Decacarbonyl[μ~4~-(ethane-1,2-diyldinitrilo)tetrakis(methanethiolato)]bis(triphenylphosphane)tetrairon(2 <i>Fe</i>—<i>Fe</i>)
Gao, Wei-Ming; Li, Jia-Ming; Acta Crystallographica Section E 68 (2012) m118–; doi:10.1107/S160053681105584X

data_2233412
_publ_section_title
;
 Decacarbonyl[\m~4~-(ethane-1,2-diyldinitrilo)tetrakis(methanethiolato)]bis(triphenylphosphane)tetrairon(2
 <i>Fe</i>---<i>Fe</i>)
;
_journal_coeditor_code           CV5221
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m118
_journal_paper_doi               10.1107/S160053681105584X
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Fe4 (C6 H12 N2 S4) (C18 H15 P)2 (C O)10]'
_chemical_formula_moiety         'C52 H42 Fe4 N2 O10 P2 S4'
_chemical_formula_sum            'C52 H42 Fe4 N2 O10 P2 S4'
_chemical_formula_weight         1268.46
_chemical_name_systematic
;
Decacarbonyl[\m~4~-(ethane-1,2-diyldinitrilo)tetrakis(methanethiolato)]
bis(triphenylphosphane)tetrairon(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                63.257(3)
_cell_angle_beta                 71.881(3)
_cell_angle_gamma                74.736(3)
_cell_formula_units_Z            1
_cell_length_a                   10.854(2)
_cell_length_b                   11.995(2)
_cell_length_c                   12.202(3)
_cell_measurement_reflns_used    1603
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.12
_cell_measurement_theta_min      2.36
_cell_volume                     1334.0(5)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_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      296(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Bruker SMART 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  0.0716
_diffrn_reflns_av_sigmaI/netI    0.1097
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7640
_diffrn_reflns_theta_full        26.09
_diffrn_reflns_theta_max         26.09
_diffrn_reflns_theta_min         1.92
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.342
_exptl_absorpt_correction_T_max  0.818
_exptl_absorpt_correction_T_min  0.732
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.579
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             646
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.555
_refine_diff_density_min         -0.610
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         5124
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0972
_refine_ls_R_factor_gt           0.0554
_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^)+(0.0050P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0821
_refine_ls_wR_factor_ref         0.0900
_reflns_number_gt                3098
_reflns_number_total             5124
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv5221.cif
_cod_data_source_block           I
_cod_database_code               2233412
_cod_database_fobs_code          2233412