Nitrogen-rich salts based on polyamino substituted N,N′-azo-1,2,4-triazole: a new family of high-performance energetic materials
Liu, Wei; Li, Sheng-hua; Li, Yu-chuan; Yang, Yu-zhang; Yu, Yi; Pang, Si-ping; J. Mater. Chem. A 2 (2014) 15978–; doi:10.1039/C4TA03016H

data_7235780
_publ_section_title
;
 Nitrogen-rich salts based on polyamino substituted
 N,N&#x2032;-azo-1,2,4-triazole: a new family of high-performance
 energetic materials
;
_journal_issue                   38
_journal_name_full               'J. Mater. Chem. A'
_journal_page_first              15978
_journal_paper_doi               10.1039/C4TA03016H
_journal_volume                  2
_journal_year                    2014
_chemical_formula_moiety         'C4 H8 Cl2 N10 O8'
_chemical_formula_sum            'C4 H8 Cl2 N10 O8'
_chemical_formula_weight         395.10
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                97.491(7)
_cell_angle_beta                 94.118(8)
_cell_angle_gamma                99.293(8)
_cell_formula_units_Z            1
_cell_length_a                   4.9462(9)
_cell_length_b                   7.1522(17)
_cell_length_c                   9.503(2)
_cell_measurement_reflns_used    1314
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      29.11
_cell_measurement_theta_min      2.17
_cell_volume                     327.45(12)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2009)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 7.314
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.928
_diffrn_measurement_device_type  'Rigaku Saturn70 CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0294
_diffrn_reflns_av_unetI/netI     0.0468
_diffrn_reflns_Laue_measured_fraction_full 0.965
_diffrn_reflns_Laue_measured_fraction_max 0.928
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3241
_diffrn_reflns_point_group_measured_fraction_full 0.965
_diffrn_reflns_point_group_measured_fraction_max 0.928
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.110
_diffrn_reflns_theta_min         2.171
_exptl_absorpt_coefficient_mu    0.569
_exptl_absorpt_correction_T_max  0.893
_exptl_absorpt_correction_T_min  0.747
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.004
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             200
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.451
_refine_diff_density_min         -0.406
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       0.37(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     126
_refine_ls_number_reflns         1633
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0330
_refine_ls_R_factor_gt           0.0301
_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^)+(0.0479P)^2^+0.0487P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0857
_refine_ls_wR_factor_ref         0.0868
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1464
_reflns_number_total             1633
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4ta03016h2.cif
_cod_data_source_block           added_by_encifer
_cod_database_code               7235780
_shelx_estimated_absorpt_t_min   0.876
_shelx_estimated_absorpt_t_max   0.895
_shelxl_version_number           2013-3
_shelx_res_checksum              76757
_shelx_hkl_checksum              2881