Persistent Dimer Emission in Thermally Activated Delayed Fluorescence Materials.
Etherington, Marc K.; Kukhta, Nadzeya A.; Higginbotham, Heather F.; Danos, Andrew; Bismillah, Aisha N.; Graves, David R.; McGonigal, Paul R.; Haase, Nils; Morherr, Antonia; Batsanov, Andrei S.; Pflumm, Christof; Bhalla, Vandana; Bryce, Martin R.; Monkman, Andrew P.; The journal of physical chemistry. C, Nanomaterials and interfaces 123 (2019) 11109–11117; doi:10.1021/acs.jpcc.9b01458

data_4003417
_publ_section_title
;
 Persistent Dimer Emission in Thermally Activated Delayed Fluorescence
 Materials.
;
_journal_issue                   17
_journal_name_full
'The journal of physical chemistry. C, Nanomaterials and interfaces'
_journal_page_first              11109
_journal_page_last               11117
_journal_paper_doi               10.1021/acs.jpcc.9b01458
_journal_volume                  123
_journal_year                    2019
_chemical_formula_moiety         'C56 H32 N6'
_chemical_formula_sum            'C56 H32 N6'
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_chemical_name_systematic
1,2,3,5-tetrakis(carbazol-9-yl)-4,6-dicyanobenzene
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
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Olex2 1.2-beta
(compiled 2018.04.18 svn.r3501 for OlexSys, GUI svn.r5488)
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_cell_length_a                   8.9077(6)
_cell_length_b                   19.4451(13)
_cell_length_c                   23.7968(15)
_cell_measurement_reflns_used    9089
_cell_measurement_temperature    120
_cell_measurement_theta_max      23.92
_cell_measurement_theta_min      2.24
_cell_volume                     4012.6(5)
_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)'
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_computing_structure_solution    'ShelXS 2013/1 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean 10.4
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_diffrn_measurement_device       '3-circle area detector diffractometer'
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_diffrn_measurement_method       \w-scan
_diffrn_radiation_monochromator  'focusing mirrors'
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_diffrn_reflns_Laue_measured_fraction_full 0.735
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_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            53484
_diffrn_reflns_point_group_measured_fraction_full 0.735
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_diffrn_source                   'microfocus sealed X-ray tube'
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_exptl_absorpt_process_details
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.
 Rint = 0.1212  for all   56981  observations and
 Rint = 0.0620  for all   11166  observations with I > 3sigma(I)
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
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_exptl_crystal_recrystallization_method sublimation
_exptl_crystal_size_max          0.354
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.038
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_refine_diff_density_min         -0.380
_refine_diff_density_rms         0.086
_refine_ls_extinction_coef       0.0036(8)
_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, 2018)'
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_parameters     1119
_refine_ls_number_reflns         22678
_refine_ls_number_restraints     1116
_refine_ls_restrained_S_all      0.990
_refine_ls_R_factor_all          0.1473
_refine_ls_R_factor_gt           0.0785
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1170P)^2^+0.2930P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1865
_refine_ls_wR_factor_ref         0.2238
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13563
_reflns_number_total             22678
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            4CzIPN.cif
_cod_data_source_block           4CzIPN-18s040
_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/ACS/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               4003417
_ccdc_comments                   'redetermination of YUGDOV, CCDC-1052646'
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.997
_shelx_estimated_absorpt_t_min   0.973
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.6906(15)
 0.3094(15)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4.a Aromatic/amide H refined with riding coordinates:
 C19'(H19'), C37'(H37'), C53'(H53'), C52'(H52'), C10'(H10'), C31'(H31'),
 C46'(H46'), C34'(H34'), C35'(H35'), C11'(H11'), C54'(H54'), C13'(H13'),
 C23'(H23'), C47'(H47'), C40'(H40'), C55'(H55'), C36'(H36'), C41'(H41'),
 C43'(H43'), C42'(H42'), C49'(H49'), C30'(H30'), C17'(H17'), C25'(H25'),
 C24'(H24'), C22'(H22'), C48'(H48'), C16'(H16'), C12'(H12'), C18'(H18'),
 C28'(H28'), C40(H40), C10(H10), C49(H49), C34(H34), C22(H22), C43(H43),
 C48(H48), C18(H18), C19(H19), C46(H46), C13(H13), C37(H37), C42(H42), C47(H47),
  C30(H30), C55(H55), C35(H35), C54(H54), C41(H41), C36(H36), C31(H31),
 C53(H53), C23(H23), C29(H29), C24(H24), C28(H28), C52(H52), C12(H12), C16(H16),
  C17(H17), C11(H11), C25(H25), C29'(H29')
;
_shelx_res_checksum              38769
_shelx_hkl_checksum              96260
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_submission_special_instructions 'No special instructions were received'