Isolation of a Moderately Stable but Sensitive Zwitterionic Diazonium Tetrazolyl-1,2,3-triazolate.
Klapötke, Thomas M; Krumm, Burkhard; Pflüger, Carolin; The Journal of organic chemistry 81 (2016) 6123–6127; doi:10.1021/acs.joc.6b01098

data_4036969
_publ_section_title
;
 Isolation of a Moderately Stable but Sensitive Zwitterionic Diazonium
 Tetrazolyl-1,2,3-triazolate.
;
_journal_issue                   14
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              6123
_journal_page_last               6127
_journal_paper_doi               10.1021/acs.joc.6b01098
_journal_volume                  81
_journal_year                    2016
_chemical_formula_moiety         'C3 H N9, H2 O'
_chemical_formula_sum            'C3 H3 N9 O'
_chemical_formula_weight         181.14
_chemical_name_systematic
'5-(5-diazonium-1,2,3-triazolat-4-yl)-1H-tetrazole hydrate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
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;
'Thu Mar 10 18:26:00 2016'
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
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_computing_molecular_graphics
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'ORTEP (M. N. Burnett, C. K. Johnson, ORTEP-III: Oak Ridge Thermal Ellipsoid
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;PLATON (A. L. Spek, Acta Crystallogr, Sect. A, 1990, 46, C34, 1995 version).
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_diffrn_measured_fraction_theta_full 0.994
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_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       omega-scan
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0153
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_exptl_absorpt_coefficient_mu    0.140
_exptl_absorpt_correction_T_max  1.00000
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Empirical absorption correction using spherical harmonics,
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_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.717
_exptl_crystal_description       block
_exptl_crystal_F_000             368
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.302
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    refxyz
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_refine_ls_number_reflns         1431
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0545
_refine_ls_R_factor_gt           0.0400
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0526P)^2^+0.1276P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0979
_refine_ls_wR_factor_ref         0.1074
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1133
_reflns_number_total             1431
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jo6b01098_si_002.cif
_cod_data_source_block           jx469
_cod_original_sg_symbol_H-M      'P 21/n'
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