Naphthyridine-based thermally activated delayed fluorescence emitters for multi-color organic light-emitting diodes with low efficiency roll-off
Chen, Cheng; Lu, Hai-Yan; Wang, Yin-Feng; Li, Meng; Shen, Yi-Fan; Chen, Chuan-Feng; Journal of Materials Chemistry C 7 (2019) 4673–; doi:10.1039/C9TC00503J

data_7237743
_publ_section_title
;
 Naphthyridine-based thermally activated delayed fluorescence emitters for
 multi-color organic light-emitting diodes with low efficiency roll-off
;
_journal_issue                   16
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              4673
_journal_paper_doi               10.1039/C9TC00503J
_journal_volume                  7
_journal_year                    2019
_chemical_formula_moiety         'C32 H20 N4 S2'
_chemical_formula_sum            'C32 H20 N4 S2'
_chemical_formula_weight         524.64
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_atom_sites_solution_hydrogens   geom
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_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-01-24 deposited with the CCDC.	2019-03-19 downloaded from the CCDC.
;
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_cell_length_c                   12.85110(10)
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_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      75.2500
_cell_measurement_theta_min      3.2160
_cell_volume                     2894.36(5)
_computing_cell_refinement       'CrysAlisPro 1.171.40.14e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.14e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.14e (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'CIFTAB (Sheldrick, 2013)'
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_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       '\w scans'
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_diffrn_reflns_av_unetI/netI     0.0092
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       9
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_diffrn_reflns_limit_l_min       -14
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_diffrn_reflns_point_group_measured_fraction_full 0.999
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_diffrn_source                   'Rotating-anode X-ray tube'
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_exptl_absorpt_correction_T_min  0.7169
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_refine_ls_extinction_method     none
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_refine_ls_number_restraints     0
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_refine_ls_R_factor_all          0.0422
_refine_ls_R_factor_gt           0.0418
_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^)+(0.0498P)^2^+2.7974P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1086
_refine_ls_wR_factor_ref         0.1089
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2942
_reflns_number_total             2965
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9tc00503j2.cif
_cod_data_source_block           tx279a_sq
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_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C9(H9), C10(H10), C11(H11), C12(H12),
 C16(H16), C17(H17)
;
_shelx_res_checksum              93605
_shelx_hkl_checksum              66403
_shelx_fab_checksum              13607
_olex2_submission_special_instructions 'No special instructions were received'