Crystal Structures and Properties of High-nitrogen Energetic Salts Based on (Z)-1,1-diamino-2-nitro-2-(1H-tetrazol-5-yl)ethene
Yin, Zhaoyang; Dong, Yaqun; Zeng, Zhiwei; Huang, Wei; Tang, Yongxing; New Journal of Chemistry 45 (2021) 11752–11757; doi:10.1039/D1NJ01751A

data_7060702
_publ_section_title
;
 Crystal Structures and Properties of High-nitrogen Energetic Salts Based
 on (Z)-1,1-diamino-2-nitro-2-(1H-tetrazol-5-yl)ethene
;
_journal_issue                   26
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              11752
_journal_page_last               11757
_journal_paper_doi               10.1039/D1NJ01751A
_journal_volume                  45
_journal_year                    2021
_chemical_formula_sum            'C4 H13 N13 O2'
_chemical_formula_weight         275.27
_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   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2021-05-09 deposited with the CCDC.	2021-05-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.291(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.8842(15)
_cell_length_b                   11.841(3)
_cell_length_c                   13.831(3)
_cell_measurement_reflns_used    3499
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.46
_cell_measurement_theta_min      2.27
_cell_volume                     1115.7(4)
_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 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0187
_diffrn_reflns_av_unetI/netI     0.0213
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5691
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.248
_diffrn_reflns_theta_min         2.990
_exptl_absorpt_coefficient_mu    0.134
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.639
_exptl_crystal_description       block
_exptl_crystal_F_000             576
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.215
_refine_diff_density_min         -0.277
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         2016
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0394
_refine_ls_R_factor_gt           0.0363
_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^)+(0.1100P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1229
_refine_ls_wR_factor_ref         0.1302
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1821
_reflns_number_total             2016
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1nj01751a2.cif
_cod_data_source_block           T_0m
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7060702
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.980
_shelx_estimated_absorpt_t_max   0.984
_shelx_res_checksum              54308