2-Amino-3-carboxypyrazin-1-ium perchlorate bis(2-aminopyrazin-1-ium-3-carboxylate) monohydrate
Berrah, Fadila; Bouacida, Sofiane; Bouhraoua, Ahlem; Roisnel, Thierry; Acta Crystallographica Section E 68 (2012) o1714–o1715; doi:10.1107/S1600536812021071

data_2235145
_publ_section_title
;
 2-Amino-3-carboxypyrazin-1-ium perchlorate
 bis(2-aminopyrazin-1-ium-3-carboxylate) monohydrate
;
_journal_coeditor_code           LH5470
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1714
_journal_page_last               o1715
_journal_paper_doi               10.1107/S1600536812021071
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C5 H6 N3 O2 +, Cl O4 -, 2C5 H5 N3 O2, H2 O'
_chemical_formula_moiety         'C5 H6 N3 O2 +, Cl O4 -, 2(C5 H5 N3 O2), H2 O'
_chemical_formula_structural     'C5 H6 N3 O2 +, Cl O4 -, 2(C5 H5 N3 O2), H2 O'
_chemical_formula_sum            'C15 H18 Cl N9 O11'
_chemical_formula_weight         535.83
_chemical_name_systematic
;
2-Amino-3-carboxypyrazin-1-ium perchlorate
bis(2-aminopyrazin-1-ium-3-carboxylate) monohydrate
;
_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                95.696(9)
_cell_angle_beta                 108.148(8)
_cell_angle_gamma                102.416(8)
_cell_formula_units_Z            2
_cell_length_a                   8.1332(14)
_cell_length_b                   11.816(2)
_cell_length_c                   11.850(2)
_cell_measurement_reflns_used    7298
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.44
_cell_measurement_theta_min      2.72
_cell_volume                     1039.8(3)
_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
Mercury (Macrae <i>et al.</i> 2006)
;
_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 0.982
_diffrn_measured_fraction_theta_max 0.982
_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  0.0569
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            15575
_diffrn_reflns_theta_full        27.52
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         2.72
_exptl_absorpt_coefficient_mu    0.268
_exptl_absorpt_correction_T_max  0.955
_exptl_absorpt_correction_T_min  0.855
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.712
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             552
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.388
_refine_diff_density_min         -0.477
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     332
_refine_ls_number_reflns         4705
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0431
_refine_ls_R_factor_gt           0.0381
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0379P)^2^+0.4950P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0966
_refine_ls_wR_factor_ref         0.1
_reflns_number_gt                4165
_reflns_number_total             4705
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh5470.cif
_cod_data_source_block           I
_cod_database_code               2235145
_cod_database_fobs_code          2235145