Crystal structure of chlorido[diphenyl(thiophen-2-yl)phosphine-κ<i>P</i>]gold(I)
Neils, Thomas; LaDuca, Andrew; Bender, John E.; Staples, Richard J.; Biros, Shannon M.; Acta Crystallographica Section E 78 (2022) –; doi:10.1107/S2056989022009227

data_2244181
_publ_section_title
;
 Crystal structure of
 chlorido[diphenyl(thiophen-2-yl)phosphine-\k<i>P</i>]gold(I)
;
_journal_coeditor_code           ZL5036
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2056989022009227
_journal_volume                  78
_journal_year                    2022
_chemical_absolute_configuration ad
_chemical_formula_iupac          '[Au Cl (C16 H13 P S)]'
_chemical_formula_moiety         'C16 H13 Au Cl P S'
_chemical_formula_sum            'C16 H13 Au Cl P S'
_chemical_formula_weight         500.71
_chemical_name_systematic
;
chlorido[diphenyl(thiophen-2-yl)phosphine-\k<i>P</i>]gold(I)
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.0322(13)
_cell_length_b                   12.0784(15)
_cell_length_c                   12.9412(16)
_cell_measurement_reflns_used    8845
_cell_measurement_temperature    173.15
_cell_measurement_theta_max      26.02
_cell_measurement_theta_min      2.31
_cell_volume                     1568.1(3)
_computing_cell_refinement
;
SAINT (Bruker, 2013)
;
_computing_data_collection
;
APEX2 (Bruker, 2013)
;
_computing_data_reduction
;
SAINT (Bruker, 2013)
;
_computing_molecular_graphics
;
<i>CrystalMaker</i> (Palmer, 2007)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009; Bourhis <i>et al.</i>,
2015)
;
_computing_structure_refinement
;
<i>SHELXL2019/2</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2018/2</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      173.15
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0367
_diffrn_reflns_av_unetI/netI     0.0382
_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            13335
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.028
_diffrn_reflns_theta_min         2.307
_diffrn_source_current           40.0
_diffrn_source_power             2.0
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    9.773
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.4736
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>,  2015)
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    2.121
_exptl_crystal_description       block
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.244
_exptl_crystal_size_mid          0.164
_exptl_crystal_size_min          0.114
_refine_diff_density_max         1.017
_refine_diff_density_min         -0.528
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 1149 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons <i>et al.</i>, 2013)
;
_refine_ls_abs_structure_Flack   -0.002(6)
_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     341
_refine_ls_number_reflns         3075
_refine_ls_number_restraints     837
_refine_ls_restrained_S_all      0.983
_refine_ls_R_factor_all          0.0281
_refine_ls_R_factor_gt           0.0254
_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^)+(0.0234P)^2^+0.2535P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0573
_refine_ls_wR_factor_ref         0.0587
_reflns_number_gt                2854
_reflns_number_total             3075
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            zl5036sup1.cif
_cod_data_source_block           I
_cod_database_code               2244181
_shelx_estimated_absorpt_t_min   0.199
_shelx_estimated_absorpt_t_max   0.402
_shelx_hkl_checksum              53035
_shelx_res_checksum              98701
_cod_database_fobs_code 2244181