Molecular design and functional outcomes of RTP and TADF traits in isomers
Chen, Meiling; Chen, Yuzhuo; Zhang, Ting; Zhang, Hua; Xiao, Zhiwen; Su, Zhongzhen; Wu, Yunan; RSC Advances 14 (2024) 32221–32228; doi:10.1039/D4RA05807K

data_7249457
_publ_section_title
;
 Molecular design and functional outcomes of RTP and TADF traits in
 isomers
;
_journal_issue                   44
_journal_name_full               'RSC Advances'
_journal_page_first              32221
_journal_page_last               32228
_journal_paper_doi               10.1039/D4RA05807K
_journal_volume                  14
_journal_year                    2024
_chemical_formula_moiety         'C33 H19 F3 N2 O2'
_chemical_formula_sum            'C33 H19 F3 N2 O2'
_chemical_formula_weight         532.50
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2019-01-16
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2024-05-04 deposited with the CCDC.	2024-10-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.146(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   26.4492(10)
_cell_length_b                   16.7231(6)
_cell_length_c                   5.3699(2)
_cell_measurement_reflns_used    4008
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      73.8320
_cell_measurement_theta_min      4.9960
_cell_volume                     2368.96(15)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2913
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.831
_diffrn_measured_fraction_theta_max 0.807
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w   -115.00 -21.00   1.00    3.00    --  -41.14 -38.00-150.00   94
  2  \w     24.00  68.00   1.00    3.00    --   41.14-125.00-180.00   44
  3  \w     24.00  64.00   1.00    3.00    --   41.14-125.00  90.00   40
  4  \w     31.00  96.00   1.00    3.00    --   41.14-125.00 -90.00   65
  5  \w     44.00  73.00   1.00   17.50    --  107.79 -45.00 120.00   29
  6  \w     92.00 134.00   1.00   17.50    --  107.79 -45.00 120.00   42
  7  \w     54.00  89.00   1.00   17.50    --  107.79-125.00 -30.00   35
  8  \w     32.00 132.00   1.00   17.50    --  107.79 -77.00  30.00  100
  9  \w     26.00 107.00   1.00   17.50    --  107.79 -94.00 -30.00   81
 10  \w     36.00 171.00   1.00   17.50    --  107.79   0.00  30.00  135
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0257837000
_diffrn_orient_matrix_UB_12      0.0187343000
_diffrn_orient_matrix_UB_13      -0.2600317000
_diffrn_orient_matrix_UB_21      -0.0412660000
_diffrn_orient_matrix_UB_22      -0.0625249000
_diffrn_orient_matrix_UB_23      0.0424515000
_diffrn_orient_matrix_UB_31      -0.0322583000
_diffrn_orient_matrix_UB_32      0.0650104000
_diffrn_orient_matrix_UB_33      0.1155818000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0801
_diffrn_reflns_av_unetI/netI     0.0622
_diffrn_reflns_Laue_measured_fraction_full 0.831
_diffrn_reflns_Laue_measured_fraction_max 0.807
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_number            7230
_diffrn_reflns_point_group_measured_fraction_full 0.831
_diffrn_reflns_point_group_measured_fraction_max 0.807
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.041
_diffrn_reflns_theta_min         8.693
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.916
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.58860
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.493
_exptl_crystal_description       block
_exptl_crystal_F_000             1096
_refine_diff_density_max         0.399
_refine_diff_density_min         -0.398
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         3890
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.1138
_refine_ls_R_factor_gt           0.0901
_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^)+(0.1124P)^2^+8.0088P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2456
_refine_ls_wR_factor_ref         0.2670
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3037
_reflns_number_total             3890
_reflns_threshold_expression     'I > 2\s(I)'
_twin_special_details
;
Component 2 rotated by 179.9912\% 
 around [-0.34 0.00 0.94] (reciprocal) or [-0.00 0.00 1.00] (direct)
;
_cod_data_source_file            d4ra05807k2.cif
_cod_data_source_block           19011507_twin1_hklf4
_cod_database_code               7249457
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'C H O N F'
_chemical_oxdiff_usercomment     X1
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C008(H008), C00F(H00F), C00H(H00H), C00J(H00J), C00K(H00K), C00L(H00L),
 C00M(H00M), C00O(H00O), C00Q(H00Q), C00S(H00S), C00T(H00T), C00U(H00U),
 C00W(H00W), C00X(H00X), C00Z(H00Z), C011(H011), C012(H012), C013(H013),
 C014(H014)
;
_shelx_res_checksum              60675
_shelx_hkl_checksum              57376
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.518
_oxdiff_exptl_absorpt_empirical_full_min 0.668
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               2