[1,2-Bis(diphenylphosphanyl)ethane-2κ^2^<i>P</i>,<i>P</i>']tetracarbonyl-1κ^3^<i>C</i>,2κ<i>C</i>-(μ-2-cyclopentyl-2-azapropane-1,3-dithiolato-1:2κ^4^<i>S</i>,<i>S</i>':<i>S</i>,<i>S</i>')diiron(II)(<i>Fe</i>—<i>Fe</i>)
Si, Youtao; Chen, Hui; Chen, ChangNeng; Acta Crystallographica Section E 67 (2011) m1500–m1501; doi:10.1107/S1600536811040347

data_2232492
_publ_section_title
;
 [1,2-Bis(diphenylphosphanyl)ethane-2\k^2^<i>P</i>,<i>P</i>']tetracarbonyl-1\k^3^<i>C</i>,2\k<i>C</i>-(\m-2-cyclopentyl-2-azapropane-1,3-dithiolato-1:2\k^4^<i>S</i>,<i>S</i>':<i>S</i>,<i>S</i>')diiron(II)(<i>Fe</i>---<i>Fe</i>)
;
_journal_coeditor_code           WM2535
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1500
_journal_page_last               m1501
_journal_paper_doi               10.1107/S1600536811040347
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Fe2 (C7 H13 N S2) (C26 H24 P2) (C O)4]'
_chemical_formula_moiety         'C37 H37 Fe2 N O4 P2 S2'
_chemical_formula_sum            'C37 H37 Fe2 N O4 P2 S2'
_chemical_formula_weight         797.44
_chemical_name_systematic
;
[1,2-Bis(diphenylphosphanyl)ethane-2\k^2^<i>P</i>,<i>P</i>']tetracarbonyl-
1\k^3^<i>C</i>,2\k<i>C</i>-(\m-3-cyclopentyl-2-azapropane-1,3-dithiolato-
1:2\k^4^<i>S</i>,<i>S</i>':<i>S</i>,<i>S</i>')diiron(II)(<i>Fe</i>---<i>Fe</i>)
;
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                84.66(3)
_cell_angle_beta                 78.19(3)
_cell_angle_gamma                76.33(3)
_cell_formula_units_Z            2
_cell_length_a                   11.763(10)
_cell_length_b                   12.402(12)
_cell_length_c                   13.284(13)
_cell_measurement_reflns_used    3975
_cell_measurement_temperature    294.1500
_cell_measurement_theta_max      27.231
_cell_measurement_theta_min      2.743
_cell_volume                     1841(3)
_computing_cell_refinement       'CrystalClear (Rigaku, 2005)'
_computing_data_collection       'CrystalClear (Rigaku, 2005)'
_computing_data_reduction        'CrystalClear (Rigaku, 2005)'
_computing_molecular_graphics    'WinGX (Farrugia, 1999)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      294
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur'
_diffrn_measurement_method       '\w and \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  0.0458
_diffrn_reflns_av_sigmaI/netI    0.0888
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13988
_diffrn_reflns_theta_full        27.23
_diffrn_reflns_theta_max         27.23
_diffrn_reflns_theta_min         2.16
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.028
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8399
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>CrystalClear</i>; Rigaku, 2005)'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.438
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             824
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.726
_refine_diff_density_min         -0.656
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         8058
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.1250
_refine_ls_R_factor_gt           0.0694
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0941P)^2^+0.4758P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1658
_refine_ls_wR_factor_ref         0.2086
_reflns_number_gt                4461
_reflns_number_total             8063
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            wm2535.cif
_cod_data_source_block           I
_cod_database_code               2232492
_cod_database_fobs_code          2232492