#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:33:56 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179335 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/32/4323205.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4323205
loop_
_publ_author_name
'Zuowei Xie'
'Chi-Wing Tsang'
'Eric Tung-Po Sze'
'Qingchuan Yang'
'Dominic T. W. Chan'
'Thomas C. W. Mak'
_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            '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       'ω 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+0.001xFc²λ³/sin(2θ)]^-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/[σ²(Fo²)+(0.0411P)²+28.4340P] where P=(Fo²+2Fc²)/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 
;
_cod_database_code               4323205
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y+1/2, -z+1/2'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'-x+1/2, y, -z+1/2'
'x+1/2, -y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-x, -y+1/2, -z+1/2'
'x, y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'
'-x, y+1/2, z+1/2'
'-x+1/2, -y, -z+1/2'
'x+1/2, y, -z+1/2'
'x+1/2, -y, z+1/2'
'-x+1/2, y, z+1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Br1 Br 0.32761(3) 0.5000 -0.10871(3) 0.05411(14) Uani 1 d S .
Br2 Br 0.5000 0.39147(3) -0.17248(3) 0.05444(14) Uani 1 d S .
Br3 Br 0.10858(3) 0.5000 0.17238(3) 0.05456(14) Uani 1 d S .
Br4 Br 0.39148(3) 0.32760(2) 0.0000 0.05431(15) Uani 1 d S .
Br5 Br 0.0000 0.32749(3) 0.10857(3) 0.05467(15) Uani 1 d S .
Br6 Br 0.17238(3) 0.39132(3) 0.0000 0.05480(15) Uani 1 d S .
B1 B 0.4196(3) 0.5000 -0.0504(3) 0.0346(13) Uani 1 d S .
B2 B 0.5000 0.4491(3) -0.0809(3) 0.0380(14) Uani 1 d S .
B3 B 0.0495(3) 0.5000 0.0815(3) 0.0345(13) Uani 1 d S .
B4 B 0.4490(3) 0.4194(3) 0.0000 0.0358(13) Uani 1 d S .
B5 B 0.0000 0.4177(3) 0.0487(3) 0.0356(13) Uani 1 d S .
B6 B 0.0810(3) 0.4496(3) 0.0000 0.0367(14) Uani 1 d S .
N1 N 0.2500 0.2500 -0.2500 0.147(4) Uani 1 d SD .
C1 C 0.2976(7) 0.2035(7) -0.1996(7) 0.508(13) Uani 0.75 d PD .
H1A H 0.3273(7) 0.2358(7) -0.1680(7) 0.762 Uiso 0.75 calc PR .
H1B H 0.3303(7) 0.1724(7) -0.2293(7) 0.762 Uiso 0.75 calc PR .
H1C H 0.2659(7) 0.1723(7) -0.1688(7) 0.762 Uiso 0.75 calc PR .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
B4 B1 B4 108.2(3) 19_565 . ?
B4 B1 B1 59.5(2) 19_565 18 ?
B4 B1 B1 59.5(2) . 18 ?
B4 B1 B2 109.3(3) 19_565 . ?
B4 B1 B2 60.3(2) . . ?
B1 B1 B2 107.7(2) 18 . ?
B4 B1 B2 60.3(2) 19_565 2_665 ?
B4 B1 B2 109.3(3) . 2_665 ?
B1 B1 B2 107.7(2) 18 2_665 ?
B2 B1 B2 61.3(3) . 2_665 ?
B4 B1 Br1 121.4(2) 19_565 . ?
B4 B1 Br1 121.4(2) . . ?
B1 B1 Br1 122.38(14) 18 . ?
B2 B1 Br1 121.1(3) . . ?
B2 B1 Br1 121.1(3) 2_665 . ?
B4 B2 B4 61.2(3) 3_655 . ?
B4 B2 B1 108.3(3) 3_655 . ?
B4 B2 B1 59.7(2) . . ?
B4 B2 B1 59.7(2) 3_655 2_665 ?
B4 B2 B1 108.3(3) . 2_665 ?
B1 B2 B1 107.1(3) . 2_665 ?
B4 B2 B2 107.2(2) 3_655 2_665 ?
B4 B2 B2 107.2(2) . 2_665 ?
B1 B2 B2 59.3(2) . 2_665 ?
B1 B2 B2 59.3(2) 2_665 2_665 ?
B4 B2 Br2 121.8(2) 3_655 . ?
B4 B2 Br2 121.8(2) . . ?
B1 B2 Br2 122.0(2) . . ?
B1 B2 Br2 122.0(2) 2_665 . ?
B2 B2 Br2 122.16(14) 2_665 . ?
B3 B3 B6 108.2(2) 2_565 . ?
B3 B3 B6 108.2(2) 2_565 19_565 ?
B6 B3 B6 59.9(3) . 19_565 ?
B3 B3 B5 60.84(15) 2_565 . ?
B6 B3 B5 59.0(2) . . ?
B6 B3 B5 107.2(3) 19_565 . ?
