meso-Carbazole decorated BODIPYs – an electron donor–acceptor system with excellent fluorosolvato/vapochromic behavior, aggregation-induced emission, and antileishmanial activity
Mathew, Diana; Sasidharan, Santanu; Saudagar, Prakash; Sujatha, Subramaniam; Parameswaran, Pattiyil; New Journal of Chemistry 47 (2023) 8277–8290; doi:10.1039/D3NJ00747B

data_7062392
_publ_section_title
;
 meso-Carbazole decorated BODIPYs -- an electron donor--acceptor system
 with excellent fluorosolvato/vapochromic behavior, aggregation-induced
 emission, and antileishmanial activity
;
_journal_issue                   17
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              8277
_journal_page_last               8290
_journal_paper_doi               10.1039/D3NJ00747B
_journal_volume                  47
_journal_year                    2023
_chemical_formula_moiety         'C23 H18 B F2 N3'
_chemical_formula_sum            'C23 H18 B F2 N3'
_chemical_formula_weight         385.21
_space_group_crystal_system      monoclinic
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_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
;
2023-02-06 deposited with the CCDC.	2023-03-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.426(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.8926(4)
_cell_length_b                   18.2905(10)
_cell_length_c                   7.7364(7)
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_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      20.45
_cell_measurement_theta_min      2.23
_cell_volume                     1939.3(2)
_computing_cell_refinement       'APEX3/SAINT (Bruker, 2004)'
_computing_data_collection       'APEX3 (Bruker, 2004)'
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_computing_molecular_graphics
'ORTEP3 (Farrugia, 1997) and Mercury (Bruno et al., 2002)'
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_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker axs kappa apex2 CCD Diffractometer'
_diffrn_measurement_method       '\w and \f scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1223
_diffrn_reflns_av_unetI/netI     0.0818
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
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_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
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_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.994
_diffrn_reflns_theta_max         24.994
_diffrn_reflns_theta_min         2.227
_exptl_absorpt_coefficient_mu    0.092
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_exptl_absorpt_correction_T_min  0.4933
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2004)'
_exptl_crystal_colour            red
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_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.181
_refine_diff_density_min         -0.213
_refine_diff_density_rms         0.045
_refine_ls_extinction_coef       0.0107(15)
_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   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     264
_refine_ls_number_reflns         3424
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.1193
_refine_ls_R_factor_gt           0.0487
_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^)+(0.0544P)^2^+0.4794P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1089
_refine_ls_wR_factor_ref         0.1479
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1857
_reflns_number_total             3424
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3nj00747b2.cif
_cod_data_source_block           shelx
_cod_depositor_comments          'Adding full bibliography for 7062392.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7062392
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.986
_shelx_estimated_absorpt_t_max   0.991
_shelx_res_checksum              83447
_shelx_hkl_checksum              29980