Click-Like Reactions with the Inert HCB11Cl11- Anion Lead to Carborane-Fused Heterocycles with Unusual Aromatic Character
James H. Wright; Christos E. Kefalidis; Fook S. Tham; Laurent Maron; Vincent Lavallo; Inorganic Chemistry 52 (2013) 6223–6229; doi:10.1021/ic400786a

data_4334986
_publ_section_title
;
 Click-Like Reactions with the Inert HCB11Cl11- Anion Lead to
 Carborane-Fused Heterocycles with Unusual Aromatic Character
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6223
_journal_page_last               6229
_journal_paper_doi               10.1021/ic400786a
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'C11 H15.3 B11 Cl10 Cs N3 O1.15'
_chemical_formula_weight         814.32
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_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                 99.2690(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.1064(3)
_cell_length_b                   16.4179(5)
_cell_length_c                   17.9612(5)
_cell_measurement_reflns_used    9770
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.28
_cell_measurement_theta_min      2.39
_cell_volume                     2941.31(15)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w 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  0.0320
_diffrn_reflns_av_sigmaI/netI    0.0148
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            90474
_diffrn_reflns_theta_full        29.57
_diffrn_reflns_theta_max         29.57
_diffrn_reflns_theta_min         1.69
_exptl_absorpt_coefficient_mu    2.185
_exptl_absorpt_correction_T_max  0.8967
_exptl_absorpt_correction_T_min  0.5246
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.839
_exptl_crystal_description       'prism frag'
_exptl_crystal_F_000             1566
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.182
_refine_diff_density_min         -0.802
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     369
_refine_ls_number_reflns         8225
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0236
_refine_ls_R_factor_gt           0.0198
_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^)+(0.0212P)^2^+1.8945P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0470
_refine_ls_wR_factor_ref         0.0485
_reflns_number_gt                7416
_reflns_number_total             8225
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic400786a_si_002.cif
_cod_data_source_block           vl18_0m
_cod_original_formula_sum        'C11 H15.30 B11 Cl10 Cs N3 O1.15'
_cod_database_code               4334986