Structural, Magnetic and Catalytic Properties of a Self-Recognized μ-Oxo-Bridged Diiron(III) Bis(benzimidazole) Complex
Pramatha Payra; Shao-Ching Hung; Wai Him Kwok; Dean Johnston; Judith Gallucci; Michael K. Chan; Inorganic Chemistry 40 (2001) 4036–4039; doi:10.1021/ic0013781

data_4320007
_publ_contact_author_address
;Departments of Chemistry and Biochemistry
The Ohio State University
100 West 18th Avenue
Columbus, OH 43210
;
_publ_contact_author_email       chan@chemistry.ohio-state.edu
_publ_contact_author_fax         614-292-6773
_publ_contact_author_name        'Michael K. Chan'
_publ_contact_author_phone       614-292-8375
_publ_section_title
;
 Structural, Magnetic and Catalytic Properties of a Self-Recognized
 \m-Oxo-Bridged Diiron(III) Bis(benzimidazole) Complex
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4036
_journal_page_last               4039
_journal_paper_doi               10.1021/ic0013781
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C132 H124 Cl8 Fe4 N30 O43'
_chemical_formula_weight         3325.65
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_audit_creation_method           SHELXL--93
_cell_angle_alpha                90.00
_cell_angle_beta                 97.208(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.4831(4)
_cell_length_b                   30.1771(7)
_cell_length_c                   16.2334(4)
_cell_measurement_temperature    173
_cell_volume                     7524.9(3)
_computing_data_reduction
'Denzo and Scalepack (Otwinowski & Minor, 1997)'
_computing_structure_refinement  'SHELXL--93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS--86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173
_diffrn_measurement_device       'Nonius Kappa CCD'
_diffrn_measurement_method       '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_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            72054
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.37
_exptl_absorpt_coefficient_mu    0.610
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.465
_exptl_crystal_description       'irregular chunk'
_exptl_crystal_F_000             3420
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.38
_refine_diff_density_max         1.130
_refine_diff_density_min         -0.525
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.48(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.065
_refine_ls_goodness_of_fit_obs   1.105
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1889
_refine_ls_number_reflns         24515
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.066
_refine_ls_restrained_S_obs      1.105
_refine_ls_R_factor_all          0.1056
_refine_ls_R_factor_obs          0.0819
_refine_ls_shift/esd_max         0.038
_refine_ls_shift/esd_mean        0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1493P)^2^+11.9200P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2413
_refine_ls_wR_factor_obs         0.2214
_reflns_number_observed          19401
_reflns_number_total             24518
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic0013781.cif
_cod_data_source_block           chan747
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1493P)^2^+11.9200P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1493P)^2^+11.9200P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        7524.9
_cod_database_code               4320007