Exchange Coupling and Its Chemical Trend Studied by High-Frequency EPR on Heterometallic [Ln2Ni] Complexes
Atsushi Okazawa; Takashi Shimada; Norimichi Kojima; Shunsuke Yoshii; Hiroyuki Nojiri; Takayuki Ishida; Inorganic Chemistry 52 (2013) 13351–13355; doi:10.1021/ic402417h

data_4336939
_publ_contact_author_address
;
    Department of Engineering Science, 
    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
;
 Exchange Coupling and Its Chemical Trend Studied by High-Frequency EPR on
 Heterometallic [Ln2Ni] Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              13351
_journal_page_last               13355
_journal_paper_doi               10.1021/ic402417h
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'C62 H32 F36 Ho2 N8 Ni O14'
_chemical_formula_sum            'C62 H32 F36 Ho2 N8 Ni O14'
_chemical_formula_weight         2185.48
_chemical_temperature_decomposition_gt 503
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2011-10-19
_audit_creation_method           'by CrystalStructure 4.0'
_cell_angle_alpha                90.0000
_cell_angle_beta                 100.51(13)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   10.867(16)
_cell_length_b                   14.769(19)
_cell_length_c                   23.51(4)
_cell_measurement_reflns_used    27356
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.31
_cell_measurement_theta_min      0.88
_cell_volume                     3710(10)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'CRYSTALS (Carruthers, et al., 1999)'
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1173
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            26553
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.523
_exptl_absorpt_correction_T_max  0.748
_exptl_absorpt_correction_T_min  0.557
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.956
_exptl_crystal_description       block
_exptl_crystal_F_000             2116.00
_exptl_crystal_size_max          0.161
_exptl_crystal_size_mid          0.155
_exptl_crystal_size_min          0.115
_refine_diff_density_max         4.010
_refine_diff_density_min         -2.620
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.154
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     572
_refine_ls_number_reflns         8173
_refine_ls_R_factor_gt           0.0689
_refine_ls_shift/su_max          0.008
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[0.0010Fo^2^ + 2.5000\s(Fo^2^)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0871
_reflns_number_gt                6034
_reflns_number_total             8174
_reflns_threshold_expression     F>2.0\s(F)
_cod_data_source_file            ic402417h_si_004.cif
_cod_data_source_block           HoNiHo
_cod_original_cell_volume        3711(9)
_cod_database_code               4336939