Synthesis and reactivity of an unexpected highly sensitive 1-carboxymethyl-3-diazonio-5-nitrimino-1,2,4-triazole
Klapötke, Thomas M.; Nordheider, Andreas; Stierstorfer, Jörg; New Journal of Chemistry 36 (2012) 1463–; doi:10.1039/c2nj40044h

data_7052901
_publ_section_title
;
 Synthesis and reactivity of an unexpected highly sensitive
 1-carboxymethyl-3-diazonio-5-nitrimino-1,2,4-triazole
;
_journal_issue                   7
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1463
_journal_paper_doi               10.1039/c2nj40044h
_journal_volume                  36
_journal_year                    2012
_chemical_formula_moiety         'C4 H10 N5 Na O4'
_chemical_formula_sum            'C4 H10 N5 Na O4'
_chemical_formula_weight         215.16
_chemical_name_common
'Sodium 1-(Carboxylatomethyl-3,5-diaminotriazole dihydrate)'
_chemical_name_systematic
'Sodium 1-(Carboxylatomethyl-3,5-diaminotriazole dihydrate)'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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_date
;
'Tue Aug 17 13:23:17 2010'
;
_audit_creation_method           SHELXL-97
_audit_update_record             18.08.2010
_cell_angle_alpha                90.00
_cell_angle_beta                 91.718(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.5655(9)
_cell_length_b                   8.3881(7)
_cell_length_c                   10.9272(11)
_cell_measurement_reflns_used    1031
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.7246
_cell_measurement_theta_min      4.2482
_cell_volume                     876.36(14)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.27p5 beta (release 01-04-2005 CrysAlis171 .NET)
(compiled Apr 1 2005,17:53:34)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.27p5 beta (release 01-04-2005 CrysAlis171 .NET)
(compiled Apr 1 2005,17:53:34)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.27p5 beta (release 01-04-2005 CrysAlis171 .NET)
(compiled Apr 1 2005,17:53:34)
;
_computing_molecular_graphics
;
'ORTEP (M. N. Burnett, C. K. Johnson, ORTEP-III: Oak Ridge Thermal Ellipsoid
;
_computing_publication_material
'PLATON (A. L. Spek, Acta Crystallogr, Sect. A, 1990, 46, C34, 1995 version).'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR-92
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean 15.9809
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device       'CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       omega-scan
_diffrn_orient_matrix_UB_11      -0.0694462731
_diffrn_orient_matrix_UB_12      0.0167630813
_diffrn_orient_matrix_UB_13      -0.0202150003
_diffrn_orient_matrix_UB_21      -0.0249491900
_diffrn_orient_matrix_UB_22      -0.0613290819
_diffrn_orient_matrix_UB_23      0.0383109452
_diffrn_orient_matrix_UB_31      -0.0064992407
_diffrn_orient_matrix_UB_32      0.0555214117
_diffrn_orient_matrix_UB_33      0.0484449806
_diffrn_radiation_collimation    0.5
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0284
_diffrn_reflns_av_sigmaI/netI    0.0646
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2707
_diffrn_reflns_theta_full        23.99
_diffrn_reflns_theta_max         23.99
_diffrn_reflns_theta_min         4.26
_diffrn_source_current           40
_diffrn_source_type              'Spellman generator'
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    0.181
_exptl_absorpt_correction_T_max  0.99000
_exptl_absorpt_correction_T_min  0.90811
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;SCALE3 ABSPACK - An Oxford Diffraction program (1.0.4,gui:1.0.3)
(C) 2005 Oxford Diffraction Ltd.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.631
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cone
_exptl_crystal_F_000             448
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.177
_refine_diff_density_min         -0.175
_refine_diff_density_rms         0.042
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.801
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     100
_refine_ls_number_reflns         1325
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.801
_refine_ls_R_factor_all          0.0547
_refine_ls_R_factor_gt           0.0313
_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^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0492
_refine_ls_wR_factor_ref         0.0519
_reflns_number_gt                881
_reflns_number_total             1325
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2nj40044h.txt
_cod_data_source_block           fx345
_cod_original_formula_sum        'C4 H10 N5 Na1 O4'
_cod_database_code               7052901