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#$Date: 2023-03-15 02:02:40 +0200 (Wed, 15 Mar 2023) $
#$Revision: 281879 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/26/7712615.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_7712615
loop_
_publ_author_name
'Xu, Shi-Nuo'
'Zheng, Yan'
'Ye, Jing-Yao'
'Chen, Zhong-Yang'
'Yan, Jian-Feng'
'Geng, Yan-Hou'
'Hong, Wenjing'
'Yuan, Yao-Feng'
_publ_section_title
;
 Conductance of o-carborane-based wires with different substitution
 patterns.
;
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_paper_doi               10.1039/d3dt00011g
_journal_year                    2023
_chemical_formula_sum            'C20 H12 N2'
_chemical_formula_weight         280.32
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2022-12-03 deposited with the CCDC.	2023-03-13 downloaded from the CCDC.
;
_cell_angle_alpha                99.63(4)
_cell_angle_beta                 116.10(3)
_cell_angle_gamma                98.13(4)
_cell_formula_units_Z            2
_cell_length_a                   9.183(6)
_cell_length_b                   9.523(8)
_cell_length_c                   10.047(9)
_cell_measurement_reflns_used    4033
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.0058
_cell_measurement_theta_min      2.3380
_cell_volume                     754.6(11)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0627
_diffrn_reflns_av_unetI/netI     0.0598
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            14256
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.167
_diffrn_reflns_theta_min         2.236
_exptl_absorpt_coefficient_mu    0.073
_exptl_crystal_density_diffrn    1.234
_exptl_crystal_description       block
_exptl_crystal_F_000             292
_refine_diff_density_max         0.198
_refine_diff_density_min         -0.154
_refine_diff_density_rms         0.041
_refine_ls_extinction_coef       0.065(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   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         3247
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0785
_refine_ls_R_factor_gt           0.0439
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)+(0.0603P)²+0.0352P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1090
_refine_ls_wR_factor_ref         0.1225
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2229
_reflns_number_total             3247
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt00011g2.cif
_cod_data_source_block           m-3ph
_cod_database_code               7712615
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelxl_version_number           2013-2
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N001 N 0.69549(17) 0.54736(15) 0.16837(17) 0.0396(4) Uani 1 1 d . . . . .
C002 C 0.75914(18) 0.24916(15) 0.63118(17) 0.0253(3) Uani 1 1 d . . . . .
C003 C 0.61775(17) 0.08996(15) 0.30065(17) 0.0251(3) Uani 1 1 d . . . . .
C004 C 0.72123(17) 0.02878(15) 0.42818(17) 0.0246(3) Uani 1 1 d . . . . .
N005 N 1.1100(2) 0.72480(15) 0.95899(17) 0.0458(4) Uani 1 1 d . . . . .
C006 C 0.67780(18) 0.22838(15) 0.29119(17) 0.0264(3) Uani 1 1 d . . . . .
H006 H 0.7843 0.2832 0.3646 0.032 Uiso 1 1 calc R U . . .
C007 C 0.79026(17) 0.10513(15) 0.58307(17) 0.0254(3) Uani 1 1 d . . . . .
C008 C 0.45935(18) 0.00968(16) 0.18705(17) 0.0292(4) Uani 1 1 d . . . . .
H008 H 0.4181 -0.0840 0.1902 0.035 Uiso 1 1 calc R U . . .
C009 C 0.57978(18) 0.28549(15) 0.17284(17) 0.0268(4) Uani 1 1 d . . . . .
C00A C 0.75272(18) -0.10743(16) 0.39276(18) 0.0292(4) Uani 1 1 d . . . . .
H00A H 0.7062 -0.1594 0.2906 0.035 Uiso 1 1 calc R U . . .
C00B C 0.8634(2) 0.50173(16) 0.77719(18) 0.0311(4) Uani 1 1 d . . . . .
C00C C 0.64384(19) 0.43086(17) 0.16801(18) 0.0299(4) Uani 1 1 d . . . . .
C00D C 0.89220(19) 0.36783(16) 0.72961(17) 0.0279(4) Uani 1 1 d . . . . .
H00D H 1.0012 0.3577 0.7639 0.034 Uiso 1 1 calc R U . . .
C00E C 0.42059(19) 0.20554(16) 0.06138(17) 0.0300(4) Uani 1 1 d . . . . .
