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_4003412
_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         'C88 H96 N6'
_chemical_formula_sum            'C88 H96 N6'
_chemical_formula_weight         1237.70
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2018-04-10
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2018.04.03 svn.r3497 for OlexSys, GUI svn.r5486)
;
_cell_angle_alpha                102.4806(16)
_cell_angle_beta                 96.6430(16)
_cell_angle_gamma                116.4535(15)
_cell_formula_units_Z            1
_cell_length_a                   11.2959(5)
_cell_length_b                   11.6028(5)
_cell_length_c                   15.7669(7)
_cell_measurement_reflns_used    6994
_cell_measurement_temperature    120
_cell_measurement_theta_max      28.84
_cell_measurement_theta_min      2.56
_cell_volume                     1752.48(14)
_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 2016/6 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 0.998
_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  0.0468
_diffrn_reflns_av_unetI/netI     0.0548
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            31701
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.732
_diffrn_reflns_theta_min         2.097
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\mS microsource'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.068
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9620
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0670 before and 0.0447 after correction. The Ratio of minimum to maximum transmission is 0.9620. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.173
_exptl_crystal_description       prism
_exptl_crystal_F_000             666
_exptl_crystal_recrystallization_method 'by sublimation'
_exptl_crystal_size_max          0.208
_exptl_crystal_size_mid          0.114
_exptl_crystal_size_min          0.102
_refine_diff_density_max         0.384
_refine_diff_density_min         -0.371
_refine_diff_density_rms         0.046
_refine_ls_extinction_coef       0.0124(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     462
_refine_ls_number_reflns         7439
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0810
_refine_ls_R_factor_gt           0.0506
_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^)+(0.0550P)^2^+0.8200P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1174
_refine_ls_wR_factor_ref         0.1298
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5280
_reflns_number_total             7439
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            4CzTPNBu8.cif
_cod_data_source_block           4CzTPNBu8-18s168
_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               4003412
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_max   0.993
_shelx_estimated_absorpt_t_min   0.986
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C43A-C41A \\sim C43B-C41B \\sim C42A-C41B \\sim C42B-C41A \\sim C44-C41B \\sim
C44-C41A
 with sigma of 0.003
3. Uiso/Uaniso restraints and constraints
Uanis(C41B) = Uanis(C41A)
Uanis(C43A) = Uanis(C43B)
4. Others
 Uiso(H30A)=Uiso(H30B)=Uiso(H30C)=FVAR(1)
 Uiso(H31A)=Uiso(H31B)=Uiso(H31C)=FVAR(2)
 Uiso(H32A)=Uiso(H32B)=Uiso(H32C)=FVAR(3)
 Uiso(H34A)=Uiso(H34B)=Uiso(H34C)=FVAR(4)
 Uiso(H35A)=Uiso(H35B)=Uiso(H35C)=FVAR(5)
 Uiso(H36A)=Uiso(H36B)=Uiso(H36C)=FVAR(6)
 Uiso(H38A)=Uiso(H38B)=Uiso(H38C)=FVAR(7)
 Uiso(H39A)=Uiso(H39B)=Uiso(H39C)=FVAR(8)
 Uiso(H40A)=Uiso(H40B)=Uiso(H40C)=FVAR(9)
 Uiso(H44D)=Uiso(H44E)=Uiso(H44F)=Uiso(H44A)=Uiso(H44B)=Uiso(H44C)=FVAR(10)
 Uiso(H42A)=Uiso(H42B)=Uiso(H42C)=Uiso(H42D)=Uiso(H42E)=Uiso(H42F)=FVAR(11)
 Uiso(H43A)=Uiso(H43B)=Uiso(H43C)=Uiso(H43D)=Uiso(H43E)=Uiso(H43F)=FVAR(12)
 Sof(H44D)=Sof(H44E)=Sof(H44F)=Sof(C41B)=Sof(C42B)=Sof(H42D)=Sof(H42E)=
 Sof(H42F)=Sof(C43B)=Sof(H43D)=Sof(H43E)=Sof(H43F)=1-FVAR(13)
 Sof(H44A)=Sof(H44B)=Sof(H44C)=Sof(C41A)=Sof(C42A)=Sof(H42A)=Sof(H42B)=
 Sof(H42C)=Sof(C43A)=Sof(H43A)=Sof(H43B)=Sof(H43C)=FVAR(13)
5.a Riding coordinates:
 C44(H44D,H44E,H44F), C44(H44A,H44B,H44C), C42A(H42A,H42B,H42C), C43A(H43A,
 H43B,H43C), C42B(H42D,H42E,H42F), C43B(H43D,H43E,H43F)
5.b Rotating group:
 C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C34(H34A,H34B,
 H34C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C), C38(H38A,H38B,H38C), C39(H39A,
 H39B,H39C), C40(H40A,H40B,H40C)
5.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C9(H9), C12(H12), C14(H14), C15(H15), C18(H18), C19(H19),
 C21(H21), C24(H24), C26(H26), C27(H27)
;
_shelx_res_checksum              20734
_shelx_hkl_checksum              69964
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_submission_special_instructions 'No special instructions were received'