#------------------------------------------------------------------------------
#$Date: 2016-03-23 14:55:18 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179312 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/09/4320951.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_4320951
loop_
_publ_author_name
'Serhii Pakhomov'
'Piotr Kaszynski'
'Victor G. Young'
_publ_section_title
;
 10-Vertexcloso-Boranes as Potential π Linkers for Electronic Materials
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2243
_journal_page_last               2245
_journal_paper_doi               10.1021/ic991350t
_journal_volume                  39
_journal_year                    2000
_chemical_compound_source        'Prof. P. Kaszynski / Vanderbilt Univ.'
_chemical_formula_sum            'C2 H4 B4 N'
_chemical_formula_weight         85.30
_chemical_name_common            99066
_chemical_name_systematic
1,10-Dicarba-closo-decaborane-1,10-dicarbanitrile
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.000(1)
_cell_angle_beta                 128.727(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   16.1639(3)
_cell_length_b                   6.3725(3)
_cell_length_c                   11.6908(4)
_cell_measurement_temperature    173(2)
_cell_volume                     939.44(6)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_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  0.0196
_diffrn_reflns_av_sigmaI/netI    0.0244
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4076
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         3.23
_exptl_absorpt_coefficient_mu    0.061
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.439957
_exptl_absorpt_correction_type   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.206
_exptl_crystal_description       Block
_exptl_crystal_F_000             344
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.176
_refine_diff_density_min         -0.244
_refine_diff_density_rms         0.042
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.084
_refine_ls_goodness_of_fit_obs   1.115
_refine_ls_matrix_type           full
_refine_ls_number_parameters     80
_refine_ls_number_reflns         827
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.084
_refine_ls_restrained_S_obs      1.115
_refine_ls_R_factor_all          0.0466
_refine_ls_R_factor_obs          0.0415
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0786P)²+0.2110P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1178
_refine_ls_wR_factor_obs         0.1133
_reflns_number_observed          731
_reflns_number_total             827
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic991350t_1.cif
_cod_data_source_block           sec
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0786P)^2^+0.2110P] 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^)+(0.0786P)^2^+0.2110P] 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               4320951
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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
C1 C 0.08860(9) 0.2215(2) 0.22040(13) 0.0264(4) Uani 1 d . .
C2 C 0.16505(10) 0.2279(2) 0.19534(14) 0.0313(4) Uani 1 d . .
N1 N 0.22555(10) 0.2401(2) 0.17483(15) 0.0438(4) Uani 1 d . .
B1 B 0.06947(11) 0.4128(2) 0.2916(2) 0.0268(4) Uani 1 d . .
H1 H 0.1143(11) 0.5536(23) 0.3253(16) 0.034(4) Uiso 1 d . .
B2 B -0.03231(11) 0.2998(2) 0.1050(2) 0.0276(4) Uani 1 d . .
H2 H -0.0607(11) 0.3607(23) 0.0023(16) 0.031(3) Uiso 1 d . .
B3 B 0.11169(11) 0.1409(2) 0.3688(2) 0.0271(4) Uani 1 d . .
H3 H 0.1893(11) 0.0834(24) 0.4566(16) 0.034(4) Uiso 1 d . .
B4 B 0.01022(11) 0.0291(2) 0.1824(2) 0.0274(4) Uani 1 d . .
H4 H 0.0140(11) -0.1082(22) 0.1336(15) 0.032(4) Uiso 1 d . .
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'
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
C2 C1 B2 124.65(10) . . ?
C2 C1 B1 123.45(11) . . ?
B2 C1 B1 70.95(9) . . ?
C2 C1 B4 126.32(11) . . ?
B2 C1 B4 70.85(9) . . ?
B1 C1 B4 110.23(10) . . ?
C2 C1 B3 125.30(10) . . ?
B2 C1 B3 110.03(10) . . ?
B1 C1 B3 71.07(9) . . ?
B4 C1 B3 70.57(9) . . ?
