High-efficiency pure blue thermally activated delayed fluorescence emitters with a preferentially horizontal emitting dipole orientation via a spiro-linked double D–A molecular architecture
Zeng, Xuan; Pan, Kuan-Chung; Lee, Wei-Kai; Gong, Shaolong; Ni, Fan; Xiao, Xiao; Zeng, Weixuan; Xiang, Yepeng; Zhan, Lisi; Zhang, Yu; Wu, Chung-Chih; Yang, Chuluo; Journal of Materials Chemistry C 7 (2019) 10851–; doi:10.1039/C9TC03582F

data_7237943
_publ_section_title
;
 High-efficiency pure blue thermally activated delayed fluorescence
 emitters with a preferentially horizontal emitting dipole orientation via
 a spiro-linked double D--A molecular architecture
;
_journal_issue                   35
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              10851
_journal_paper_doi               10.1039/C9TC03582F
_journal_volume                  7
_journal_year                    2019
_chemical_formula_moiety         'C49 H34 N2 O4 S2, C H Cl3'
_chemical_formula_sum            'C50 H35 Cl3 N2 O4 S2'
_chemical_formula_weight         898.27
_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             2018-08-11
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2018-09-19 deposited with the CCDC.	2019-08-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.958(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.3771(3)
_cell_length_b                   37.6178(7)
_cell_length_c                   9.1884(2)
_cell_measurement_reflns_used    6336
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      73.3400
_cell_measurement_theta_min      2.3630
_cell_volume                     4133.15(16)
_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 10.5368
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.964
_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     14.00  78.50   0.75    0.75    --   40.98 -99.00 -90.00   86
  2  \w     26.00 108.50   0.75    0.75    --  106.95 -95.00 -90.00  110
  3  \w     79.00 105.25   0.75    0.75    --  106.95 -95.00-180.00   35
  4  \w     34.00  61.00   0.75    0.75    --  106.95 -95.00-180.00   36
  5  \w      6.00  50.25   0.75    0.75    --   40.98 -99.00-180.00   59
  6  \w     79.75 178.00   0.75    0.75    --  106.95  30.00-180.00  131
  7  \w    123.00 149.25   0.75    0.75    --  106.95  61.00 -60.00   35
  8  \w    120.00 174.00   0.75    0.75    --  106.95 111.00 -30.00   72
  9  \w    114.00 142.50   0.75    0.75    --  106.95 178.00-120.00   38
 10  \w    102.00 147.00   0.75    0.75    --  106.95 111.00   0.00   60
 11  \w    107.00 162.50   0.75    0.75    --  106.95 111.00 120.00   74
 12  \w     81.00 107.25   0.75    0.75    --  106.95  61.00 -60.00   35
 13  \w   -118.00 -27.25   0.75    0.75    --  -40.98 -19.00-120.00  121
;
_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      0.1052026000
_diffrn_orient_matrix_UB_12      0.0229042000
_diffrn_orient_matrix_UB_13      0.0126672000
_diffrn_orient_matrix_UB_21      -0.0705999000
_diffrn_orient_matrix_UB_22      0.0339503000
_diffrn_orient_matrix_UB_23      -0.0056274000
_diffrn_orient_matrix_UB_31      0.0233866000
_diffrn_orient_matrix_UB_32      -0.0005840000
_diffrn_orient_matrix_UB_33      0.1729756000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0504
_diffrn_reflns_av_unetI/netI     0.0602
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            16821
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.436
_diffrn_reflns_theta_min         2.349
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.362
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67229
_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    1.444
_exptl_crystal_description       block
_exptl_crystal_F_000             1856
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.429
_refine_diff_density_min         -0.410
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     550
_refine_ls_number_reflns         8036
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0637
_refine_ls_R_factor_gt           0.0518
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0830P)^2^+1.1884P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1334
_refine_ls_wR_factor_ref         0.1460
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6627
_reflns_number_total             8036
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9tc03582f2.cif
_cod_data_source_block           x_1
_cod_database_code               7237943
_shelx_shelxl_version_number     2018/3
_reflns_odcompleteness_completeness 99.04
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Ternary CH refined with riding coordinates:
 C50(H50)
2.b Aromatic/amide H refined with riding coordinates:
 C11(H11), C22(H22), C15(H15), C6(H6), C21(H21), C43(H43), C31(H31), C28(H28),
 C24(H24), C13(H13), C3(H3), C42(H42), C18(H18), C27(H27), C12(H12), C5(H5),
 C17(H17), C40(H40), C34(H34), C16(H16), C39(H39), C10(H10), C23(H23), C30(H30),
  C4(H4), C37(H37), C35(H35), C33(H33), C36(H36), C49(H49), C45(H45), C46(H46),
 C47(H47), C48(H48)
;
_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.321
_oxdiff_exptl_absorpt_empirical_full_min 0.623