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_1573981
_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         'C H2 Cl2, C32 H21 N O2'
_chemical_formula_sum            'C33 H23 Cl2 N O2'
_chemical_formula_weight         536.42
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-03-18
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2024-03-18 deposited with the CCDC.	2025-02-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.143(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.8697(6)
_cell_length_b                   26.1356(9)
_cell_length_c                   7.9805(3)
_cell_measurement_reflns_used    9535
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      29.3490
_cell_measurement_theta_min      1.6670
_cell_volume                     2565.04(19)
_computing_cell_refinement       'CrysAlisPro 1.171.43.106a (Rigaku OD, 2024)'
_computing_data_collection
'CrysAlisPro system (CCD 43.106a 64-bit (release 01-02-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.106a (Rigaku OD, 2024)'
_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 0.780
_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    -31.00  58.00   0.50    1.26    --  -11.30  70.00 100.00  178
  2  \w    -29.00  32.00   0.50    1.26    --  -11.30  19.00 -90.00  122
  3  \w    -75.00  17.00   0.50    1.26    --  -11.30 -70.00 -31.00  184
  4  \w      0.00  26.00   0.50    1.26    --   10.44 -99.00-150.00   52
;
_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      -0.0433528000
_diffrn_orient_matrix_UB_12      0.0177344000
_diffrn_orient_matrix_UB_13      -0.0289005000
_diffrn_orient_matrix_UB_21      0.0278526000
_diffrn_orient_matrix_UB_22      0.0121331000
_diffrn_orient_matrix_UB_23      -0.0537564000
_diffrn_orient_matrix_UB_31      -0.0259694000
_diffrn_orient_matrix_UB_32      -0.0165611000
_diffrn_orient_matrix_UB_33      -0.0701461000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0310
_diffrn_reflns_av_unetI/netI     0.0411
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.780
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            16607
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.780
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.540
_diffrn_reflns_theta_min         1.656
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.286
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65794
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.106a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.389
_exptl_crystal_description       plate
_exptl_crystal_F_000             1112
_refine_diff_density_max         0.494
_refine_diff_density_min         -0.720
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         5587
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0809
_refine_ls_R_factor_gt           0.0589
_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^)+(0.1015P)^2^+1.9972P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1674
_refine_ls_wR_factor_ref         0.1832
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4162
_reflns_number_total             5587
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc00316d6.cif
_cod_data_source_block           5280-100k_autored
_cod_depositor_comments
'Adding full bibliography for 1573980--1573982.cif.'
_cod_original_cell_volume        2565.04(18)
_cod_database_code               1573981
_shelx_shelxl_version_number     2018/3
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.30
_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:
 C32(H32A,H32B)
2.b Aromatic/amide H refined with riding coordinates:
 C11(H11), C24(H24), C21(H21), C22(H22), C9(H9), C8(H8), C18(H18), C5(H5),
 C27(H27), C14(H14), C4(H4), C3(H3), C28(H28), C15(H15), C17(H17), C2(H2),
 C1(H1), C31(H31), C16(H16), C29(H29), C30(H30)
;
_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 1.489
_oxdiff_exptl_absorpt_empirical_full_min 0.733