A dicationic ionic liquid strategy to enhance the thermal stability of manganese bromide scintillators.
Chen, Guo-Yang; Lin, Hao-Wei; Ablez, Abdusalam; Guo, Xin-Pin; Ren, Yu-Wei; Luo, Jia-Hua; Zou, Qing-Hua; Du, Ke-Zhao; Wang, Ze-Ping; Huang, Xiao-Ying; Chemical science 17 (2026) 5532–5541; doi:10.1039/d5sc07813j

data_1576904
_publ_section_title
;
 A dicationic ionic liquid strategy to enhance the thermal stability of
 manganese bromide scintillators.
;
_journal_issue                   11
_journal_name_full               'Chemical science'
_journal_page_first              5532
_journal_page_last               5541
_journal_paper_doi               10.1039/d5sc07813j
_journal_volume                  17
_journal_year                    2026
_chemical_formula_sum            'C16 H34 Br4 Mn N2'
_chemical_formula_weight         629.03
_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             2025-11-28
_audit_creation_method
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_audit_update_record
;
2025-12-10 deposited with the CCDC.	2026-01-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.395(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.6593(5)
_cell_length_b                   15.9035(6)
_cell_length_c                   13.8171(5)
_cell_measurement_reflns_used    5030
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      30.569
_cell_measurement_theta_min      1.911
_cell_volume                     2342.22(16)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_diffrn_ambient_temperature      300(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.767
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0233
_diffrn_reflns_av_unetI/netI     0.0324
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.767
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            15238
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.767
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.569
_diffrn_reflns_theta_min         1.911
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    7.389
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.49525
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.784
_exptl_crystal_description       flake
_exptl_crystal_F_000             1236
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.849
_refine_diff_density_min         -0.540
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     210
_refine_ls_number_reflns         5512
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0754
_refine_ls_R_factor_gt           0.0407
_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^)+(0.0422P)^2^+2.6705P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0935
_refine_ls_wR_factor_ref         0.1050
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3596
_reflns_number_total             5512
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc07813j3.cif
_cod_data_source_block           x
_cod_database_code               1576904
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_max   0.404
_shelx_estimated_absorpt_t_min   0.320
_olex2_refinement_description
;
1. Restrained distances
 C8-C9
 1.52 with sigma of 0.01
 C10-C11 \\sim C11-C12 \\sim C12-C13 \\sim C13-C14
 with sigma of 0.01
 C9-C10 \\sim C9-C14 \\sim C9-C16
 with sigma of 0.01
2. Rigid bond restraints
 N2, C9
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
3.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B),
 C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B),
 C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B)
3.b Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C16(H16A,H16B,H16C)
;
_shelx_res_checksum              58618
_olex2_submission_special_instructions 'No special instructions were received'