Molecular Design Strategies for Color Tuning of Blue TADF Emitters.
Stachelek, Patrycja; Ward, Jonathan S.; Dos Santos, Paloma L.; Danos, Andrew; Colella, Marco; Haase, Nils; Raynes, Samuel J.; Batsanov, Andrei S.; Bryce, Martin R.; Monkman, Andrew P.; ACS applied materials & interfaces 11 (2019) 27125–27133; doi:10.1021/acsami.9b06364

data_4514559
_publ_section_title
;
 Molecular Design Strategies for Color Tuning of Blue TADF Emitters.
;
_journal_issue                   30
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_page_first              27125
_journal_page_last               27133
_journal_paper_doi               10.1021/acsami.9b06364
_journal_volume                  11
_journal_year                    2019
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C45 H40 N2 O2 S'
_chemical_formula_sum            'C45 H40 N2 O2 S'
_chemical_formula_weight         672.85
_chemical_name_systematic
3,6-Bis(9,9-dimethyl-acridin-10-yl)-9,9-dimethylthioxanthene-S,S-dioxide
_chemical_temperature_decomposition_gt 623
_space_group_crystal_system      orthorhombic
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_space_group_name_Hall           'C 2c -2'
_space_group_name_H-M_alt        'C m c 21'
_symmetry_space_group_name_Hall  'C 2c -2'
_symmetry_space_group_name_H-M   'C m c 21'
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Olex2 1.2-beta
(compiled 2017.07.19 svn.r3452 for OlexSys, GUI svn.r5370)
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_cell_measurement_temperature    120
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_cell_measurement_theta_min      2.22
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_computing_cell_refinement       'SAINT v8.37A (Bruker, 2016)'
_computing_data_collection       'APEX3 v.2016.1-0 (Bruker, 2016)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
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_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean 10.4
_diffrn_detector_type            'Bruker PHOTON 100 CMOS'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       '3-circle area detector diffractometer'
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_diffrn_radiation_monochromator  'focusing mirrors'
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; SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. 
  wR2(int) was 0.1573 before and 0.0696 after correction. The Ratio 
  of minimum to maximum transmission is 0.7370. The \l/2 correction 
  factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
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_refine_ls_abs_structure_details
;
 Flack parameter x = 0.03(11) by classical fit to all intensities, 
 x = 0.07(12) from 1940 selected quotients (Parsons' method).
 Classical Flack method preferred over Parsons because s.u. lower. 
 Hooft parameter y = -0.07(3).
;
_refine_ls_abs_structure_Flack   0.03(11)
_refine_ls_extinction_method     none
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_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0593
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_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^)+(0.0860P)^2^+2.2850P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_cod_data_source_block           II_17s181
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' tag was changed to
'_chemical_temperature_decomposition_gt' since the value was
specified as 'more than' ('>') a certain temperature. The value '>623
(decomp.)' was changed to '623' - it should be numeric and without a
unit designator.

'_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' according
to
/home/data/users/saulius/crontab/automatic-downloads/current/ACS/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 4973 2017-02-22 13:04:09Z antanas 
;
_cod_database_code               4514559
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_max   0.994
_shelx_estimated_absorpt_t_min   0.925
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Others
 Uiso(H4A)=Uiso(H4B)=Uiso(H4C)=FVAR(1)
 Uiso(H5A)=Uiso(H5B)=Uiso(H5C)=FVAR(2)
3.a Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C11(H11), C13(H13), C14(H14), C15(H15), C16(H16), C20(H20),
 C21(H21), C22(H22), C23(H23)
3.b Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C5(H5A,H5B,H5C)
;
_shelx_res_checksum              40651
_shelx_hkl_checksum              7201
_olex2_submission_special_instructions 'No special instructions were received'