Ferromagnetic Superexchange Coupling through a Diamagnetic Iron(II) Ion in a Mixed-Valent Iron(III, II, III) meso-Helicate
Toshihide Mochizuki; Takashi Nogami; Takayuki Ishida; Inorganic Chemistry 48 (2009) 2254–2259; doi:10.1021/ic8020589

data_4301592
_publ_contact_author_address
;
    Department of Applied Physics and Chemistry, The University of 
    Electro-Communications, Chofu, Tokyo 182-8585, Japan
;
_publ_contact_author_email       ' ishi@pc.uec.ac.jp '
_publ_contact_author_fax         ' +81-42-443-5501 '
_publ_contact_author_name        ' Takayuki Ishida'
_publ_contact_author_phone       ' +81-42-443-5490 '
_publ_section_title
;
Ferromagnetic Superexchange Coupling through a Diamagnetic Iron(II) Ion in
a Mixed-Valent Iron(III, II, III) meso-Helicate
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2254
_journal_page_last               2259
_journal_paper_doi               10.1021/ic8020589
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C48 H72 Fe3 N18 O6, C H4 O, 2(Cl O4) '
_chemical_formula_sum            'C49 H76 Cl2 Fe3 N18 O15'
_chemical_formula_weight         1395.73
_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'
_audit_creation_date             2008-04-22
_audit_creation_method           'by CrystalStructure 3.8'
_cell_angle_alpha                90.0000
_cell_angle_beta                 111.572(7)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   11.523(7)
_cell_length_b                   24.015(12)
_cell_length_c                   12.456(7)
_cell_measurement_reflns_used    291
_cell_measurement_temperature    90.
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     3205(3)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.068
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            54801
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_exptl_absorpt_coefficient_mu    0.828
_exptl_absorpt_correction_T_max  0.847
_exptl_absorpt_correction_T_min  0.841
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
    Higashi, T. (1999). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1456.00
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.70
_refine_diff_density_min         -0.97
_refine_ls_extinction_coef       1(31)
_refine_ls_extinction_method
'Larson (1970) Crystallographic Computing eq. 22'
_refine_ls_goodness_of_fit_ref   0.970
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     444
_refine_ls_number_reflns         7334
_refine_ls_R_factor_gt           0.0466
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[0.0010Fo^2^ + 1.0000\s(Fo^2^)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0704
_reflns_number_gt                5301
_reflns_number_total             7334
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic8020589_si_002.cif
_cod_data_source_block           '__[Fe3PzNTR6](ClO4)2(CH3OH)'
_cod_original_cell_volume        3206(3)
_cod_original_formula_sum        'C49 H76 Cl2 Fe3 N18 O15 '
_cod_database_code               4301592