#------------------------------------------------------------------------------
#$Date: 2016-03-25 17:09:38 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180005 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/99/7029932.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_7029932
loop_
_publ_author_name
'Zheng, Fangrui'
'Xie, Zuowei'
_publ_section_title
;
 Reaction of o-carboranes with sterically demanding N-heterocyclic
 carbene: synthesis and structural characterization of 1 : 1 adducts.
;
_journal_issue                   41
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12907
_journal_page_last               12914
_journal_paper_doi               10.1039/c2dt31765f
_journal_volume                  41
_journal_year                    2012
_chemical_formula_sum            'C32 H52 B10 N2'
_chemical_formula_weight         572.86
_chemical_name_systematic
;
?
;
_space_group_IT_number           57
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2c 2b'
_symmetry_space_group_name_H-M   'P b c m'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.7261(9)
_cell_length_b                   18.1929(15)
_cell_length_c                   20.3465(18)
_cell_measurement_reflns_used    75
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      15
_cell_volume                     3970.4(6)
_computing_cell_refinement       'BRUKER KAPPA APEXII DUO DIFFRACTOMETER'
_computing_data_collection       'BRUKER KAPPA APEXII DUO DIFFRACTOMETER'
_computing_data_reduction        'BRUKER KAPPA APEXII DUO DIFFRACTOMETER'
_computing_molecular_graphics    'SIEMENS SHELXTL'
_computing_publication_material  'SIEMENS SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'BRUKER KAPPA APEXII DUO DIFFRACTOMETER'
_diffrn_measurement_method       'PHI & OMEGA SCAN'
_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  0.1225
_diffrn_reflns_av_sigmaI/netI    0.0784
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            33571
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         1.90
_exptl_absorpt_coefficient_mu    0.051
_exptl_absorpt_correction_T_max  0.6994
_exptl_absorpt_correction_T_min  0.5583
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    0.958
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1232
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_platon_squeeze_details
;
;
_refine_diff_density_max         0.338
_refine_diff_density_min         -0.414
_refine_diff_density_rms         0.038
_refine_ls_extinction_coef       0.0030(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         3709
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.1161
_refine_ls_R_factor_gt           0.0664
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1060P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1750
_refine_ls_wR_factor_ref         0.1982
_reflns_number_gt                2103
_reflns_number_total             3709
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt31765f.txt
_cod_data_source_block           3h
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      Pbcm
_cod_database_code               7029932
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y+1/2, -z'
'-x, -y, -z'
'x, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x, 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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
N1 N 0.08598(16) 0.05459(10) 0.30267(9) 0.0463(5) Uani 1 1 d .
C8 C 0.39215(18) 0.25402(12) 0.28751(11) 0.0475(6) Uani 1 1 d .
C11 C 0.1324(3) 0.09048(16) 0.2500 0.0392(7) Uani 1 2 d S
C12 C 0.5096(2) 0.21665(17) 0.30990(14) 0.0697(8) Uani 1 1 d .
H12A H 0.4916 0.1674 0.3256 0.084 Uiso 1 1 calc R
H12B H 0.5486 0.2443 0.3451 0.084 Uiso 1 1 calc R
C13 C 0.5947(4) 0.2137(3) 0.2500 0.0915(14) Uani 1 2 d S
H13A H 0.6516 0.2552 0.2500 0.110 Uiso 1 2 calc SR
H13B H 0.6431 0.1687 0.2500 0.110 Uiso 1 2 calc SR
C14 C 0.0110(2) -0.00259(12) 0.28282(12) 0.0600(7) Uani 1 1 d .
H14 H -0.0317 -0.0351 0.3100 0.072 Uiso 1 1 calc R
C15 C 0.1086(2) 0.07044(12) 0.37153(11) 0.0497(6) Uani 1 1 d .
C16 C 0.2135(2) 0.04003(14) 0.40149(13) 0.0585(7) Uani 1 1 d .
