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_1571526
_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_absolute_configuration ad
_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           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-12-21
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2024-02-29 deposited with the CCDC.	2024-04-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.5803(16)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   36.5216(6)
_cell_length_b                   10.8114(2)
_cell_length_c                   12.1409(2)
_cell_measurement_reflns_used    16008
_cell_measurement_temperature    297.74(18)
_cell_measurement_theta_max      75.1240
_cell_measurement_theta_min      2.4200
_cell_volume                     4751.94(14)
_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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      297.74(18)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.969
_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     28.00  72.00   0.50    0.21    --   46.67  77.00 -90.00   88
  2  \w     90.00 117.00   0.50    0.21    --   46.67  77.00 -90.00   54
  3  \w     70.00 118.00   0.50    0.21    --   46.67  77.00-120.00   96
  4  \w     25.00  67.00   0.50    0.21    --   46.67  77.00-120.00   84
  5  \w     32.00  58.00   0.50    0.21    --   46.67  57.00-150.00   52
  6  \w     36.00  61.00   0.50    0.21    --   46.67  57.00-120.00   50
  7  \w     36.00  74.00   0.50    0.21    --   46.67  19.00-120.00   76
  8  \w     56.00 113.00   0.50    0.21    --   46.67  23.00 112.00  114
  9  \w    125.00 151.00   0.50    0.83    --  104.27  23.00 112.00   52
 10  \w     82.00 108.00   0.50    0.83    --  104.27  77.00-120.00   52
 11  \w    131.00 171.00   0.50    0.83    --  104.27  77.00-120.00   80
 12  \w     34.00 106.00   0.50    0.83    --  104.27 -77.00 -30.00  144
 13  \w     42.00  67.00   0.50    0.83    --  104.27 -61.00  30.00   50
 14  \w     34.00  71.00   0.50    0.83    --  104.27 -61.00  60.00   74
 15  \w     -9.00  24.00   0.50    0.21    --   46.67 -23.00 -52.00   66
 16  \w     34.00  63.00   0.50    0.83    --  104.27 -61.00-150.00   58
 17  \w     33.00 104.00   0.50    0.83    --  104.27 -94.00-180.00  142
 18  \w    -26.00  24.00   0.50    0.21    --  -46.67  23.00 112.00  100
 19  \w    -39.00  26.00   0.50    0.21    --  -46.67  37.00-120.00  130
 20  \w     -6.00  28.00   0.50    0.21    --  -46.67  19.00-120.00   68
 21  \w   -103.00 -37.00   0.50    0.83    -- -102.00  77.00-180.00  132
 22  \w    -66.00 -30.00   0.50    0.83    -- -102.00  61.00-150.00   72
 23  \w    -64.00 -32.00   0.50    0.83    -- -102.00  61.00-120.00   64
 24  \w    -57.00 -31.00   0.50    0.83    -- -102.00  61.00 -90.00   52
 25  \w    -66.00 -29.00   0.50    0.83    -- -102.00  61.00 -30.00   74
 26  \w   -105.00 -57.00   0.50    0.83    -- -102.00 125.00-120.00   96
 27  \w   -104.00 -79.00   0.50    0.83    -- -102.00 -77.00 -81.24   50
 28  \w   -106.00 -81.00   0.50    0.83    -- -102.00 -78.00-133.22   50
 29  \w   -104.00 -79.00   0.50    0.83    -- -102.00 -77.00-150.00   50
 30  \w   -117.00 -80.00   0.50    0.83    -- -102.00 -79.00-157.89   74
 31  \w   -106.00 -80.00   0.50    0.83    -- -102.00 -77.00 -60.00   52
 32  \w   -171.00-113.00   0.50    0.83    -- -102.00 -77.00 -81.24  116
 33  \w   -164.00-138.00   0.50    0.83    -- -102.00 -77.00 -60.00   52
 34  \w   -173.00-126.00   0.50    0.83    -- -102.00 -77.00 -90.00   94
 35  \w   -168.00-143.00   0.50    0.83    -- -102.00 -77.00-150.00   50
 36  \w   -175.00-118.00   0.50    0.83    -- -102.00 -77.00-120.00  114
 37  \w   -107.00 -81.00   0.50    0.83    -- -102.00 -75.00-143.14   52
 38  \w   -104.00 -79.00   0.50    0.83    -- -102.00 -77.00-120.00   50
 39  \w   -106.00 -81.00   0.50    0.83    -- -102.00 -73.00-167.58   50
 40  \w   -171.00-145.00   0.50    0.83    -- -102.00 -73.00-167.58   52
 41  \w   -106.00 -81.00   0.50    0.83    -- -102.00 -72.00-100.48   50
 42  \w   -104.00 -79.00   0.50    0.83    -- -102.00 -77.00 -90.00   50
 43  \w   -108.00 -82.00   0.50    0.83    -- -102.00 -70.00-156.56   52
 44  \w   -169.00-143.00   0.50    0.83    -- -102.00 -72.00-100.48   52
 45  \w   -175.00-150.00   0.50    0.83    -- -102.00 -70.00-137.80   50
 46  \w   -120.00 -82.00   0.50    0.83    -- -102.00 -70.00-137.80   76
 47  \w   -118.00 -83.00   0.50    0.83    -- -102.00 -67.00-121.50   70
 48  \w   -106.00 -80.00   0.50    0.83    -- -102.00 -77.00 167.98   52
 49  \w   -105.00 -80.00   0.50    0.83    -- -102.00 -75.00 175.54   50
 50  \w   -111.00 -85.00   0.50    0.83    -- -102.00 -63.00 175.92   52
 51  \w   -147.00 -85.00   0.50    0.83    -- -102.00 -62.00 168.22  124
