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_1576905
_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             2025-11-20
_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                 90.827(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.8247(7)
_cell_length_b                   16.1344(8)
_cell_length_c                   13.9638(10)
_cell_measurement_reflns_used    3333
_cell_measurement_temperature    450(2)
_cell_measurement_theta_max      31.4678
_cell_measurement_theta_min      1.9289
_cell_volume                     2438.5(3)
_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      450(2)
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.989
_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  0.1089
_diffrn_reflns_av_unetI/netI     0.1004
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            20282
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.370
_diffrn_reflns_theta_min         2.266
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    7.097
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.52864
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.90a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.713
_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         0.527
_refine_diff_density_min         -0.380
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     210
_refine_ls_number_reflns         4928
_refine_ls_number_restraints     462
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.1974
_refine_ls_R_factor_gt           0.0882
_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^)+(0.0809P)^2^+6.3216P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1930
_refine_ls_wR_factor_ref         0.2460
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2143
_reflns_number_total             4928
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc07813j3.cif
_cod_data_source_block           X
_cod_database_code               1576905
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_max   0.416
_shelx_estimated_absorpt_t_min   0.331
_olex2_refinement_description
;
1. Restrained distances
 C1-C2 = C2-C3 = C3-C4 = C4-C5 = C10-C11 = C11-C12 = C12-C13 = C13-C14
 1.55 with sigma of 0.015
 N1-C1 = N1-C5 = N2-C10 = N2-C14 = N1-C6 = N1-C15 = N2-C9 = N2-C16
 1.4 with sigma of 0.015
 C1-C5 = C1-C15 = C1-C6 = C5-C6 = C5-C15 = C6-C15 = C9-C10 = C9-C14 = C9-C16 =
 C10-C14 = C10-C16 = C14-C16 = C6-C8 = C7-C9 = N1-C7 = N2-C8
 2.45 with sigma of 0.01
 C1-C3 = C2-C4 = C3-C5 = C1-C5 = C10-C12 = C11-C13 = C12-C14 = C10-C14
 2.45 with sigma of 0.02
 C6-C7 = C7-C8 = C8-C9
 1.55 with sigma of 0.015
 H9A-H14B = H7B-H15C
 2.1 with sigma of 0.01
2. Rigid bond restraints
 N2, C9
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C4, C5
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 N2, C10
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3. Uiso/Uaniso restraints and constraints
N1 \\sim N2 \\sim C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7
\\sim C8 \\sim C9 \\sim C10 \\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim C15
\\sim C16: within 3.8A with sigma of 0.04 and sigma for terminal atoms of 0.08
within 3.8A
4.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)
4.b Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C16(H16A,H16B,H16C)
;
_shelx_res_checksum              1959
_olex2_submission_special_instructions 'No special instructions were received'