D-π*-A type planar chiral TADF materials for efficient circularly polarized electroluminescence.
Zhang, Da-Wei; Teng, Jin-Ming; Wang, Yin-Feng; Han, Xiao-Ni; Li, Meng; Chen, Chuan-Feng; Materials horizons 8 (2021) 3417–3423; doi:10.1039/d1mh01404h

data_1564941
_publ_section_title
;
 D-\p*-A type planar chiral TADF materials for efficient circularly
 polarized electroluminescence.
;
_journal_issue                   12
_journal_name_full               'Materials horizons'
_journal_page_first              3417
_journal_page_last               3423
_journal_paper_doi               10.1039/d1mh01404h
_journal_volume                  8
_journal_year                    2021
_chemical_formula_moiety         'C43 H32 N4 O'
_chemical_formula_sum            'C43 H32 N4 O'
_chemical_formula_weight         620.72
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2021-08-18
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2021-08-18 deposited with the CCDC.	2021-10-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.29020(10)
_cell_length_b                   12.93280(10)
_cell_length_c                   29.8623(2)
_cell_measurement_reflns_used    32541
_cell_measurement_temperature    170.01(18)
_cell_measurement_theta_max      75.1780
_cell_measurement_theta_min      2.9280
_cell_volume                     3201.70(5)
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      170.01(18)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -81.00 -13.00   0.50    0.05    --  -47.57 113.00 107.00  136
  2  \w     26.00  51.00   0.50    0.05    --   47.57-113.00  15.00   50
  3  \w   -105.00 -60.00   0.50    0.05    --  -99.00 113.00 107.00   90
  4  \w   -143.00 -93.00   0.50    0.05    --  -99.00-113.00  15.00  100
  5  \w     88.00 150.00   0.50    0.05    --  103.25 113.00 107.00  124
  6  \w     59.00 109.00   0.50    0.05    --  103.25-113.00  15.00  100
  7  \w   -119.00 -93.00   0.50    0.05    --  -47.57 -38.00  90.00   52
  8  \w   -108.00 -74.00   0.50    0.05    --  -47.57-125.00-120.00   68
  9  \w   -119.00 -33.00   0.50    0.05    --  -47.57 -57.00  60.00  172
 10  \w   -116.00 -84.00   0.50    0.05    --  -47.57-125.00  90.00   64
 11  \w    -21.00  20.00   0.50    0.05    --  -47.57  19.00   0.00   82
 12  \w    -72.00 -35.00   0.50    0.05    --  -47.57 -38.00  90.00   74
 13  \w    -24.00  47.00   0.50    0.05    --   47.57 -38.00 150.00  142
 14  \w    -25.00  47.00   0.50    0.05    --   47.57 -38.00 -90.00  144
 15  \w   -116.00 -83.00   0.50    0.05    --  -99.00-125.00   0.00   66
 16  \w    -53.00 -27.00   0.50    0.05    --  -99.00 125.00-180.00   52
 17  \w   -112.00 -79.00   0.50    0.05    --  -99.00 125.00-180.00   66
 18  \w   -167.00-128.00   0.50    0.05    --  -99.00-125.00   0.00   78
 19  \w   -137.00 -88.00   0.50    0.05    --  -99.00 -45.00-150.00   98
 20  \w   -168.00-143.00   0.50    0.05    --  -99.00 -45.00-150.00   50
 21  \w    -68.00 -42.00   0.50    0.05    --  -99.00  61.00 120.00   52
 22  \w   -108.00 -83.00   0.50    0.05    --  -99.00 -59.00  50.45   50
 23  \w    -63.00 -30.00   0.50    0.05    --  -99.00 125.00  30.00   66
 24  \w   -163.00-131.00   0.50    0.05    --  -99.00 -46.00-140.80   64
 25  \w   -167.00 -86.00   0.50    0.05    --  -99.00 -49.00  80.40  162
 26  \w   -148.00 -85.00   0.50    0.05    --  -99.00 -56.00 134.15  126
 27  \w   -124.00 -72.00   0.50    0.05    --  -99.00 142.00  29.77  104
 28  \w    -60.00 -26.00   0.50    0.05    --  -99.00 142.00  29.77   68
 29  \w   -112.00 -81.00   0.50    0.05    --  -99.00 125.00  30.00   62
 30  \w   -168.00-115.00   0.50    0.05    --  -99.00 -59.00  50.45  106
 31  \w    -56.00 -26.00   0.50    0.05    --  -99.00  61.00  60.00   60
