Octacarbonyl(5-methoxy-2,3-dihydro-1<i>H</i>-benzimidazol-2-yl)di-μ~3~-sulfido-diiron(I)iron(II)(2 <i>Fe</i>—<i>Fe</i>)
Tingting Zhang; Mei Wang; Ping Li; Licheng Sun; Acta Crystallographica Section E 64 (2008) m217–m217; doi:10.1107/S160053680706415X

data_2217130
_publ_section_title
;Octacarbonyl(5-methoxy-2,3-dihydro-1<i>H</i>-benzimidazol-2-yl)di-\m~3~-sulfido-diiron(I)iron(II)(2
 <i>Fe</i>---<i>Fe</i>)
;
_journal_coeditor_code           HY2102
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m217
_journal_page_last               m217
_journal_paper_doi               10.1107/S160053680706415X
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Fe3 (C8 H8 N2 O) S2 (C O)8]'
_chemical_formula_moiety         'C16 H8 Fe3 N2 O9 S2'
_chemical_formula_sum            'C16 H8 Fe3 N2 O9 S2'
_chemical_formula_weight         603.91
_chemical_name_systematic
;
Octacarbonyl(5-methoxy-2,3-dihydro-1<i>H</i>-benzimidazol-2-yl)di-\m~3~-
sulfido-diiron(I)iron(II)(2 Fe---Fe)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                112.332(3)
_cell_angle_beta                 108.728(3)
_cell_angle_gamma                96.229(3)
_cell_formula_units_Z            2
_cell_length_a                   9.0068(4)
_cell_length_b                   11.4504(5)
_cell_length_c                   12.5976(6)
_cell_measurement_reflns_used    3399
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      29.34
_cell_measurement_theta_min      3.62
_cell_volume                     1098.03(10)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT-Plus
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker SMART APEXII 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  0.0191
_diffrn_reflns_av_sigmaI/netI    0.0272
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8226
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.56
_exptl_absorpt_coefficient_mu    2.196
_exptl_absorpt_correction_T_max  0.8103
_exptl_absorpt_correction_T_min  0.6098
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1997)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.827
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.279
_refine_diff_density_min         -0.302
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         4253
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0350
_refine_ls_R_factor_gt           0.0275
_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^)+(0.0345P)^2^+0.1529P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0663
_refine_ls_wR_factor_ref         0.0700
_reflns_number_gt                3584
_reflns_number_total             4253
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            hy2102.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1098.00(10)
_cod_database_code               2217130
_cod_database_fobs_code          2217130