2-Aminopyrimidinium 4-hydroxypyridinium-2,6-dicarboxylate monohydrate
Eshtiagh-Hosseini, Hossein; Mahjoobizadeh, Milad; Mirzaei, Masoud; Acta Crystallographica Section E 66 (2010) o2210–; doi:10.1107/S1600536810029533

data_2227339
_publ_section_title
;
 2-Aminopyrimidinium 4-hydroxypyridinium-2,6-dicarboxylate monohydrate
;
_journal_coeditor_code           CV2745
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2210
_journal_paper_doi               10.1107/S1600536810029533
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C4 H6 N3 +, C7 H4 N O5 -, H2 O'
_chemical_formula_moiety         'C4 H6 N3 +, C7 H4 N O5 -, H2 O'
_chemical_formula_sum            'C11 H12 N4 O6'
_chemical_formula_weight         296.25
_chemical_name_systematic
;
2-Aminopyrimidinium 4-hydroxypyridinium-2,6-dicarboxylate monohydrate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.345(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.822(2)
_cell_length_b                   12.2233(14)
_cell_length_c                   12.0676(14)
_cell_measurement_reflns_used    2135
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30
_cell_measurement_theta_min      3
_cell_volume                     2557.9(5)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0313
_diffrn_reflns_av_sigmaI/netI    0.0252
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            14881
_diffrn_reflns_theta_full        29.00
_diffrn_reflns_theta_max         29.00
_diffrn_reflns_theta_min         2.04
_exptl_absorpt_coefficient_mu    0.127
_exptl_absorpt_correction_T_max  0.983
_exptl_absorpt_correction_T_min  0.970
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.539
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1232
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.450
_refine_diff_density_min         -0.325
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.897
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     203
_refine_ls_number_reflns         3383
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0580
_refine_ls_R_factor_gt           0.0458
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0847P)^2^+2.9446P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1188
_refine_ls_wR_factor_ref         0.1335
_reflns_number_gt                2703
_reflns_number_total             3383
_reflns_threshold_expression     I>2/s(I)
_cod_data_source_file            cv2745.cif
_cod_data_source_block           I
_cod_original_cell_volume        2557.8(5)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2227339
_cod_database_fobs_code          2227339