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_4003416
_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, 1.8(C2 H3 N)'
_chemical_formula_sum            'C59.6 H37.4 N7.8'
_chemical_formula_weight         862.43
_chemical_name_systematic
'1,2,3,5-tetrakis(carbazol-9-yl)-4,6-dicyanobenzene, acetonitrile solvate'
_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   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2018-10-14
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 94.086(2)
_cell_angle_gamma                90
_cell_formula_units_Z            24
_cell_length_a                   70.128(3)
_cell_length_b                   21.4702(8)
_cell_length_c                   18.5758(7)
_cell_measurement_reflns_used    9424
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      51.58
_cell_measurement_theta_min      2.53
_cell_volume                     27897.8(19)
_computing_cell_refinement       'SAINT v8.38A (Bruker, 2016)'
_computing_data_collection       'APEX3 v.2016.1-0 (Bruker, 2016)'
_computing_data_reduction        'SAINT v8.38A (Bruker, 2016)'
_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, 2015a)'
_computing_structure_solution    'ShelXT 2018/2 (Sheldrick, 2015)'
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean 10.4
_diffrn_detector_type            'Bruker PHOTON 100 CMOS'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.859
_diffrn_measurement_device       '3-circle area detector diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       \w-scan
_diffrn_radiation_monochromator  'focusing mirrors'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1930
_diffrn_reflns_av_unetI/netI     0.1865
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.859
_diffrn_reflns_limit_h_max       75
_diffrn_reflns_limit_h_min       -69
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            105910
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.859
_diffrn_reflns_theta_full        52.500
_diffrn_reflns_theta_max         66.604
_diffrn_reflns_theta_min         2.153
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\mS microsource'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.579
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7983
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. 
  wR2(int) was 0.0943 before and 0.0660 after correction. 
  The Ratio of minimum to maximum transmission is 0.7983. 
  The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.232
_exptl_crystal_description       plate
_exptl_crystal_F_000             10786
_exptl_crystal_size_max          0.285
_exptl_crystal_size_mid          0.206
_exptl_crystal_size_min          0.048
_platon_squeeze_details          'PLATON SQUEEZE (Spek, 2015)'
_refine_diff_density_max         0.406
_refine_diff_density_min         -0.259
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       0.000119(9)
_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, 2015a)'
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1779
_refine_ls_number_reflns         21174
_refine_ls_number_restraints     1545
_refine_ls_restrained_S_all      0.967
_refine_ls_R_factor_all          0.2128
_refine_ls_R_factor_gt           0.0829
_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^)+(0.1007P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1744
_refine_ls_wR_factor_ref         0.2270
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8947
_reflns_number_total             21174
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            4CzIPN-MeCN.cif
_cod_data_source_block           4CzIPN-MeCN-17s336
_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_original_cell_volume        27897.7(18)
_cod_database_code               4003416
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.973
_shelx_estimated_absorpt_t_min   0.852
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Shared sites
{C10S, N6S}
3. Restrained distances
 C9S-N5S
 1.15 with sigma of 0.02
 C10S-C9S
 1.46 with sigma of 0.02
 C11S-C10S
 1.1 with sigma of 0.02
 N5C-C5C \\sim N5E-C5C
