BNB-doped phenalenyls - aromaticity switch upon one-electron reduction.
Crumbach, Merian; Ayhan, Ozan; Fritze, Lars; Sprenger, Jan A. P.; Zapf, Ludwig; Finze, Maik; Helten, Holger; Chemical communications (Cambridge, England) 57 (2021) 2408–2411; doi:10.1039/d0cc07671f

data_7127892
_publ_section_title
;
 BNB-doped phenalenyls - aromaticity switch upon one-electron reduction.
;
_journal_issue                   19
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              2408
_journal_page_last               2411
_journal_paper_doi               10.1039/d0cc07671f
_journal_volume                  57
_journal_year                    2021
_chemical_formula_sum            'C43 H58.68 B2 N'
_chemical_formula_weight         611.21
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-08-17 deposited with the CCDC.	2021-01-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.749(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   25.774(3)
_cell_length_b                   17.2923(18)
_cell_length_c                   17.0060(18)
_cell_measurement_reflns_used    1567
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      17.95
_cell_measurement_theta_min      2.27
_cell_volume                     7570.7(14)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       'APEX2 ver. 2014.9 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  'multilayer optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1480
_diffrn_reflns_av_unetI/netI     0.1382
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            63766
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.371
_diffrn_reflns_theta_max         25.371
_diffrn_reflns_theta_min         0.791
_exptl_absorpt_coefficient_mu    0.060
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6487
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.1636 before and 0.0771 after correction.
The Ratio of minimum to maximum transmission is 0.8705.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.072
_exptl_crystal_description       plate
_exptl_crystal_F_000             2669
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.386
_refine_diff_density_min         -0.291
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     957
_refine_ls_number_reflns         13877
_refine_ls_number_restraints     489
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.1529
_refine_ls_R_factor_gt           0.0694
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0548P)^2^+1.6117P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1473
_refine_ls_wR_factor_ref         0.1824
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7180
_reflns_number_total             13877
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cc07671f2.cif
_cod_data_source_block           m18_a19x
_cod_depositor_comments
'Adding full bibliography for 7127892--7127893.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7127892
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              68665
_shelx_hkl_checksum              89311