3,4-Diamino-1,2,4-triazole based energetic salts: synthesis, characterization, and energetic properties
Wu, Jin-Ting; Zhang, Jian-Guo; Yin, Xin; Cheng, Zi-Yuan; Xu, Cai-Xia; New J. Chem. 39 (2015) 5265–; doi:10.1039/C5NJ00182J

data_7054787
_publ_section_title
;
 3,4-Diamino-1,2,4-triazole based energetic salts: synthesis,
 characterization, and energetic properties
;
_journal_issue                   7
_journal_name_full               'New J. Chem.'
_journal_page_first              5265
_journal_paper_doi               10.1039/C5NJ00182J
_journal_volume                  39
_journal_year                    2015
_chemical_formula_sum            'C2 H6 N6 O3'
_chemical_formula_weight         162.13
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-03-17 deposited with the CCDC.
2015-04-09 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 112.003(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.5269(7)
_cell_length_b                   6.2650(4)
_cell_length_c                   12.7601(11)
_cell_measurement_temperature    298(2)
_cell_volume                     632.01(9)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0554
_diffrn_reflns_av_unetI/netI     0.2012
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            3268
_diffrn_reflns_theta_full        26.25
_diffrn_reflns_theta_max         26.25
_diffrn_reflns_theta_min         2.58
_exptl_absorpt_coefficient_mu    0.153
_exptl_absorpt_correction_T_max  0.9730
_exptl_absorpt_correction_T_min  0.9413
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.704
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             336
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.237
_refine_diff_density_min         -0.357
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     158
_refine_ls_number_reflns         1261
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.1130
_refine_ls_R_factor_gt           0.0851
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+1.0610P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2642
_refine_ls_wR_factor_ref         0.3002
_reflns_number_gt                784
_reflns_number_total             1261
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5nj00182j1.cif
_cod_data_source_block           ww
_cod_depositor_comments
'Adding full bibliography for 7054784--7054789.cif.'
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7054787