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_7048723
_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            'C16 H24 B10 Cl2 N2'
_chemical_formula_weight         423.37
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_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -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_length_b                   11.6224(18)
_cell_length_c                   13.104(2)
_cell_measurement_reflns_used    4425
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.44
_cell_measurement_theta_min      2.28
_cell_volume                     1111.3(3)
_computing_cell_refinement       'Bruker SAINT'
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_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0185
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_diffrn_reflns_Laue_measured_fraction_full 0.991
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_diffrn_reflns_number            8385
_diffrn_reflns_point_group_measured_fraction_full 0.991
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_exptl_absorpt_correction_T_max  0.7456
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
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_refine_ls_number_reflns         5046
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0664
_refine_ls_R_factor_gt           0.0555
_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^)+(0.0960P)^2^+0.4816P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1610
_refine_ls_wR_factor_ref         0.1736
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4109
_reflns_number_total             5046
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt04877k2.cif
_cod_data_source_block           compound3b
_cod_depositor_comments
'Adding full bibliography for 7048722--7048727.cif.'
_cod_database_code               7048723
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.929
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