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_1576906
_publ_section_title
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 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_moiety         'Br4 Mn, C14 H30 N2'
_chemical_formula_sum            'C14 H30 Br4 Mn N2'
_chemical_formula_weight         600.98
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2025-02-19
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
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2025-07-24 deposited with the CCDC.	2026-01-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.7989(4)
_cell_length_b                   14.7459(5)
_cell_length_c                   16.2993(5)
_cell_measurement_reflns_used    4683
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.0475
_cell_measurement_theta_min      2.3146
_cell_volume                     2114.80(14)
_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, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.793
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0290
_diffrn_reflns_av_unetI/netI     0.0431
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.793
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            9671
_diffrn_reflns_point_group_measured_fraction_full 0.955
_diffrn_reflns_point_group_measured_fraction_max 0.719
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.047
_diffrn_reflns_theta_min         2.499
_exptl_absorpt_coefficient_mu    8.178
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71940
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.888
_exptl_crystal_description       block
_exptl_crystal_F_000             1172
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.946
_refine_diff_density_min         -0.602
_refine_diff_density_rms         0.127
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.327(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     193
_refine_ls_number_reflns         4457
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0442
_refine_ls_R_factor_gt           0.0362
_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^)+(0.0298P)^2^+2.4531P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0678
_refine_ls_wR_factor_ref         0.0698
_reflns_Friedel_coverage         0.611
_reflns_Friedel_fraction_full    0.896
_reflns_Friedel_fraction_max     0.623
_reflns_number_gt                3997
_reflns_number_total             4457
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc07813j2.cif
_cod_data_source_block           x
_cod_database_code               1576906
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.495
_shelx_estimated_absorpt_t_min   0.373
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.67313
 0.32687
2.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C6(H6A,H6B), C7(H7A,H7B),
 C8(H8A,H8B), C9(H9A,H9B), C10(H10B,H10A), C11(H11A,H11B), C12(H12A,H12B),
 C13(H13A,H13B)
2.b Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C14(H14A,H14B,H14C)
;
_shelx_res_checksum              34461
_olex2_submission_special_instructions 'No special instructions were received'