The Structure of the Strongest Brønsted Acid: The Carborane Acid H(CHB11Cl11)
Evgenii S. Stoyanov; Stephan P. Hoffmann; Mark Juhasz; Christopher A. Reed; Journal of the American Chemical Society 128 (2006) 3160–3161; doi:10.1021/ja058581l

data_4110489
_publ_section_title
;
 The Structure of the Strongest Br\/onsted Acid: The Carborane Acid
 H(CHB11Cl11)
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3160
_journal_page_last               3161
_journal_paper_doi               10.1021/ja058581l
_journal_volume                  128
_journal_year                    2006
_chemical_formula_sum            'C H2 B11 Cl11'
_chemical_formula_weight         522.89
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                73.416(3)
_cell_angle_beta                 75.619(3)
_cell_angle_gamma                84.322(3)
_cell_formula_units_Z            4
_cell_length_a                   8.9136(11)
_cell_length_b                   14.4549(17)
_cell_length_c                   14.9526(17)
_cell_measurement_reflns_used    805
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      2.74
_cell_volume                     1787.8(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0884
_diffrn_reflns_av_sigmaI/netI    0.1297
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9611
_diffrn_reflns_theta_full        21.96
_diffrn_reflns_theta_max         21.96
_diffrn_reflns_theta_min         1.46
_exptl_absorpt_coefficient_mu    1.688
_exptl_absorpt_correction_T_max  0.9654
_exptl_absorpt_correction_T_min  0.8361
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.943
_exptl_crystal_density_meas      0
_exptl_crystal_description       thin
_exptl_crystal_F_000             1000
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.497
_refine_diff_density_min         -0.498
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     423
_refine_ls_number_reflns         4376
_refine_ls_number_restraints     460
_refine_ls_restrained_S_all      0.962
_refine_ls_R_factor_all          0.1210
_refine_ls_R_factor_gt           0.0514
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0129P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0812
_refine_ls_wR_factor_ref         0.0971
_reflns_number_gt                2497
_reflns_number_total             4376
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja058581lsi20051219_034257.cif
_cod_data_source_block           cr80_0m
_cod_database_code               4110489