A pyridinium cation engineering strategy to achieve high-performance X-ray scintillation of antimony halides
Zhao, Yuan-Yuan; Chen, Jian-Cheng; Zhang, Li; Chen, Jiabin; Liao, Qing; Li, Zhong-Qiu; Lin, Meijin; Yao, Jiannian; Zhong, Yu-Wu; Chemical Science  (2026) –; doi:10.1039/D5SC08289G

data_1576404
_publ_section_title
;
 A pyridinium cation engineering strategy to achieve high-performance
 X-ray scintillation of antimony halides
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D5SC08289G
_journal_year                    2026
_chemical_formula_moiety         'Cl5 Sb, 2(C12 H11 N2 O)'
_chemical_formula_sum            'C24 H22 Cl5.01 N4 O2 Sb'
_chemical_formula_weight         697.81
_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   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2025-03-13
_audit_creation_method
;
Olex2 1.5
(compiled 2021.07.19 svn.r715e62df for OlexSys, GUI svn.r6383)
;
_audit_update_record
;
2025-03-14 deposited with the CCDC.	2025-12-04 downloaded from the CCDC.
;
_cell_angle_alpha                104.076(2)
_cell_angle_beta                 101.790(2)
_cell_angle_gamma                96.385(2)
_cell_formula_units_Z            2
_cell_length_a                   6.9093(2)
_cell_length_b                   12.2402(3)
_cell_length_c                   16.5732(4)
_cell_measurement_reflns_used    14843
_cell_measurement_temperature    170.00(10)
_cell_measurement_theta_max      30.4060
_cell_measurement_theta_min      1.7110
_cell_volume                     1311.60(6)
_computing_cell_refinement       'CrysAlisPro 1.171.39.45i (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.45i (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.45i (Rigaku OD, 2018)'
_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    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      170.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.813
_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    -44.00  80.00   0.50    0.50    --   -8.90  45.00 177.46  248
  2  \w    -78.00 -37.00   0.50    0.50    --   -8.90  45.00  75.05   82
  3  \w    -33.00  72.00   0.50    0.50    --   -8.90  45.00  75.05  210
  4  \w    -49.00 -23.00   0.50    0.50    --   -8.90  45.00 120.00   52
  5  \w    -20.00  24.00   0.50    0.50    --   -8.90  45.00 120.00   88
  6  \w     55.00  80.00   0.50    0.50    --   -8.90  45.00 120.00   50
  7  \w    -95.00 -56.00   0.50    0.50    --   -8.90  45.00 150.00   78
  8  \w    -48.00  53.00   0.50    0.50    --   -8.90  45.00  -6.20  202
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC10 (RCD3): fixed-chi single'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0024217000
_diffrn_orient_matrix_UB_12      -0.0144814000
_diffrn_orient_matrix_UB_13      0.0390732000
_diffrn_orient_matrix_UB_21      -0.1027043000
_diffrn_orient_matrix_UB_22      -0.0253336000
_diffrn_orient_matrix_UB_23      -0.0151371000
_diffrn_orient_matrix_UB_31      0.0277354000
_diffrn_orient_matrix_UB_32      -0.0531331000
_diffrn_orient_matrix_UB_33      -0.0176071000
_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  0.0178
_diffrn_reflns_av_unetI/netI     0.0207
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.813
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            19041
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.813
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.432
_diffrn_reflns_theta_min         1.740
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.593
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.26566
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.45i (Rigaku Oxford Diffraction, 2018)
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    1.767
_exptl_crystal_description       plate
_exptl_crystal_F_000             692
_refine_diff_density_max         0.419
_refine_diff_density_min         -0.530
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     341
_refine_ls_number_reflns         6462
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0206
_refine_ls_R_factor_gt           0.0184
_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^)+(0.0220P)^2^+0.5086P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0449
_refine_ls_wR_factor_ref         0.0455
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6041
_reflns_number_total             6462
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc08289g2.cif
_cod_data_source_block           mx15208
_cod_database_code               1576404
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         CHNOSbCl
_chemical_oxdiff_usercomment     CHNOSbCl
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N2(H2), N4(H4A), C22(H22), C10(H10), C21(H21), C12(H12), C1(H1A), C17(H17),
 C9(H9), C5(H5), C4(H4), C11(H11), C3(H3), C16(H16), C15(H15), C13(H13),
 C14(H14), C2(H2A)
;
_shelx_res_checksum              58954
_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 2.086
_oxdiff_exptl_absorpt_empirical_full_min 0.466