Weakly Coordinating Nature of a Carborane Cage Bearing Different Halogen Atoms. Synthesis and Structural Characterization of Icosahedral Mixed Halocarborane Anions, 1-H-CB11Y5X6- (X, Y = Cl, Br, I)
Chi-Wing Tsang; Qingchuan Yang; Eric Tung-Po Sze; Thomas C. W. Mak; Dominic T. W. Chan; Zuowei Xie; Inorganic Chemistry 39 (2000) 5851–5858; doi:10.1021/ic000354r

data_4321639
_publ_section_title
;
 Weakly Coordinating Nature of a Carborane Cage Bearing Different Halogen
 Atoms. Synthesis and Structural Characterization of Icosahedral Mixed
 Halocarborane Anions, 1-H-CB11Y5X6- (X, Y = Cl, Br, I)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5851
_journal_page_last               5858
_journal_paper_doi               10.1021/ic000354r
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'C12 H16 Ag B11 Br11 N'
_chemical_formula_weight         1280.05
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 89.964(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.8600(15)
_cell_length_b                   21.361(2)
_cell_length_c                   12.2330(16)
_cell_measurement_temperature    296(2)
_cell_volume                     3360.4(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.823
_diffrn_measured_fraction_theta_max 0.823
_diffrn_measurement_device_type  IP
_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    0.0984
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3606
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.85
_exptl_absorpt_coefficient_mu    13.689
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.685
_exptl_absorpt_correction_type   abscor
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.530
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2328
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.766
_refine_diff_density_min         -0.566
_refine_diff_density_rms         0.123
_refine_ls_extinction_coef       0.00000(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.209
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     335
_refine_ls_number_reflns         3606
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.209
_refine_ls_R_factor_all          0.1230
_refine_ls_R_factor_gt           0.0780
_refine_ls_shift/su_max          0.104
_refine_ls_shift/su_mean         0.017
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0352P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1164
_refine_ls_wR_factor_ref         0.1306
_reflns_number_gt                2806
_reflns_number_total             3606
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic000354r_3.cif
_cod_data_source_block           Ag[1-H-CB11Br11](CH3CN)(mesitylene)
_cod_database_code               4321639