Synthesis, structure and DFT calculations of 1,2-N-substituted o-carboranes.
Pang, Ronglin; Li, Junxia; Cui, Zhongzheng; Zheng, Cheng; Li, Zhifang; Chen, Weifeng; Qi, Fan; Su, Li; Xiao, Xu-Qiong; Dalton transactions (Cambridge, England : 2003) 48 (2019) 7242–7248; doi:10.1039/c8dt04877k

data_7048724
_publ_section_title
;
 Synthesis, structure and DFT calculations of 1,2-N-substituted
 o-carboranes.
;
_journal_issue                   21
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7242
_journal_page_last               7248
_journal_paper_doi               10.1039/c8dt04877k
_journal_volume                  48
_journal_year                    2019
_chemical_formula_sum            'C18 H26 B10 N2'
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_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-01-16 deposited with the CCDC.
2019-01-24 downloaded from the CCDC.
;
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_cell_angle_gamma                90
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_cell_length_c                   22.271(5)
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_cell_measurement_theta_min      2.38
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_computing_cell_refinement       'Bruker SAINT'
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_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
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_diffrn_reflns_av_R_equivalents  0.0359
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_diffrn_reflns_Laue_measured_fraction_full 0.995
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_exptl_absorpt_correction_T_max  0.7456
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_exptl_absorpt_process_details   sadabs
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_refine_ls_R_factor_all          0.0962
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_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/[\s^2^(Fo^2^)+(0.0618P)^2^+0.2553P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1219
_refine_ls_wR_factor_ref         0.1470
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2985
_reflns_number_total             5087
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt04877k2.cif
_cod_data_source_block           compound2c
_cod_depositor_comments
'Adding full bibliography for 7048722--7048727.cif.'
_cod_original_cell_volume        2227.1(9)
_cod_database_code               7048724
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_shelx_res_checksum              28189