5-Amino-1<i>H</i>-1,2,4-triazol-4-ium-3-carboxylate hemihydrate
Fernandes, José A.; Liu, Bing; Tomé, João P. C.; Cunha-Silva, Luís; Almeida Paz, Filipe A.; Acta Crystallographica Section E 67 (2011) o2073–o2074; doi:10.1107/S160053681102811X

data_2231327
_publ_section_title
;
 5-Amino-1<i>H</i>-1,2,4-triazol-4-ium-3-carboxylate hemihydrate
;
_journal_coeditor_code           TK2764
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2073
_journal_page_last               o2074
_journal_paper_doi               10.1107/S160053681102811X
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C3 H4 N4 O2, 0.5H2 O'
_chemical_formula_moiety         'C3 H4 N4 O2, 0.5(H2 O)'
_chemical_formula_sum            'C3 H5 N4 O2.5'
_chemical_formula_weight         137.11
_chemical_name_systematic
;
5-Amino-1<i>H</i>-1,2,4-triazol-4-ium-3-carboxylate hemihydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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                93.976(7)
_cell_angle_beta                 105.012(9)
_cell_angle_gamma                99.703(8)
_cell_formula_units_Z            4
_cell_length_a                   6.5440(11)
_cell_length_b                   6.9490(8)
_cell_length_c                   12.0723(17)
_cell_measurement_reflns_used    2284
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.52
_cell_measurement_theta_min      3.00
_cell_volume                     518.96(13)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2005)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2009)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.945
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measurement_device_type  'Bruker X8 KappaCCD APEXII'
_diffrn_measurement_method       '\w and \f'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0321
_diffrn_reflns_av_sigmaI/netI    0.0454
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4474
_diffrn_reflns_theta_full        25.34
_diffrn_reflns_theta_max         25.34
_diffrn_reflns_theta_min         3.65
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.152
_exptl_absorpt_correction_T_max  0.9939
_exptl_absorpt_correction_T_min  0.9850
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 1997)
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.755
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             284
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.418
_refine_diff_density_min         -0.464
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.239
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     202
_refine_ls_number_reflns         1797
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.235
_refine_ls_R_factor_all          0.0803
_refine_ls_R_factor_gt           0.0657
_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^)+(0.0530P)^2^+2.6370P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1968
_refine_ls_wR_factor_ref         0.2020
_reflns_number_gt                1433
_reflns_number_total             1797
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk2764.cif
_cod_data_source_block           I
_cod_database_code               2231327
_cod_database_fobs_code          2231327