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_1576403
_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         'Cl4 Sb, C13 H12 N'
_chemical_formula_sum            'C13 H12 Cl4 N Sb'
_chemical_formula_weight         445.79
_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
_audit_creation_date             2024-06-17
_audit_creation_method
;
Olex2 1.5
(compiled 2021.07.19 svn.r715e62df for OlexSys, GUI svn.r6383)
;
_audit_update_record
;
2024-06-17 deposited with the CCDC.	2025-12-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.248(16)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.746(2)
_cell_length_b                   12.8783(18)
_cell_length_c                   7.5195(13)
_cell_measurement_reflns_used    3672
_cell_measurement_temperature    296.2(3)
_cell_measurement_theta_max      27.5480
_cell_measurement_theta_min      1.9670
_cell_volume                     1612.0(4)
_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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      296.2(3)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.833
_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    -95.00 -52.00   0.50    8.40    --   -8.90  45.00 150.00   86
  2  \w    -23.00  64.00   0.50    8.40    --   -8.90  45.00 150.00  174
  3  \w    -61.00  80.00   0.50    8.40    --   -8.90  45.00  30.00  282
;
_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      0.0301947000
_diffrn_orient_matrix_UB_12      -0.0388773000
_diffrn_orient_matrix_UB_13      0.0047836000
_diffrn_orient_matrix_UB_21      0.0300556000
_diffrn_orient_matrix_UB_22      0.0388572000
_diffrn_orient_matrix_UB_23      0.0076319000
_diffrn_orient_matrix_UB_31      0.0007449000
_diffrn_orient_matrix_UB_32      -0.0012517000
_diffrn_orient_matrix_UB_33      0.0946221000
_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  0.0442
_diffrn_reflns_av_unetI/netI     0.0552
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.833
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            12010
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.833
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.241
_diffrn_reflns_theta_min         1.999
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.359
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.05021
_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            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.837
_exptl_crystal_description       plate
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.033
_refine_diff_density_min         -0.777
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         4001
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.1048
_refine_ls_R_factor_gt           0.0635
_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^)+(0.0687P)^2^+2.4293P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1351
_refine_ls_wR_factor_ref         0.1500
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2653
_reflns_number_total             4001
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc08289g2.cif
_cod_data_source_block           mx13742
_cod_database_code               1576403
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         CHNSbCl
_chemical_oxdiff_usercomment     CHNSbCl
_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:
 N9(H9), C11(H11), C7(H7), C10(H10), C17(H17), C8(H8), C15(H15), C12(H12),
 C16(H16), C13(H13), C19(H19), C18(H18)
;
_shelx_res_checksum              46581
_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 6.634
_oxdiff_exptl_absorpt_empirical_full_min 0.325