Fine-tuning the photophysical properties of thermally activated delayed fluorescent emitters using torsion angles: high performance sky-blue OLEDs
Zhan, Lisi; Xiang, Yepeng; Chen, Zhanxiang; Wu, Kailong; Gong, Shaolong; Xie, Guohua; Yang, Chuluo; Journal of Materials Chemistry C 7 (2019) 13953–; doi:10.1039/C9TC04804A

data_7238021
_publ_section_title
;
 Fine-tuning the photophysical properties of thermally activated delayed
 fluorescent emitters using torsion angles: high performance sky-blue
 OLEDs
;
_journal_issue                   44
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              13953
_journal_paper_doi               10.1039/C9TC04804A
_journal_volume                  7
_journal_year                    2019
_chemical_formula_moiety         'C42 H36 N2 O2 S'
_chemical_formula_sum            'C42 H36 N2 O2 S'
_chemical_formula_weight         632.79
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2019-04-23
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-05-21 deposited with the CCDC.	2019-10-16 downloaded from the CCDC.
;
_cell_angle_alpha                88.355(4)
_cell_angle_beta                 89.920(4)
_cell_angle_gamma                86.340(4)
_cell_formula_units_Z            4
_cell_length_a                   12.9444(6)
_cell_length_b                   12.9605(6)
_cell_length_c                   20.6567(10)
_cell_measurement_reflns_used    11896
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      73.5170
_cell_measurement_theta_min      2.0840
_cell_volume                     3457.0(3)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_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      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.966
_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    -51.00  19.00   1.00    1.00    --  -40.98  38.00 -30.00   70
  2  \w    -96.00  -7.00   1.00    1.00    --  -40.98 125.00   0.00   89
  3  \w     30.00  78.00   1.00    1.00    --   40.98-125.00 -90.00   48
  4  \w     31.00  57.00   1.00    1.00    --   40.98-125.00-180.00   26
  5  \w     73.00 106.00   1.00    1.00    --  106.95 -94.00 -90.00   33
  6  \w     76.00 116.00   1.00    1.00    --  106.95-125.00-120.00   40
  7  \w     39.00 120.00   1.00    1.00    --  106.95 -61.00 -60.00   81
  8  \w     83.00 121.00   1.00    1.00    --  106.95-125.00  60.00   38
  9  \w     52.00  78.00   1.00    1.00    --  106.95-125.00  60.00   26
 10  \w     32.00 129.00   1.00    1.00    --  106.95 -77.00  60.00   97
 11  \w     90.00 178.00   1.00    1.00    --  106.95  45.00-120.00   88
 12  \w     92.00 118.00   1.00    1.00    --  106.95  45.00  60.00   26
 13  \w    148.00 173.00   1.00    1.00    --  106.95  45.00  60.00   25
 14  \w     42.00  68.00   1.00    1.00    --  106.95 -94.00 -90.00   26
 15  \w     35.00 134.00   1.00    1.00    --  106.95 -61.00-180.00   99
 16  \w     28.00 156.00   1.00    1.00    --  106.95 -15.00-120.00  128
 17  \w     37.00 126.00   1.00    1.00    --  106.95 -30.00  60.00   89
 18  \w   -119.00  45.00   1.00    1.00    --  -40.98   0.00 -90.00  164
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0733227000
_diffrn_orient_matrix_UB_12      -0.0795799000
_diffrn_orient_matrix_UB_13      0.0273587000
_diffrn_orient_matrix_UB_21      -0.0654480000
_diffrn_orient_matrix_UB_22      0.0873953000
_diffrn_orient_matrix_UB_23      0.0326065000
_diffrn_orient_matrix_UB_31      -0.0675455000
_diffrn_orient_matrix_UB_32      0.0151066000
_diffrn_orient_matrix_UB_33      -0.0612822000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0387
_diffrn_reflns_av_unetI/netI     0.0517
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            25004
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.936
_diffrn_reflns_theta_min         2.140
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.125
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.92783
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.216
_exptl_crystal_description       block
_exptl_crystal_F_000             1336
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.292
_refine_diff_density_min         -0.557
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     855
_refine_ls_number_reflns         13535
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0525
_refine_ls_R_factor_gt           0.0439
_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^)+(0.0519P)^2^+1.1846P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1130
_refine_ls_wR_factor_ref         0.1194
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11487
_reflns_number_total             13535
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9tc04804a2.cif
_cod_data_source_block           zls-2
_cod_database_code               7238021
_shelx_shelxl_version_number     2018/3
_reflns_odcompleteness_completeness 99.99
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C38(H38), C00J(H00J), C00L(H00L), C18(H18), C00S(H00S), C00W(H00W),
 C011(H011), C2(H2), C27(H27), C37(H37), C3(H3), C28(H28), C019(H019), C30(H30),
  C36(H36), C19(H19), C35(H35), C01G(H01G), C21(H21), C16(H16), C01L(H01L),
 C15(H15), C23(H23), C4(H4), C10(H10), C29(H29), C01S(H01S), C01T(H01T),
 C24(H24), C5(H5), C22(H22), C01X(H01X), C01Y(H01Y), C01Z(H01Z), C020(H020),
 C021(H021), C023(H023), C13(H13), C026(H026), C027(H027), C028(H028),
 C02B(H02G), C11(H11), C02D(H02H), C02E(H02I), C02G(H02J), C12(H12), C02I(H02K)
2.b Idealised Me refined as rotating group:
 C025(H02A,H02B,H02C), C02A(H02D,H02E,H02F), C40(H40A,H40B,H40C), C02J(H02R,
 H02S,H02T), C02K(H02U,H02V,H02W), C39(H39A,H39B,H39C), C02M(H02L,H02M,H02N),
 C02N(H02O,H02P,H02Q)
;
_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 1.215
_oxdiff_exptl_absorpt_empirical_full_min 0.665