C17 C 0.2281(3) 0.05278(18) 0.46787(15) 0.0839(9) Uani 1 1 d .
H17A H 0.2968 0.0333 0.4896 0.101 Uiso 1 1 calc R
C18 C 0.1428(4) 0.0938(2) 0.50234(15) 0.0958(11) Uani 1 1 d .
H18A H 0.1550 0.1022 0.5470 0.115 Uiso 1 1 calc R
C19 C 0.0398(3) 0.12245(19) 0.47171(14) 0.0824(9) Uani 1 1 d .
H19A H -0.0171 0.1498 0.4960 0.099 Uiso 1 1 calc R
C20 C 0.0192(2) 0.11131(13) 0.40514(12) 0.0591(7) Uani 1 1 d .
C21 C -0.0987(2) 0.14043(15) 0.37254(14) 0.0679(8) Uani 1 1 d .
H21A H -0.0870 0.1367 0.3249 0.081 Uiso 1 1 calc R
C22 C -0.2105(3) 0.09348(19) 0.39048(18) 0.0995(11) Uani 1 1 d .
H22A H -0.1934 0.0430 0.3800 0.149 Uiso 1 1 calc R
H22B H -0.2820 0.1098 0.3661 0.149 Uiso 1 1 calc R
H22C H -0.2270 0.0979 0.4367 0.149 Uiso 1 1 calc R
C23 C -0.1231(3) 0.22138(17) 0.38865(18) 0.0953(11) Uani 1 1 d .
H23A H -0.1981 0.2372 0.3671 0.143 Uiso 1 1 calc R
H23B H -0.0543 0.2506 0.3737 0.143 Uiso 1 1 calc R
H23C H -0.1323 0.2271 0.4353 0.143 Uiso 1 1 calc R
C24 C 0.3040(2) -0.00894(16) 0.36437(14) 0.0734(8) Uani 1 1 d .
H24A H 0.2972 0.0037 0.3177 0.088 Uiso 1 1 calc R
C25 C 0.2678(4) -0.08982(18) 0.3712(2) 0.1180(14) Uani 1 1 d .
H25A H 0.3261 -0.1197 0.3474 0.177 Uiso 1 1 calc R
H25B H 0.1856 -0.0971 0.3537 0.177 Uiso 1 1 calc R
H25C H 0.2689 -0.1034 0.4168 0.177 Uiso 1 1 calc R
C26 C 0.4394(3) 0.0018(2) 0.3840(2) 0.1146(13) Uani 1 1 d .
H26A H 0.4613 0.0527 0.3795 0.172 Uiso 1 1 calc R
H26B H 0.4919 -0.0273 0.3561 0.172 Uiso 1 1 calc R
H26C H 0.4506 -0.0131 0.4289 0.172 Uiso 1 1 calc R
B1 B 0.2691(4) 0.3774(2) 0.2500 0.0654(12) Uani 1 2 d S
H1 H 0.2586 0.4376 0.2500 0.078 Uiso 1 2 calc SR
B3 B 0.4162(4) 0.3358(2) 0.2500 0.0549(10) Uani 1 2 d S
H3 H 0.5027 0.3684 0.2500 0.066 Uiso 1 2 calc SR
B4 B 0.3212(3) 0.32672(16) 0.31969(15) 0.0580(8) Uani 1 1 d .
H4 H 0.3465 0.3528 0.3666 0.070 Uiso 1 1 calc R
B6 B 0.1660(3) 0.31989(16) 0.20625(15) 0.0603(8) Uani 1 1 d .
H6 H 0.0909 0.3437 0.1762 0.072 Uiso 1 1 calc R
B9 B 0.2469(2) 0.23645(15) 0.31740(13) 0.0494(7) Uani 1 1 d .
