Carborane-arene fused boracyclic analogues of polycyclic aromatic hydrocarbons accessed by intramolecular borylation.
Li, Yijie; Tamizmani, Masilamani; Akram, Manjur O.; Martin, Caleb D.; Chemical science 15 (2024) 7568–7575; doi:10.1039/d4sc00990h

data_1571443
_publ_section_title
;
 Carborane-arene fused boracyclic analogues of polycyclic aromatic
 hydrocarbons accessed by intramolecular borylation.
;
_journal_issue                   20
_journal_name_full               'Chemical science'
_journal_page_first              7568
_journal_page_last               7575
_journal_paper_doi               10.1039/d4sc00990h
_journal_volume                  15
_journal_year                    2024
_chemical_formula_sum            'C18 H21 B11'
_chemical_formula_weight         356.26
_chemical_name_systematic        3
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2024-02-09 deposited with the CCDC.	2024-04-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_measurement_temperature    150(2)
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_cell_measurement_theta_min      2.20
_cell_volume                     1979.48(17)
_computing_cell_refinement       'Bruker SAINT'
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_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
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_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      150(2)
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_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
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_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            62530
_diffrn_reflns_point_group_measured_fraction_full 0.996
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_exptl_crystal_colour            colourless
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_exptl_crystal_description       block
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_exptl_crystal_recrystallization_method
'vapor diffusion by dichloromethane solution into toluene'
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0612P)^2^+1.0012P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1269
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_reflns_number_gt                3933
_reflns_number_total             4350
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4sc00990h2.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_atom_sites_solution_primary' value 'DIRECT METHODS' was
changed to 'direct'.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 1571438--1571443.cif.
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1571443
_shelx_estimated_absorpt_t_min   0.971
_shelx_estimated_absorpt_t_max   0.990
_shelxl_version_number           2013-3
_shelx_res_checksum              17334