Pentacarbonyl-1κ^2^<i>C</i>,2κ^3^<i>C</i>-[(diphenylphosphoryl)diphenylphosphane-1κ<i>P</i>]-μ-ethane-1,2-dithiolato-1:2κ^4^<i>S</i>,<i>S</i>':<i>S</i>,<i>S</i>'-diiron(I)(<i>Fe{—</i>Fe})
Liu, Xu-Feng; Yu, Xiao-Yong; Acta Crystallographica Section E 67 (2011) m1552–; doi:10.1107/S1600536811042139

data_2232287
_publ_section_title
;
 Pentacarbonyl-1\k^2^<i>C</i>,2\k^3^<i>C</i>-[(diphenylphosphoryl)diphenylphosphane-1\k<i>P</i>]-\m-ethane-1,2-dithiolato-1:2\k^4^<i>S</i>,<i>S</i>':<i>S</i>,<i>S</i>'-diiron(I)(<i>Fe{---</i>Fe})
;
_journal_coeditor_code           HB6442
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1552
_journal_paper_doi               10.1107/S1600536811042139
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Fe2 (C2 H4 S2) (C24 H20 O P2) (C O)5]'
_chemical_formula_moiety         'C31 H24 Fe2 O6 P2 S2'
_chemical_formula_sum            'C31 H24 Fe2 O6 P2 S2'
_chemical_formula_weight         730.26
_chemical_name_systematic
;
Pentacarbonyl-1\k^2^<i>C</i>,2\k^3^<i>C</i>-
[(diphenylphosphoryl)diphenylphosphane-1\k<i>P</i>]-\m-ethane-1,2-dithiolato-
1:2\k^4^<i>S</i>,<i>S</i>':<i>S</i>,<i>S</i>'-diiron(I)(<i>Fe</i>---<i>Fe</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
_cell_angle_alpha                90.00
_cell_angle_beta                 98.357(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.865(4)
_cell_length_b                   15.398(4)
_cell_length_c                   14.459(5)
_cell_measurement_reflns_used    11006
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.9
_cell_measurement_theta_min      1.4
_cell_volume                     3054.1(16)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC, 2005)'
_computing_data_collection       'CrystalClear (Rigaku/MSC, 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure (Rigaku/MSC, 2005)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 14.22
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku Saturn724 CCD'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  multilayer
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0390
_diffrn_reflns_av_sigmaI/netI    0.0404
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            31351
_diffrn_reflns_theta_full        27.89
_diffrn_reflns_theta_max         27.89
_diffrn_reflns_theta_min         1.90
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.235
_exptl_absorpt_correction_T_max  0.8864
_exptl_absorpt_correction_T_min  0.7903
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku/MSC, 2005)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.588
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1488
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.363
_refine_diff_density_min         -0.359
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         7281
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0314
_refine_ls_R_factor_gt           0.0255
_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^)+(0.0240P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0569
_refine_ls_wR_factor_ref         0.0585
_reflns_number_gt                6102
_reflns_number_total             7281
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb6442.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2232287
_cod_database_fobs_code          2232287