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_7060703
_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_moiety         'C3 H4 N7 O2, C H6 N3'
_chemical_formula_sum            'C4 H10 N10 O2'
_chemical_formula_weight         230.19
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_audit_creation_date             2021-05-09
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-05-11 deposited with the CCDC.	2021-05-27 downloaded from the CCDC.
;
_cell_angle_alpha                85.603(2)
_cell_angle_beta                 86.325(2)
_cell_angle_gamma                83.788(2)
_cell_formula_units_Z            4
_cell_length_a                   8.4130(4)
_cell_length_b                   9.8706(4)
_cell_length_c                   11.1959(4)
_cell_measurement_reflns_used    7611
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      27.09
_cell_measurement_theta_min      2.86
_cell_volume                     920.08(7)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      170.0
_diffrn_measured_fraction_theta_full 0.9978
_diffrn_measured_fraction_theta_max 0.9975
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0375
_diffrn_reflns_av_unetI/netI     0.0303
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            19709
_diffrn_reflns_theta_full        27.1155
_diffrn_reflns_theta_max         27.12
_diffrn_reflns_theta_min         2.44
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.136
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.6617
_exptl_crystal_description       block
_exptl_crystal_F_000             480.1740
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.3204
_refine_diff_density_min         -0.2471
_refine_diff_density_rms         0.0607
_refine_ls_d_res_high            0.7797
_refine_ls_d_res_low             8.3503
_refine_ls_goodness_of_fit_ref   1.0696
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     369
_refine_ls_number_reflns         4067
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0696
_refine_ls_R_factor_all          0.0420
_refine_ls_R_factor_gt           0.0340
_refine_ls_shift/su_max          0.0002
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0492P)^2^+0.1978P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0863
_refine_ls_wR_factor_ref         0.0933
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              10
_reflns_limit_h_min              -10
_reflns_limit_k_max              12
_reflns_limit_k_min              -12
_reflns_limit_l_max              14
_reflns_limit_l_min              0
_reflns_number_gt                3448
_reflns_number_total             4067
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d1nj01751a2.cif
_cod_data_source_block           mo_210508_Y_0m
_cod_database_code               7060703
_olex2_refinement_description
;
;
_olex2_submission_special_instructions 'No special instructions were received'