2-Amino-3-carboxypyrazin-1-ium nitrate monohydrate
Berrah, Fadila; Ouakkaf, Amira; Bouacida, Sofiane; Roisnel, Thierry; Acta Crystallographica Section E 67 (2011) o525–o526; doi:10.1107/S1600536811003126

data_2229019
_publ_section_title
;
 2-Amino-3-carboxypyrazin-1-ium nitrate monohydrate
;
_journal_coeditor_code           CV5043
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o525
_journal_page_last               o526
_journal_paper_doi               10.1107/S1600536811003126
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C5 H6 N3 O2 +, N O3 -, H2 O'
_chemical_formula_moiety         'C5 H6 N3 O2 +, N O3 -, H2 O'
_chemical_formula_structural     'C5 H6 N3 O2, N O3 , H2 O'
_chemical_formula_sum            'C5 H8 N4 O6'
_chemical_formula_weight         220.15
_chemical_name_systematic
;
2-Amino-3-carboxypyrazin-1-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                97.872(3)
_cell_angle_beta                 100.588(3)
_cell_angle_gamma                106.194(3)
_cell_formula_units_Z            2
_cell_length_a                   5.1277(4)
_cell_length_b                   7.6368(6)
_cell_length_c                   12.1571(10)
_cell_measurement_reflns_used    2815
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.46
_cell_measurement_theta_min      2.84
_cell_volume                     440.37(6)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'APEX2 (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_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>, 2003)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.972
_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  0.0283
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5333
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.83
_exptl_absorpt_coefficient_mu    0.153
_exptl_absorpt_correction_T_max  0.938
_exptl_absorpt_correction_T_min  0.773
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2002)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.66
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             228
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.49
_exptl_crystal_size_min          0.42
_refine_diff_density_max         0.364
_refine_diff_density_min         -0.249
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     143
_refine_ls_number_reflns         1967
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.043
_refine_ls_R_factor_gt           0.0362
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0451P)^2^+0.1681P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0923
_refine_ls_wR_factor_ref         0.097
_reflns_number_gt                1693
_reflns_number_total             1967
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            cv5043.cif
_cod_data_source_block           I
_cod_database_code               2229019
_cod_database_fobs_code          2229019