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_7237756
_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         'C42 H34 N2 O2 S3'
_chemical_formula_sum            'C42 H34 N2 O2 S3'
_chemical_formula_weight         694.89
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2016-02-22
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_audit_update_record
;
2018-12-10 deposited with the CCDC.	2019-05-29 downloaded from the CCDC.
;
_cell_angle_alpha                76.632(3)
_cell_angle_beta                 83.723(3)
_cell_angle_gamma                83.531(3)
_cell_formula_units_Z            4
_cell_length_a                   12.9513(10)
_cell_length_b                   14.1812(11)
_cell_length_c                   18.9798(15)
_cell_measurement_reflns_used    9918
_cell_measurement_temperature    120
_cell_measurement_theta_max      29.89
_cell_measurement_theta_min      2.27
_cell_volume                     3357.4(5)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'APEX2 v.2013.4_1 (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (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, 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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0469
_diffrn_reflns_av_unetI/netI     0.0453
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            53040
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.856
_diffrn_source                   'I\mS microsource'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.263
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9495
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/4 (Bruker,2014/4) was used for absorption correction.
wR2(int) was 0.1459 before and 0.0550 after correction.
The Ratio of minimum to maximum transmission is 0.9495.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_description       prism
_exptl_crystal_F_000             1456
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: DCM/hexane'
_exptl_crystal_size_max          0.319
_exptl_crystal_size_mid          0.067
_exptl_crystal_size_min          0.058
_refine_diff_density_max         0.442
_refine_diff_density_min         -0.397
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     899
_refine_ls_number_reflns         11804
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0694
_refine_ls_R_factor_gt           0.0433
_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^)+(0.0590P)^2^+1.6770P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1082
_refine_ls_wR_factor_ref         0.1207
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8686
_reflns_number_total             11804
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9tc00720b2.cif
_cod_data_source_block           7-16s065
_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        3357.3(5)
_cod_database_code               7237756
_ccdc_polymorph                  'low-temperature phase'
_shelx_estimated_absorpt_t_max   0.985
_shelx_estimated_absorpt_t_min   0.921
_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
2. Others
 Uiso(H38A)=Uiso(H38B)=Uiso(H38C)=FVAR(1)
 Uiso(H41A)=Uiso(H41B)=Uiso(H41C)=FVAR(2)
 Uiso(H39D)=Uiso(H39E)=Uiso(H39F)=FVAR(3)
 Uiso(H38D)=Uiso(H38E)=Uiso(H38F)=FVAR(4)
 Uiso(H42A)=Uiso(H42B)=Uiso(H42C)=FVAR(5)
 Uiso(H39A)=Uiso(H39B)=Uiso(H39C)=FVAR(6)
 Uiso(H42D)=Uiso(H42E)=Uiso(H42F)=FVAR(7)
 Uiso(H41D)=Uiso(H41E)=Uiso(H41F)=FVAR(8)
3.a Ternary CH refined with riding coordinates:
 C37B(H37B), C40A(H40A), C37A(H37A), C40B(H40B)
3.b Aromatic/amide H refined with riding coordinates:
 C2A(H2A), C2B(H2B), C5B(H5B), C33A(H33A), C11A(H11A), C32B(H32B), C27B(H27B),
 C14B(H14B), C17B(H17B), C28A(H28A), C26A(H26A), C35B(H35B), C11B(H11B),
 C8B(H8B), C32A(H32A), C28B(H28B), C20A(H20A), C33B(H33B), C5A(H5A), C8A(H8A),
 C35A(H35A), C14A(H14A), C26B(H26B), C27A(H27A), C21A(H21A), C15B(H15B),
 C16B(H16B), C34B(H34B), C23B(H23B), C20B(H20B), C16A(H16A), C21B(H21B),
 C15A(H15A), C22A(H22A), C17A(H17A), C29B(H29B), C29A(H29A), C34A(H34A),
 C22B(H22B), C23A(H23A)
3.c Idealised Me refined as rotating group:
 C38A(H38A,H38B,H38C), C41A(H41A,H41B,H41C), C39B(H39D,H39E,H39F), C38B(H38D,
 H38E,H38F), C42A(H42A,H42B,H42C), C39A(H39A,H39B,H39C), C42B(H42D,H42E,H42F),
 C41B(H41D,H41E,H41F)
;
_shelx_shelxl_version_number     2014/7
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_submission_special_instructions 'No special instructions were received'