Magnetic interaction of tri- and di-oxytriphenylamine radical cation FeCl4 salts.
Kuratsu, Masato; Suzuki, Shuichi; Kozaki, Masatoshi; Shiomi, Daisuke; Sato, Kazunobu; Takui, Takeji; Okada, Keiji; Inorganic chemistry 46 (2007) 10153–10157; doi:10.1021/ic7012649

data_4339399
_publ_section_title
;
 Magnetic interaction of tri- and di-oxytriphenylamine radical cation
 FeCl4 salts.
;
_journal_issue                   24
_journal_name_full               'Inorganic chemistry'
_journal_page_first              10153
_journal_page_last               10157
_journal_paper_doi               10.1021/ic7012649
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety         'C18 H9 Cl4 Fe N O3 '
_chemical_formula_sum            'C18 H9 Cl4 Fe N O3'
_chemical_formula_weight         484.93
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 129.009(3)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            8
_cell_length_a                   22.743(6)
_cell_length_b                   12.608(3)
_cell_length_c                   16.053(4)
_cell_measurement_reflns_used    5867
_cell_measurement_temperature    113.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      4.1
_cell_volume                     3576.8(16)
_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    SHELXS97
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.964
_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  0.052
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            17245
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    1.459
_exptl_absorpt_correction_T_max  0.747
_exptl_absorpt_correction_T_min  0.692
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
    Higashi, T. (1999). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            darkgreen
_exptl_crystal_density_diffrn    1.801
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1936.00
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.53
_refine_diff_density_min         -0.50
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     253
_refine_ls_number_reflns         2876
_refine_ls_R_factor_gt           0.0414
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
'w = 1/[0.0005Fo^2^ + 0.8000\s(Fo^2^) + 0.5000]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0441
_reflns_number_gt                2846
_reflns_number_total             3967
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic7012649-file009.cif
_cod_data_source_block           '__TOTFeCl4-1'
_cod_original_cell_volume        3576.8(14)
_cod_original_formula_sum        'C18 H9 Cl4 Fe N O3 '
_cod_database_code               4339399