A New Ferrimagnet Based on a Radical-Substituted Radical Cation Salt
Yuki Masuda; Masato Kuratsu; Shuichi Suzuki; Masatoshi Kozaki; Daisuke Shiomi; Kazunobu Sato; Takeji Takui; Yuko Hosokoshi; Xiao-Zheng Lan; Yuji Miyazaki; Akira Inaba; Keiji Okada; Journal of the American Chemical Society 131 (2009) 4670–4673; doi:10.1021/ja808093z

data_4104115
_publ_contact_author_address     'Osaka City University'
_publ_contact_author_email       okadak@sci.osaka-cu.ac.jp
_publ_contact_author_fax         +81-6-6605-2568
_publ_contact_author_name        'Keiji Okada'
_publ_contact_author_phone       +81-6-6690-2709
_publ_section_title
;
 A New Ferrimagnet Based on a Radical-Substituted Radical Cation Salt
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4670
_journal_page_last               4673
_journal_paper_doi               10.1021/ja808093z
_journal_volume                  131
_journal_year                    2009
_chemical_formula_moiety         'C31 H29 Br4 Fe N4 O2 '
_chemical_formula_sum            'C31 H29 Br4 Fe N4 O2'
_chemical_formula_weight         865.06
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_audit_creation_date             2008-02-07
_audit_creation_method           'by CrystalStructure 3.8'
_cell_angle_alpha                90.0000
_cell_angle_beta                 100.736(4)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   13.8094(9)
_cell_length_b                   15.6034(8)
_cell_length_c                   15.0910(10)
_cell_measurement_reflns_used    8062
_cell_measurement_temperature    93.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      4.0
_cell_volume                     3194.8(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 0.960
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.051
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            23266
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    5.525
_exptl_absorpt_correction_T_max  0.576
_exptl_absorpt_correction_T_min  0.340
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
    Higashi, T. (1999). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.798
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1700.00
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.02
_refine_diff_density_min         -2.00
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     408
_refine_ls_number_reflns         20357
_refine_ls_R_factor_gt           0.0443
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
'w = 1/[0.0010Fo^2^ + 1.5000\s(Fo^2^) + 0.5000]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0670
_reflns_number_gt                20234
_reflns_number_total             7023
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja808093z_si_002.cif
_cod_data_source_block           '__DPPNN-FeBr4'
_cod_original_formula_sum        'C31 H29 Br4 Fe N4 O2 '
_cod_database_code               4104115