5-Amino-3-carboxy-1<i>H</i>-1,2,4-triazol-4-ium nitrate monohydrate
Berrah, Fadila; Bouchene, Rafika; Bouacida, Sofiane; Roisnel, Thierry; Acta Crystallographica Section E 68 (2012) o1116–; doi:10.1107/S1600536812011154

data_2234363
_publ_section_title
;
 5-Amino-3-carboxy-1<i>H</i>-1,2,4-triazol-4-ium nitrate monohydrate
;
_journal_coeditor_code           PV2522
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1116
_journal_paper_doi               10.1107/S1600536812011154
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C3 H5 N4 O2 +, N O3 -, H2 O'
_chemical_formula_moiety         'C3 H5 N4 O2 +, N O3 -, H2 O'
_chemical_formula_structural     'C3 H5 N4 O2 +, N O3 -, H2 O'
_chemical_formula_sum            'C3 H7 N5 O6'
_chemical_formula_weight         209.14
_chemical_name_systematic
;
5-Amino-3-carboxy-1<i>H</i>-1,2,4-triazol-4-ium nitrate monohydrate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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
_cell_angle_alpha                97.572(12)
_cell_angle_beta                 100.524(13)
_cell_angle_gamma                98.933(13)
_cell_formula_units_Z            2
_cell_length_a                   4.9934(13)
_cell_length_b                   6.7454(17)
_cell_length_c                   12.446(3)
_cell_measurement_reflns_used    1584
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.38
_cell_measurement_theta_min      3.38
_cell_volume                     401.59(18)
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT (Bruker, 2006)'
_computing_molecular_graphics
'ORTEP-3 for Windows (Farrugia, 1997) and DIAMOND (Brandenburg & Berndt, 2001)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2002 (Burla <i>et al.</i>, 2005)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0395
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            4012
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         3.1
_exptl_absorpt_coefficient_mu    0.165
_exptl_absorpt_correction_T_max  0.982
_exptl_absorpt_correction_T_min  0.863
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.729
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       stick
_exptl_crystal_F_000             216
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.345
_refine_diff_density_min         -0.291
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     134
_refine_ls_number_reflns         1821
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0478
_refine_ls_R_factor_gt           0.0404
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0535P)^2^+0.0973P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1025
_refine_ls_wR_factor_ref         0.1085
_reflns_number_gt                1563
_reflns_number_total             1821
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            pv2522.cif
_cod_data_source_block           I
_cod_original_cell_volume        401.60(18)
_cod_database_code               2234363
_cod_database_fobs_code          2234363