Energetic derivatives of 5-(5-amino-2H-1,2,3-triazol-4-yl)-1H-tetrazole.
Izsák, Dániel; Klapötke, Thomas M; Pflüger, Carolin; Dalton transactions (Cambridge, England : 2003) 44 (2015) 17054–17063; doi:10.1039/c5dt03044g

data_7036389
_publ_section_title
;
 Energetic derivatives of 5-(5-amino-2H-1,2,3-triazol-4-yl)-1H-tetrazole.
;
_journal_issue                   39
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              17054
_journal_page_last               17063
_journal_paper_doi               10.1039/c5dt03044g
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C3 H4 N8'
_chemical_formula_sum            'C3 H4 N8'
_chemical_formula_weight         152.14
_chemical_name_common            5-(5-amino-2H-1,2,3-triazol-4-yl)-1H-tetrazole
_chemical_name_systematic        5-(5-amino-2H-1,2,3-triazol-4-yl)-1H-tetrazole
_space_group_crystal_system      monoclinic
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_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   difmap
_audit_creation_date             '07/15/15 07:57:42'
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_audit_update_record
;
2015-07-17 deposited with the CCDC.
2015-09-04 downloaded from the CCDC.
;
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_diffrn_ambient_temperature      100(2)
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_diffrn_measurement_device_type  'D8 Venture'
_diffrn_measurement_method       'mix of omega and phi scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0217
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_diffrn_reflns_number            6279
_diffrn_reflns_point_group_measured_fraction_full 0.999
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_diffrn_reflns_theta_max         26.367
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_diffrn_source                   'rotating anode generator'
_exptl_absorpt_coefficient_mu    0.131
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_exptl_absorpt_process_details   'SADABS V2014/4 (Bruker AXS Inc.)'
_exptl_crystal_colour            colorless
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_exptl_crystal_description       block
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_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: H2O'
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_refine_ls_matrix_type           full
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_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.085
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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^)+(0.0525P)^2^+0.1852P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0868
_refine_ls_wR_factor_ref         0.0903
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_reflns_number_gt                1057
_reflns_number_total             1218
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_depositor_comments
'Adding full bibliography for 7036388--7036389.cif.'
_cod_database_code               7036389
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