μ-Propane-1,3-dithiolato-κ^4^<i>S</i>,<i>S</i>':<i>S</i>,<i>S</i>'-bis[dicarbonyl(triphenylphosphane-κ<i>P</i>)iron(II)](<i>Fe</i>—<i>Fe</i>)
Yin, Bang-Shao; Li, Tian-Bao; Yang, Ming-Sheng; Acta Crystallographica Section E 67 (2011) m1502–; doi:10.1107/S1600536811040621

data_2232278
_publ_section_title
;
 \m-Propane-1,3-dithiolato-\k^4^<i>S</i>,<i>S</i>':<i>S</i>,<i>S</i>'-bis[dicarbonyl(triphenylphosphane-\k<i>P</i>)iron(II)](<i>Fe</i>---<i>Fe</i>)
;
_journal_coeditor_code           HB6432
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1502
_journal_paper_doi               10.1107/S1600536811040621
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Fe2 (C3 H6 S2) (C18 H15 P)2 (C O)4]'
_chemical_formula_sum            'C43 H36 Fe2 O4 P2 S2'
_chemical_formula_weight         854.48
_chemical_name_systematic
;
\m-Propane-1,3-dithiolato-\k^4^<i>S</i>,<i>S</i>':<i>S</i>,<i>S</i>'-
bis[dicarbonyl(triphenylphosphane-\k<i>P</i>)iron(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
_cell_angle_alpha                77.773(19)
_cell_angle_beta                 89.50(2)
_cell_angle_gamma                71.187(18)
_cell_formula_units_Z            2
_cell_length_a                   9.139(5)
_cell_length_b                   13.480(5)
_cell_length_c                   16.786(10)
_cell_measurement_reflns_used    5985
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      26.1
_cell_measurement_theta_min      1.6
_cell_volume                     1909.1(17)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku Saturn724 CCD'
_diffrn_measurement_method       '\w and \f'
_diffrn_radiation_monochromator  multilayer
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1236
_diffrn_reflns_av_sigmaI/netI    0.2135
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            15996
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.64
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.996
_exptl_absorpt_correction_T_max  0.9612
_exptl_absorpt_correction_T_min  0.9426
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku/MSC, 2005)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.486
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             880
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.350
_refine_diff_density_min         -0.663
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.972
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     478
_refine_ls_number_reflns         6709
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.972
_refine_ls_R_factor_all          0.1199
_refine_ls_R_factor_gt           0.0752
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0041P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1339
_refine_ls_wR_factor_ref         0.1457
_reflns_number_gt                2718
_reflns_number_total             6709
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            hb6432.cif
_cod_data_source_block           I
_cod_database_code               2232278
_cod_database_fobs_code          2232278