Dinitramide salts based on nitropyrazole-diaminotriazole hybrid: novel ionic energetic materials with high-energy and low-sensitivity.
Cai, Jinxiong; Xia, Yingqi; Zhang, Hui; Su, Dongshuai; Lai, Qi; Yin, Ping; Pang, Siping; Physical chemistry chemical physics : PCCP  (2025) –; doi:10.1039/d4cp03051f

data_7249847
_publ_section_title
;
 Dinitramide salts based on nitropyrazole-diaminotriazole hybrid: novel
 ionic energetic materials with high-energy and low-sensitivity.
;
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_paper_doi               10.1039/d4cp03051f
_journal_year                    2025
_chemical_formula_sum            'C5 H7 Cl N8 O6'
_chemical_formula_weight         310.64
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2023-11-13 deposited with the CCDC.	2025-01-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 113.385(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.562(4)
_cell_length_b                   10.716(4)
_cell_length_c                   10.676(4)
_cell_measurement_reflns_used    2858
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.35
_cell_measurement_theta_min      2.30
_cell_volume                     1109.1(7)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0229
_diffrn_reflns_av_unetI/netI     0.0259
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6753
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.586
_diffrn_reflns_theta_min         2.295
_exptl_absorpt_coefficient_mu    0.394
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.860
_exptl_crystal_description       block
_exptl_crystal_F_000             632
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.130
_refine_diff_density_max         0.834
_refine_diff_density_min         -0.531
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         2552
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0593
_refine_ls_R_factor_gt           0.0522
_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^)+(0.1600P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1982
_refine_ls_wR_factor_ref         0.2102
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2166
_reflns_number_total             2552
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4cp03051f2.cif
_cod_data_source_block           cjx2glsy_0m
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7249847
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.929
_shelx_estimated_absorpt_t_max   0.951
_shelx_res_checksum              3668
_shelx_hkl_checksum              66845