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_1548701
_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            'C36 H67 B10 Li O10'
_chemical_formula_weight         774.93
_space_group_crystal_system      triclinic
_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   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                87.270(6)
_cell_angle_beta                 75.356(6)
_cell_angle_gamma                88.638(6)
_cell_formula_units_Z            2
_cell_length_a                   11.9668(12)
_cell_length_b                   12.4954(12)
_cell_length_c                   14.9348(15)
_cell_measurement_reflns_used    101
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      15
_cell_volume                     2158.0(4)
_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      173(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_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 0.973
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_diffrn_reflns_limit_h_min       -14
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_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            46157
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_exptl_absorpt_coefficient_mu    0.079
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_exptl_absorpt_correction_T_min  0.6412
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
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_exptl_crystal_description       block
_exptl_crystal_F_000             832
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_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         7589
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_refine_ls_R_factor_all          0.1902
_refine_ls_R_factor_gt           0.1105
_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^)+(0.1343P)^2^+5.7855P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2813
_refine_ls_wR_factor_ref         0.3299
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4001
_reflns_number_total             7589
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7sc04722c2.cif
_cod_data_source_block           4
_cod_depositor_comments
'Adding full bibliography for 1548696--1548701.cif.'
_cod_database_code               1548701
_shelx_estimated_absorpt_t_min   0.969
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_shelxl_version_number           2014/6
_shelx_res_checksum              23919