Employing racemization strategies to simultaneously enhance the quantum yield, lifetime, and water stability of room-temperature phosphorescent materials.
Lin, Zenggang; Zhang, Peng; Song, Fuqiang; Yang, Yuzhu; Miao, Xuan; Liu, Weisheng; Chemical science 15 (2024) 8052–8061; doi:10.1039/d4sc01719f

data_1571524
_publ_section_title
;
 Employing racemization strategies to simultaneously enhance the quantum
 yield, lifetime, and water stability of room-temperature phosphorescent
 materials.
;
_journal_issue                   21
_journal_name_full               'Chemical science'
_journal_page_first              8052
_journal_page_last               8061
_journal_paper_doi               10.1039/d4sc01719f
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'C48 H34 Br2 N2 O4'
_chemical_formula_sum            'C48 H34 Br2 N2 O4'
_chemical_formula_weight         862.59
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2023-11-29
_audit_creation_method
;
Olex2 1.5-ac5-024
(compiled 2022.04.12 svn.rca3783a0 for Rigaku Oxford Diffraction, GUI svn.r6498)
;
_audit_update_record
;
2024-02-29 deposited with the CCDC.	2024-04-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.834(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.1612(2)
_cell_length_b                   10.2907(2)
_cell_length_c                   36.8655(7)
_cell_measurement_reflns_used    30694
_cell_measurement_temperature    149.98(14)
_cell_measurement_theta_max      75.8580
_cell_measurement_theta_min      2.4020
_cell_volume                     4580.84(15)
_computing_cell_refinement       'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac5-024 (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      149.98(14)
_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 0.978
_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      7.00  56.00   0.25    0.15    --   46.54-107.00  -7.00  196
  2  \w     41.00  72.00   0.25    0.30    --  104.27-107.00  -7.00  124
  3  \w     58.00 107.00   0.25    0.30    --  104.27-105.00  67.54  196
  4  \w     73.00 104.00   0.25    0.30    --  104.27 -94.00 120.00  124
  5  \w     32.00  82.00   0.25    0.30    --  104.27 -94.00 150.00  200
  6  \w     61.00 105.00   0.25    0.30    --  104.27-125.00 150.00  176
  7  \w     32.00 103.00   0.25    0.30    --  104.27 -94.00 -60.00  284
  8  \w     39.00  96.00   0.25    0.30    --  104.27 -94.00 -90.00  228
  9  \w     40.00  80.00   0.25    0.30    --  104.27 -94.00-120.00  160
 10  \w     -9.00  22.00   0.25    0.15    --   46.54 -19.00   0.00  124
 11  \w     36.00  73.00   0.25    0.30    --  104.27 -61.00-180.00  148
 12  \w     35.00 107.00   0.25    0.30    --  104.27 -77.00   0.00  288
 13  \w     34.00  69.00   0.25    0.30    --  104.27 -61.00 -60.00  140
 14  \w     44.00  71.00   0.25    0.30    --  104.27 -61.00 -90.00  108
 15  \w     32.00  58.00   0.25    0.30    --  104.27 -61.00 -30.00  104
 16  \w     34.00  69.00   0.25    0.30    --  104.27 -61.00  60.00  140
 17  \w     35.00 104.00   0.25    0.30    --  104.27 -77.00 150.00  276
 18  \w    100.00 126.00   0.25    0.30    --  104.27 107.00  91.00  104
 19  \w     32.00 118.00   0.25    0.15    --   46.54  57.00 120.00  344
 20  \w     97.00 174.00   0.25    0.30    --  104.27  45.00 120.00  308
 21  \w    121.00 155.00   0.25    0.30    --  104.27  30.00  90.00  136
 22  \w     92.00 165.00   0.25    0.30    --  104.27  45.00  60.00  292
 23  \w     34.00 176.00   0.25    0.30    --  104.27   0.00 -90.00  568
 24  \w    -61.00  26.00   0.25    0.15    --  -46.54  57.00  30.00  348
 25  \w    -23.00  24.00   0.25    0.15    --  -46.54  19.00  90.00  188
 26  \w    -24.00  22.00   0.25    0.15    --  -46.54  19.00   0.00  184
 27  \w    -39.00   2.00   0.25    0.15    --  -46.54  37.00 -30.00  164
 28  \w    -23.00  29.00   0.25    0.15    --  -46.54  19.00 -90.00  208
