Crystal structure of 5-amino-4<i>H</i>-1,2,4-triazol-1-ium pyrazine-2-carboxylate: an unexpected salt arising from the decarboxylation of both precursors
Fernandes, José A.; Liu, Bing; Tomé, João P. C.; Cunha-Silva, Luís; Almeida Paz, Filipe A.; Acta Crystallographica Section E 71 (2015) 840–843; doi:10.1107/S205698901501172X

data_2240860
_publ_section_title
;
 Crystal structure of 5-amino-4<i>H</i>-1,2,4-triazol-1-ium
 pyrazine-2-carboxylate: an unexpected salt arising from the
 decarboxylation of both precursors
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              840
_journal_page_last               843
_journal_paper_doi               10.1107/S205698901501172X
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C2 H5 N4 +, C5 H3 N2 O2 -'
_chemical_formula_moiety         'C2 H5 N4 +, C5 H3 N2 O2 -'
_chemical_formula_sum            'C7 H8 N6 O2'
_chemical_formula_weight         208.19
_chemical_name_systematic
;
5-Amino-4<i>H</i>-1,2,4-triazol-1-ium pyrazine-2-carboxylate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 103.593(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.0599(5)
_cell_length_b                   12.1868(8)
_cell_length_c                   10.8385(6)
_cell_measurement_reflns_used    1298
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      19.68
_cell_measurement_theta_min      2.59
_cell_volume                     906.40(10)
_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
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker X8 Kappa CCD APEXII'
_diffrn_measurement_method       '\w / \f scans'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0766
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            12089
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.363
_diffrn_reflns_theta_min         2.556
_exptl_absorpt_coefficient_mu    0.118
_exptl_absorpt_correction_T_max  0.9965
_exptl_absorpt_correction_T_min  0.9894
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 1998)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.526
_exptl_crystal_description       block
_exptl_crystal_F_000             432
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.188
_refine_diff_density_min         -0.196
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     148
_refine_ls_number_reflns         1858
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      3.784
_refine_ls_R_factor_all          0.1291
_refine_ls_R_factor_gt           0.0587
_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^)+(0.0599P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1100
_refine_ls_wR_factor_ref         0.1333
_reflns_number_gt                1037
_reflns_number_total             1858
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb7446sup1.cif
_cod_data_source_block           I
_cod_database_code               2240860
_cod_database_fobs_code          2240860
_shelx_estimated_absorpt_t_min   0.989
_shelx_estimated_absorpt_t_max   0.996
_shelx_hkl_checksum              26552
_shelx_res_checksum              85999