Nitrogen-rich salts of 1-aminotetrazol-5-one: oxygen-containing insensitive energetic materials with high thermal stability
Yin, Xin; Wu, Jin-Ting; Jin, Xin; Xu, Cai-Xia; He, Piao; Li, Tong; Wang, Kun; Qin, Jian; Zhang, Jian-Guo; RSC Adv. 5 (2015) 60005–; doi:10.1039/C5RA07649H

data_7221188
_publ_section_title
;
 Nitrogen-rich salts of 1-aminotetrazol-5-one: oxygen-containing
 insensitive energetic materials with high thermal stability
;
_journal_issue                   74
_journal_name_full               'RSC Adv.'
_journal_page_first              60005
_journal_paper_doi               10.1039/C5RA07649H
_journal_volume                  5
_journal_year                    2015
_chemical_formula_sum            'C3 H8 N10 O'
_chemical_formula_weight         200.19
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-08-11 deposited with the CCDC.
2015-07-06 downloaded from the CCDC.
;
_cell_angle_alpha                76.8520(10)
_cell_angle_beta                 88.343(2)
_cell_angle_gamma                65.4060(10)
_cell_formula_units_Z            2
_cell_length_a                   6.0700(6)
_cell_length_b                   7.1682(7)
_cell_length_c                   10.6018(9)
_cell_measurement_reflns_used    500
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      21.839
_cell_measurement_theta_min      3.217
_cell_volume                     407.32(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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 0.983
_diffrn_measured_fraction_theta_max 0.983
_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  0.0513
_diffrn_reflns_av_sigmaI/netI    0.0780
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            2105
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         3.22
_exptl_absorpt_coefficient_mu    0.132
_exptl_absorpt_correction_T_max  0.9908
_exptl_absorpt_correction_T_min  0.9805
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.632
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             208
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.470
_refine_diff_density_min         -0.450
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     127
_refine_ls_number_reflns         1427
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.1121
_refine_ls_R_factor_gt           0.0817
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0987P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1930
_refine_ls_wR_factor_ref         0.2065
_reflns_number_gt                873
_reflns_number_total             1427
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ra07649h2.cif
_cod_data_source_block           140626g
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7221188