A hot exciton organic glassy scintillator for high-resolution X-ray imaging.
Yang, Xi; Chen, Jingru; Zhang, Yang; Di, Yiming; Zhang, Guozhen; Chen, Songhua; Chen, Hongming; Lin, Mei-Jin; Chemical science 15 (2024) 18933–18942; doi:10.1039/d4sc05544f

data_1572883
_publ_section_title
;
 A hot exciton organic glassy scintillator for high-resolution X-ray
 imaging.
;
_journal_issue                   45
_journal_name_full               'Chemical science'
_journal_page_first              18933
_journal_page_last               18942
_journal_paper_doi               10.1039/d4sc05544f
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         '0.5(C42 H30 F2 N2)'
_chemical_formula_sum            'C21 H15 F N'
_chemical_formula_weight         300.34
_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
_atom_sites_solution_primary     iterative
_audit_creation_date             2024-06-21
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2024-08-05 deposited with the CCDC.	2024-10-17 downloaded from the CCDC.
;
_cell_angle_alpha                100.540(4)
_cell_angle_beta                 105.121(4)
_cell_angle_gamma                91.458(4)
_cell_formula_units_Z            4
_cell_length_a                   10.0731(4)
_cell_length_b                   12.6282(6)
_cell_length_c                   12.9970(6)
_cell_measurement_reflns_used    5694
_cell_measurement_temperature    298
_cell_measurement_theta_max      27.2510
_cell_measurement_theta_min      1.8280
_cell_volume                     1564.45(13)
_computing_cell_refinement       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      298.0
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.848
_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     63.00  93.00   0.50    2.00    --    5.00  38.00 -18.00   60
  2  \w    -59.00 -33.00   0.50    2.00    --   -9.80  38.00 -18.00   52
  3  \w    -84.00  23.00   0.50    2.00    --   -9.80  55.00  90.00  214
  4  \w    -86.00 -60.00   0.50    2.00    --   -9.80  55.00 -90.00   52
  5  \w     32.00  80.00   0.50    2.00    --   -9.80  55.00 -90.00   96
  6  \w    -98.00 -61.00   0.50    2.00    --   -9.80  55.00  30.00   74
  7  \w    -47.00  60.00   0.50    2.00    --   -9.80  55.00  30.00  214
  8  \w    -99.00  80.00   0.50    2.00    --   -9.80  55.00 120.00  358
  9  \w     -7.00  18.00   0.50    2.00    --   -9.80  38.00 -18.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RCD3): quarter-chi single'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0630654000
_diffrn_orient_matrix_UB_12      0.0107055000
_diffrn_orient_matrix_UB_13      -0.0347833000
_diffrn_orient_matrix_UB_21      -0.0155076000
_diffrn_orient_matrix_UB_22      0.0336466000
_diffrn_orient_matrix_UB_23      0.0447160000
_diffrn_orient_matrix_UB_31      0.0336817000
_diffrn_orient_matrix_UB_32      0.0451319000
_diffrn_orient_matrix_UB_33      -0.0107072000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0323
_diffrn_reflns_av_unetI/netI     0.0430
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.848
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            23400
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.848
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.412
_diffrn_reflns_theta_min         2.092
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95683
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.28b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.275
_exptl_crystal_description       block
_exptl_crystal_F_000             628
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.140
_refine_diff_density_min         -0.178
_refine_diff_density_rms         0.037
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         7329
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0905
_refine_ls_R_factor_gt           0.0472
_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^)+(0.0506P)^2^+0.1373P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1040
_refine_ls_wR_factor_ref         0.1187
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4413
_reflns_number_total             7329
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4sc05544f2.cif
_cod_data_source_block           20230913-dtpa2f
_cod_depositor_comments
'Adding full bibliography for 1572883--1572884.cif.'
_cod_original_cell_volume        1564.44(13)
_cod_database_code               1572883
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.984
_shelx_estimated_absorpt_t_min   0.984
_reflns_odcompleteness_completeness 99.91
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H006(0.053) H009(0.053) H00E(0.054) H00H(0.058) H00J(0.059)
 H00L(0.061) H00N(0.061) H00O(0.064) H00P(0.057) H00Q(0.063) H00R(0.068)
 H00S(0.065) H00T(0.067) H00U(0.068) H00V(0.064) H00W(0.073) H00X(0.069)
 H00Y(0.073) H00Z(0.073) H010(0.075) H011(0.079) H012(0.082) H013(0.08)
 H014(0.08) H015(0.087) H016(0.081) H017(0.094) H018(0.09) H019(0.094)
 H01A(0.098)
 Fixed X: H006(-0.228865) H009(0.202992) H00E(0.286451) H00H(0.004148)
 H00J(0.570621) H00L(-0.004786) H00N(0.312831) H00O(0.085509) H00P(0.390908)
 H00Q(0.677566) H00R(0.835537) H00S(0.541283) H00T(-0.015666) H00U(0.327105)
 H00V(0.122298) H00W(0.70704) H00X(0.301176) H00Y(0.177674) H00Z(0.447222)
 H010(0.479108) H011(0.935858) H012(-0.053996) H013(0.99936) H014(-0.150486)
 H015(0.542948) H016(0.671612) H017(0.548436) H018(0.434308) H019(0.692093)
 H01A(0.72428)
 Fixed Y: H006(1.019388) H009(0.840456) H00E(0.678203) H00H(0.329179)
 H00J(0.691332) H00L(0.700348) H00N(0.303646) H00O(0.539558) H00P(0.559143)
 H00Q(1.096867) H00R(0.928215) H00S(0.853254) H00T(0.447687) H00U(0.373907)
 H00V(0.784523) H00W(0.844442) H00X(0.917558) H00Y(0.144222) H00Z(0.916722)
 H010(0.59706) H011(0.88282) H012(0.136633) H013(0.925877) H014(0.289061)
 H015(0.368942) H016(1.242468) H017(1.228959) H018(1.06762) H019(0.595957)
 H01A(0.48268)
 Fixed Z: H006(0.993516) H009(0.834868) H00E(0.779731) H00H(0.403045)
 H00J(0.628344) H00L(1.003152) H00N(0.874258) H00O(0.954767) H00P(0.568741)
 H00Q(0.691329) H00R(0.732216) H00S(0.450734) H00T(0.733568) H00U(0.67152)
 H00V(0.537624) H00W(0.357451) H00X(0.593075) H00Y(0.83658) H00Z(0.813551)
 H010(0.941762) H011(0.450154) H012(0.751554) H013(0.637369) H014(0.701272)
 H015(0.642831) H016(0.8235) H017(0.947943) H018(0.940551) H019(0.907596)
 H01A(0.757454)
;
_shelx_res_checksum              52583
_shelx_hkl_checksum              80805
_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 1.050
_oxdiff_exptl_absorpt_empirical_full_min 0.969