A monomeric gold(I) carbanion complex with an uncoordinated thioether: [2-(methylsulfanyl)phenyl](triphenylphosphine)gold(I)
Melgarejo, Doris Y.; Chiarella, Gina M.; Fackler, Jr, John P.; Acta Crystallographica Section C 65 (2009) m299–m301; doi:10.1107/S0108270109017831

data_2017216
_publ_section_title
;
 A monomeric gold(I) carbanion complex with an uncoordinated thioether:
 [2-(methylsulfanyl)phenyl](triphenylphosphine)gold(I)
;
_journal_coeditor_code           FA3184
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m299
_journal_page_last               m301
_journal_paper_doi               10.1107/S0108270109017831
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Au (C7 H7 S) (C18 H15 P)]'
_chemical_formula_moiety         'C25 H22 Au P S'
_chemical_formula_sum            'C25 H22 Au P S'
_chemical_formula_weight         582.42
_chemical_name_systematic
;
[2-(methylsulfanyl)phenyl](triphenylphosphine)gold(I)
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.986(4)
_cell_length_b                   15.553(9)
_cell_length_c                   20.060(12)
_cell_measurement_reflns_used    9913
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      26.63
_cell_measurement_theta_min      2.42
_cell_volume                     2180(2)
_computing_cell_refinement       'APEX2 (Bruker Nonius, 2008)'
_computing_data_collection       'APEX2 (Bruker Nonius, 2008)'
_computing_data_reduction        'APEX2 (Bruker Nonius, 2008)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1353
_diffrn_reflns_av_sigmaI/netI    0.0689
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            24159
_diffrn_reflns_theta_full        26.95
_diffrn_reflns_theta_max         26.95
_diffrn_reflns_theta_min         1.66
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.927
_exptl_absorpt_correction_T_max  0.5442
_exptl_absorpt_correction_T_min  0.3909
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2006)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.775
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1128
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.957
_refine_diff_density_min         -1.352
_refine_ls_abs_structure_details '(Flack, 1983), with how many Friedel pairs?'
_refine_ls_abs_structure_Flack   -0.003(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         4680
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0461
_refine_ls_R_factor_gt           0.0419
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0425P)^2^+4.3846P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0954
_refine_ls_wR_factor_ref         0.0985
_reflns_number_gt                4396
_reflns_number_total             4680
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fa3184.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     P2ac2ab
_cod_database_code               2017216
_cod_database_fobs_code          2017216