The interplay of thermally activated delayed fluorescence (TADF) and room temperature organic phosphorescence in sterically-constrained donor-acceptor charge-transfer molecules.
Ward, Jonathan S.; Nobuyasu, Roberto S.; Batsanov, Andrei S.; Data, Przemyslaw; Monkman, Andrew P.; Dias, Fernando B.; Bryce, Martin R.; Chemical communications (Cambridge, England) 52 (2016) 2612–2615; doi:10.1039/c5cc09645f

data_7118396
_publ_section_title
;
 The interplay of thermally activated delayed fluorescence (TADF) and room
 temperature organic phosphorescence in sterically-constrained
 donor-acceptor charge-transfer molecules.
;
_journal_issue                   12
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              2612
_journal_page_last               2615
_journal_paper_doi               10.1039/c5cc09645f
_journal_volume                  52
_journal_year                    2016
_chemical_formula_moiety         'C38 H26 N2 O2 S3,C4 H8 O'
_chemical_formula_sum            'C42 H34 N2 O3 S3'
_chemical_formula_weight         710.89
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2015-10-18
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_audit_update_record
;
2015-11-17 deposited with the CCDC.
2016-01-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.3230(14)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.6805(3)
_cell_length_b                   15.8659(4)
_cell_length_c                   19.4344(5)
_cell_measurement_reflns_used    9385
_cell_measurement_temperature    120
_cell_measurement_theta_max      65.65
_cell_measurement_theta_min      2.79
_cell_volume                     3563.68(16)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'APEX2 v.2013.4_1 (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.30C (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2014/7 (Sheldrick, 2008, 2015)'
_computing_structure_solution    'ShelXS 2013/1 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120
_diffrn_detector_type            'Bruker PHOTON 100 CMOS'
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_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           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0842
_diffrn_reflns_av_unetI/netI     0.0695
_diffrn_reflns_laue_measured_fraction_full 0.985
_diffrn_reflns_laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            27034
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        66.672
_diffrn_reflns_theta_max         66.672
_diffrn_reflns_theta_min         3.612
_diffrn_source                   'ImuS microsource'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.241
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8291
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/4 (Bruker,2014/4) was used for absorption correction.
wR2(int) was 0.0918 before and 0.0646 after correction.
The Ratio of minimum to maximum transmission is 0.8291.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.325
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular plate'
_exptl_crystal_F_000             1488
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: THF, cyclohexane'
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.233
_exptl_crystal_size_min          0.068
_refine_diff_density_max         0.734
_refine_diff_density_min         -0.375
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     429
_refine_ls_number_reflns         6215
_refine_ls_number_restraints     397
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.1347
_refine_ls_R_factor_gt           0.0856
_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^)+(0.0680P)^2^+9.5180P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1901
_refine_ls_wR_factor_ref         0.2149
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3928
_reflns_number_total             6215
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5cc09645f2.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' according
to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7118393--7118396.cif.
;
_cod_database_code               7118396
_shelx_estimated_absorpt_t_max   0.863
_shelx_estimated_absorpt_t_min   0.468
_computing.bruker_data_scaling   'SADABS V2012/1 (Bruker AXS Inc.)'
_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. Restrained distances
 S3A-C32A \\sim S3B-C32B \\sim S3A-C31A \\sim S3B-C31B
 with sigma of 0.02
 C31A-C26A \\sim C31B-C26B \\sim C33A-C32A \\sim C33B-C32B
 with sigma of 0.02
 N2-C33B \\sim N2-C33A \\sim N2-C26A \\sim N2-C26B
 with sigma of 0.02
 C27A-C26A \\sim C27B-C26B \\sim C34B-C33B \\sim C34A-C33A
 with sigma of 0.02
 C31A-C30A \\sim C31B-C30B \\sim C37A-C32A \\sim C37B-C32B
 with sigma of 0.02
 C30A-C29A \\sim C30B-C29B \\sim C37B-C36B \\sim C37A-C36A
 with sigma of 0.02
 C29A-C28A \\sim C29B-C28B \\sim C36B-C35B \\sim C36A-C35A
 with sigma of 0.02
 C35B-C34B \\sim C35A-C34A \\sim C28A-C27A \\sim C28B-C27B
 with sigma of 0.02
 C34B-C33B \\sim C34A-C33A \\sim C27B-C26B \\sim C27A-C26A
 with sigma of 0.02
 C38B-C34B \\sim C38A-C27A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(S3A) = Uanis(S3B)
Uiso(C32B) = Uiso(C32A)
Uanis(C37B) = Uanis(C37A)
Uanis(C36B) = Uanis(C36A)
Uanis(C35B) = Uanis(C35A)
Uanis(C34B) = Uanis(C34A)
Uiso(C33B) = Uiso(C33A)
Uiso(C26A) = Uiso(C26B)
Uiso(C31A) = Uiso(C31B)
Uanis(C30A) = Uanis(C30B)
Uanis(C29A) = Uanis(C29B)
Uanis(C28A) = Uanis(C28B)
Uanis(C27A) = Uanis(C27B)
Uanis(C38B) = Uanis(C38A)
4. 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
5. Others
 Fixed Sof: S3A(0.6) C26A(0.6) C27A(0.6) C28A(0.6) H28A(0.6) C29A(0.6)
 H29A(0.6) C30A(0.6) H30A(0.6) C31A(0.6) C32A(0.6) C33A(0.6) C34A(0.6)
 H34A(0.6) C35A(0.6) H35A(0.6) C36A(0.6) H36A(0.6) C37A(0.6) H37A(0.6)
 C38A(0.6) H38A(0.6) H38B(0.6) H38C(0.6) S3B(0.4) C26B(0.4) C27B(0.4) H27B(0.4)
 C28B(0.4) H28B(0.4) C29B(0.4) H29B(0.4) C30B(0.4) H30B(0.4) C31B(0.4)
 C32B(0.4) C33B(0.4) C34B(0.4) C35B(0.4) H35B(0.4) C36B(0.4) H36B(0.4)
 C37B(0.4) H37B(0.4) C38B(0.4) H38D(0.4) H38E(0.4) H38F(0.4)
6.a Riding coordinates:
 C38A(H38A,H38B,H38C), C38B(H38D,H38E,H38F)
6.b Rotating group:
 C25(H25A,H25B,H25C)
6.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C8(H8), C10(H10), C11(H11), C15(H15), C16(H16),
 C17(H17), C21(H21), C22(H22), C23(H23), C24(H24), C28A(H28A), C29A(H29A),
 C30A(H30A), C34A(H34A), C35A(H35A), C36A(H36A), C37A(H37A), C27B(H27B),
 C28B(H28B), C29B(H29B), C30B(H30B), C35B(H35B), C36B(H36B), C37B(H37B)
;
_shelx_fab_checksum              78329
_shelx_shelxl_version_number     2014/7
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_submission_special_instructions 'No special instructions were received'