<i>cis</i>-Bis[diphenyl(phenylsulfanylmethyl)diphenylphosphine-κ<i>P</i>]bis(pentafluorophenyl)gold(III) perchlorate chloroform solvate
Jones, Peter G.; Fernández, Eduardo J.; López-de-Luzuriaga, José M.; Monge, Miguel; Laguna, Antonio; Acta Crystallographica Section E 62 (2006) m1997–m1999; doi:10.1107/S1600536806028856

data_2209962
_publ_section_title
;<i>cis</i>-Bis[diphenyl(phenylsulfanylmethyl)diphenylphosphine-\k<i>P</i>]bis(pentafluorophenyl)gold(III)
 perchlorate chloroform solvate
;
_journal_coeditor_code           NG2055
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1997
_journal_page_last               m1999
_journal_paper_doi               10.1107/S1600536806028856
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Au (C6 F5)2 (C19 H17 P S)2] Cl O4, C H Cl3'
_chemical_formula_moiety         'C50 H34 Au F10 P2 S2 +, Cl O4 -, C H Cl3'
_chemical_formula_sum            'C51 H35 Au Cl4 F10 O4 P2 S2'
_chemical_formula_weight         1366.62
_chemical_name_systematic
;
<i>cis</i>-Bis[diphenyl(phenylsulfanylmethyl)diphenylphosphine-
\kP]bis(pentafluorophenyl)gold(III) perchlorate chloroform solvate
;
_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     Patterson
_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                   11.290(2)
_cell_length_b                   13.795(2)
_cell_length_c                   34.421(4)
_cell_measurement_reflns_used    75
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      4.5
_cell_volume                     5360.9(14)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Fait, 1991)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    'XP (Siemens, 1994)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Siemens P4'
_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
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_diffrn_reflns_limit_h_min       0
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_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            17522
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         3.18
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 297
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.160
_exptl_absorpt_correction_T_max  0.834
_exptl_absorpt_correction_T_min  0.739
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(XEMP; Siemens, 1994)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.693
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2688
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.35
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_refine_diff_density_max         1.100
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_refine_ls_abs_structure_details 'Flack (1983), 5100 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.019(4)
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     662
_refine_ls_number_reflns         11909
_refine_ls_number_restraints     562
_refine_ls_restrained_S_all      0.901
_refine_ls_R_factor_all          0.0559
_refine_ls_R_factor_gt           0.0373
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0289P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0657
_refine_ls_wR_factor_ref         0.0692
_reflns_number_gt                9376
_reflns_number_total             11909
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ng2055.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_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 (20 times).

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

The following automatic conversions were performed:

'_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 (20 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        5361.1(14)
_cod_database_code               2209962
_cod_database_fobs_code          2209962