Bis(2-amino-3-carboxypyrazin-1-ium) sulfate dihydrate
Berrah, Fadila; Ouakkaf, Amira; Bouacida, Sofiane; Roisnel, Thierry; Acta Crystallographica Section E 67 (2011) o677–o678; doi:10.1107/S1600536811005824

data_2229357
_publ_section_title
;
 Bis(2-amino-3-carboxypyrazin-1-ium) sulfate dihydrate
;
_journal_coeditor_code           DN2656
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o677
_journal_page_last               o678
_journal_paper_doi               10.1107/S1600536811005824
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '2C5 H6 N3 O2 +, S O4 2-, 2H2 O'
_chemical_formula_moiety         '2(C5 H6 N3 O2 +), O4 S 2-, 2(H2 O)'
_chemical_formula_structural     '2(C5 H6 N3 O2), O4 S, 2(H2 O)'
_chemical_formula_sum            'C10 H16 N6 O10 S'
_chemical_formula_weight         412.36
_chemical_name_common
'Bis (2-Amino-3-carboxypyrazin-1-ium) sulfate dihydrate.'
_chemical_name_systematic
;
Bis(2-amino-3-carboxypyrazin-1-ium) sulfate dihydrate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yab'
_space_group_name_H-M_alt        'P 1 21/a 1'
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 109.299(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.7214(4)
_cell_length_b                   20.7043(14)
_cell_length_c                   10.6398(7)
_cell_measurement_reflns_used    5179
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.83
_cell_volume                     1605.36(17)
_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 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.0386
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            13466
_diffrn_reflns_theta_full        27.57
_diffrn_reflns_theta_max         27.57
_diffrn_reflns_theta_min         2.25
_exptl_absorpt_coefficient_mu    0.274
_exptl_absorpt_correction_T_max  0.960
_exptl_absorpt_correction_T_min  0.708
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2002)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.706
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.47
_refine_diff_density_min         -0.481
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     246
_refine_ls_number_reflns         3675
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0423
_refine_ls_R_factor_gt           0.0353
_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^)+(0.0491P)^2^+0.7394P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.092
_refine_ls_wR_factor_ref         0.0963
_reflns_number_gt                3146
_reflns_number_total             3675
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn2656.cif
_cod_data_source_block           I
_cod_database_code               2229357
_cod_database_fobs_code          2229357