Bis(α-diimine)iron Complexes: Electronic Structure Determination by Spectroscopy and Broken Symmetry Density Functional Theoretical Calculations
Nicoleta Muresan; Connie C. Lu; Meenakshi Ghosh; Jonas C. Peters; Megumi Abe; Lawrence M. Henling; Thomas Weyhermöller; Eckhard Bill; Karl Wieghardt; Inorganic Chemistry 47 (2008) 4579–4590; doi:10.1021/ic7022693

data_4304710
_publ_section_title
;
Bis(\a-diimine)iron Complexes: Electronic Structure Determination by
Spectroscopy and Broken Symmetry Density Functional Theoretical Calculations
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4579
_journal_page_last               4590
_journal_paper_doi               10.1021/ic7022693
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C26 H30 Fe N4'
_chemical_formula_weight         454.39
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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
_cell_angle_beta                 91.372(1)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.8934(14)
_cell_length_b                   14.2722(11)
_cell_length_c                   17.8740(14)
_cell_measurement_reflns_used    7384
_cell_measurement_temperature    98
_cell_measurement_theta_max      28.1
_cell_measurement_theta_min      2.2
_cell_volume                     4563.3(6)
_computing_cell_refinement
'SMART v5.606, (Bruker, 2000), SAINT v6.45(Bruker, 2003)'
_computing_data_collection       'SMART 5.054 (Bruker, 1997)'
_computing_data_reduction        'SAINT 6.45A (Bruker, 2003)'
_computing_publication_material  'SHELXTL 6.14 (Bruker, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      98
_diffrn_detector_area_resol_mean 8.192
_diffrn_measured_fraction_theta_full 0.929
_diffrn_measured_fraction_theta_max 0.929
_diffrn_measurement_device_type  'Bruker SMART 1000 ccd'
_diffrn_measurement_method       '5 \w scans at 5 \f values'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0553
_diffrn_reflns_av_sigmaI/netI    0.0317
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            33432
_diffrn_reflns_theta_full        28.45
_diffrn_reflns_theta_max         28.45
_diffrn_reflns_theta_min         1.83
_exptl_absorpt_coefficient_mu    0.681
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.323
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       tabular
_exptl_crystal_F_000             1920
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.868
_refine_diff_density_min         -0.475
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.259
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     287
_refine_ls_number_reflns         5356
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      2.259
_refine_ls_R_factor_all          0.0473
_refine_ls_R_factor_gt           0.0361
_refine_ls_shift/su_max          0.027
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'calc w=1/[\s^2^(Fo^2^)]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0689
_refine_ls_wR_factor_ref         0.0700
_reflns_number_gt                4372
_reflns_number_total             5356
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic7022693-file003_1.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4304710