μ~4~-Orthothiocarbonato-tetrakis[tricarbonyliron(I)](2 <i>Fe</i>—<i>Fe</i>)
Shi, Yao-Cheng; Cheng, Huan-Ren; Yuan, Li-Min; Li, Qian-Kun; Acta Crystallographica Section E 67 (2011) m1534–; doi:10.1107/S1600536811041936

data_2232405
_publ_section_title
;
 \m~4~-Orthothiocarbonato-tetrakis[tricarbonyliron(I)](2
 <i>Fe</i>---<i>Fe</i>)
;
_journal_coeditor_code           NG5239
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1534
_journal_paper_doi               10.1107/S1600536811041936
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Fe4 (C S4) (C O)12]'
_chemical_formula_moiety         'C13 Fe4 O12 S4'
_chemical_formula_sum            'C13 Fe4 O12 S4'
_chemical_formula_weight         699.81
_chemical_name_systematic
;
\m~4~-Orthothiocarbonato-tetrakis[tricarbonyliron(I)](2 <i>Fe</i>---<i>Fe</i>)
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                101.8859(12)
_cell_angle_beta                 92.4964(12)
_cell_angle_gamma                110.0857(12)
_cell_formula_units_Z            2
_cell_length_a                   9.0875(9)
_cell_length_b                   10.9002(11)
_cell_length_c                   12.6448(13)
_cell_measurement_reflns_used    4237
_cell_measurement_temperature    296
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      1.66
_cell_volume                     1142.2(2)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2003)'
_computing_molecular_graphics
'PLATON (Spek, 2009) and WinGX (Farrugia, 1999)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla <i>et al.</i>, 2005)'
_diffrn_ambient_temperature      296
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_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  0.0247
_diffrn_reflns_av_sigmaI/netI    0.0360
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10006
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         1.66
_exptl_absorpt_coefficient_mu    2.911
_exptl_absorpt_correction_T_max  0.721
_exptl_absorpt_correction_T_min  0.658
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    2.035
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             684
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.353
_refine_diff_density_min         -0.274
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         5128
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0352
_refine_ls_R_factor_gt           0.0263
_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^)+(0.0332P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0649
_refine_ls_wR_factor_ref         0.0704
_reflns_number_gt                4237
_reflns_number_total             5128
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ng5239.cif
_cod_data_source_block           I
_cod_database_code               2232405
_cod_database_fobs_code          2232405