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_4003408
_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, 3(C4 H8 O)'
_chemical_formula_sum            'C68 H56 N6 O3'
_chemical_formula_weight         1005.18
_chemical_name_systematic
'1,2,3,5-tetrakis(carbazol-9-yl)-4,6-dicyanobenzene, tetrahydrofuran solvate'
_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             2018-04-23
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2018.04.18 svn.r3501 for OlexSys, GUI svn.r5488)
;
_cell_angle_alpha                90
_cell_angle_beta                 100.3342(15)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.2748(5)
_cell_length_b                   23.4797(9)
_cell_length_c                   17.4296(6)
_cell_measurement_reflns_used    9868
_cell_measurement_temperature    120
_cell_measurement_theta_max      25.34
_cell_measurement_theta_min      2.29
_cell_volume                     5344.5(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 (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 0.999
_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       '\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  0.0527
_diffrn_reflns_av_unetI/netI     0.0428
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            74436
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.102
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\mS microsource'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9369
_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 0.1151 before and 0.0503 after correction. The Ratio of 
 minimum to maximum transmission is 0.9369. The \l/2 correction factor 
 is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.249
_exptl_crystal_description       block
_exptl_crystal_F_000             2120
_exptl_crystal_recrystallization_method 'from hexane/THF'
_exptl_crystal_size_max          0.351
_exptl_crystal_size_mid          0.275
_exptl_crystal_size_min          0.184
_refine_diff_density_max         0.531
_refine_diff_density_min         -0.438
_refine_diff_density_rms         0.044
_refine_ls_extinction_coef       0.0043(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 2018)'
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     704
_refine_ls_number_reflns         9409
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0677
_refine_ls_R_factor_gt           0.0475
_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^)+(0.0440P)^2^+3.8680P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1110
_refine_ls_wR_factor_ref         0.1225
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7271
_reflns_number_total             9409
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            4CzIPN-thf.cif
_cod_data_source_block           4CzIPN-thf-18s019
_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               4003408
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.986
_shelx_estimated_absorpt_t_min   0.973
_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. Restrained distances
 C58B-C57 \\sim C58A-C57 \\sim C59B-C58A \\sim C59A-C58B \\sim C60A-C59A \\sim
C60B-C59B
 with sigma of 0.02
 O1-C57 \\sim O1-C60B \\sim O1-C60A
 with sigma of 0.02
 C62B-C63B \\sim C63A-C62A \\sim C62B-C61 \\sim C62A-C61 \\sim C64A-C63B \\sim
C64A-C63A
 with sigma of 0.02
 O2-C64B \\sim O2-C64A \\sim O2-C61
 with sigma of 0.02
 C64B-C63B \\sim C64A-C63A \\sim C62B-C63B \\sim C62B-C61 \\sim C62A-C61 \\sim
C63A-C62A
 with sigma of 0.02
3. Others
 Fixed Sof: H61C(0.25) H61D(0.25) H61A(0.75) H61B(0.75) C62A(0.75) H62A(0.75)
 H62B(0.75) C63A(0.75) H63A(0.75) H63B(0.75) C64A(0.75) H64A(0.75) H64B(0.75)
 C62B(0.25) H62C(0.25) H62D(0.25) C63B(0.25) H63C(0.25) H63D(0.25) C64B(0.25)
 H64C(0.25) H64D(0.25) H57A(0.5) H57B(0.5) H57C(0.5) H57D(0.5) C58B(0.5)
 H58A(0.5) H58B(0.5) C59A(0.5) H59A(0.5) H59B(0.5) C60A(0.5) H60A(0.5)
 H60B(0.5) C58A(0.5) H58C(0.5) H58D(0.5) C59B(0.5) H59C(0.5) H59D(0.5)
 C60B(0.5) H60C(0.5) H60D(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C61(H61C,H61D), C61(H61A,H61B), C62A(H62A,H62B), C63A(H63A,H63B), C64A(H64A,
 H64B), C62B(H62C,H62D), C63B(H63C,H63D), C64B(H64C,H64D), C57(H57A,H57B),
 C57(H57C,H57D), C58B(H58A,H58B), C59A(H59A,H59B), C60A(H60A,H60B), C58A(H58C,
 H58D), C59B(H59C,H59D), C60B(H60C,H60D), C65(H65A,H65B), C66(H66A,H66B),
 C67(H67A,H67B), C68(H68A,H68B)
4.b Aromatic/amide H refined with riding coordinates:
 C10(H10), C11(H11), C12(H12), C13(H13), C16(H16), C17(H17), C18(H18),
 C19(H19), C22(H22), C23(H23), C24(H24), C25(H25), C28(H28), C29(H29), C30(H30),
  C31(H31), C34(H34), C35(H35), C36(H36), C37(H37), C40(H40), C41(H41),
 C42(H42), C43(H43), C46(H46), C47(H47), C48(H48), C49(H49), C52(H52), C53(H53),
  C54(H54), C55(H55)
;
_shelx_res_checksum              14426
_shelx_hkl_checksum              48936
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_submission_special_instructions 'No special instructions were received'