Conductance of <i>o</i>-carborane-based wires with different substitution patterns.
Xu, Shi-Nuo; Zheng, Yan; Ye, Jing-Yao; Chen, Zhong-Yang; Yan, Jian-Feng; Geng, Yan-Hou; Hong, Wenjing; Yuan, Yao-Feng; Dalton transactions (Cambridge, England : 2003)  (2023) –; doi:10.1039/d3dt00011g

data_7712616
_publ_section_title
;
 Conductance of <i>o</i>-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         'C16 H18 B10 N2'
_chemical_formula_sum            'C16 H18 B10 N2'
_chemical_formula_weight         346.42
_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_date             2022-11-30
_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                104.041(2)
_cell_angle_beta                 91.846(2)
_cell_angle_gamma                108.764(3)
_cell_formula_units_Z            2
_cell_length_a                   8.1494(6)
_cell_length_b                   10.0960(8)
_cell_length_c                   12.6685(9)
_cell_measurement_reflns_used    7681
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.0023
_cell_measurement_theta_min      2.3878
_cell_volume                     950.51(12)
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2013/2 (Sheldrick, 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0484
_diffrn_reflns_av_unetI/netI     0.0341
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            21097
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.054
_diffrn_reflns_theta_min         2.211
_exptl_absorpt_coefficient_mu    0.063
_exptl_crystal_density_diffrn    1.210
_exptl_crystal_description       block
_exptl_crystal_F_000             356
_refine_diff_density_max         0.228
_refine_diff_density_min         -0.227
_refine_diff_density_rms         0.042
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         3355
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0555
_refine_ls_R_factor_gt           0.0426
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0573P)^2^+0.3431P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1091
_refine_ls_wR_factor_ref         0.1156
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2741
_reflns_number_total             3355
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt00011g2.cif
_cod_data_source_block           o-OCB
_cod_database_code               7712616
_shelxl_version_number           2013-2
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00B(H00B), C00C(H00C), C00D(H00D), C00E(H00E), C00F(H00F), C00G(H00G),
 C00H(H00H), C00I(H00I)
2.b Boron cage BH refined with riding coordinates:
 B00J(H00J), B00K(H00K), B00L(H00L), B00M(H00M), B00N(H00N), B00O(H00O),
 B00P(H00P), B00Q(H00Q), B00R(H00R), B00S(H00S)
;
_shelx_res_checksum              16551
_olex2_submission_special_instructions 'No special instructions were received'