Pentacarbonyl-1κ^2^<i>C</i>,2κ^3^<i>C</i>-(4-iodophenyl isocyanide-1κ<i>C</i>)(μ-propane-1,3-dithiolato-1:2κ^4^<i>S</i>,<i>S</i>':<i>S</i>,<i>S</i>')iron(I)(<i>Fe</i>—<i>Fe</i>)
Zhu, Jinli; Tang, Yanfeng; Jiang, Guo -Min; Wang, Miao; Hua, Ping; Acta Crystallographica Section E 67 (2011) m1753–m1754; doi:10.1107/S1600536811047088

data_2233040
_publ_section_title
;
 Pentacarbonyl-1\k^2^<i>C</i>,2\k^3^<i>C</i>-(4-iodophenyl
 isocyanide-1\k<i>C</i>)(\m-propane-1,3-dithiolato-1:2\k^4^<i>S</i>,<i>S</i>':<i>S</i>,<i>S</i>')iron(I)(<i>Fe</i>---<i>Fe</i>)
;
_journal_coeditor_code           ZJ2032
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1753
_journal_page_last               m1754
_journal_paper_doi               10.1107/S1600536811047088
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Fe2 (C7 H4 I N) (C3 H6 S2) (C O)5]'
_chemical_formula_moiety         'C15 H10 Fe2 I N O5 S2'
_chemical_formula_sum            'C15 H10 Fe2 I N O5 S2'
_chemical_formula_weight         586.96
_chemical_name_systematic
;
Pentacarbonyl-1\k^2^<i>C</i>,2\k^3^<i>C</i>-(4-iodophenyl
isocyanide-1\k<i>C</i>)(\m-propane-1,3-dithiolato-1:2\k^4^<i>S</i>,<i>S</i>':
<i>S</i>,<i>S</i>')iron(I)(<i>Fe</i>---<i>Fe</i>)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 99.4660(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.7290(3)
_cell_length_b                   11.7215(5)
_cell_length_c                   22.3974(10)
_cell_measurement_temperature    293(2)
_cell_volume                     2001.47(15)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_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      293(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker Smart APEX CCD area-detector'
_diffrn_measurement_method       'phi and omega 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  0.0176
_diffrn_reflns_av_sigmaI/netI    0.0278
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            5430
_diffrn_reflns_theta_full        24.45
_diffrn_reflns_theta_max         24.45
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    3.225
_exptl_absorpt_correction_T_max  0.680
_exptl_absorpt_correction_T_min  0.630
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.948
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cuboid
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.148
_exptl_crystal_size_mid          0.136
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.781
_refine_diff_density_min         -0.641
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         3254
_refine_ls_number_restraints     219
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0594
_refine_ls_R_factor_gt           0.0510
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0001P)^2^+16.8715P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1026
_refine_ls_wR_factor_ref         0.1095
_reflns_number_gt                2913
_reflns_number_total             3254
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            zj2032.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     '-P 2yn '
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2233040
_cod_database_fobs_code          2233040