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
Uiso(C19D) = Uiso(C19B)
Uiso(C46C) = Uiso(C46E)
Uiso(C48C) = Uiso(C48E)
Uiso(C55E) = Uiso(C54C)
Uiso(N5C) = Uiso(N5E)
Uanis(N7S) = Uanis(C12S)
Uiso(N5S) = Uiso(N4S)
Uiso(C10S) = Uiso(N6S)
5. Rigid body (RIGU) restrains
 N2B, N3B, N4B, N5B, N6B, N1B, C1B, C2B, C3B, C4B, C5B, C6B, C7B, C8B, C21B,
 C22B, C23B, C24B, C25B, C26B, C27B, C28B, C29B, C30B, C31B, C32B, C33B, C34B,
 C35B, C36B, C37B, C38B, C39B, C40B, C41B, C42B, C43B, C44B, C45B, C46B, C47B,
 C48B, C49B, C50B, C51B, C52B, C53B, C54B, C55B, C56B, C10D, C11D, C9B, C12B,
 C13B, C14B, C15B, C16B, C17B, C18B, C19B, C20B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N3S, C5S, C6S
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N1C, N2C, N3C, N4C, N6C, N5E, C1C, C2C, C3C, C4C, C5C, C6C, C7C, C8C, C9C,
 C10C, C11C, C12C, C13C, C14C, C15C, C16C, C17C, C18C, C19C, C20C, C21C, C22C,
 C23C, C24C, C25C, C26C, C27C, C28C, C29C, C30C, C31C, C32C, C33C, C34C, C35C,
 C36C, C37C, C38C, C39C, C40C, C41C, C42C, C43C, C44C, C46C, C47C, C45E, C48E,
 C49E, C50E, C51E, C52E, C53E, C54E, C55E, C56E
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(N1B)=Sof(C9B)=Sof(C10B)=Sof(H10B)=Sof(C11B)=Sof(H11B)=Sof(C12B)=Sof(H12B)=
 Sof(C13B)=Sof(H13B)=Sof(C14B)=Sof(C15B)=Sof(C16B)=Sof(H16B)=Sof(C17B)=
 Sof(H17B)=Sof(C18B)=Sof(H18B)=Sof(C19B)=Sof(H19B)=Sof(C20B)=1-FVAR(1)
 Sof(N1D)=Sof(C9D)=Sof(C10D)=Sof(H10D)=Sof(C11D)=Sof(H11D)=Sof(C12D)=Sof(H12D)=
 Sof(C13D)=Sof(H13D)=Sof(C14D)=Sof(C15D)=Sof(C16D)=Sof(H16D)=Sof(C17D)=
 Sof(H17D)=Sof(C18D)=Sof(H18D)=Sof(C19D)=Sof(H19D)=Sof(C20D)=Sof(N7S)=Sof(C12S)=
 FVAR(1)
 Sof(N5E)=Sof(C45E)=Sof(C46E)=Sof(H46E)=Sof(C47E)=Sof(H47E)=Sof(C48E)=
 Sof(H48E)=Sof(C49E)=Sof(H49E)=Sof(C50E)=Sof(C51E)=Sof(C52E)=Sof(H52E)=
 Sof(C53E)=Sof(H53E)=Sof(C54E)=Sof(H54E)=Sof(C55E)=Sof(H55E)=Sof(C56E)=1-FVAR(2)
 Sof(N5C)=Sof(C1A)=Sof(H1A)=Sof(C45C)=Sof(C46C)=Sof(H46C)=Sof(C47C)=Sof(H47C)=
 Sof(C48C)=Sof(H48C)=Sof(C49C)=Sof(H49C)=Sof(C50C)=Sof(C51C)=Sof(C52C)=
 Sof(H52C)=Sof(C53C)=Sof(H53C)=Sof(C54C)=Sof(H54C)=Sof(C55C)=FVAR(2)
 Fixed Sof: N5S(0.2) C10S(0.35) C11S(0.15) C9S(0.2) C13S(0.75) H13E(0.75)
 H13F(0.75) H13G(0.75) N3S(0.65) C5S(0.65) C6S(0.65) H6SA(0.65) H6SB(0.65)
 H6SC(0.65) N4S(0.5) C7S(0.5) C8S(0.5) H8SA(0.5) H8SB(0.5) H8SC(0.5) N6S(0.15)
7.a Me refined with riding coordinates:
 C13S(H13E,H13F,H13G)
7.b Aromatic/amide H refined with riding coordinates:
 C10C(H10C), C11C(H11C), C12C(H12C), C13C(H13C), C16C(H16C), C17C(H17C),
 C18C(H18C), C19C(H19C), C22C(H22C), C23C(H23C), C24C(H24C), C25C(H25C),
 C28C(H28C), C29C(H29C), C30C(H30C), C31C(H31C), C34C(H34C), C35C(H35C),
 C36C(H36C), C37C(H37C), C40C(H40C), C41C(H41C), C42C(H42C), C43C(H43C),
 C1A(H1A), C46C(H46C), C47C(H47C), C48C(H48C), C49C(H49C), C52C(H52C),
 C53C(H53C), C54C(H54C), C46E(H46E), C47E(H47E), C48E(H48E), C49E(H49E),
 C52E(H52E), C53E(H53E), C54E(H54E), C55E(H55E), C22B(H22B), C23B(H23B),
 C24B(H24B), C25B(H25B), C28B(H28B), C29B(H29B), C30B(H30B), C31B(H31B),
 C34B(H34B), C35B(H35B), C36B(H36B), C37B(H37B), C40B(H40B), C41B(H41B),
 C42B(H42B), C43B(H43B), C46B(H46B), C47B(H47B), C48B(H48B), C49B(H49B),
 C52B(H52B), C53B(H53B), C54B(H54B), C55B(H55B), C10D(H10D), C11D(H11D),
 C12D(H12D), C13D(H13D), C16D(H16D), C17D(H17D), C18D(H18D), C19D(H19D),
 C10B(H10B), C11B(H11B), C12B(H12B), C13B(H13B), C16B(H16B), C17B(H17B),
 C18B(H18B), C19B(H19B), C10A(H10A), C11A(H11A), C12A(H12A), C13A(H13A),
 C16A(H16A), C17A(H17A), C18A(H18A), C19A(H19A), C22A(H22A), C23A(H23A),
 C24A(H24A), C25A(H25A), C28A(H28A), C29A(H29A), C30A(H30A), C31A(H31A),
 C34A(H34A), C35A(H35A), C36A(H36A), C37A(H37A), C40A(H40A), C41A(H41A),
 C42A(H42A), C43A(H43A), C46A(H46A), C47A(H47A), C48A(H48A), C49A(H49A),
 C52A(H52A), C53A(H53A), C54A(H54A), C55A(H55A)
7.c Idealised Me refined as rotating group:
 C6S(H6SA,H6SB,H6SC), C2S(H2SA,H2SB,H2SC), C8S(H8SA,H8SB,H8SC), C4S(H4SA,H4SB,
 H4SC)
;
_platon_squeeze_void_probe_radius 1.20
_shelx_res_checksum              26815
_shelx_hkl_checksum              96416
_shelx_fab_checksum              32833