5-Amino-1H-1,2,4-triazole-3-carbohydrazide and its applications in the synthesis of energetic salts: a new strategy for constructing the nitrogen-rich cation based on the energetic moiety combination.
Zhang, Guojie; Chen, Ya; Liao, Longyu; Lu, Huanchang; Zhang, Zhenqi; Ma, Qing; Yang, Hongwei; Fan, Guijuan; Dalton transactions (Cambridge, England : 2003) 47 (2018) 13391–13401; doi:10.1039/c8dt01760c

data_7047314
_publ_section_title
;
 5-Amino-1H-1,2,4-triazole-3-carbohydrazide and its applications in the
 synthesis of energetic salts: a new strategy for constructing the
 nitrogen-rich cation based on the energetic moiety combination.
;
_journal_issue                   38
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13391
_journal_page_last               13401
_journal_paper_doi               10.1039/c8dt01760c
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         '2(Cl O4), C3 H8 N6 O, 3(H2 O)'
_chemical_formula_sum            'C3 H14 Cl2 N6 O12'
_chemical_formula_weight         397.10
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2018-07-22 deposited with the CCDC.
2018-08-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_angle_gamma                90
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_cell_length_c                   19.280(5)
_cell_measurement_reflns_used    905
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.29
_cell_measurement_theta_min      3.34
_cell_volume                     1397.2(6)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       "'Bruker APEX2"
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_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_theta_min         1.672
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0746 before and 0.0617 after correction.
The Ratio of minimum to maximum transmission is 0.8574.
The \l/2 correction factor is 0.00150.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.888
_exptl_crystal_description       block
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_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.150
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_refine_diff_density_min         -0.617
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_R_factor_gt           0.0528
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0744P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1320
_refine_ls_wR_factor_ref         0.1450
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_reflns_number_gt                2061
_reflns_number_total             2769
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_depositor_comments
'Adding full bibliography for 7047309--7047314.cif.'
_cod_database_code               7047314
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.908
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