Synthesis, structure and aromaticity of carborane-fused carbo- and heterocycles.
Chan, Tek Long; Xie, Zuowei; Chemical science 9 (2018) 2284–2289; doi:10.1039/c7sc04722c

data_1548699
_publ_section_title
;
 Synthesis, structure and aromaticity of carborane-fused carbo- and
 heterocycles.
;
_journal_issue                   8
_journal_name_full               'Chemical science'
_journal_page_first              2284
_journal_page_last               2289
_journal_paper_doi               10.1039/c7sc04722c
_journal_volume                  9
_journal_year                    2018
_chemical_formula_sum            'C6 H17 B10 N'
_chemical_formula_weight         211.30
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2017-10-31 deposited with the CCDC.
2018-01-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.729(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_c                   13.3359(12)
_cell_measurement_reflns_used    63
_cell_measurement_temperature    296(2)
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_cell_measurement_theta_min      15
_cell_volume                     1286.0(2)
_computing_cell_refinement       'BRUKER KAPPA APEXII DUO DIFFRACTOMETER'
_computing_data_collection       'BRUKER KAPPA APEXII DUO DIFFRACTOMETER'
_computing_data_reduction        'BRUKER KAPPA APEXII DUO DIFFRACTOMETER'
_computing_molecular_graphics    'BRUKER SHELXTL'
_computing_publication_material  'BRUKER SHELXTL'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'BRUKER KAPPA APEXII DUO DIFFRACTOMETER'
_diffrn_measurement_method       'PHI & OMEGA SCAN'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_Laue_measured_fraction_full 0.996
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_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -14
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_diffrn_reflns_limit_k_min       -10
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_diffrn_reflns_number            8033
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_exptl_absorpt_coefficient_mu    0.051
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_exptl_absorpt_correction_T_min  0.6834
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
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_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         2315
_refine_ls_number_restraints     0
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_refine_ls_R_factor_all          0.1208
_refine_ls_R_factor_gt           0.0768
_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^)+(0.1241P)^2^+0.6681P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_Friedel_coverage         0.000
_reflns_number_gt                1450
_reflns_number_total             2315
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7sc04722c2.cif
_cod_data_source_block           17
_cod_depositor_comments
'Adding full bibliography for 1548696--1548701.cif.'
_cod_database_code               1548699
_shelx_estimated_absorpt_t_min   0.980
_shelx_estimated_absorpt_t_max   0.990
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