H9 H 0.2410 0.2057 0.3638 0.059 Uiso 1 1 calc R
B10 B 0.1402(3) 0.23720(19) 0.2500 0.0469(9) Uani 1 2 d S
H10 H 0.0449 0.2148 0.2500 0.056 Uiso 1 2 calc SR
B12 B 0.2298(3) 0.15958(19) 0.2500 0.0407(8) Uani 1 2 d S
H12 H 0.2879 0.1097 0.2500 0.049 Uiso 1 2 calc SR
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
C11 N1 C14 110.39(19) . .
C11 N1 C15 127.49(18) . .
C14 N1 C15 122.12(18) . .
C12 C8 C8 107.65(14) . 6_556
C12 C8 B4 128.7(2) . .
C8 C8 B4 113.22(13) 6_556 .
C12 C8 B3 114.0(2) . .
C8 C8 B3 63.19(10) 6_556 .
B4 C8 B3 63.09(16) . .
C12 C8 B9 125.0(2) . .
C8 C8 B9 110.92(12) 6_556 .
B4 C8 B9 65.75(15) . .
B3 C8 B9 117.8(2) . .
N1 C11 N1 105.1(2) . 6_556
N1 C11 B12 127.43(12) . .
N1 C11 B12 127.43(12) 6_556 .
C8 C12 C13 106.0(2) . .
C12 C13 C12 106.3(3) 6_556 .
C14 C14 N1 107.07(12) 6_556 .
C20 C15 C16 123.6(2) . .
C20 C15 N1 117.7(2) . .
C16 C15 N1 118.6(2) . .
C17 C16 C15 116.9(2) . .
C17 C16 C24 120.9(2) . .
C15 C16 C24 122.1(2) . .
C18 C17 C16 121.1(3) . .
C19 C18 C17 120.7(3) . .
C18 C19 C20 121.1(3) . .
C19 C20 C15 116.6(3) . .
C19 C20 C21 120.4(2) . .
C15 C20 C21 122.9(2) . .
C22 C21 C20 110.8(2) . .
C22 C21 C23 110.8(2) . .
C20 C21 C23 112.5(2) . .
C16 C24 C26 113.9(3) . .
C16 C24 C25 110.9(2) . .
C26 C24 C25 110.1(3) . .
B3 B1 B6 108.0(2) . 6_556
B3 B1 B6 108.0(2) . .
B6 B1 B6 60.6(2) 6_556 .
B3 B1 B4 59.55(16) . 6_556
B6 B1 B4 106.9(2) 6_556 6_556
B6 B1 B4 59.18(16) . 6_556
B3 B1 B4 59.55(16) . .
B6 B1 B4 59.18(16) 6_556 .
B6 B1 B4 106.9(2) . .
B4 B1 B4 105.5(3) 6_556 .
C8 B3 C8 53.63(19) 6_556 .
C8 B3 B1 104.1(2) 6_556 .
C8 B3 B1 104.1(2) . .
C8 B3 B4 57.57(15) 6_556 6_556
C8 B3 B4 101.1(2) . 6_556
B1 B3 B4 61.11(16) . 6_556
C8 B3 B4 101.1(2) 6_556 .
C8 B3 B4 57.57(15) . .
B1 B3 B4 61.11(16) . .
B4 B3 B4 107.9(3) 6_556 .
C8 B4 B6 105.10(19) . 6_556
C8 B4 B3 59.34(18) . .
B6 B4 B3 108.4(2) 6_556 .
C8 B4 B1 104.0(2) . .
B6 B4 B1 59.91(19) 6_556 .
B3 B4 B1 59.3(2) . .
C8 B4 B9 58.23(14) . .
B6 B4 B9 60.90(16) 6_556 .
B3 B4 B9 108.5(2) . .
B1 B4 B9 108.0(2) . .
B4 B6 B1 60.91(18) 6_556 .
B4 B6 B10 111.1(2) 6_556 .
B1 B6 B10 110.4(2) . .
