A Mixed Oxidation State, Binuclear Iron Complex Containing an Unsymmetrically Coordinating Ligand. A Ligand-Induced Switch in Redox Behavior
Joe H. Satcher,; Michael W. Droege; Marilyn M. Olmstead; Alan L. Balch; Inorganic Chemistry 40 (2001) 1454–1458; doi:10.1021/ic9913177

data_4319478
_publ_section_title
;
 A Mixed Oxidation State, Binuclear Iron Complex Containing an
 Unsymmetrically Coordinating Ligand. A Ligand-Induced Switch in Redox
 Behavior
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1454
_journal_page_last               1458
_journal_paper_doi               10.1021/ic9913177
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C52 H50 B F4 Fe2 N8 O7'
_chemical_formula_weight         1097.51
_chemical_name_common            '[Fe(II)Fe(III)(BMDP)(O2CPh)3](BF4)'
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.181(2)
_cell_length_b                   18.883(4)
_cell_length_c                   19.008(4)
_cell_measurement_reflns_used    50
_cell_measurement_temperature    125(2)
_cell_measurement_theta_max      24
_cell_measurement_theta_min      6
_cell_volume                     5090.0(17)
_computing_cell_refinement       'Siemens P3-PC'
_computing_data_collection       'Siemens P3-PC'
_computing_data_reduction        'Siemens XDISK'
_computing_molecular_graphics    'SHELXTL 5.03, XP (Sheldrick, 1994)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      125(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       2\q-\w
_diffrn_radiation_monochromator  'nickel filter'
_diffrn_radiation_source         'Siemens rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1015
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3587
_diffrn_reflns_theta_full        55.04
_diffrn_reflns_theta_max         55.04
_diffrn_reflns_theta_min         3.89
_diffrn_standards_decay_%        <0.1
_diffrn_standards_interval_count 198
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    5.207
_exptl_absorpt_correction_T_max  0.6240
_exptl_absorpt_correction_T_min  0.5089
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;XABS2: an empirical absorption correction program. Parkin, S.; Moezzi,
 B.; Hope, H. J. Appl. Cryst. 1995, 28, 53-56.
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.432
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2268
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.512
_refine_diff_density_min         -0.467
_refine_diff_density_rms         0.095
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.087(19)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     643
_refine_ls_number_reflns         3587
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.1515
_refine_ls_R_factor_gt           0.0913
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1600P)^2^+6.8109P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2221
_refine_ls_wR_factor_ref         0.2699
_reflns_number_gt                2186
_reflns_number_total             3587
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic9913177.cif
_cod_data_source_block           sa16
_cod_database_code               4319478