N1 C2 C1 177.69(13) . . ?
C1 B1 B2 107.24(9) . 2 ?
C1 B1 B1 107.33(9) . 2 ?
B2 B1 B1 62.41(8) 2 2 ?
C1 B1 B2 54.48(7) . . ?
B2 B1 B2 102.08(9) 2 . ?
B1 B1 B2 58.73(8) 2 . ?
C1 B1 B3 54.54(7) . . ?
B2 B1 B3 58.75(7) 2 . ?
B1 B1 B3 102.41(6) 2 . ?
B2 B1 B3 89.74(8) . . ?
C1 B2 B1 107.54(10) . 2 ?
C1 B2 B3 107.67(10) . 2 ?
B1 B2 B3 62.62(7) 2 2 ?
C1 B2 B4 54.67(7) . . ?
B1 B2 B4 102.73(9) 2 . ?
B3 B2 B4 58.99(7) 2 . ?
C1 B2 B1 54.58(7) . . ?
B1 B2 B1 58.86(9) 2 . ?
B3 B2 B1 102.63(9) 2 . ?
B4 B2 B1 90.12(8) . . ?
C1 B3 B2 107.01(10) . 2 ?
C1 B3 B4 107.35(10) . 2 ?
B2 B3 B4 62.25(8) 2 2 ?
C1 B3 B4 54.69(7) . . ?
B2 B3 B4 102.34(9) 2 . ?
B4 B3 B4 58.87(9) 2 . ?
C1 B3 B1 54.40(7) . . ?
B2 B3 B1 58.63(7) 2 . ?
B4 B3 B1 102.22(9) 2 . ?
B4 B3 B1 90.06(8) . . ?
C1 B4 B4 107.53(9) . 2 ?
C1 B4 B3 107.28(10) . 2 ?
B4 B4 B3 62.09(8) 2 2 ?
C1 B4 B3 54.73(7) . . ?
B4 B4 B3 59.04(8) 2 . ?
B3 B4 B3 102.48(10) 2 . ?
C1 B4 B2 54.48(7) . . ?
B4 B4 B2 102.15(7) 2 . ?
B3 B4 B2 58.76(7) 2 . ?
B3 B4 B2 90.08(9) . . ?
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
C1 C2 1.438(2) . ?
C1 B2 1.609(2) . ?
C1 B1 1.611(2) . ?
C1 B4 1.613(2) . ?
C1 B3 1.614(2) . ?
C2 N1 1.146(2) . ?
B1 B2 1.802(2) 2 ?
B1 B1 1.805(3) 2 ?
B1 B2 1.869(2) . ?
B1 B3 1.874(2) . ?
B2 B1 1.802(2) 2 ?
B2 B3 1.804(2) 2 ?
B2 B4 1.868(2) . ?
B3 B2 1.804(2) 2 ?
B3 B4 1.809(2) 2 ?
B3 B4 1.864(2) . ?
B4 B4 1.806(3) 2 ?
B4 B3 1.809(2) 2 ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
B2 C1 C2 N1 60.0(32) . . . . ?
B1 C1 C2 N1 -28.9(33) . . . . ?
B4 C1 C2 N1 150.7(32) . . . . ?
B3 C1 C2 N1 -118.4(32) . . . . ?
C2 C1 B1 B2 -147.74(11) . . . 2 ?
B2 C1 B1 B2 92.73(10) . . . 2 ?
B4 C1 B1 B2 32.55(13) . . . 2 ?
B3 C1 B1 B2 -27.37(10) . . . 2 ?
C2 C1 B1 B1 146.53(11) . . . 2 ?
B2 C1 B1 B1 27.01(11) . . . 2 ?
B4 C1 B1 B1 -33.18(14) . . . 2 ?
B3 C1 B1 B1 -93.10(11) . . . 2 ?
C2 C1 B1 B2 119.52(13) . . . . ?
B2 C1 B1 B2 0.0 . . . . ?
B4 C1 B1 B2 -60.19(9) . . . . ?
