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_4301591
_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 N18 Ni3 O6, 4 (C2 H3 N) '
_chemical_formula_sum            'C56 H84 N22 Ni3 O6'
_chemical_formula_weight         1337.52
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             2007-05-19
_audit_creation_method           'by CrystalStructure 3.8'
_cell_angle_alpha                101.136(5)
_cell_angle_beta                 94.915(8)
_cell_angle_gamma                98.563(10)
_cell_formula_units_Z            1
_cell_length_a                   9.709(2)
_cell_length_b                   13.109(4)
_cell_length_c                   13.984(4)
_cell_measurement_reflns_used    10370
_cell_measurement_temperature    296.
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      1.6
_cell_volume                     1714.8(8)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.059
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15323
_diffrn_reflns_theta_full        28.25
_diffrn_reflns_theta_max         28.25
_exptl_absorpt_coefficient_mu    0.877
_exptl_absorpt_correction_T_max  0.617
_exptl_absorpt_correction_T_min  0.490
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
    Higashi, T. (1999). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.295
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             706.00
_exptl_crystal_size_max          0.75
_exptl_crystal_size_mid          0.55
_exptl_crystal_size_min          0.55
_refine_diff_density_max         0.89
_refine_diff_density_min         -0.83
_refine_ls_extinction_coef       7(30)
_refine_ls_extinction_method
'Larson (1970) Crystallographic Computing eq. 22'
_refine_ls_goodness_of_fit_ref   1.348
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     457
_refine_ls_number_reflns         8167
_refine_ls_R_factor_gt           0.0579
_refine_ls_shift/su_max          0.0006
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[0.0010Fo^2^ + 3.0000\s(Fo^2^)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0892
_reflns_number_gt                5962
_reflns_number_total             8167
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic8020589_si_001.cif
_cod_data_source_block           '_[Ni3(pzNTR)6]4(CH3CN)'
_cod_original_formula_sum        'C56 H84 N22 Ni3 O6 '
_cod_database_code               4301591