Bis(5-amino-3-carboxy-1<i>H</i>-1,2,4-triazol-4-ium) sulfate dihydrate
Ouakkaf, Amira; Berrah, Fadila; Bouacida, Sofiane; Roisnel, Thierry; Acta Crystallographica Section E 67 (2011) o1171–o1172; doi:10.1107/S1600536811013882

data_2229915
_publ_section_title
;
 Bis(5-amino-3-carboxy-1<i>H</i>-1,2,4-triazol-4-ium) sulfate dihydrate
;
_journal_coeditor_code           BQ2295
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1171
_journal_page_last               o1172
_journal_paper_doi               10.1107/S1600536811013882
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '2C3 H5 N4 O2 +, S O4 2-, 2H2 O'
_chemical_formula_moiety         '2(C3 H5 N4 O2 +), O4 S 2-, 2(H2 O)'
_chemical_formula_structural     '2(C3 H5 N4 O2), O4 S, 2(H2 O)'
_chemical_formula_sum            'C6 H14 N8 O10 S'
_chemical_formula_weight         390.31
_chemical_name_systematic
;
Bis(5-amino-3-carboxy-1<i>H</i>-1,2,4-triazol-4-ium) sulfate dihydrate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 109.981(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.4350(9)
_cell_length_b                   5.8467(2)
_cell_length_c                   13.3343(6)
_cell_measurement_reflns_used    1620
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.43
_cell_measurement_theta_min      3.25
_cell_volume                     1423.98(11)
_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>, 2005)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0322
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11018
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         3.25
_exptl_absorpt_coefficient_mu    0.307
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.821
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.37
_refine_diff_density_min         -0.414
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     121
_refine_ls_number_reflns         1620
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0319
_refine_ls_R_factor_gt           0.0285
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0343P)^2^+1.9446P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0748
_refine_ls_wR_factor_ref         0.077
_reflns_number_gt                1470
_reflns_number_total             1620
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            bq2295.cif
_cod_data_source_block           I
_cod_original_cell_volume        1423.98(10)
_cod_database_code               2229915
_cod_database_fobs_code          2229915