[μ-Bis(diphenylphosphanyl)methane]tricarbonyl(μ-<i>p</i>-toluenesulfonylmethyl isocyanato)(triphenylphosphane)ironplatinum(<i>Fe</i>—<i>Pt</i>)
Jourdain, Isabelle; Knorr, Michael; Koller, Stephan G.; Strohmann, Carsten; Acta Crystallographica Section E 68 (2012) m331–m332; doi:10.1107/S1600536812004023

data_2233785
_publ_section_title
;
 [\m-Bis(diphenylphosphanyl)methane]tricarbonyl(\m-<i>p</i>-toluenesulfonylmethyl
 isocyanato)(triphenylphosphane)ironplatinum(<i>Fe</i>---<i>Pt</i>)
;
_journal_coeditor_code           FI2121
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m331
_journal_page_last               m332
_journal_paper_doi               10.1107/S1600536812004023
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac
'[Fe Pt (C9 H9 N O2 S) (C18 H15 P) (C25 H22 P2) (C O)3]'
_chemical_formula_moiety         'C55 H46 Fe N O5 P3 Pt S'
_chemical_formula_sum            'C55 H46 Fe N O5 P3 Pt S'
_chemical_formula_weight         1176.84
_chemical_name_systematic
;
[\m-Bis(diphenylphosphanyl)methane]tricarbonyl(\m-<i>p</i>-
toluenesulfonylmethyl
isocyanato)(triphenylphosphane)ironplatinum(<i>Fe</i>---<i>Pt</i>)
;
_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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.50(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.360(4)
_cell_length_b                   18.855(6)
_cell_length_c                   17.919(5)
_cell_measurement_reflns_used    47431
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      2.16
_cell_volume                     4821(2)
_computing_cell_refinement       'CELL in IPDS (Stoe & Cie, 1999)'
_computing_data_collection       'EXPOSE in IPDS (Stoe & Cie, 1999)'
_computing_data_reduction        'INTEGRATE in IPDS (Stoe & Cie, 1999)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1999)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       \f
_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  0.0519
_diffrn_reflns_av_sigmaI/netI    0.0443
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            38854
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.16
_exptl_absorpt_coefficient_mu    3.394
_exptl_absorpt_correction_T_max  0.5501
_exptl_absorpt_correction_T_min  0.3438
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(FACEIT in IPDS; Stoe & Cie, 1999)'
_exptl_crystal_colour            yellow-orange
_exptl_crystal_density_diffrn    1.622
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2352
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.260
_refine_diff_density_min         -1.365
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     605
_refine_ls_number_reflns         9346
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0521
_refine_ls_R_factor_gt           0.0385
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0547P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0862
_refine_ls_wR_factor_ref         0.0902
_reflns_number_gt                7344
_reflns_number_total             9346
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fi2121.cif
_cod_data_source_block           I
_cod_original_cell_volume        4820(2)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2233785
_cod_database_fobs_code          2233785