Double intramolecular hydrogen transfer assisted dual emission in a carbazole-embedded porphyrin-like macrocycle.
Kalaiselvan, Arumugan; Spergen, Aswini; Krishna, Isukapalli Sai Vamsi; Reddy, Vennapusa Sivaranjana; Gokulnath, Sabapathi; Chemical communications (Cambridge, England) 57 (2021) 4420–4423; doi:10.1039/d1cc00868d

data_7128053
_publ_section_title
;
 Double intramolecular hydrogen transfer assisted dual emission in a
 carbazole-embedded porphyrin-like macrocycle.
;
_journal_issue                   36
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              4420
_journal_page_last               4423
_journal_paper_doi               10.1039/d1cc00868d
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         'C34 H32 N4'
_chemical_formula_sum            'C34 H32 N4'
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_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2021-01-29 deposited with the CCDC.	2021-03-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_angle_gamma                90
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_cell_measurement_theta_max      23.33
_cell_measurement_theta_min      2.33
_cell_volume                     2679.5(3)
_computing_cell_refinement       'APEX3/SAINT (Bruker, 2016)'
_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2016)'
_computing_molecular_graphics
'ORTEP3 (Farrugia, 1997) and Mercury (Bruno et al., 2002)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'
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_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.999
_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  0.0460
_diffrn_reflns_av_unetI/netI     0.0356
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_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
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_diffrn_reflns_limit_k_min       -12
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_diffrn_reflns_number            39985
_diffrn_reflns_point_group_measured_fraction_full 0.999
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         2.330
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.073
_exptl_absorpt_correction_T_max  0.987
_exptl_absorpt_correction_T_min  0.982
_exptl_absorpt_correction_type   multi-scan
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_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.231
_exptl_crystal_density_meas      1.230
_exptl_crystal_density_method    NONE
_exptl_crystal_description       block
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_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.230
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_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         5271
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.1050
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_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^)+(0.0655P)^2^+0.7720P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1252
_refine_ls_wR_factor_ref         0.1613
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3054
_reflns_number_total             5271
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1cc00868d2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7128053--7128055.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7128053
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.982
_shelx_estimated_absorpt_t_max   0.987
_shelx_res_checksum              74737