Highly Chlorinated, Brominated, and Iodinated Icosahedral Carborane Anions: 1-H-CB11X11-, 1-CH3-CB11X11- (X = Cl, Br, I); 1-Br-CB11Br11-
Zuowei Xie; Chi-Wing Tsang; Eric Tung-Po Sze; Qingchuan Yang; Dominic T. W. Chan; Thomas C. W. Mak; Inorganic Chemistry 37 (1998) 6444–6451; doi:10.1021/ic9805628

data_4323202
_publ_section_title
;
 Highly Chlorinated, Brominated, and Iodinated Icosahedral Carborane
 Anions: 1-H-CB11X11-, 1-CH3-CB11X11- (X = Cl, Br, I); 1-Br-CB11Br11-
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6444
_journal_page_last               6451
_journal_paper_doi               10.1021/ic9805628
_journal_volume                  37
_journal_year                    1998
_chemical_formula_sum            'C2 H3 Ag B11 Br11'
_chemical_formula_weight         1132.83
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           20
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'C 2c 2'
_symmetry_space_group_name_H-M   'C 2 2 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.986(3)
_cell_length_b                   24.201(5)
_cell_length_c                   9.3691(8)
_cell_measurement_temperature    293(2)
_cell_volume                     3171.2(10)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'MSC/Rigaku RAXIS-IIC imaging plate '
_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  0.0880
_diffrn_reflns_av_sigmaI/netI    0.0912
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2996
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.68
_exptl_absorpt_coefficient_mu    14.488
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.472
_exptl_absorpt_correction_type   ABSCOR
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    2.373
_exptl_crystal_description       Plate
_exptl_crystal_F_000             2008
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.994
_refine_diff_density_min         -1.283
_refine_diff_density_rms         0.272
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.39(10)
_refine_ls_extinction_coef       0.0021(4)
_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_all   1.134
_refine_ls_goodness_of_fit_obs   1.149
_refine_ls_matrix_type           full
_refine_ls_number_parameters     116
_refine_ls_number_reflns         1567
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.508
_refine_ls_restrained_S_obs      1.145
_refine_ls_R_factor_all          0.1164
_refine_ls_R_factor_obs          0.0956
_refine_ls_shift/esd_max         -1.999
_refine_ls_shift/esd_mean        0.029
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1521P)^2^+15.0846P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.3137
_refine_ls_wR_factor_obs         0.2337
_reflns_number_observed          1443
_reflns_number_total             1633
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic9805628_1.cif
_cod_data_source_block           Ag[2]
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1521P)^2^+15.0846P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1521P)^2^+15.0846P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3171.1(10)
_cod_database_code               4323202