Correlation of Spin States and Spin Delocalization with the Dioxygen Reactivity of Catecholatoiron(III) Complexes
Masakazu Higuchi; Yutaka Hitomi; Hisataka Minami; Tsunehiro Tanaka; Takuzo Funabiki; Inorganic Chemistry 44 (2005) 8810–8821; doi:10.1021/ic051173y

data_4310106
_publ_section_title
;
Correlation of Spin States and Spin Delocalization with the Dioxygen
Reactivity of Catecholatoiron(III) Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8810
_journal_page_last               8821
_journal_paper_doi               10.1021/ic051173y
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety         'C48 H41 B Cl Fe N4 O2 '
_chemical_formula_sum            'C48 H41 B Cl Fe N4 O2'
_chemical_formula_weight         807.99
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 97.396(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.007(2)
_cell_length_b                   9.994(2)
_cell_length_c                   28.419(4)
_cell_measurement_reflns_used    16917
_cell_measurement_temperature    243.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     3945.2(11)
_computing_cell_refinement       CRYSTALCLEAR
_computing_data_collection       CRYSTALCLEAR
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    SIR97
_diffrn_detector_area_resol_mean 14.71
_diffrn_measured_fraction_theta_full 0.9854
_diffrn_measured_fraction_theta_max 0.9854
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.031
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            43721
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.496
_exptl_absorpt_correction_T_max  0.906
_exptl_absorpt_correction_T_min  0.611
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   REQABA
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.360
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.28
_refine_diff_density_min         -0.24
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.141
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     514
_refine_ls_number_reflns         5046
_refine_ls_R_factor_gt           0.0382
_refine_ls_shift/su_max          0.0004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.03000(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0901
_reflns_number_gt                5046
_reflns_number_total             8905
_reflns_threshold_expression     F^2^>3.0\s(F^2^)
_cod_data_source_file            ic051173ysi20050713_100947.cif
_cod_data_source_block           '_str828_TPA_4Cl_f'
_cod_original_cell_volume        3945(1)
_cod_original_formula_sum        'C48 H41 B Cl Fe N4 O2 '
_cod_database_code               4310106