Molecular and Electronic Structures of Dinuclear Iron Complexes Incorporating Strongly Electron-Donating Ligands: Implications for the Generation of the One- and Two-Electron Oxidized Forms
Julia B. H. Strautmann; Carl-Georg Freiherr von Richthofen; Gabriele Heinze-Brückner; Serena DeBeer; Eberhard Bothe; Eckhard Bill; Thomas Weyhermüller; Anja Stammler; Hartmut Bögge; Thorsten Glaser; Inorganic Chemistry 50 (2011) 155–171; doi:10.1021/ic101535y

data_4324102
_publ_contact_author_address
;     Fakult\"at f. Chemie
      Universit\"at Bielefeld
      33501 Bielefeld
      Germany
;
_publ_contact_author_email       thorsten.glaser@uni-bielefeld.de
_publ_contact_author_fax         '49 521 106 6003'
_publ_contact_author_name        'Prof. Dr. T. Glaser'
_publ_contact_author_phone       '49 521 106 6105'
_publ_section_title
;
 Molecular and Electronic Structures of Dinuclear Iron Complexes
 Incorporating Strongly Electron-Donating Ligands: Implications for the
 Generation of the One- and Two-Electron Oxidized Forms
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              155
_journal_page_last               171
_journal_paper_doi               10.1021/ic101535y
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'C44 H60 Fe2 N4 O5'
_chemical_formula_weight         836.66
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 101.481(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.1515(14)
_cell_length_b                   9.7970(4)
_cell_length_c                   17.4994(8)
_cell_measurement_temperature    100(2)
_cell_volume                     4225.7(4)
_computing_cell_refinement       'Nonius Collect Software'
_computing_data_collection       'Nonius Collect Software'
_computing_data_reduction        'Nonius Collect Software'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker-Nonius Kappa-CCD'
_diffrn_measurement_method
'1397 images at 1.0 deg. stepwise rotation in omega and phi, 120 sec./frame'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode, 50 kV, 80 mA'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0758
_diffrn_reflns_av_sigmaI/netI    0.0318
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            143345
_diffrn_reflns_theta_full        30.99
_diffrn_reflns_theta_max         30.99
_diffrn_reflns_theta_min         3.14
_exptl_absorpt_coefficient_mu    0.735
_exptl_absorpt_correction_T_max  0.971
_exptl_absorpt_correction_T_min  0.848
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2006/1, Bruker AXS (2006)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.315
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'transparent parallelepiped'
_exptl_crystal_F_000             1776
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.350
_refine_diff_density_min         -0.557
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     511
_refine_ls_number_reflns         13417
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0814
_refine_ls_R_factor_gt           0.0632
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0564P)^2^+8.6565P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1464
_refine_ls_wR_factor_ref         0.1573
_reflns_number_gt                10812
_reflns_number_total             13417
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic101535y_si_002_3.cif
_cod_data_source_block           5103neu
_cod_original_cell_volume        4225.7(3)
_cod_database_code               4324102