Balancing charge-transfer strength and triplet states for deep-blue thermally activated delayed fluorescence with an unconventional electron rich dibenzothiophene acceptor
Huang, Rongjuan; Kukhta, Nadzeya A.; Ward, Jonathan S.; Danos, Andrew; Batsanov, Andrei S.; Bryce, Martin R.; Dias, Fernando B.; Journal of Materials Chemistry C 7 (2019) 13224–; doi:10.1039/C9TC02175B

data_7237862
_publ_section_title
;
 Balancing charge-transfer strength and triplet states for deep-blue
 thermally activated delayed fluorescence with an unconventional electron
 rich dibenzothiophene acceptor
;
_journal_issue                   42
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              13224
_journal_paper_doi               10.1039/C9TC02175B
_journal_volume                  7
_journal_year                    2019
_chemical_formula_moiety         'C42 H34 N2 S, C Cl2 D2'
_chemical_formula_sum            'C43 H34 Cl2 D2 N2 S'
_chemical_formula_weight         685.71
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2019-03-06
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-03-06 deposited with the CCDC.	2019-10-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.1232(15)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.1029(6)
_cell_length_b                   8.0200(4)
_cell_length_c                   36.8781(19)
_cell_measurement_reflns_used    9934
_cell_measurement_temperature    200
_cell_measurement_theta_max      24.00
_cell_measurement_theta_min      2.24
_cell_volume                     3534.3(3)
_computing_cell_refinement       'SAINT v8.38A (Bruker, 2017)'
_computing_data_collection       'APEX3 v.2016.1-0 (Bruker, 2016)'
_computing_data_reduction        'SAINT v8.38A (Bruker, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement
'ShelXL 2018/3 multi-CPU version (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS 2013/1 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200
_diffrn_detector                 'Bruker PHOTON 100 CMOS'
_diffrn_detector_area_resol_mean 10.4
_diffrn_detector_type            'CMOS sensor'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       '3-circle area detector diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       \w-scan
_diffrn_measurement_specimen_support 'MiTeGen loop'
_diffrn_radiation_monochromator  'focusing mirrors'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0517
_diffrn_reflns_av_unetI/netI     0.0434
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            34143
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.996
_diffrn_reflns_theta_max         24.996
_diffrn_reflns_theta_min         2.194
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\mS microsource'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.277
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9452
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; SADABS-2016/2 (Krause et al., 2015) was used for absorption correction. wR2(int) 
  was 0.1591 before and 0.0580 after correction. The Ratio of minimum to 
  maximum transmission is 0.9452. The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.289
_exptl_crystal_description       tablet
_exptl_crystal_F_000             1432
_exptl_crystal_preparation       Luminescent
_exptl_crystal_size_max          0.503
_exptl_crystal_size_mid          0.275
_exptl_crystal_size_min          0.062
_refine_diff_density_max         0.248
_refine_diff_density_min         -0.289
_refine_diff_density_rms         0.041
_refine_ls_extinction_coef       0.0032(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick, 2015)'
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     465
_refine_ls_number_reflns         6222
_refine_ls_number_restraints     17
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0832
_refine_ls_R_factor_gt           0.0495
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0403P)^2^+2.1131P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1025
_refine_ls_wR_factor_ref         0.1158
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4363
_reflns_number_total             6222
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9tc02175b2.cif
_cod_data_source_block           DAcDBT_17s188
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_database_code               7237862
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C32B-C31 \\sim C32A-C31 \\sim C33-C32A \\sim C33-C32B
 with sigma of 0.02
 C42A-C32A \\sim C41B-C32B \\sim C42B-C32B \\sim C41A-C32A
 with sigma of 0.02
 C30B-C29B \\sim C30A-C29A
 with sigma of 0.02
 C29B-C28B \\sim C29A-C28A
 with sigma of 0.02
 C28A-C27A \\sim C28B-C27B
 with sigma of 0.02
 C27A-C26 \\sim C27B-C26
 with sigma of 0.02
 C31-C30B \\sim C31-C30A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uiso(C32A) = Uiso(C32B)
Uiso(C27A) = Uiso(C27B)
Uanis(C29A) = Uanis(C29B)
Uanis(C30A) = Uanis(C30B)
Uiso(C28A) = Uiso(C28B)
4. Others
 Sof(C27B)=Sof(H27B)=Sof(C28B)=Sof(H28B)=Sof(C29B)=Sof(H29B)=Sof(C30B)=
 Sof(H30B)=Sof(C32B)=Sof(C41B)=Sof(H41D)=Sof(H41E)=Sof(H41F)=Sof(C42B)=
 Sof(H42A)=Sof(H42B)=Sof(H42C)=Sof(D43D)=Sof(D43C)=1-FVAR(1)
 Sof(C27A)=Sof(H27A)=Sof(C28A)=Sof(H28A)=Sof(C29A)=Sof(H29A)=Sof(C30A)=
 Sof(H30A)=Sof(C32A)=Sof(C41A)=Sof(H41A)=Sof(H41B)=Sof(H41C)=Sof(C42A)=
 Sof(H42D)=Sof(H42E)=Sof(H42F)=Sof(D43B)=Sof(D43A)=FVAR(1)
 Uiso(H39A)=Uiso(H39B)=Uiso(H39C)=FVAR(2)
 Uiso(H40A)=Uiso(H40B)=Uiso(H40C)=FVAR(3)
 Fixed Sof: Cl1A(0.7) Cl2A(0.7) Cl1B(0.3) Cl2B(0.3)
5.a Secondary CH2 refined with riding coordinates:
 C43(D43B,D43A), C43(D43D,D43C)
5.b Me refined with riding coordinates:
 C41A(H41A,H41B,H41C), C42A(H42D,H42E,H42F), C41B(H41D,H41E,H41F), C42B(H42A,
 H42B,H42C)
5.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C8(H8), C10(H10), C11(H11), C14(H14), C15(H15),
 C16(H16), C17(H17), C21(H21), C22(H22), C23(H23), C24(H24), C34(H34), C35(H35),
  C36(H36), C37(H37), C27A(H27A), C28A(H28A), C29A(H29A), C30A(H30A),
 C27B(H27B), C28B(H28B), C29B(H29B), C30B(H30B)
5.d Idealised Me refined as rotating group:
 C39(H39A,H39B,H39C), C40(H40A,H40B,H40C)
;
_shelx_res_checksum              27646
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_submission_special_instructions 'No special instructions were received'