 52  \w   -174.00 -84.00   0.50    0.83    -- -102.00 -68.00 159.83  180
 53  \w   -113.00 -86.00   0.50    0.83    -- -102.00 -59.00 -98.75   54
 54  \w   -110.00 -85.00   0.50    0.83    -- -102.00 -61.00 -90.00   50
 55  \w   -110.00 -85.00   0.50    0.83    -- -102.00 -63.00-119.69   50
 56  \w   -125.00 -87.00   0.50    0.83    -- -102.00 -60.00-132.56   76
 57  \w   -121.00 -88.00   0.50    0.83    -- -102.00 -52.00-112.34   66
 58  \w   -165.00-139.00   0.50    0.83    -- -102.00 -60.00-132.56   52
 59  \w   -137.00 -89.00   0.50    0.83    -- -102.00 -46.00 -86.26   96
 60  \w   -138.00 -93.00   0.50    0.83    -- -102.00 -45.00 -90.00   90
 61  \w   -156.00-131.00   0.50    0.83    -- -102.00 -23.00 -52.00   50
 62  \w   -150.00 -92.00   0.50    0.83    -- -102.00 -47.00 169.93  116
 63  \w   -120.00 -68.00   0.50    0.21    --  -46.67 -23.00 -52.00  104
 64  \w   -114.00 -89.00   0.50    0.83    -- -102.00 -45.00-180.00   50
 65  \w   -105.00 -80.00   0.50    0.83    -- -102.00 -81.00-165.35   50
;
_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      -0.0244563000
_diffrn_orient_matrix_UB_12      0.0383118000
_diffrn_orient_matrix_UB_13      -0.1077722000
_diffrn_orient_matrix_UB_21      0.0348139000
_diffrn_orient_matrix_UB_22      0.0228440000
_diffrn_orient_matrix_UB_23      -0.0562588000
_diffrn_orient_matrix_UB_31      -0.0010557000
_diffrn_orient_matrix_UB_32      -0.1353267000
_diffrn_orient_matrix_UB_33      -0.0400620000
_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  0.0430
_diffrn_reflns_av_unetI/netI     0.0351
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            39928
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.929
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.493
_diffrn_reflns_theta_min         2.441
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.483
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70859
_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    1.206
_exptl_crystal_description       block
_exptl_crystal_F_000             1752
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.200
_refine_diff_density_min         -0.146
_refine_diff_density_rms         0.033
_refine_ls_abs_structure_details
;
 Flack x determined using 3066 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.026(8)
_refine_ls_extinction_coef       0.00031(4)
_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 2018)'
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     580
_refine_ls_number_reflns         9281
_refine_ls_number_restraints     37
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0413
_refine_ls_R_factor_gt           0.0336
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0509P)^2^+0.0632P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0867
_refine_ls_wR_factor_ref         0.0916
_reflns_Friedel_coverage         0.817
_reflns_Friedel_fraction_full    0.947
_reflns_Friedel_fraction_max     0.883
_reflns_number_gt                7790
_reflns_number_total             9281
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4sc01719f2.cif
_cod_data_source_block           linzengg3_1218_auto
_cod_depositor_comments
'Adding full bibliography for 1571524--1571527.cif.'
_cod_original_cell_volume        4751.94(16)
_cod_database_code               1571526
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.755
_shelx_estimated_absorpt_t_min   0.707
_reflns_odcompleteness_completeness 99.93
_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 N(H) groups
 At 1.5 times of:
  All O(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C47) \\sim Ueq, Uanis(C49) \\sim Ueq, Uanis(C39) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C33) \\sim Ueq, Uanis(C25) \\sim Ueq, Uanis(C13) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
3. Others
 Fixed Sof: Br1(0.5) Br2(0.5) Br3(0.5) Br4(0.5) C3(0.4) C13(0.4) H13(0.4)
 C23(0.6) H23(0.6) C25(0.4) H25(0.4) C33(0.6) H33(0.6) C39(0.6) H39(0.6)
 C41(0.6) H41(0.6) C47(0.6) H47(0.6) C49(0.4) H49(0.4) C51(0.4) H51(0.4)
 C53(0.4) H53(0.4) C54(0.6)
4.a Aromatic/amide H refined with riding coordinates:
 N1(H1), N2(H2A), C2(H2B), C5(H5), C7(H7), C9(H9), C11(H11), C13(H13),
 C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C21(H21), C23(H23), C25(H25),
  C26(H26), C28(H28), C29(H29), C30(H30), C31(H31), C33(H33), C35(H35),
 C37(H37), C38(H38), C39(H39), C41(H41), C42(H42), C43(H43), C45(H45), C47(H47),
  C48(H48), C49(H49), C50(H50), C51(H51), C52(H52), C53(H53)
4.b Idealised tetrahedral OH refined as rotating group:
 O2(H2), O3(H3)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              20065
_shelx_fab_checksum              81621
_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 1.764
_oxdiff_exptl_absorpt_empirical_full_min 0.572