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_4514562
_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         'C49 H48 N2 O2 S, 1.5(C7 H8)'
_chemical_formula_sum            'C59.5 H60 N2 O2 S'
_chemical_formula_weight         867.15
_chemical_melting_point          579.6(9)
_chemical_name_systematic
2,7-Bis(2,7,9,9-tetramethyl-acridin-10-yl)-9,9-dimethylthioxanthene-S,S-dioxide
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2018-12-13
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                81.349(2)
_cell_angle_beta                 77.499(3)
_cell_angle_gamma                70.604(2)
_cell_formula_units_Z            2
_cell_length_a                   10.6162(8)
_cell_length_b                   12.9637(9)
_cell_length_c                   18.9450(13)
_cell_measurement_reflns_used    9986
_cell_measurement_temperature    120
_cell_measurement_theta_max      30.08
_cell_measurement_theta_min      2.22
_cell_volume                     2392.3(3)
_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, 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 0.991
_diffrn_measured_fraction_theta_max 0.976
_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           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0513
_diffrn_reflns_av_unetI/netI     0.0695
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            44953
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.498
_diffrn_reflns_theta_min         2.512
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\mS microsource'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.114
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9582
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; SADABS-2016/2 (Bruker, 2016) was used for absorption correction. 
  wR2(int) was 0.1493 before and 0.0463 after correction. The Ratio 
  of minimum to maximum transmission is 0.9582. The \l/2 correction 
  factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.204
_exptl_crystal_description       plate
_exptl_crystal_F_000             926
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.213
_exptl_crystal_size_min          0.056
_refine_diff_density_max         0.373
_refine_diff_density_min         -0.456
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       0.0066(7)
_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   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     624
_refine_ls_number_reflns         10715
_refine_ls_number_restraints     46
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0702
_refine_ls_R_factor_gt           0.0461
_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^)+(0.0275P)^2^+1.2454P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1044
_refine_ls_wR_factor_ref         0.1150
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8024
_reflns_number_total             10715
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            IV.cif
_cod_data_source_block           IV_18s508
_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_formula_sum        'C59.50 H60 N2 O2 S'
_cod_database_code               4514562
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.994
_shelx_estimated_absorpt_t_min   0.949
_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
 C57-C58
 1.5 with sigma of 0.02
3. Rigid body (RIGU) restrains
 C57, C58, C59, C60, C61, C62, C63
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
4. 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)
 Uiso(H48A)=Uiso(H48B)=Uiso(H48C)=FVAR(9)
 Uiso(H49A)=Uiso(H49B)=Uiso(H49C)=FVAR(10)
 Uiso(H50A)=Uiso(H50B)=Uiso(H50C)=FVAR(11)
 Fixed Sof: C57(0.5) H57A(0.5) H57B(0.5) H57C(0.5) C58(0.5) C63(0.5) H63(0.5)
 C62(0.5) H62(0.5) C61(0.5) H61(0.5) C60(0.5) H60(0.5) C59(0.5) H59(0.5)
5.a Riding coordinates:
 C17(H17A,H17B,H17C)
5.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C9(H9), C11(H11), C12(H12), C19(H19), C20(H20),
 C22(H22), C26(H26), C28(H28), C29(H29), C34(H34), C35(H35), C37(H37), C41(H41),
  C43(H43), C44(H44), C52(H52), C53(H53), C54(H54), C55(H55), C56(H56),
 C63(H63), C62(H62), C61(H61), C60(H60), C59(H59)
5.c Fitted hexagon refined as free rotating group:
 C58(C63,C62,C61,C60,C59)
5.d Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C31(H31A,H31B,
 H31C), C32(H32A,H32B,H32C), C46(H46A,H46B,H46C), C47(H47A,H47B,H47C), C48(H48A,
 H48B,H48C), C49(H49A,H49B,H49C), C50(H50A,H50B,H50C), C57(H57A,H57B,H57C)
;
_shelx_res_checksum              93315
_shelx_hkl_checksum              93027
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_submission_special_instructions 'No special instructions were received'