B4 B6 B6 107.54(14) 6_556 6_556
B1 B6 B6 59.70(12) . 6_556
B10 B6 B6 59.80(12) . 6_556
B4 B6 B9 61.60(16) 6_556 6_556
B1 B6 B9 109.3(2) . 6_556
B10 B6 B9 59.78(16) . 6_556
B6 B6 B9 105.39(13) 6_556 6_556
C8 B9 B10 108.09(19) . .
C8 B9 B6 100.72(18) . 6_556
B10 B9 B6 58.88(16) . 6_556
C8 B9 B4 56.01(14) . .
B10 B9 B4 107.0(2) . .
B6 B9 B4 57.51(16) 6_556 .
C8 B9 B12 88.26(17) . .
B10 B9 B12 53.89(16) . .
B6 B9 B12 111.44(19) 6_556 .
B4 B9 B12 134.25(19) . .
B12 B10 B6 127.9(2) . .
B12 B10 B6 127.9(2) . 6_556
B6 B10 B6 60.4(2) . 6_556
B12 B10 B9 68.48(16) . .
B6 B10 B9 107.0(2) . .
B6 B10 B9 61.33(15) 6_556 .
B12 B10 B9 68.48(16) . 6_556
B6 B10 B9 61.33(15) . 6_556
B6 B10 B9 107.0(2) 6_556 6_556
B9 B10 B9 100.3(2) . 6_556
C11 B12 B10 106.0(2) . .
C11 B12 B9 127.32(15) . .
B10 B12 B9 57.63(14) . .
C11 B12 B9 127.31(15) . 6_556
B10 B12 B9 57.63(14) . 6_556
B9 B12 B9 88.4(2) . 6_556
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N1 C11 1.350(2) .
N1 C14 1.376(3) .
N1 C15 1.451(3) .
C8 C12 1.502(3) .
C8 C8 1.527(4) 6_556
C8 B4 1.660(4) .
C8 B3 1.692(4) .
C8 B9 1.703(3) .
C11 N1 1.350(2) 6_556
C11 B12 1.635(4) .
C12 C13 1.523(3) .
C13 C12 1.523(3) 6_556
C14 C14 1.336(5) 6_556
C15 C20 1.393(3) .
C15 C16 1.394(3) .
C16 C17 1.379(4) .
C16 C24 1.519(4) .
C17 C18 1.373(4) .
C18 C19 1.371(4) .
C19 C20 1.387(4) .
C20 C21 1.523(4) .
C21 C22 1.517(4) .
C21 C23 1.531(4) .
C24 C26 1.519(4) .
C24 C25 1.528(4) .
B1 B3 1.751(6) .
B1 B6 1.764(5) 6_556
B1 B6 1.764(5) .
B1 B4 1.782(4) 6_556
B1 B4 1.782(4) .
B3 C8 1.692(4) 6_556
B3 B4 1.754(4) 6_556
B3 B4 1.754(4) .
B4 B6 1.751(4) 6_556
B4 B9 1.826(4) .
B6 B4 1.751(4) 6_556
B6 B10 1.770(4) .
B6 B6 1.780(6) 6_556
B6 B9 1.814(4) 6_556
B9 B10 1.786(4) .
B9 B6 1.814(4) 6_556
B9 B12 1.967(4) .
B10 B12 1.708(5) .
B10 B6 1.770(4) 6_556
B10 B9 1.786(4) 6_556
B12 B9 1.967(4) 6_556
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.124 0.678 0.750 15.3 0.3
2 0.124 0.822 0.250 15.3 0.3
3 0.482 0.250 0.000 120.0 25.7
4 0.482 0.250 0.500 119.9 25.7
5 0.518 0.750 0.500 120.0 25.7
6 0.518 0.750 1.000 120.0 25.7
7 0.453 0.541 0.250 14.6 0.8
8 0.453 0.959 0.750 14.6 0.8
9 0.546 0.041 0.250 14.6 0.8
10 0.546 0.459 0.750 14.6 0.8
11 0.875 0.178 0.750 15.3 0.4
12 0.875 0.322 0.250 15.3 0.4
