Modulation of Δ<i>E</i><sub>ST</sub> and room temperature phosphorescence in carbazole derivatives.
Barhate, Komal Vasant; Wadawale, Amey P.; Chandrakumar, K. R. S.; Agarwal, Neeraj; Chemical communications (Cambridge, England) 60 (2024) 1408–1411; doi:10.1039/d3cc05119f

data_7132564
_publ_section_title
;
 Modulation of &#x394;<i>E</i><sub>ST</sub> and room temperature
 phosphorescence in carbazole derivatives.
;
_journal_issue                   11
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              1408
_journal_page_last               1411
_journal_paper_doi               10.1039/d3cc05119f
_journal_volume                  60
_journal_year                    2024
_chemical_formula_sum            'C34 H21 F6 N O'
_chemical_formula_weight         573.52
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_Hall           'P 2c -2ac'
_space_group_name_H-M_alt        'P c a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2023-10-05 deposited with the CCDC.	2024-01-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   27.071(9)
_cell_length_b                   13.5223(6)
_cell_length_c                   7.5005(4)
_cell_measurement_reflns_used    16742
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      76.7700
_cell_measurement_theta_min      3.2450
_cell_volume                     2745.6(9)
_computing_cell_refinement       'CrysAlisPro 1.171.40.57a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.57a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.57a (Rigaku OD, 2019)'
_computing_molecular_graphics    'ORTEP-3 for windws'
_computing_publication_material  'WinGX 2021.3'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0784
_diffrn_reflns_av_unetI/netI     0.0520
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            26690
_diffrn_reflns_point_group_measured_fraction_full 0.830
_diffrn_reflns_point_group_measured_fraction_max 0.807
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.848
_diffrn_reflns_theta_min         3.265
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.952
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.92690
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.57a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.387
_exptl_crystal_description       plate
_exptl_crystal_F_000             1176
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.472
_refine_diff_density_min         -0.477
_refine_diff_density_rms         0.120
_refine_ls_abs_structure_details
;
 Flack x determined using 1222 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.13(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.301
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     399
_refine_ls_number_reflns         4748
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.300
_refine_ls_R_factor_all          0.0874
_refine_ls_R_factor_gt           0.0651
_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^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2021
_refine_ls_wR_factor_ref         0.2847
_reflns_Friedel_coverage         0.513
_reflns_Friedel_fraction_full    0.629
_reflns_Friedel_fraction_max     0.595
_reflns_number_gt                4183
_reflns_number_total             4748
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3cc05119f5.cif
_cod_data_source_block           DI-CF3-Acph
_cod_depositor_comments
'Adding full bibliography for 7132564--7132565.cif.'
_cod_original_cell_volume        2745.6(10)
_cod_database_code               7132564
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.870
_shelx_estimated_absorpt_t_max   0.981
_oxdiff_exptl_absorpt_empirical_full_min 0.562
_oxdiff_exptl_absorpt_empirical_full_max 2.037
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_shelx_res_checksum              97183
_shelx_hkl_checksum              9150