 29  \w    -63.00 -29.00   0.25    0.30    -- -102.00  61.00-150.00  136
 30  \w    -72.00 -46.00   0.25    0.30    -- -102.00 125.00-180.00  104
 31  \w   -111.00 -84.00   0.25    0.30    -- -102.00 125.00-180.00  108
 32  \w    -81.00  -8.00   0.25    0.15    --  -46.54 107.00  91.00  292
 33  \w   -104.00 -78.00   0.25    0.30    -- -102.00 107.00  91.00  104
 34  \w   -108.00 -59.00   0.25    0.30    -- -102.00 111.00   1.44  196
 35  \w   -112.00 -74.00   0.25    0.30    -- -102.00 125.00-150.00  152
 36  \w    -69.00 -40.00   0.25    0.30    -- -102.00 125.00-150.00  116
 37  \w   -169.00 -89.00   0.25    0.30    -- -102.00 -45.00  60.00  320
 38  \w   -174.00-101.00   0.25    0.30    -- -102.00 -45.00  30.00  292
 39  \w   -130.00 -96.00   0.25    0.30    -- -102.00-107.00  -7.00  136
 40  \w   -165.00-136.00   0.25    0.30    -- -102.00-107.00  -7.00  116
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0962907000
_diffrn_orient_matrix_UB_12      -0.0229862000
_diffrn_orient_matrix_UB_13      0.0304272000
_diffrn_orient_matrix_UB_21      -0.0836791000
_diffrn_orient_matrix_UB_22      -0.0287595000
_diffrn_orient_matrix_UB_23      0.0272177000
_diffrn_orient_matrix_UB_31      0.0013264000
_diffrn_orient_matrix_UB_32      -0.1451765000
_diffrn_orient_matrix_UB_33      -0.0101682000
_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  0.0642
_diffrn_reflns_av_unetI/netI     0.0380
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            58796
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.365
_diffrn_reflns_theta_min         3.989
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.576
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.62447
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.93a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.251
_exptl_crystal_description       plate
_exptl_crystal_F_000             1752
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.336
_refine_diff_density_min         -0.949
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     515
_refine_ls_number_reflns         9388
_refine_ls_number_restraints     90
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0704
_refine_ls_R_factor_gt           0.0628
_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^)+(0.1068P)^2^+4.9985P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1755
_refine_ls_wR_factor_ref         0.1824
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7819
_reflns_number_total             9388
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4sc01719f2.cif
_cod_data_source_block           linzenggang-lws_1128_auto
_cod_depositor_comments
'Adding full bibliography for 1571524--1571527.cif.'
_cod_database_code               1571524
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C5) \\sim Ueq, Uanis(C43) \\sim Ueq, Uanis(C21) \\sim Ueq, Uanis(C11)
\\sim Ueq, Uanis(C39) \\sim Ueq, Uanis(C37) \\sim Ueq, Uanis(C45) \\sim Ueq,
Uanis(C23) \\sim Ueq, Uanis(C47) \\sim Ueq, Uanis(C41) \\sim Ueq, Uanis(C33)
\\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C9) \\sim Ueq,
Uanis(C27) \\sim Ueq: with sigma of 0.004 and sigma for terminal atoms of 0.002
3.a Aromatic/amide H refined with riding coordinates:
 C2(H2B), C5(H5), C7(H7), C9(H9), C10(H10), C11(H11), C17(H17), C18(H18),
 C19(H19), C20(H20), C21(H21), C23(H23), C25(H25), C26(H26), C27(H27), C29(H29),
  C30(H30), C33(H33), C34(H34), C35(H35), C36(H36), C37(H37), C39(H39),
 C40(H40), C41(H41), C42(H42), C43(H43), C44(H44), C45(H45), C47(H47)
3.b Idealised tetrahedral OH refined as rotating group:
 O1(H1), O2(H2)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              53838
_shelx_fab_checksum              51790
_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 2.427
_oxdiff_exptl_absorpt_empirical_full_min 0.625