Synthesis, Structure, and Magnetic Property of Manganese(II) Complex of 1,2-closo-Carboranyl Biradical with S = 3/2 Ground State
Iwahori, Fumiyasu; Matsumura, Kazunari; Yamashita, Masahiro; Abe, Jiro; Chemistry Letters 35 (2006) 68–; doi:10.1246/cl.2006.68

data_8000124
_publ_section_title
;
 Synthesis, Structure, and Magnetic Property of Manganese(II) Complex of
 1,2-closo-Carboranyl Biradical with S = 3/2 Ground State
;
_journal_issue                   1
_journal_name_full               'Chemistry Letters'
_journal_page_first              68
_journal_paper_doi               10.1246/cl.2006.68
_journal_volume                  35
_journal_year                    2006
_chemical_formula_moiety         'C38 H44 B10 F12 N4 Mn O8 '
_chemical_formula_sum            'C38 H44 B10 F12 Mn N4 O8'
_chemical_formula_weight         1075.81
_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
_cell_angle_beta                 110.160(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.460(5)
_cell_length_b                   20.740(5)
_cell_length_c                   14.710(4)
_cell_measurement_reflns_used    9850
_cell_measurement_temperature    93.2
_cell_measurement_theta_max      31.0
_cell_measurement_theta_min      1.9
_cell_volume                     5000(2)
_computing_cell_refinement       CRYSTALCLEAR
_computing_data_collection       CRYSTALCLEAR
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 28.57
_diffrn_measured_fraction_theta_full 0.8953
_diffrn_measured_fraction_theta_max 0.8953
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.032
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            23556
_diffrn_reflns_theta_full        30.98
_diffrn_reflns_theta_max         30.98
_exptl_absorpt_coefficient_mu    0.360
_exptl_absorpt_correction_T_max  0.982
_exptl_absorpt_correction_T_min  0.982
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.429
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.64
_refine_diff_density_min         -0.39
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.321
_refine_ls_number_parameters     345
_refine_ls_number_reflns         4322
_refine_ls_R_factor_gt           0.0589
_refine_ls_shift/su_max          0.0104
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.05700(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1310
_reflns_number_gt                4322
_reflns_number_total             7134
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            35-68sup1.cif
_cod_data_source_block           Mn(hfac)2-OCBBNN
_cod_original_cell_volume        5000.4(2)
_cod_original_formula_sum        'C38 H44 B10 F12 N4 Mn O8 '
_cod_database_code               8000124