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2013)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and DIAMOND (Brandenburg,
2006)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4041
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_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 (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0446
_diffrn_reflns_av_unetI/netI     0.0345
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            25800
_diffrn_reflns_theta_full        27.497
_diffrn_reflns_theta_max         27.497
_diffrn_reflns_theta_min         2.840
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.353
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.2516
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2013)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.793
_exptl_crystal_description       block
_exptl_crystal_F_000             1248
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.300
_refine_diff_density_max         1.171
_refine_diff_density_min         -1.223
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         5429
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0264
_refine_ls_R_factor_gt           0.0230
_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^)+(0.0190P)^2^+0.9042P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0487
_refine_ls_wR_factor_ref         0.0504
_reflns_number_gt                5017
_reflns_number_total             5429
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb7932sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2243494
_shelx_estimated_absorpt_t_min   0.252
_shelx_estimated_absorpt_t_max   0.252
_shelx_hkl_checksum              74301
_shelx_res_checksum              33257
_cod_database_fobs_code 2243494