Controllable Synthesis of Perovskite Solid Solutions as New-Concept Energetic Materials via Thermodynamic Equilibrium
Li, Min; Han, Dandan; Lin, Zheng; Qi, Xiujuan; Xia, Honglei; Wang, Zhao; Zhang, Qinghua; Gong, Junbo; Chemical Science  (2025) –; doi:10.1039/D5SC05641A

data_1576247
_publ_section_title
;
 Controllable Synthesis of Perovskite Solid Solutions as New-Concept
 Energetic Materials via Thermodynamic Equilibrium
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D5SC05641A
_journal_year                    2025
_chemical_formula_moiety         'Cl3 Na0.285 O12, C6 H14 N2, 0.715(N)'
_chemical_formula_sum            'C6 H14 Cl3 N2.72 Na0.28 O12'
_chemical_formula_weight         429.11
_space_group_crystal_system      cubic
_space_group_IT_number           205
_space_group_name_Hall           '-P 2ac 2ab 3'
_space_group_name_H-M_alt        'P a -3'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2024-12-30
_audit_creation_method
;
Olex2 1.5-ac6-020
(compiled 2024.02.14 svn.r2f8d729c for Rigaku Oxford Diffraction, GUI svn.r6966)
;
_audit_update_record
;
2025-06-17 deposited with the CCDC.	2025-11-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   14.3319(3)
_cell_length_b                   14.3319(3)
_cell_length_c                   14.3319(3)
_cell_measurement_reflns_used    9489
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      75.8440
_cell_measurement_theta_min      3.0520
_cell_volume                     2943.82(11)
_computing_cell_refinement       'CrysAlisPro 1.171.43.127a (Rigaku OD, 2024)'
_computing_data_collection       'CrysAlisPro 1.171.43.127a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.127a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5-ac6-020 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac6-020 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.988
_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     39.00 101.00   0.50    0.21    --  106.84 -95.00-150.00  124
  2  \w    -48.00 -23.00   0.50    0.05    --  -46.47 125.00-150.00   50
  3  \w    -80.00 -35.00   0.50    0.21    --  -97.00  95.00   2.00   90
  4  \w    -74.00 -27.00   0.50    0.21    --  -97.00  61.00   0.00   94
  5  \w    -52.00 -27.00   0.50    0.21    --  -97.00  45.00  30.00   50
  6  \w    -54.00 -29.00   0.50    0.21    --  -97.00  45.00  60.00   50
  7  \w   -164.00-112.00   0.50    0.21    --  -97.00-105.00 -80.00  104
  8  \w    -15.00  21.00   0.50    0.05    --   46.47 -19.00-150.00   72
  9  \w    -15.00  20.00   0.50    0.05    --   46.47 -19.00-120.00   70
 10  \w    -28.00  34.00   0.50    0.05    --   46.47 -33.00  15.00  124
 11  \w     63.00 153.00   0.50    0.21    --  106.84 160.00-177.00  180
 12  \w     39.00  64.00   0.50    0.21    --  106.84 -61.00-150.00   50
 13  \w     54.00 100.00   0.50    0.21    --  106.84 -77.00-120.00   92
 14  \w     34.00  59.00   0.50    0.21    --  106.84 -61.00  30.00   50
 15  \w     39.00  82.00   0.50    0.21    --  106.84 -77.00  60.00   86
 16  \w     63.00  89.00   0.50    0.05    --   46.47-125.00  30.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0827523000
_diffrn_orient_matrix_UB_12      -0.0642868000
_diffrn_orient_matrix_UB_13      0.0242263000
_diffrn_orient_matrix_UB_21      -0.0064788000
_diffrn_orient_matrix_UB_22      -0.0306063000
_diffrn_orient_matrix_UB_23      -0.1028534000
_diffrn_orient_matrix_UB_31      0.0683604000
_diffrn_orient_matrix_UB_32      -0.0804737000
_diffrn_orient_matrix_UB_33      0.0197260000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0243
_diffrn_reflns_av_unetI/netI     0.0093
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12235
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.219
_diffrn_reflns_theta_min         5.346
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    6.444
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77363
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.127a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.936
_exptl_crystal_description       block
_exptl_crystal_F_000             1753
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.501
_refine_diff_density_min         -0.366
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       0.00063(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.209
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     77
_refine_ls_number_reflns         1028
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.209
_refine_ls_R_factor_all          0.0376
_refine_ls_R_factor_gt           0.0368
_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^)+(0.0344P)^2^+5.8040P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0975
_refine_ls_wR_factor_ref         0.0980
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1004
_reflns_number_total             1028
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc05641a2.cif
_cod_data_source_block           1
_cod_original_cell_volume        2943.82(18)
_cod_database_code               1576247
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         chonNa
_shelx_estimated_absorpt_t_max   0.466
_shelx_estimated_absorpt_t_min   0.319
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H) groups
2. Shared sites
{Na1, N3}
{Na2, N4}
3. Uiso/Uaniso restraints and constraints
Uanis(Na1) = Uanis(N3)
Uanis(Na2) = Uanis(N4)
4. Others
 Sof(N3)=0.16667*(1-FVAR(2))
 Sof(Na1)=0.16667*FVAR(2)
 Sof(N4)=0.16667*(1-FVAR(3))
 Sof(Na2)=0.16667*FVAR(3)
5.a Riding coordinates:
 N1(H1), N2(H2)
5.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B)
;
_shelx_res_checksum              45849
_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 1.414
_oxdiff_exptl_absorpt_empirical_full_min 0.811