μ~4~-Sulfido-bis{(μ-2-furylmethanethiolato)bis[tricarbonyliron](<i>Fe</i>—<i>Fe</i>)}
Han, Cong; Huang, Xiao-Nan; Guo, Yan-Ling; Liu, Wei; Acta Crystallographica Section E 66 (2010) m820–; doi:10.1107/S1600536810022634

data_2226553
_publ_section_title
;
 \m~4~-Sulfido-bis{(\m-2-furylmethanethiolato)bis[tricarbonyliron](<i>Fe</i>---<i>Fe</i>)}
;
_journal_coeditor_code           JH2165
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m820
_journal_paper_doi               10.1107/S1600536810022634
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Fe4 (C5 H5 O S)2 S (C O)12]'
_chemical_formula_moiety         'C22 H10 Fe4 O14 S3'
_chemical_formula_sum            'C22 H10 Fe4 O14 S3'
_chemical_formula_weight         817.91
_chemical_name_systematic
;
\m~4~-Sulfido-bis{(\m-2-
furylmethanethiolato)bis[tricarbonyliron](<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                82.89(3)
_cell_angle_beta                 75.75(3)
_cell_angle_gamma                89.68(3)
_cell_formula_units_Z            2
_cell_length_a                   9.0335(18)
_cell_length_b                   9.984(2)
_cell_length_c                   16.821(3)
_cell_measurement_reflns_used    4907
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.870
_cell_measurement_theta_min      2.056
_cell_volume                     1458.6(5)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      113(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0304
_diffrn_reflns_av_sigmaI/netI    0.0444
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10642
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.06
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.231
_exptl_absorpt_correction_T_max  0.697
_exptl_absorpt_correction_T_min  0.539
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.862
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             812
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.445
_refine_diff_density_min         -0.621
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         5099
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0371
_refine_ls_R_factor_gt           0.0308
_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^)+(0.0450P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0733
_refine_ls_wR_factor_ref         0.0779
_reflns_number_gt                4055
_reflns_number_total             5099
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            jh2165.cif
_cod_data_source_block           I
_cod_database_code               2226553
_cod_database_fobs_code          2226553