#------------------------------------------------------------------------------
#$Date: 2023-03-15 02:02:40 +0200 (Wed, 15 Mar 2023) $
#$Revision: 281879 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/26/7712618.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_7712618
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_moiety         'C20 H12 N2'
_chemical_formula_sum            'C20 H12 N2'
_chemical_formula_weight         280.32
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2yc'
_space_group_name_H-M_alt        'I 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2022-10-23
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2022-12-03 deposited with the CCDC.	2023-03-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.18(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.774(6)
_cell_length_b                   9.536(6)
_cell_length_c                   18.164(12)
_cell_measurement_reflns_used    3306
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      27.000
_cell_measurement_theta_min      2.416
_cell_volume                     1507.8(17)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0666
_diffrn_reflns_av_unetI/netI     0.0458
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            12198
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.150
_diffrn_reflns_theta_min         2.260
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.073
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6449
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1215 before and 0.0573 after correction.
The Ratio of minimum to maximum transmission is 0.8651.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear light white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.235
_exptl_crystal_description       plate
_exptl_crystal_F_000             584
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.168
_refine_diff_density_min         -0.208
_refine_diff_density_rms         0.039
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     100
_refine_ls_number_reflns         1672
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0713
_refine_ls_R_factor_gt           0.0424
_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)+(0.0488P)²+0.5613P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0967
_refine_ls_wR_factor_ref         0.1078
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1189
_reflns_number_total             1672
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt00011g2.cif
_cod_data_source_block           p-3ph
_cod_database_code               7712618
_shelx_shelxl_version_number     2018/3
_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.
;
_shelx_estimated_absorpt_t_max   0.993
_shelx_estimated_absorpt_t_min   0.985
_olex2_refinement_description
;
1.a Riding coordinates:
 C009(H009), C00B(H00B), C00D(H00D), C00H(H00H), C00I(H00I)
1.b Aromatic/amide H refined with riding coordinates:
 C004(H004)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z+1/2'
'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_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 0.55002(17) 0.82321(13) 0.48307(7) 0.0441(4) Uani 1 1 d . . . . .
C003 C 0.50553(14) 0.20453(13) 0.28913(7) 0.0238(3) Uani 1 1 d . . . . .
C004 C 0.50910(15) 0.07667(13) 0.32670(7) 0.0270(3) Uani 1 1 d . . . . .
H004 H 0.515249 0.075826 0.378185 0.032 Uiso 1 1 calc R U . . .
C005 C 0.51327(15) 0.33776(13) 0.33217(7) 0.0247(3) Uani 1 1 d . . . . .
C009 C 0.63726(16) 0.36340(14) 0.38645(7) 0.0280(3) Uani 1 1 d . . . . .
H009 H 0.713147 0.295642 0.396433 0.034 Uiso 1 1 d R U . . .
C00A C 0.53333(16) 0.58740(14) 0.41196(7) 0.0279(3) Uani 1 1 d . . . . .
C00B C 0.39788(15) 0.43867(13) 0.31919(7) 0.0272(3) Uani 1 1 d . . . . .
H00B H 0.314335 0.422653 0.283366 0.033 Uiso 1 1 d R U . . .
C00D C 0.64890(16) 0.48770(14) 0.42567(7) 0.0301(3) Uani 1 1 d . . . . .
H00D H 0.733023 0.504543 0.461008 0.036 Uiso 1 1 d R U . . .
C00H C 0.40669(16) 0.56206(14) 0.35905(8) 0.0291(3) Uani 1 1 d . . . . .
H00H H 0.328560 0.628127 0.350611 0.035 Uiso 1 1 d R U . . .
C00I C 0.50358(16) -0.04881(14) 0.28826(8) 0.0294(3) Uani 1 1 d . . . . .
H00I H 0.504454 -0.133383 0.313888 0.035 Uiso 1 1 d R U . . .
C00K C 0.54335(17) 0.71811(15) 0.45224(8) 0.0323(4) Uani 1 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'
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
C003 C003 C005 121.41(7) 2_655 . ?
C004 C003 C003 119.11(8) . 2_655 ?
C004 C003 C005 119.47(12) . . ?
C003 C004 H004 119.6 . . ?
C00I C004 C003 120.78(13) . . ?
C00I C004 H004 119.6 . . ?
C009 C005 C003 120.06(12) . . ?
C00B C005 C003 121.02(12) . . ?
C00B C005 C009 118.93(13) . . ?
C005 C009 H009 119.5 . . ?
C00D C009 C005 121.07(13) . . ?
C00D C009 H009 119.4 . . ?
C00D C00A C00H 120.33(13) . . ?
C00D C00A C00K 120.23(13) . . ?
C00H C00A C00K 119.44(12) . . ?
C005 C00B H00B 119.8 . . ?
C00H C00B C005 120.53(12) . . ?
C00H C00B H00B 119.7 . . ?
C009 C00D C00A 119.33(13) . . ?
C009 C00D H00D 120.4 . . ?
C00A C00D H00D 120.3 . . ?
C00A C00H H00H 120.2 . . ?
C00B C00H C00A 119.79(12) . . ?
C00B C00H H00H 120.0 . . ?
C004 C00I C00I 120.10(8) . 2_655 ?
C004 C00I H00I 120.0 . . ?
C00I C00I H00I 119.9 2_655 . ?
N001 C00K C00A 178.71(15) . . ?
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 C00K 1.1460(18) . ?
C003 C003 1.413(3) 2_655 ?
C003 C004 1.3957(19) . ?
C003 C005 1.4888(19) . ?
C004 H004 0.9300 . ?
C004 C00I 1.3832(19) . ?
C005 C009 1.395(2) . ?
C005 C00B 1.3953(19) . ?
C009 H009 0.9293 . ?
C009 C00D 1.380(2) . ?
C00A C00D 1.390(2) . ?
C00A C00H 1.396(2) . ?
C00A C00K 1.442(2) . ?
C00B H00B 0.9299 . ?
C00B C00H 1.3786(19) . ?
C00D H00D 0.9296 . ?
C00H H00H 0.9296 . ?
C00I C00I 1.383(3) 2_655 ?
C00I H00I 0.9307 . ?
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
C003 C003 C004 C00I 0.7(2) 2_655 . . . ?
C003 C003 C005 C009 -122.74(17) 2_655 . . . ?
C003 C003 C005 C00B 57.2(2) 2_655 . . . ?
C003 C004 C00I C00I 0.8(2) . . . 2_655 ?
C003 C005 C009 C00D 178.28(12) . . . . ?
C003 C005 C00B C00H -179.60(12) . . . . ?
C004 C003 C005 C009 57.33(17) . . . . ?
C004 C003 C005 C00B -122.69(14) . . . . ?
C005 C003 C004 C00I -179.37(12) . . . . ?
C005 C009 C00D C00A 1.5(2) . . . . ?
C005 C00B C00H C00A 1.1(2) . . . . ?
C009 C005 C00B C00H 0.38(19) . . . . ?
C00B C005 C009 C00D -1.7(2) . . . . ?
C00D C00A C00H C00B -1.3(2) . . . . ?
C00H C00A C00D C009 0.0(2) . . . . ?
C00K C00A C00D C009 -179.90(12) . . . . ?
C00K C00A C00H C00B 178.60(12) . . . . ?
