A triclinic polymorph of bis(μ~2~-ethanethiolato)-1:2κ^2^<i>S</i>:<i>S</i>;3:4κ^2^<i>S</i>:<i>S</i>-(μ~4~-disulfido-1:2:3:4κ^4^<i>S</i>:<i>S</i>:<i>S</i>':<i>S</i>')tetrakis[tricarbonyliron(II)](2 <i>Fe</i>—<i>Fe</i>)
Si, Youtao; Chen, Hui; Chen, Chang Neng; Acta Crystallographica Section E 67 (2011) m752–m753; doi:10.1107/S1600536811017405

data_2230518
_publ_section_title
;
 A triclinic polymorph of
 bis(\m~2~-ethanethiolato)-1:2\k^2^<i>S</i>:<i>S</i>;3:4\k^2^<i>S</i>:<i>S</i>-(\m~4~-disulfido-1:2:3:4\k^4^<i>S</i>:<i>S</i>:<i>S</i>':<i>S</i>')tetrakis[tricarbonyliron(II)](2
 <i>Fe</i>---<i>Fe</i>)
;
_journal_coeditor_code           WM2485
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m752
_journal_page_last               m753
_journal_paper_doi               10.1107/S1600536811017405
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Fe4 (C2 H5 S)2 (S2) (C O)12]'
_chemical_formula_moiety         'C16 H10 Fe4 O12 S4'
_chemical_formula_sum            'C16 H10 Fe4 O12 S4'
_chemical_formula_weight         745.88
_chemical_name_systematic
'bis(\m~2~-ethanethiolato)-1:2\k^2^<i>S</i>:<i>S</i>;3:4\k^2^<i>S</i>:<i>S</i>-(\m~4~-disulfido-1:2:3:4\k^4^<i>S</i>:<i>S</i>:<i>S</i>':<i>S</i>')tetrakis[tricarbonyliron(II)](2 <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                87.57(2)
_cell_angle_beta                 70.082(17)
_cell_angle_gamma                66.103(17)
_cell_formula_units_Z            1
_cell_length_a                   8.365(4)
_cell_length_b                   9.296(5)
_cell_length_c                   10.209(5)
_cell_measurement_reflns_used    1200
_cell_measurement_temperature    293.1500
_cell_measurement_theta_max      27.4835
_cell_measurement_theta_min      2.1347
_cell_volume                     678.2(6)
_computing_cell_refinement       'CrystalClear (Rigaku, 2002)'
_computing_data_collection       'CrystalClear (Rigaku, 2002)'
_computing_data_reduction        'CrystalClear (Rigaku, 2002)'
_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      293.1500
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type
;
Rigaku Mercury70 CCD
;
_diffrn_measurement_method       CCD_Profile_fitting
_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  0.0363
_diffrn_reflns_av_sigmaI/netI    0.0703
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5323
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         2.41
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.458
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7714
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2002)'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.826
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             370
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.391
_refine_diff_density_min         -0.419
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         3060
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.994
_refine_ls_R_factor_all          0.0892
_refine_ls_R_factor_gt           0.0475
_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^)+(0.0419P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0845
_refine_ls_wR_factor_ref         0.1003
_reflns_number_gt                1939
_reflns_number_total             3060
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            wm2485.cif
_cod_data_source_block           I
_cod_database_code               2230518
_cod_database_fobs_code          2230518