X-ray excited ultralong room-temperature phosphorescence for organic afterglow scintillators.
Tang, Lele; Zan, Jie; Peng, Hao; Yan, Xi; Tao, Ye; Tian, Dan; Yang, Qingqing; Li, Huanhuan; Chen, Qiushui; Huang, Wei; Chen, Runfeng; Chemical communications (Cambridge, England) 56 (2020) 13559–13562; doi:10.1039/d0cc05389a

data_7127407
_publ_section_title
;
 X-ray excited ultralong room-temperature phosphorescence for organic
 afterglow scintillators.
;
_journal_issue                   88
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              13559
_journal_page_last               13562
_journal_paper_doi               10.1039/d0cc05389a
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         'C31 H19 N3 O2'
_chemical_formula_sum            'C31 H19 N3 O2'
_chemical_formula_weight         465.49
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2019-12-30
_audit_creation_method
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_audit_update_record
;
2020-06-01 deposited with the CCDC.	2020-10-05 downloaded from the CCDC.
;
_cell_angle_alpha                92.880(3)
_cell_angle_beta                 93.257(3)
_cell_angle_gamma                90.232(3)
_cell_formula_units_Z            2
_cell_length_a                   5.1443(6)
_cell_length_b                   14.4148(17)
_cell_length_c                   14.9692(16)
_cell_measurement_reflns_used    3743
_cell_measurement_temperature    296.93
_cell_measurement_theta_max      27.878
_cell_measurement_theta_min      3.01
_cell_volume                     1106.8(2)
_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)'
_diffrn_ambient_temperature      296.93
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0237
_diffrn_reflns_av_unetI/netI     0.0411
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            9157
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.878
_diffrn_reflns_theta_min         3.010
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.089
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.397
_exptl_crystal_description       needle
_exptl_crystal_F_000             484
_refine_diff_density_max         0.152
_refine_diff_density_min         -0.199
_refine_diff_density_rms         0.040
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         5182
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0721
_refine_ls_R_factor_gt           0.0475
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0474P)^2^+0.2057P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1054
_refine_ls_wR_factor_ref         0.1172
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3743
_reflns_number_total             5182
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cc05389a2.cif
_cod_data_source_block           111
_cod_depositor_comments          'Adding full bibliography for 7127407.cif.'
_cod_database_code               7127407
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C2(H2), C30(H30), C18(H18), C17(H17), C21(H21), C27(H27), C29(H29),
 C9(H9), C22(H22), C10(H10), C3(H3), C15(H15), C24(H24), C28(H28), C11(H11),
 C12(H12), C23(H23), C16(H16)
;
_olex2_submission_special_instructions 'No special instructions were received'