Rational design of thermally activated delayed fluorescence emitters with aggregation-induced emission employing combined charge transfer pathways for fabricating efficient non-doped OLEDs
Ma, Fulong; Cheng, Yu; Zheng, Yu; Ji, Hefang; Hasrat, Kamran; Qi, Zhengjian; Journal of Materials Chemistry C 7 (2019) 9413–; doi:10.1039/C9TC02467K

data_7237869
_publ_section_title
;
 Rational design of thermally activated delayed fluorescence emitters with
 aggregation-induced emission employing combined charge transfer pathways
 for fabricating efficient non-doped OLEDs
;
_journal_issue                   30
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              9413
_journal_paper_doi               10.1039/C9TC02467K
_journal_volume                  7
_journal_year                    2019
_chemical_formula_sum            'C68 H44 N2 O2 S2'
_chemical_formula_weight         985.17
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_update_record
;
2019-05-10 deposited with the CCDC.	2019-07-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_length_b                   11.4734(5)
_cell_length_c                   23.3323(11)
_cell_measurement_reflns_used    9942
_cell_measurement_temperature    193.(2)
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_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 924)'
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_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
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_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON II'
_diffrn_radiation_monochromator  'Helios Multi-layer Optic'
_diffrn_radiation_type           ' Ga K\a'
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_diffrn_source                   MetalJet
_diffrn_source_type              'Liquid Metal source'
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_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_density_diffrn    1.005
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0757P)^2^+1.4391P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1309
_refine_ls_wR_factor_ref         0.1463
_reflns_number_gt                4497
_reflns_number_total             6660
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9tc02467k2.cif
_cod_data_source_block           ZNZ3430
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' 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               7237869
_shelx_res_checksum              78772
_shelx_fab_checksum              81957