H00E H 0.3548 0.2445 -0.0170 0.036 Uiso 1 1 calc R U . . .
C00F C 0.59733(19) 0.26747(17) 0.58360(19) 0.0320(4) Uani 1 1 d . . . . .
H00F H 0.5066 0.1890 0.5176 0.038 Uiso 1 1 calc R U . . .
C00G C 0.85222(19) -0.16697(17) 0.5071(2) 0.0333(4) Uani 1 1 d . . . . .
H00G H 0.8732 -0.2576 0.4815 0.040 Uiso 1 1 calc R U . . .
C00H C 0.92023(19) -0.09178(17) 0.65922(19) 0.0353(4) Uani 1 1 d . . . . .
H00H H 0.9869 -0.1317 0.7362 0.042 Uiso 1 1 calc R U . . .
C00I C 0.88892(19) 0.04276(16) 0.69662(18) 0.0322(4) Uani 1 1 d . . . . .
H00I H 0.9344 0.0927 0.7993 0.039 Uiso 1 1 calc R U . . .
C00J C 0.36201(19) 0.06698(17) 0.06940(18) 0.0321(4) Uani 1 1 d . . . . .
H00J H 0.2562 0.0117 -0.0050 0.038 Uiso 1 1 calc R U . . .
C00K C 1.0026(2) 0.62482(17) 0.87894(19) 0.0347(4) Uani 1 1 d . . . . .
C00L C 0.5700(2) 0.40042(18) 0.6330(2) 0.0409(4) Uani 1 1 d . . . . .
H00L H 0.4612 0.4103 0.6012 0.049 Uiso 1 1 calc R U . . .
C00M C 0.7022(2) 0.51847(18) 0.7289(2) 0.0407(4) Uani 1 1 d . . . . .
H00M H 0.6836 0.6085 0.7609 0.049 Uiso 1 1 calc R U . . .
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'
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
C00D C002 C00F 118.41(15) . . ?
C00D C002 C007 120.14(14) . . ?
C00F C002 C007 121.42(14) . . ?
C006 C003 C008 118.23(15) . . ?
C006 C003 C004 120.80(14) . . ?
C008 C003 C004 120.97(13) . . ?
C00A C004 C007 118.89(14) . . ?
C00A C004 C003 118.92(14) . . ?
C007 C004 C003 122.18(14) . . ?
C009 C006 C003 120.48(14) . . ?
C009 C006 H006 119.8 . . ?
C003 C006 H006 119.8 . . ?
C00I C007 C004 119.18(15) . . ?
C00I C007 C002 118.39(15) . . ?
C004 C007 C002 122.42(14) . . ?
C00J C008 C003 121.11(14) . . ?
C00J C008 H008 119.4 . . ?
C003 C008 H008 119.4 . . ?
C00E C009 C006 120.87(14) . . ?
C00E C009 C00C 119.86(15) . . ?
C006 C009 C00C 119.25(14) . . ?
C00G C00A C004 121.07(16) . . ?
C00G C00A H00A 119.5 . . ?
C004 C00A H00A 119.5 . . ?
C00M C00B C00D 120.73(15) . . ?
C00M C00B C00K 119.37(15) . . ?
C00D C00B C00K 119.89(15) . . ?
N001 C00C C009 178.07(17) . . ?
C002 C00D C00B 120.26(15) . . ?
C002 C00D H00D 119.9 . . ?
C00B C00D H00D 119.9 . . ?
C00J C00E C009 118.63(15) . . ?
C00J C00E H00E 120.7 . . ?
C009 C00E H00E 120.7 . . ?
C00L C00F C002 120.91(15) . . ?
C00L C00F H00F 119.5 . . ?
C002 C00F H00F 119.5 . . ?
C00H C00G C00A 119.99(16) . . ?
C00H C00G H00G 120.0 . . ?
C00A C00G H00G 120.0 . . ?
C00I C00H C00G 119.76(15) . . ?
C00I C00H H00H 120.1 . . ?
C00G C00H H00H 120.1 . . ?
C00H C00I C007 121.10(16) . . ?
C00H C00I H00I 119.5 . . ?
C007 C00I H00I 119.5 . . ?
C00E C00J C008 120.66(15) . . ?
C00E C00J H00J 119.7 . . ?
C008 C00J H00J 119.7 . . ?
N005 C00K C00B 178.16(18) . . ?
