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_7237859
_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             2017-07-21
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2017.07.20 svn.r3457 for OlexSys, GUI svn.r5370)
;
_audit_update_record
;
2019-03-06 deposited with the CCDC.	2019-10-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.3094(16)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   24.0937(12)
_cell_length_b                   7.9916(4)
_cell_length_c                   36.7515(18)
_cell_measurement_reflns_used    9901
_cell_measurement_temperature    120
_cell_measurement_theta_max      30.12
_cell_measurement_theta_min      2.54
_cell_volume                     6983.2(6)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2016)'
_computing_data_collection       'APEX3 v.2016.1-0 (Bruker, 2016)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2016/6 multi-CPU (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS 2013/1 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean 10.4
_diffrn_detector_type            'Bruker PHOTON 100 CMOS'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       '3-circle area detector diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0643
_diffrn_reflns_av_unetI/netI     0.0419
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            88992
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.681
_diffrn_reflns_theta_min         2.010
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\mS microsource'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.280
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9651
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; SADABS-2014/5 (Krause et al.,  2015) was used for absorption correction. wR2(int) 
  was 0.1508 before and 0.0549 after correction. The Ratio of minimum to 
  maximum transmission is 0.9651. The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.304
_exptl_crystal_description       lathe
_exptl_crystal_F_000             2864
_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         0.344
_refine_diff_density_min         -0.514
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     903
_refine_ls_number_reflns         13247
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0769
_refine_ls_R_factor_gt           0.0467
_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^)+(0.0480P)^2^+4.6830P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1024
_refine_ls_wR_factor_ref         0.1140
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9504
_reflns_number_total             13247
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9tc02175b2.cif
_cod_data_source_block           DAcDBT_17s183
_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               7237859
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_max   0.983
_shelx_estimated_absorpt_t_min   0.872
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
2. Rigid body (RIGU) restrains
 C43', Cl1', Cl2', Cl1", Cl2"
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3. Others
 Uiso(H39A)=Uiso(H39B)=Uiso(H39C)=FVAR(1)
 Uiso(H40A)=Uiso(H40B)=Uiso(H40C)=FVAR(2)
 Uiso(H41A)=Uiso(H41B)=Uiso(H41C)=FVAR(3)
 Uiso(H42A)=Uiso(H42B)=Uiso(H42C)=FVAR(4)
 Uiso(H39D)=Uiso(H39E)=Uiso(H39F)=FVAR(5)
 Uiso(H40D)=Uiso(H40E)=Uiso(H40F)=FVAR(6)
 Uiso(H41D)=Uiso(H41E)=Uiso(H41F)=FVAR(7)
 Uiso(H42D)=Uiso(H42E)=Uiso(H42F)=FVAR(8)
 Fixed Sof: D43A(0.85) D43B(0.85) D43C(0.15) D43D(0.15) Cl1'(0.85) Cl2'(0.85)
 Cl1"(0.15) Cl2"(0.15) Cl1(0.94) Cl1A(0.06)
4.a Secondary CH2 refined with riding coordinates:
 C43'(D43A,D43B), C43'(D43C,D43D), C43(D43E,D43F)
4.b 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), C27(H27), C28(H28),
  C29(H29), C30(H30), C34(H34), C35(H35), C36(H36), C37(H37), 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'),
 C27'(H27'), C28'(H28'), C29'(H29'), C30'(H30'), C34'(H34'), C35'(H35'),
 C36'(H36'), C37'(H37')
4.c Idealised Me refined as rotating group:
 C39(H39A,H39B,H39C), C40(H40A,H40B,H40C), C41(H41A,H41B,H41C), C42(H42A,H42B,
 H42C), C39'(H39D,H39E,H39F), C40'(H40D,H40E,H40F), C41'(H41D,H41E,H41F),
 C42'(H42D,H42E,H42F)
;
_shelx_res_checksum              95679
_olex2_submission_special_instructions 'No special instructions were received'