3D printable organic room-temperature phosphorescent materials and printed real-time sensing and display devices.
Sun, Haodong; Xiao, Yuxin; He, Yunfei; Wei, Xiaoyu; Zou, Jindou; Luo, Yuanda; Wu, Yazhang; Zhao, Jiaxin; Au, Vonika Ka-Man; Yu, Tao; Chemical science 16 (2025) 5299–5309; doi:10.1039/d5sc00316d

data_1573980
_publ_section_title
;
 3D printable organic room-temperature phosphorescent materials and
 printed real-time sensing and display devices.
;
_journal_issue                   12
_journal_name_full               'Chemical science'
_journal_page_first              5299
_journal_page_last               5309
_journal_paper_doi               10.1039/d5sc00316d
_journal_volume                  16
_journal_year                    2025
_chemical_formula_moiety         'C40 H29 N O2'
_chemical_formula_sum            'C40 H29 N O2'
_chemical_formula_weight         555.64
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2022-07-11
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2022-07-11 deposited with the CCDC.	2025-02-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   7.70890(10)
_cell_length_b                   24.1610(2)
_cell_length_c                   30.3400(3)
_cell_measurement_reflns_used    28228
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      75.6700
_cell_measurement_theta_min      2.3260
_cell_volume                     5650.97(10)
_computing_cell_refinement       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_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      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.987
_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     84.00 130.00   0.50    0.18    --  111.82  61.00  30.00   92
  2  \w    143.00 174.00   0.50    0.18    --  111.82  61.00  30.00   62
  3  \w     86.00 169.00   0.50    0.18    --  111.82  61.00 120.00  166
  4  \w     88.00 113.00   0.50    0.18    --  111.82  31.00 168.00   50
  5  \w    119.00 174.00   0.50    0.18    --  111.82  31.00 168.00  110
  6  \w    -25.00   2.00   0.50    0.18    --  -52.00  31.00 168.00   54
  7  \w      1.00  39.00   0.50    0.05    --  -39.45  31.00 168.00   76
  8  \w    -98.00 -23.00   0.50    0.05    --  -39.45 125.00 -90.00  150
  9  \w    -54.00  26.00   0.50    0.18    --  -52.00  45.00 -90.00  160
 10  \w     32.00 106.00   0.50    0.18    --  111.82-111.00 -30.00  148
 11  \w     35.00  97.00   0.50    0.18    --  111.82 -94.00  90.00  124
 12  \w     79.00 105.00   0.50    0.18    --  111.82 -94.00 -30.00   52
 13  \w     36.00  75.00   0.50    0.18    --  111.82 -94.00 -30.00   78
 14  \w     32.00  58.00   0.50    0.18    --  111.82 -94.00 -60.00   52
 15  \w     64.00  89.00   0.50    0.18    --  111.82 -94.00 -60.00   50
 16  \w     41.00  97.00   0.50    0.18    --  111.82 -77.00-120.00  112
 17  \w     76.00 101.00   0.50    0.18    --  111.82 -77.00-150.00   50
 18  \w     38.00  67.00   0.50    0.18    --  111.82 -61.00  30.00   58
 19  \w     43.00  68.00   0.50    0.18    --  111.82 -61.00  90.00   50
 20  \w     38.00  67.00   0.50    0.18    --  111.82 -61.00 120.00   58
 21  \w     38.00  68.00   0.50    0.18    --  111.82 -61.00 150.00   60
 22  \w     40.00  67.00   0.50    0.18    --  111.82 -61.00  60.00   54
 23  \w     38.00  68.00   0.50    0.18    --  111.82 -61.00   0.00   60
 24  \w     38.00  68.00   0.50    0.18    --  111.82 -61.00 -30.00   60
 25  \w     38.00  65.00   0.50    0.18    --  111.82 -61.00-180.00   54
 26  \w    -45.00  23.00   0.50    0.05    --   39.45 -19.00 -90.00  136
 27  \w     89.00 124.00   0.50    0.18    --  111.82 111.00-180.00   70
 28  \w     47.00  77.00   0.50    0.18    --  111.82 179.00-150.00   60
 29  \w    106.00 133.00   0.50    0.18    --  111.82 179.00-150.00   54
 30  \w   -122.00  -3.00   0.50    0.05    --  -39.45 -31.00   8.00  238
 31  \w   -100.00 -75.00   0.50    0.18    --  -52.00 -31.00   8.00   50
 32  \w   -128.00 -88.00   0.50    0.18    --  -52.00 -94.00 150.00   80
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom DW system, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0166124000
_diffrn_orient_matrix_UB_12      0.0008950000
_diffrn_orient_matrix_UB_13      -0.0505914000
_diffrn_orient_matrix_UB_21      0.1823851000
_diffrn_orient_matrix_UB_22      0.0256972000
_diffrn_orient_matrix_UB_23      -0.0035997000
_diffrn_orient_matrix_UB_31      0.0800081000
_diffrn_orient_matrix_UB_32      -0.0583493000
_diffrn_orient_matrix_UB_33      -0.0023314000
_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  0.0369
_diffrn_reflns_av_unetI/netI     0.0355
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            38426
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.898
_diffrn_reflns_theta_min         2.338
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.622
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65816
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.123a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_description       prism
_exptl_crystal_F_000             2336
_refine_diff_density_max         0.133
_refine_diff_density_min         -0.225
_refine_diff_density_rms         0.040
_refine_ls_abs_structure_details
;
 Flack x determined using 4505 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.01(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     777
_refine_ls_number_reflns         11462
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0378
_refine_ls_R_factor_gt           0.0345
_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^)+(0.0482P)^2^+0.5659P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0879
_refine_ls_wR_factor_ref         0.0895
_reflns_Friedel_coverage         0.762
_reflns_Friedel_fraction_full    0.991
_reflns_Friedel_fraction_max     0.953
_reflns_number_gt                10805
_reflns_number_total             11462
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc00316d6.cif
_cod_data_source_block           shd-100k-again_autored
_cod_depositor_comments
;
Adding full bibliography for 1573980--1573982.cif.

2025-05-14
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C80 H58 N2 O4'
_cod_original_formula_weight         1111.28
_cod_original_formula_moiety         '2(C40 H29 N O2)'
_cod_original_formula_units_Z            4
_cod_database_code               1573980
_shelx_shelxl_version_number     2018/3
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C79(H79A,H79B), C39(H39A,H39B)
2.b Aromatic/amide H refined with riding coordinates:
 C28(H28), C67(H67), C71(H71), C27(H27), C59(H59), C34(H34), C19(H19), C9(H9),
 C29(H29), C31(H31), C56(H56), C70(H70), C65(H65), C22(H22), C10(H10), C24(H24),
  C15(H15), C68(H68), C13(H13), C16(H16), C25(H25), C78(H78), C55(H55),
 C49(H49), C12(H12), C38(H38), C74(H74), C62(H62), C36(H36), C2(H2), C35(H35),
 C3(H3), C52(H52), C63(H63), C50(H50), C5(H5), C53(H53), C77(H77), C43(H43),
 C45(H45), C37(H37), C1(H1), C75(H75), C42(H42), C76(H76), C6(H6), C41(H41),
 C46(H46)
2.c Idealised Me refined as rotating group:
 C80(H80A,H80B,H80C), C40(H40A,H40B,H40C)
;
_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 1.298
_oxdiff_exptl_absorpt_empirical_full_min 0.664