B3 C1 B1 B2 -120.11(9) . . . . ?
C2 C1 B1 B3 -120.37(13) . . . . ?
B2 C1 B1 B3 120.11(9) . . . . ?
B4 C1 B1 B3 59.92(9) . . . . ?
B3 C1 B1 B3 0.0 . . . . ?
C2 C1 B2 B1 -145.13(11) . . . 2 ?
B1 C1 B2 B1 -27.08(9) . . . 2 ?
B4 C1 B2 B1 93.40(10) . . . 2 ?
B3 C1 B2 B1 33.49(13) . . . 2 ?
C2 C1 B2 B3 148.80(11) . . . 2 ?
B1 C1 B2 B3 -93.16(10) . . . 2 ?
B4 C1 B2 B3 27.32(10) . . . 2 ?
B3 C1 B2 B3 -32.59(12) . . . 2 ?
C2 C1 B2 B4 121.48(14) . . . . ?
B1 C1 B2 B4 -120.48(9) . . . . ?
B4 C1 B2 B4 0.0 . . . . ?
B3 C1 B2 B4 -59.91(10) . . . . ?
C2 C1 B2 B1 -118.04(14) . . . . ?
B1 C1 B2 B1 0.0 . . . . ?
B4 C1 B2 B1 120.48(9) . . . . ?
B3 C1 B2 B1 60.57(10) . . . . ?
C1 B1 B2 C1 0.0 . . . . ?
B2 B1 B2 C1 -102.69(9) 2 . . . ?
B1 B1 B2 C1 -149.52(10) 2 . . . ?
B3 B1 B2 C1 -44.80(8) . . . . ?
C1 B1 B2 B1 149.52(10) . . . 2 ?
B2 B1 B2 B1 46.83(11) 2 . . 2 ?
B1 B1 B2 B1 0.0 2 . . 2 ?
B3 B1 B2 B1 104.73(9) . . . 2 ?
C1 B1 B2 B3 102.84(10) . . . 2 ?
B2 B1 B2 B3 0.15(11) 2 . . 2 ?
B1 B1 B2 B3 -46.68(7) 2 . . 2 ?
B3 B1 B2 B3 58.05(10) . . . 2 ?
C1 B1 B2 B4 44.68(8) . . . . ?
B2 B1 B2 B4 -58.01(8) 2 . . . ?
B1 B1 B2 B4 -104.84(8) 2 . . . ?
B3 B1 B2 B4 -0.12(8) . . . . ?
C2 C1 B3 B2 145.41(11) . . . 2 ?
B2 C1 B3 B2 -33.20(12) . . . 2 ?
B1 C1 B3 B2 27.30(10) . . . 2 ?
B4 C1 B3 B2 -93.27(10) . . . 2 ?
C2 C1 B3 B4 -149.08(11) . . . 2 ?
B2 C1 B3 B4 32.31(13) . . . 2 ?
B1 C1 B3 B4 92.81(10) . . . 2 ?
B4 C1 B3 B4 -27.76(9) . . . 2 ?
C2 C1 B3 B4 -121.32(14) . . . . ?
B2 C1 B3 B4 60.08(10) . . . . ?
B1 C1 B3 B4 120.57(9) . . . . ?
B4 C1 B3 B4 0.0 . . . . ?
C2 C1 B3 B1 118.11(14) . . . . ?
B2 C1 B3 B1 -60.50(10) . . . . ?
B1 C1 B3 B1 0.0 . . . . ?
B4 C1 B3 B1 -120.57(9) . . . . ?
C1 B1 B3 C1 0.0 . . . . ?
B2 B1 B3 C1 149.09(11) 2 . . . ?
B1 B1 B3 C1 102.58(12) 2 . . . ?
B2 B1 B3 C1 44.76(8) . . . . ?
C1 B1 B3 B2 -149.09(11) . . . 2 ?
B2 B1 B3 B2 0.0 2 . . 2 ?
