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_4323205
_publ_section_title
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 Highly Chlorinated, Brominated, and Iodinated Icosahedral Carborane
 Anions: 1-H-CB11X11-, 1-CH3-CB11X11- (X = Cl, Br, I); 1-Br-CB11Br11-
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_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            'C4 H10 B11 Br12 N'
_chemical_formula_weight         1149.96
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           69
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-F 2 2'
_symmetry_space_group_name_H-M   'F m m m'
_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            8
_cell_length_a                   17.7425(6)
_cell_length_b                   17.7600(6)
_cell_length_c                   17.7669(6)
_cell_measurement_temperature    293(2)
_cell_volume                     5598.5(3)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       '\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  0.0808
_diffrn_reflns_av_sigmaI/netI    0.0598
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            5157
_diffrn_reflns_theta_max         24.93
_diffrn_reflns_theta_min         2.29
_exptl_absorpt_coefficient_mu    17.168
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.4542
_exptl_absorpt_correction_type   Semi-empirical
_exptl_crystal_density_diffrn    2.729
_exptl_crystal_F_000             4128
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.515
_refine_diff_density_min         -0.644
_refine_diff_density_rms         0.123
_refine_ls_extinction_coef       0.000305(7)
_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   0.905
_refine_ls_goodness_of_fit_obs   0.990
_refine_ls_matrix_type           full
_refine_ls_number_parameters     86
_refine_ls_number_reflns         1323
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.067
_refine_ls_restrained_S_obs      0.989
_refine_ls_R_factor_all          0.0857
_refine_ls_R_factor_obs          0.0314
_refine_ls_shift/esd_max         0.545
_refine_ls_shift/esd_mean        0.065
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0411P)^2^+28.4340P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1016
_refine_ls_wR_factor_obs         0.0692
_reflns_number_observed          749
_reflns_number_total             1367
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic9805628_4.cif
_cod_data_source_block           '[Me3NH][7]'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0411P)^2^+28.4340P] 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^)+(0.0411P)^2^+28.4340P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               4323205