Di-μ~2~-carbonyl-octacarbonyl[μ~2~-η^2^,η^2^-<i>N</i>-cyclohexyl-<i>N</i>-(2-thienylmethylene)amine]tetrairon(0)
Imhof, Wolfgang; Acta Crystallographica Section E 62 (2006) m1350–m1352; doi:10.1107/S1600536806018058

data_2209204
_publ_section_title
Di-\m~2~-carbonyl-octacarbonyl[\m~2~-\h^2^,\h^2^-<i>N</i>-cyclohexyl-<i>N</i>-(2-thienylmethylene)amine]tetrairon(0)
_journal_coeditor_code           HG2037
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1350
_journal_page_last               m1352
_journal_paper_doi               10.1107/S1600536806018058
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Fe4 (C11 H14 N S)2 (C O)10]'
_chemical_formula_moiety         'C32 H28 Fe4 N2 O10 S2'
_chemical_formula_sum            'C32 H28 Fe4 N2 O10 S2'
_chemical_formula_weight         888.08
_chemical_name_systematic
;
Di-\m~2~-carbonyl-octacarbonyl[\m~2~-\h^2^,\h^2^-N-cyclohexyl-N-(2-
thienylmethylene)amido]tetrairon
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   21.924(4)
_cell_length_b                   13.520(2)
_cell_length_c                   23.743(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      21.0
_cell_measurement_theta_min      12.4
_cell_volume                     7038(2)
_computing_cell_refinement       'SET4 (Boer et al., 1984)'
_computing_data_collection       'CAD-4 EXPRESS (Enraf--Nonius, 1994)'
_computing_data_reduction        'MolEN (Enraf--Nonius, 1990)'
_computing_molecular_graphics    'XP (Siemens, 1990)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_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  0.0685
_diffrn_reflns_av_sigmaI/netI    0.1478
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       1
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            8715
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         1.95
_diffrn_standards_decay_%        0.5
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.793
_exptl_absorpt_correction_T_max  0.8861
_exptl_absorpt_correction_T_min  0.7251
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>,  1968)'
_exptl_crystal_colour            red--brown
_exptl_crystal_density_diffrn    1.676
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cuboid
_exptl_crystal_F_000             3600
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.528
_refine_diff_density_min         -0.556
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     452
_refine_ls_number_reflns         7277
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.987
_refine_ls_R_factor_all          0.1620
_refine_ls_R_factor_gt           0.0664
_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^)+(0.0291P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1070
_refine_ls_wR_factor_ref         0.1360
_reflns_number_gt                3568
_reflns_number_total             7277
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg2037.cif
_cod_data_source_block           3
_cod_database_code               2209204
_cod_database_fobs_code          2209204