 32  \w     31.00  65.00   0.50    0.05    --  103.25 -77.00   0.00   68
 33  \w     31.00 111.00   0.50    0.05    --  103.25-125.00   0.00  160
 34  \w     48.00 106.00   0.50    0.05    --  103.25 -94.00-150.00  116
 35  \w     33.00  94.00   0.50    0.05    --  103.25-125.00-150.00  122
 36  \w    122.00 156.00   0.50    0.05    --  103.25  30.00 -90.00   68
 37  \w     33.00  70.00   0.50    0.05    --  103.25 -61.00 150.00   74
 38  \w     41.00  74.00   0.50    0.05    --  103.25 -61.00 -90.00   66
 39  \w     66.00  92.00   0.50    0.05    --  103.25 -94.00-180.00   52
 40  \w     35.00 100.00   0.50    0.05    --  103.25 -94.00 -90.00  130
 41  \w     93.00 119.00   0.50    0.05    --  103.25  30.00 -90.00   52
 42  \w     49.00  74.00   0.50    0.05    --  103.25 -61.00   0.00   50
 43  \w     31.00  56.00   0.50    0.05    --  103.25 -61.00 -30.00   50
 44  \w     59.00  86.00   0.50    0.05    --  103.25 -94.00 -60.00   54
 45  \w     67.00  93.00   0.50    0.05    --  103.25 -77.00   0.00   52
 46  \w     32.00  75.00   0.50    0.05    --  103.25 -61.00-120.00   86
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1461672000
_diffrn_orient_matrix_UB_12      0.0482379000
_diffrn_orient_matrix_UB_13      0.0240595000
_diffrn_orient_matrix_UB_21      -0.0580088000
_diffrn_orient_matrix_UB_22      -0.0466064000
_diffrn_orient_matrix_UB_23      0.0446551000
_diffrn_orient_matrix_UB_31      0.0990745000
_diffrn_orient_matrix_UB_32      -0.0984287000
_diffrn_orient_matrix_UB_33      -0.0093770000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0330
_diffrn_reflns_av_unetI/netI     0.0168
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            43970
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.276
_diffrn_reflns_theta_min         2.960
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.610
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82793
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.288
_exptl_crystal_description       needle
_exptl_crystal_F_000             1304
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.130
_refine_diff_density_min         -0.212
_refine_diff_density_rms         0.036
_refine_ls_abs_structure_details
;
 Flack x determined using 2657 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.06(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         6470
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0323
_refine_ls_R_factor_gt           0.0316
_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^)+(0.0452P)^2^+0.5176P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0810
_refine_ls_wR_factor_ref         0.0817
_reflns_Friedel_coverage         0.746
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.963
_reflns_number_gt                6317
_reflns_number_total             6470
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1mh01404h2.cif
_cod_data_source_block           tx7026d
_cod_depositor_comments          'Adding full bibliography for 1564941.cif.'
_cod_database_code               1564941
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         CHON
_reflns_odcompleteness_completeness 99.82
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C28(H28A,H28B), C21(H21A,H21B), C27(H27A,H27B), C22(H22A,H22B)
2.b Aromatic/amide H refined with riding coordinates:
 C19(H19), C46(H46), C16(H16), C44(H44), C48(H48), C47(H47), C45(H45), C3(H3),
 C13(H13), C42(H42), C25(H25), C11(H11), C4(H4), C38(H38), C40(H40), C41(H41),
 C12(H12), C6(H6), C10(H10), C24(H24), C39(H39), C5(H5), C29(H29), C30(H30)
;
_shelx_res_checksum              61153
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.582
_oxdiff_exptl_absorpt_empirical_full_min 0.434