B1 B1 B3 B2 -46.51(10) 2 . . 2 ?
B2 B1 B3 B2 -104.34(8) . . . 2 ?
C1 B1 B3 B4 -102.72(11) . . . 2 ?
B2 B1 B3 B4 46.37(9) 2 . . 2 ?
B1 B1 B3 B4 -0.14(14) 2 . . 2 ?
B2 B1 B3 B4 -57.96(9) . . . 2 ?
C1 B1 B3 B4 -44.64(8) . . . . ?
B2 B1 B3 B4 104.45(9) 2 . . . ?
B1 B1 B3 B4 57.94(11) 2 . . . ?
B2 B1 B3 B4 0.12(8) . . . . ?
C2 C1 B4 B4 147.93(11) . . . 2 ?
B2 C1 B4 B4 -92.62(11) . . . 2 ?
B1 C1 B4 B4 -32.37(13) . . . 2 ?
B3 C1 B4 B4 27.85(10) . . . 2 ?
C2 C1 B4 B3 -146.64(11) . . . 2 ?
B2 C1 B4 B3 -27.18(9) . . . 2 ?
B1 C1 B4 B3 33.06(13) . . . 2 ?
B3 C1 B4 B3 93.28(10) . . . 2 ?
C2 C1 B4 B3 120.08(13) . . . . ?
B2 C1 B4 B3 -120.46(9) . . . . ?
B1 C1 B4 B3 -60.22(9) . . . . ?
B3 C1 B4 B3 0.0 . . . . ?
C2 C1 B4 B2 -119.45(13) . . . . ?
B2 C1 B4 B2 0.0 . . . . ?
B1 C1 B4 B2 60.25(9) . . . . ?
B3 C1 B4 B2 120.46(9) . . . . ?
C1 B3 B4 C1 0.0 . . . . ?
B2 B3 B4 C1 102.25(10) 2 . . . ?
B4 B3 B4 C1 148.70(9) 2 . . . ?
B1 B3 B4 C1 44.43(8) . . . . ?
C1 B3 B4 B4 -148.70(9) . . . 2 ?
B2 B3 B4 B4 -46.46(7) 2 . . 2 ?
B4 B3 B4 B4 0.0 2 . . 2 ?
B1 B3 B4 B4 -104.27(8) . . . 2 ?
C1 B3 B4 B3 -102.48(9) . . . 2 ?
B2 B3 B4 B3 -0.24(12) 2 . . 2 ?
B4 B3 B4 B3 46.22(11) 2 . . 2 ?
B1 B3 B4 B3 -58.05(8) . . . 2 ?
C1 B3 B4 B2 -44.55(8) . . . . ?
B2 B3 B4 B2 57.70(10) 2 . . . ?
B4 B3 B4 B2 104.16(9) 2 . . . ?
B1 B3 B4 B2 -0.12(8) . . . . ?
C1 B2 B4 C1 0.0 . . . . ?
B1 B2 B4 C1 -102.63(10) 2 . . . ?
B3 B2 B4 C1 -149.32(11) 2 . . . ?
B1 B2 B4 C1 -44.61(8) . . . . ?
C1 B2 B4 B4 103.00(12) . . . 2 ?
B1 B2 B4 B4 0.37(13) 2 . . 2 ?
B3 B2 B4 B4 -46.33(10) 2 . . 2 ?
B1 B2 B4 B4 58.39(11) . . . 2 ?
C1 B2 B4 B3 149.32(11) . . . 2 ?
B1 B2 B4 B3 46.70(9) 2 . . 2 ?
B3 B2 B4 B3 0.0 2 . . 2 ?
B1 B2 B4 B3 104.71(9) . . . 2 ?
C1 B2 B4 B3 44.73(8) . . . . ?
B1 B2 B4 B3 -57.90(10) 2 . . . ?
B3 B2 B4 B3 -104.59(8) 2 . . . ?
B1 B2 B4 B3 0.12(8) . . . . ?
