A polycyclic borazine radical cation: [1,2-B2{1,2-(MeN)2C6H4}2]^.+^
Xiaochen Xie; Christopher J. Adams; Muhsen A. M. Al-Ibadi; John E. McGrady; Nicholas C. Norman; Christopher A. Russell; Chem.Commun. 49 (2013) 10364–; doi:10.1039/c3cc44990d

data_7109981
_publ_section_title
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 A polycyclic borazine radical cation: [1,2-B2{1,2-(MeN)2C6H4}2]^.+^
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_journal_name_full               Chem.Commun.
_journal_page_first              10364
_journal_paper_doi               10.1039/c3cc44990d
_journal_volume                  49
_journal_year                    2013
_chemical_formula_moiety         'C16 Al F36 O4, C16 H20 B2 N4'
_chemical_formula_sum            'C32 H20 Al B2 F36 N4 O4'
_chemical_formula_weight         1257.12
_chemical_name_systematic
; 
 ? 
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_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.047(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.4396(11)
_cell_length_b                   14.1144(9)
_cell_length_c                   20.1020(12)
_cell_measurement_reflns_used    1376
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.34
_cell_measurement_theta_min      2.25
_cell_volume                     4369.7(5)
_computing_cell_refinement       'Bruker Apex2'
_computing_data_collection       'Bruker Apex2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'ShelXLE 586 (Huebschle, 2012)'
_computing_publication_material  'ShelXLE 586 (Huebschle, 2012)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.785
_diffrn_measurement_device_type  'Bruker Apex II kappa CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0675
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            15725
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         32.83
_diffrn_reflns_theta_min         1.32
_exptl_absorpt_coefficient_mu    0.246
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.5733
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'TWINABS V2008/1'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.911
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2476
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.517
_refine_diff_density_min         -0.371
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     718
_refine_ls_number_reflns         15725
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0881
_refine_ls_R_factor_gt           0.0516
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0539P)^2^+1.4338P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1106
_refine_ls_wR_factor_ref         0.1251
_reflns_number_gt                11269
_reflns_number_total             15725
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc44990d.txt
_cod_data_source_block           twin5
_cod_database_code               7109981