B3 B3 B5 60.84(15) 2_565 2_565 ?
B6 B3 B5 107.2(3) . 2_565 ?
B6 B3 B5 59.0(2) 19_565 2_565 ?
B5 B3 B5 108.4(3) . 2_565 ?
B3 B3 Br3 123.01(14) 2_565 . ?
B6 B3 Br3 120.5(3) . . ?
B6 B3 Br3 120.5(3) 19_565 . ?
B5 B3 Br3 122.5(2) . . ?
B5 B3 Br3 122.5(2) 2_565 . ?
B1 B4 B1 61.0(3) . 18 ?
B1 B4 B2 108.7(3) . 18 ?
B1 B4 B2 60.0(2) 18 18 ?
B1 B4 B2 60.0(2) . . ?
B1 B4 B2 108.7(3) 18 . ?
B2 B4 B2 107.8(3) 18 . ?
B1 B4 B4 107.1(2) . 3_655 ?
B1 B4 B4 107.1(2) 18 3_655 ?
B2 B4 B4 59.4(2) 18 3_655 ?
B2 B4 B4 59.4(2) . 3_655 ?
B1 B4 Br4 122.0(3) . . ?
B1 B4 Br4 122.0(3) 18 . ?
B2 B4 Br4 121.4(2) 18 . ?
B2 B4 Br4 121.4(2) . . ?
B4 B4 Br4 122.03(14) 3_655 . ?
B5 B5 B6 60.8(2) 18 . ?
B5 B5 B6 60.8(2) 18 3 ?
B6 B5 B6 108.5(3) . 3 ?
B5 B5 B3 108.9(2) 18 . ?
B6 B5 B3 60.2(2) . . ?
B6 B5 B3 107.1(3) 3 . ?
B5 B5 B3 108.9(2) 18 2_565 ?
B6 B5 B3 107.1(3) . 2_565 ?
B6 B5 B3 60.2(2) 3 2_565 ?
B3 B5 B3 58.3(3) . 2_565 ?
B5 B5 Br5 123.59(15) 18 . ?
B6 B5 Br5 122.5(2) . . ?
B6 B5 Br5 122.5(2) 3 . ?
B3 B5 Br5 119.8(3) . . ?
B3 B5 Br5 119.8(3) 2_565 . ?
B5 B6 B5 58.5(3) 18 . ?
B5 B6 B6 108.7(2) 18 19_565 ?
B5 B6 B6 108.7(2) . 19_565 ?
B5 B6 B3 60.8(2) 18 18 ?
B5 B6 B3 107.5(3) . 18 ?
B6 B6 B3 60.1(2) 19_565 18 ?
B5 B6 B3 107.5(3) 18 . ?
B5 B6 B3 60.8(2) . . ?
B6 B6 B3 60.1(2) 19_565 . ?
B3 B6 B3 107.9(3) 18 . ?
B5 B6 Br6 120.8(3) 18 . ?
B5 B6 Br6 120.8(3) . . ?
B6 B6 Br6 122.58(15) 19_565 . ?
B3 B6 Br6 122.1(2) 18 . ?
B3 B6 Br6 122.1(2) . . ?
C1 N1 C1 110.6(10) 11_554 14 ?
C1 N1 C1 105.6(10) 11_554 8_554 ?
C1 N1 C1 112.3(10) 14 8_554 ?
C1 N1 C1 112.3(10) 11_554 . ?
C1 N1 C1 105.6(10) 14 . ?
C1 N1 C1 110.6(10) 8_554 . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 B1 1.933(5) . ?
Br2 B2 1.922(5) . ?
Br3 B3 1.925(5) . ?
Br4 B4 1.923(5) . ?
Br5 B5 1.924(5) . ?
Br6 B6 1.924(5) . ?
B1 B4 1.767(5) 19_565 ?
B1 B4 1.767(5) . ?
B1 B1 1.793(10) 18 ?
B1 B2 1.773(5) . ?
B1 B2 1.773(5) 2_665 ?
B2 B4 1.778(5) 3_655 ?
B2 B4 1.778(5) . ?
B2 B1 1.773(5) 2_665 ?
B2 B2 1.809(9) 2_665 ?
B3 B3 1.756(9) 2_565 ?
B3 B6 1.792(5) . ?
B3 B6 1.792(5) 19_565 ?
B3 B5 1.802(5) . ?
B3 B5 1.802(5) 2_565 ?
B4 B1 1.767(5) 18 ?
B4 B2 1.778(5) 18 ?
B4 B4 1.811(10) 3_655 ?
B5 B5 1.729(10) 18 ?
B5 B6 1.771(5) . ?
B5 B6 1.771(5) 3 ?
B5 B3 1.802(5) 2_565 ?
B6 B5 1.771(5) 18 ?
B6 B6 1.789(10) 19_565 ?
B6 B3 1.792(5) 18 ?
N1 C1 1.482(11) 11_554 ?
N1 C1 1.482(11) 14 ?
N1 C1 1.482(11) 8_554 ?
N1 C1 1.482(11) . ?
