Bis-subporphyrin-like boron(iii) complexes derived from indolo[2,3-<i>a</i>]carbazole-based cyclic bis-BODIPYs exhibiting persistent helical chirality.
Spergen, Aswini; Bal, Pranav V.; Khan Shameer Shameem, Asif; Joshy, Arun; Nambiar, Anjana P.; Andrews, Alex P.; Sabapathi, Gokulnath; Chemical science 16 (2025) 19164–19171; doi:10.1039/d5sc04279h

data_1575787
_publ_section_title
;
 Bis-subporphyrin-like boron(iii) complexes derived from
 indolo[2,3-<i>a</i>]carbazole-based cyclic bis-BODIPYs exhibiting
 persistent helical chirality.
;
_journal_issue                   41
_journal_name_full               'Chemical science'
_journal_page_first              19164
_journal_page_last               19171
_journal_paper_doi               10.1039/d5sc04279h
_journal_volume                  16
_journal_year                    2025
_chemical_formula_moiety         'C88 H80 B2 F2 N8'
_chemical_formula_sum            'C88 H80 B2 F2 N8'
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_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2025-04-02 deposited with the CCDC.	2025-09-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 110.730(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
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_cell_length_c                   30.332(4)
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_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      18.70
_cell_measurement_theta_min      2.22
_cell_volume                     15744(3)
_computing_cell_refinement       'APEX3/SAINT (Br uker, 2016)'
_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2016)'
_computing_molecular_graphics    'ORTEP3- 2014.1(Farrugia, 1997) '
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      140(2)
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_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker KAPPA APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1367
_diffrn_reflns_av_unetI/netI     0.1343
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            79481
_diffrn_reflns_point_group_measured_fraction_full 0.999
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_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.334
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.068
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.105
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_exptl_crystal_density_method    none
_exptl_crystal_description       block
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_exptl_crystal_size_max          0.095
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_exptl_crystal_size_min          0.068
_refine_diff_density_max         0.485
_refine_diff_density_min         -0.396
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_refine_ls_extinction_coef       0.00086(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     970
_refine_ls_number_reflns         13856
_refine_ls_number_restraints     661
_refine_ls_restrained_S_all      0.993
_refine_ls_R_factor_all          0.2075
_refine_ls_R_factor_gt           0.0887
_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^)+(0.1678P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2308
_refine_ls_wR_factor_ref         0.3226
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5548
_reflns_number_total             13856
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc04279h2.cif
_cod_data_source_block           shelx_CCDC2
_cod_depositor_comments
'Adding full bibliography for 1575785--1575787.cif.'
_cod_original_cell_volume        15744(4)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1575787
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.994
_shelx_estimated_absorpt_t_max   0.995
_shelx_res_checksum              74000
_shelx_fab_checksum              40805