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_4324104
_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            'C37 H38 Cl10 Fe2 N4 O5'
_chemical_formula_weight         1084.91
_chemical_name_systematic
; 
 ? 
;
_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                73.1190(10)
_cell_angle_beta                 81.3800(10)
_cell_angle_gamma                88.6120(10)
_cell_formula_units_Z            2
_cell_length_a                   10.8501(8)
_cell_length_b                   13.3748(10)
_cell_length_c                   17.3645(13)
_cell_measurement_reflns_used    7241
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      26.97
_cell_measurement_theta_min      2.42
_cell_volume                     2383.6(3)
_computing_cell_refinement       'SAINT (Bruker AXS, 2001)'
_computing_data_collection       'SMART (Bruker AXS, 2001)'
_computing_data_reduction        'SAINT (Bruker AXS, 2001)'
_computing_molecular_graphics    'DIAMOND 2.1 (Crystal Impact, 2001)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      183(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker AXS SMART 1K'
_diffrn_measurement_method       omega-scan
_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  0.0395
_diffrn_reflns_av_sigmaI/netI    0.0451
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            24365
_diffrn_reflns_theta_full        27.01
_diffrn_reflns_theta_max         27.01
_diffrn_reflns_theta_min         1.59
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.212
_exptl_absorpt_correction_T_max  0.8486
_exptl_absorpt_correction_T_min  0.6833
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2.10 (Bruker AXS, 2003)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.512
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             1100
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.911
_refine_diff_density_min         -1.055
_refine_diff_density_rms         0.148
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         10203
_refine_ls_number_restraints     17
_refine_ls_restrained_S_all      1.118
_refine_ls_R_factor_all          0.0700
_refine_ls_R_factor_gt           0.0611
_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^)+(0.0993P)^2^+3.6462P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1713
_refine_ls_wR_factor_ref         0.1812
_reflns_number_gt                8700
_reflns_number_total             10203
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic101535y_si_002_5.cif
_cod_data_source_block           gl1593
_cod_database_code               4324104