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_1571441
_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            'C25 H36 B21 Br Cl2'
_chemical_formula_weight         714.36
_chemical_name_systematic        BrB2NpoCb2
_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   geom
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2019/1
_audit_update_record
;
2024-02-09 deposited with the CCDC.	2024-04-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.611(2)
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_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.31
_cell_measurement_theta_min      2.29
_cell_volume                     3516.3(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0532
_diffrn_reflns_av_unetI/netI     0.0198
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
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_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            98107
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.681
_diffrn_reflns_theta_min         2.173
_exptl_absorpt_coefficient_mu    1.343
_exptl_absorpt_correction_T_max  0.665
_exptl_absorpt_correction_T_min  0.386
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADabs
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_description       plate
_exptl_crystal_F_000             1440
_exptl_crystal_recrystallization_method
'vapor diffusion by dichloromethane solution into toluene'
_exptl_crystal_size_max          0.644
_exptl_crystal_size_mid          0.292
_exptl_crystal_size_min          0.150
_refine_diff_density_max         1.226
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_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         6666
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0634
_refine_ls_R_factor_gt           0.0532
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0837P)^2^+8.4774P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1512
_refine_ls_wR_factor_ref         0.1636
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5709
_reflns_number_total             6666
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4sc00990h2.cif
_cod_data_source_block           BrB2NpoCb2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'MULTI-SCAN' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

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               1571441
_shelx_shelxl_version_number     2019/1
_shelx_estimated_absorpt_t_min   0.478
_shelx_estimated_absorpt_t_max   0.824
_shelx_res_checksum              36020