Chlorido[tris(3-fluorophenyl)phosphine]gold(I)
bin Shawkataly, Omar; Tariq, Abu; Ghani, Syed Sauban; Yeap, Chin Sing; Fun, Hoong-Kun; Acta Crystallographica Section E 66 (2010) m1217–m1218; doi:10.1107/S1600536810034896

data_2227417
_publ_section_title
;
 Chlorido[tris(3-fluorophenyl)phosphine]gold(I)
;
_journal_coeditor_code           FJ2329
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1217
_journal_page_last               m1218
_journal_paper_doi               10.1107/S1600536810034896
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Au Cl (C18 H12 F3 P)]'
_chemical_formula_moiety         'C18 H12 Au Cl F3 P'
_chemical_formula_sum            'C18 H12 Au Cl F3 P'
_chemical_formula_weight         548.66
_chemical_name_systematic
;
Chlorido[tris(3-fluorophenyl)phosphine]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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.4028(8)
_cell_length_b                   12.3281(11)
_cell_length_c                   13.2214(10)
_cell_measurement_reflns_used    7065
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      34.81
_cell_measurement_theta_min      2.99
_cell_volume                     1695.6(2)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker APEXII DUO CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0314
_diffrn_reflns_av_sigmaI/netI    0.0539
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            14491
_diffrn_reflns_theta_full        32.50
_diffrn_reflns_theta_max         32.50
_diffrn_reflns_theta_min         2.26
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    8.954
_exptl_absorpt_correction_T_max  0.5201
_exptl_absorpt_correction_T_min  0.0935
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.149
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1032
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.254
_refine_diff_density_min         -0.871
_refine_ls_abs_structure_details 'Flack (1983), 2522 Friedel pairs'
_refine_ls_abs_structure_Flack   0.010(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     237
_refine_ls_number_reflns         5912
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0310
_refine_ls_R_factor_gt           0.0253
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0362P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0679
_refine_ls_wR_factor_ref         0.0839
_reflns_number_gt                5263
_reflns_number_total             5912
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fj2329.cif
_cod_data_source_block           I
_cod_database_code               2227417
_cod_database_fobs_code          2227417