Tris(pentafluorophenyl)[2-(diphenylphosphino)thiophenol-κ<i>P</i>]gold(III) dichloromethane solvate
Jones, Peter G.; Terroba, Raquel; Fernández, Eduardo; Laguna, Mariano; Acta Crystallographica Section E 58 (2002) m90–m92; doi:10.1107/S1600536802002404

data_2200837
_publ_section_title
;
 Tris(pentafluorophenyl)[2-(diphenylphosphino)thiophenol-\k<i>P</i>]gold(III)
 dichloromethane solvate
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m90
_journal_page_last               m92
_journal_paper_doi               10.1107/S1600536802002404
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          '[Au (C6 F5)3 (C18 H15 P1 S1)], C H2 Cl2'
_chemical_formula_moiety         'C36 H15 Au F15 P S , C H2 Cl2'
_chemical_formula_sum            'C37 H17 Au Cl2 F15 P S'
_chemical_formula_weight         1077.40
_chemical_name_systematic
;
 Tris(pentafluorophenyl)-(2-diphenylphosphinethiophenyl)-
 gold(III) Dichloromethane Solvate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     Patterson
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                100.64(3)
_cell_angle_beta                 94.41(3)
_cell_angle_gamma                106.84(3)
_cell_formula_units_Z            2
_cell_length_a                   10.057(4)
_cell_length_b                   12.888(5)
_cell_length_c                   15.236(7)
_cell_measurement_reflns_used    52
_cell_measurement_temperature    143(2)
_cell_measurement_theta_max      11.5
_cell_measurement_theta_min      10
_cell_volume                     1839.7(14)
_computing_cell_refinement       DIF4
_computing_data_collection       'DIF4 (Stoe & Cie, 1992)'
_computing_data_reduction        'REDU4(Stoe & Cie, 1992)'
_computing_molecular_graphics    'XP (Siemens, 1994)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      143(2)
_diffrn_measured_fraction_theta_full .997
_diffrn_measured_fraction_theta_max .997
_diffrn_measurement_device_type  'Stoe STADI-4'
_diffrn_measurement_method       \w/\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0287
_diffrn_reflns_av_sigmaI/netI    .0436
_diffrn_reflns_limit_h_max       2
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            8252
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         3.11
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.349
_exptl_absorpt_correction_T_max  .960
_exptl_absorpt_correction_T_min  .527
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(XEMP; Siemens, 1994)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.945
_exptl_crystal_density_meas      ?
_exptl_crystal_description       tablet
_exptl_crystal_F_000             1036
_exptl_crystal_size_max          .4
_exptl_crystal_size_mid          .4
_exptl_crystal_size_min          .12
_refine_diff_density_max         .867
_refine_diff_density_min         -.696
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     525
_refine_ls_number_reflns         6462
_refine_ls_number_restraints     539
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          .0371
_refine_ls_R_factor_gt           .0316
_refine_ls_shift/su_max          .022
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0287P)^2^+2.7433P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          .0692
_refine_ls_wR_factor_ref         .0722
_reflns_number_gt                5909
_reflns_number_total             6462
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt6109.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (8 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (8
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (12 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        1839.7(13)
_cod_database_code               2200837
_cod_database_fobs_code          2200837