The influence of molecular geometry on the efficiency of thermally activated delayed fluorescence
Nobuyasu, Roberto S.; Ward, Jonathan S.; Gibson, Jamie; Laidlaw, Beth A.; Ren, Zhongjie; Data, Przemyslaw; Batsanov, Andrei S.; Penfold, Thomas J.; Bryce, Martin R.; Dias, Fernando B.; Journal of Materials Chemistry C 7 (2019) 6672–; doi:10.1039/C9TC00720B

data_7237755
_publ_section_title
;
 The influence of molecular geometry on the efficiency of thermally
 activated delayed fluorescence
;
_journal_issue                   22
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              6672
_journal_paper_doi               10.1039/C9TC00720B
_journal_volume                  7
_journal_year                    2019
_chemical_formula_moiety         'C44 H38 N2 O2 S3'
_chemical_formula_sum            'C44 H38 N2 O2 S3'
_chemical_formula_weight         722.94
_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             2018-07-26
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2018-12-10 deposited with the CCDC.	2019-05-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.899(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.766(4)
_cell_length_b                   7.6903(19)
_cell_length_c                   28.118(7)
_cell_measurement_reflns_used    665
_cell_measurement_temperature    120
_cell_measurement_theta_max      40.39
_cell_measurement_theta_min      3.14
_cell_volume                     3625.0(15)
_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 version (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 0.979
_diffrn_measured_fraction_theta_max 0.933
_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  0.0602
_diffrn_reflns_av_unetI/netI     0.0443
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.933
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            18203
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.933
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         75.549
_diffrn_reflns_theta_min         3.144
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\mS microsource'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.190
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8317
_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 0.0950 before and 0.0707 after correction. The Ratio 
 of minimum to maximum transmission is 0.8317. 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_description       lathe
_exptl_crystal_F_000             1520
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: acetone/d-chloroform'
_exptl_crystal_size_max          0.316
_exptl_crystal_size_mid          0.125
_exptl_crystal_size_min          0.042
_refine_diff_density_max         0.311
_refine_diff_density_min         -0.331
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       0.00027(4)
_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   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     291
_refine_ls_number_reflns         3518
_refine_ls_number_restraints     253
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0625
_refine_ls_R_factor_gt           0.0493
_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^)+(0.0189P)^2^+7.2320P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0988
_refine_ls_wR_factor_ref         0.1068
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3035
_reflns_number_total             3518
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9tc00720b2.cif
_cod_data_source_block           8-16s102
_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/RSC/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        3625.0(16)
_cod_database_code               7237755
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.4969(14)
 0.5031(14)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Shared sites
{N1, N1B}
4. Uiso/Uaniso restraints and constraints
Uanis(N1) = Uanis(N1B)
Uiso(C17B) = Uiso(C11B)
Uiso(C18B) = Uiso(C12B)
5. 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
6. Same fragment restrains
{S2, N1, C10, C11, C12, C13, C14, C15, C16, C17, C18, C19, C20, C21, C22} sigma
for 1-2: 0.02, 1-3: 0.04
as
{S2B, N1B, C10B, C11B, C12B, C13B, C14B, C15B, C16B, C17B, C18B, C19B, C20B,
C21B, C22B}
7. Others
 Sof(S2B)=Sof(N1B)=Sof(C10B)=Sof(H10D)=Sof(H10E)=Sof(H10F)=Sof(C11B)=Sof(C12B)=
 Sof(C13B)=Sof(H13B)=Sof(C14B)=Sof(H14B)=Sof(C15B)=Sof(H15B)=Sof(C16B)=
 Sof(C17B)=Sof(C18B)=Sof(C19B)=Sof(H19B)=Sof(C20B)=Sof(H20B)=Sof(C21B)=
 Sof(H21B)=Sof(C22B)=Sof(H22B)=1-FVAR(1)
 Sof(S2)=Sof(N1)=Sof(C10)=Sof(H10A)=Sof(H10B)=Sof(H10C)=Sof(C11)=Sof(C12)=
 Sof(C13)=Sof(H13)=Sof(C14)=Sof(H14)=Sof(C15)=Sof(H15)=Sof(C16)=Sof(C17)=
 Sof(C18)=Sof(C19)=Sof(H19)=Sof(C20)=Sof(H20)=Sof(C21)=Sof(H21)=Sof(C22)=
 Sof(H22)=FVAR(1)
8.a Rotating group:
 C10(H10A,H10B,H10C)
8.b Ternary CH refined with riding coordinates:
 C7(H7)
8.c Me refined with riding coordinates:
 C10B(H10D,H10E,H10F)
8.d Aromatic/amide H refined with riding coordinates:
 C2(H2), C5(H5), C13(H13), C14(H14), C15(H15), C19(H19), C20(H20), C21(H21),
 C22(H22), C13B(H13B), C14B(H14B), C15B(H15B), C19B(H19B), C20B(H20B),
 C21B(H21B), C22B(H22B)
8.e Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C)
;
_shelx_res_checksum              71302