Synthesis, crystal structure and magnetic properties of o-carboranyl nitronyl nitroxide biradical: a prototype of a three-dimensional analogue of o-benzoquinodimethane.
Iwahori, Fumiyasu; Nishikawa, Yoshikazu; Mori, Ken-ichiro; Yamashita, Masahiro; Abe, Jiro; Dalton transactions (Cambridge, England : 2003)  (2006) 473–477; doi:10.1039/b511579e

data_7006502
_publ_section_title
;
 Synthesis, crystal structure and magnetic properties of o-carboranyl
 nitronyl nitroxide biradical: a prototype of a three-dimensional
 analogue of o-benzoquinodimethane.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              473
_journal_page_last               477
_journal_paper_doi               10.1039/b511579e
_journal_year                    2006
_chemical_formula_sum            'C32 H52 B10 N4 O5'
_chemical_formula_weight         680.89
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_date             'Sat Aug 23 13:27:20 2003'
_audit_creation_method           'by teXsan'
_cell_angle_alpha                90
_cell_angle_beta                 102.438(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.198(4)
_cell_length_b                   21.760(5)
_cell_length_c                   13.410(4)
_cell_measurement_reflns_used    13806
_cell_measurement_temperature    123.2
_cell_measurement_theta_max      31.5
_cell_measurement_theta_min      1.8
_cell_volume                     3760.8(18)
_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 0.8918
_diffrn_measured_fraction_theta_max 0.8918
_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  0.070
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            36504
_diffrn_reflns_theta_full        31.38
_diffrn_reflns_theta_max         31.38
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_T_max  0.993
_exptl_absorpt_correction_T_min  0.993
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.202
_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          0.100
_refine_diff_density_max         0.86
_refine_diff_density_min         -0.80
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_number_parameters     490
_refine_ls_number_reflns         11054
_refine_ls_R_factor_gt           0.0700
_refine_ls_shift/su_max          0.0004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.02000(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1485
_reflns_number_gt                3129
_reflns_number_total             11060
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            b511579e.txt
_cod_data_source_block           CB-NN2*Et2O
_cod_original_cell_volume        3761.1(1)
_cod_original_formula_sum        'C32 H52 B10 N4 O5 '
_cod_database_code               7006502