C00M C00L C00F 120.51(16) . . ?
C00M C00L H00L 119.7 . . ?
C00F C00L H00L 119.7 . . ?
C00L C00M C00B 119.16(16) . . ?
C00L C00M H00M 120.4 . . ?
C00B C00M H00M 120.4 . . ?
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
N001 C00C 1.142(2) . ?
C002 C00D 1.386(2) . ?
C002 C00F 1.394(2) . ?
C002 C007 1.486(2) . ?
C003 C006 1.390(2) . ?
C003 C008 1.391(2) . ?
C003 C004 1.490(2) . ?
C004 C00A 1.391(2) . ?
C004 C007 1.405(2) . ?
N005 C00K 1.143(2) . ?
C006 C009 1.390(2) . ?
C006 H006 0.9300 . ?
C007 C00I 1.395(2) . ?
C008 C00J 1.385(2) . ?
C008 H008 0.9300 . ?
C009 C00E 1.389(2) . ?
C009 C00C 1.443(2) . ?
C00A C00G 1.385(2) . ?
C00A H00A 0.9300 . ?
C00B C00M 1.383(2) . ?
C00B C00D 1.388(2) . ?
C00B C00K 1.442(3) . ?
C00D H00D 0.9300 . ?
C00E C00J 1.382(2) . ?
C00E H00E 0.9300 . ?
C00F C00L 1.379(2) . ?
C00F H00F 0.9300 . ?
C00G C00H 1.380(3) . ?
C00G H00G 0.9300 . ?
C00H C00I 1.380(2) . ?
C00H H00H 0.9300 . ?
C00I H00I 0.9300 . ?
C00J H00J 0.9300 . ?
C00L C00M 1.375(3) . ?
C00L H00L 0.9300 . ?
C00M H00M 0.9300 . ?
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
C006 C003 C004 C00A -125.01(16) . . . . ?
C008 C003 C004 C00A 54.3(2) . . . . ?
C006 C003 C004 C007 54.0(2) . . . . ?
C008 C003 C004 C007 -126.70(16) . . . . ?
C008 C003 C006 C009 1.4(2) . . . . ?
C004 C003 C006 C009 -179.26(13) . . . . ?
C00A C004 C007 C00I 0.4(2) . . . . ?
C003 C004 C007 C00I -178.63(13) . . . . ?
C00A C004 C007 C002 -178.27(13) . . . . ?
C003 C004 C007 C002 2.7(2) . . . . ?
C00D C002 C007 C00I 54.28(19) . . . . ?
C00F C002 C007 C00I -123.48(16) . . . . ?
C00D C002 C007 C004 -127.07(16) . . . . ?
C00F C002 C007 C004 55.2(2) . . . . ?
C006 C003 C008 C00J -1.5(2) . . . . ?
C004 C003 C008 C00J 179.19(14) . . . . ?
C003 C006 C009 C00E -0.3(2) . . . . ?
C003 C006 C009 C00C 178.53(13) . . . . ?
C007 C004 C00A C00G -0.9(2) . . . . ?
C003 C004 C00A C00G 178.09(13) . . . . ?
C00F C002 C00D C00B -0.9(2) . . . . ?
C007 C002 C00D C00B -178.70(13) . . . . ?
C00M C00B C00D C002 0.8(2) . . . . ?
C00K C00B C00D C002 -179.67(14) . . . . ?
C006 C009 C00E C00J -0.7(2) . . . . ?
C00C C009 C00E C00J -179.58(14) . . . . ?
C00D C002 C00F C00L 0.1(2) . . . . ?
C007 C002 C00F C00L 177.86(14) . . . . ?
C004 C00A C00G C00H 0.8(2) . . . . ?
C00A C00G C00H C00I -0.1(2) . . . . ?
C00G C00H C00I C007 -0.4(2) . . . . ?
C004 C007 C00I C00H 0.3(2) . . . . ?
C002 C007 C00I C00H 179.01(13) . . . . ?
C009 C00E C00J C008 0.7(2) . . . . ?
C003 C008 C00J C00E 0.4(2) . . . . ?
C002 C00F C00L C00M 0.9(3) . . . . ?
C00F C00L C00M C00B -1.0(3) . . . . ?
C00D C00B C00M C00L 0.1(3) . . . . ?
C00K C00B C00M C00L -179.42(16) . . . . ?
