[1,1'-Bis(diphenylphosphino)ferrocene-κ^2^<i>P</i>,<i>P</i>']bis(2,3,4,5,6-pentafluorobenzenethiolato)platinum(II)
Garcés-Rodríguez, Alejandra; Morales-Morales, David; Hernández-Ortega, Simón; Acta Crystallographica Section E 63 (2007) m479–m481; doi:10.1107/S1600536806054730

data_2212396
_publ_section_title
'[1,1'-Bis(diphenylphosphino)ferrocene-\k^2^<i>P</i>,<i>P</i>']bis(2,3,4,5,6-pentafluorobenzenethiolato)platinum(II)'
_journal_coeditor_code           WM2078
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m479
_journal_page_last               m481
_journal_paper_doi               10.1107/S1600536806054730
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Pt Fe (C6 F6 S)2 (C17 H14 P)2]'
_chemical_formula_moiety         'C46 H28 F10 Fe P2 Pt S2'
_chemical_formula_sum            'C46 H28 F10 Fe P2 Pt S2'
_chemical_formula_weight         1147.68
_chemical_name_systematic
;
[1,1'-bis(diphenylphosphino)ferrocene-\k^2^P,P']bis(2,3,4,5,6-
pentafluorobenzenethiolato)platinum(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 106.8070(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   19.7466(9)
_cell_length_b                   22.0846(10)
_cell_length_c                   19.7669(9)
_cell_measurement_reflns_used    8741
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      30.88
_cell_measurement_theta_min      2.25
_cell_volume                     8252.0(7)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      291(2)
_diffrn_detector_area_resol_mean 0.84
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_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  0.0658
_diffrn_reflns_av_sigmaI/netI    0.0549
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            67222
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.42
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.998
_exptl_absorpt_correction_T_max  0.7404
_exptl_absorpt_correction_T_min  0.5019
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1998)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.848
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             4480
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.066
_refine_diff_density_min         -0.453
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1117
_refine_ls_number_reflns         14535
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0532
_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
'w=1/[\s^2^(Fo^2^)+(0.0356P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0764
_refine_ls_wR_factor_ref         0.0822
_reflns_number_gt                11545
_reflns_number_total             14535
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm2078.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2212396
_cod_database_fobs_code          2212396