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_4514560
_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_formula_moiety         'C47 H44 N2 O2 S, 1.75(C Cl2 D2)'
_chemical_formula_sum            'C48.75 H44 Cl3.5 D3.5 N2 O2 S'
_chemical_formula_weight         853.04
_chemical_melting_point          583.5(10)
_chemical_name_systematic
2,7-bis(9,9-dimethyl-acridin-10-yl)-3,6,9,9-tetramethylthioxanthene-S,S-dioxide
_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'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2018-11-20
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 99.835(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   39.982(3)
_cell_length_b                   12.8540(11)
_cell_length_c                   16.9651(14)
_cell_measurement_reflns_used    9908
_cell_measurement_temperature    120
_cell_measurement_theta_max      29.36
_cell_measurement_theta_min      2.40
_cell_volume                     8590.7(12)
_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 2018/3  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 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0622
_diffrn_reflns_av_unetI/netI     0.0522
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            56552
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         2.012
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\mS microsource'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.335
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8746
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) 
  was 0.1482 before and 0.0691 after correction. The Ratio of minimum to maximum 
  transmission is 0.8746. The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.319
_exptl_crystal_description       plate
_exptl_crystal_F_000             3564
_exptl_crystal_size_max          0.615
_exptl_crystal_size_mid          0.303
_exptl_crystal_size_min          0.052
_platon_squeeze_details
;  PLATON SQUEEZE program (Spek, 2015) was used.
 The unit cell contains four symmetrically related voids,  
 each containing ca. 1.5 molecule of d2-DCM (consistent with the 
 electron density map), besides one refined d2-DCM molecule per 
 asymmetric unit.
;
_refine_diff_density_max         0.893
_refine_diff_density_min         -0.933
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       0.00065(9)
_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, 2015)'
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     513
_refine_ls_number_reflns         7567
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0776
_refine_ls_R_factor_gt           0.0581
_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^)+(0.0438P)^2^+35.1050P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1374
_refine_ls_wR_factor_ref         0.1485
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5916
_reflns_number_total             7567
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            IIIa.cif
_cod_data_source_block           IIIa_17s280
_cod_depositor_comments
;
The following automatic conversions were performed:

'_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_original_cell_volume        8590.8(12)
_cod_database_code               4514560
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.983
_shelx_estimated_absorpt_t_min   0.820
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Others
 Uiso(H14A)=Uiso(H14B)=Uiso(H14C)=FVAR(1)
 Uiso(H15A)=Uiso(H15B)=Uiso(H15C)=FVAR(2)
 Uiso(H16A)=Uiso(H16B)=Uiso(H16C)=FVAR(3)
 Uiso(H17A)=Uiso(H17B)=Uiso(H17C)=FVAR(4)
 Uiso(H31A)=Uiso(H31B)=Uiso(H31C)=FVAR(5)
 Uiso(H32A)=Uiso(H32B)=Uiso(H32C)=FVAR(6)
 Uiso(H46A)=Uiso(H46B)=Uiso(H46C)=FVAR(7)
 Uiso(H47A)=Uiso(H47B)=Uiso(H47C)=FVAR(8)
3.a Riding coordinates:
 C48(D48A,D48B)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C5(H5), C9(H9), C12(H12), C19(H19), C20(H20), C21(H21), C22(H22),
 C26(H26), C27(H27), C28(H28), C29(H29), C34(H34), C35(H35), C36(H36), C37(H37),
  C41(H41), C42(H42), C43(H43), C44(H44)
3.c Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C17(H17A,H17B,
 H17C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C46(H46A,H46B,H46C), C47(H47A,
 H47B,H47C)
;
_shelx_res_checksum              58364
_shelx_hkl_checksum              82712
_shelx_fab_checksum              75276
_platon_squeeze_void_probe_radius 1.20
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_submission_special_instructions 'No special instructions were received'