Heptacarbonylbis(μ-propane-1,3-dithiolato)triiron(I,II)(2 <i>Fe</i>—<i>Fe</i>)
Hu, Mingqiang; Ma, Chengbing; Wen, Huimin; Cui, Honghua; Chen, Changneng; Acta Crystallographica Section E 70 (2014) m124–; doi:10.1107/S1600536814004619

data_2239262
_publ_section_title
;
 Heptacarbonylbis(\m-propane-1,3-dithiolato)triiron(I,II)(2
 <i>Fe</i>---<i>Fe</i>)
;
_journal_coeditor_code           WM5007
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m124
_journal_paper_doi               10.1107/S1600536814004619
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '[Fe3 (C3 H6 S2)2 (C O)7]'
_chemical_formula_moiety         'C13 H12 Fe3 O7 S4'
_chemical_formula_sum            'C13 H12 Fe3 O7 S4'
_chemical_formula_weight         576.02
_chemical_name_systematic
;
Heptacarbonylbis(\m-propane-1,3-\
dithiolato)triiron(I,II)(2 <i>Fe</i>---<i>Fe</i>)
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   10.251(3)
_cell_length_b                   12.838(4)
_cell_length_c                   30.915(9)
_cell_measurement_reflns_used    13590
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.439
_cell_measurement_theta_min      2.062
_cell_volume                     4068(2)
_computing_cell_refinement       'CrystalClear (Rigaku, 2007)'
_computing_data_collection       'CrystalClear (Rigaku, 2007)'
_computing_data_reduction        'CrystalClear (Rigaku, 2007)'
_computing_molecular_graphics
'SHELXTL (Sheldrick, 2008) and Mercury (Macrae <i>et al.</i>, 2006)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Rigaku Saturn724+ CCD'
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.710747
_diffrn_reflns_av_R_equivalents  0.0709
_diffrn_reflns_av_sigmaI/netI    0.0853
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            35336
_diffrn_reflns_theta_full        27.43
_diffrn_reflns_theta_max         27.43
_diffrn_reflns_theta_min         2.54
_exptl_absorpt_coefficient_mu    2.553
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5923
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>CrystalClear</i>; Rigaku, 2007)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.881
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2304
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.427
_refine_diff_density_min         -0.563
_refine_ls_abs_structure_details 'Flack (1983), 4075 Friedel pairs'
_refine_ls_abs_structure_Flack   0.016(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.860
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     488
_refine_ls_number_reflns         9231
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.860
_refine_ls_R_factor_all          0.0577
_refine_ls_R_factor_gt           0.0430
_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^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0511
_refine_ls_wR_factor_ref         0.0560
_reflns_number_gt                8082
_reflns_number_total             9231
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            wm5007sup1.cf
_cod_data_source_block           I
_cod_database_code               2239262
_cod_database_fobs_code          2239262