The 1:1 cocrystals of the proton-transfer compound dilituric acid‒phenylbiguanide monohydrate
Gustavo Portalone; Marcello Colapietro; Acta Crystallographica Section C 63 (2007) o181–o184; doi:10.1107/S0108270107005483

data_2015867
_publ_section_title
;
 The 1:1 cocrystals of the proton-transfer compound dilituric
 acid--phenylbiguanide monohydrate
;
_journal_coeditor_code           HJ3031
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o181
_journal_page_last               o184
_journal_paper_doi               10.1107/S0108270107005483
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C8 H12 N5+, C4 H2 N3 O5 -, H2 O'
_chemical_formula_moiety         'C8 H12 N5+, C4 H2 N3 O5 -, H2 O'
_chemical_formula_sum            'C12 H16 N8 O6'
_chemical_formula_weight         368.33
_chemical_name_systematic
;
1-phenylbiguanidium
5-nitro-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-olate 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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                97.48(3)
_cell_angle_beta                 106.37(3)
_cell_angle_gamma                116.39(4)
_cell_formula_units_Z            4
_cell_length_a                   11.387(2)
_cell_length_b                   12.135(3)
_cell_length_c                   13.804(3)
_cell_measurement_reflns_used    95
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      10
_cell_volume                     1565.3(10)
_computing_cell_refinement       XCS
_computing_data_collection       'XCS (Colapietro <i>et al.</i>,  1992)'
_computing_data_reduction        XCS
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1999)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Huber CS four-circle'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.710689
_diffrn_reflns_av_R_equivalents  0.0321
_diffrn_reflns_av_sigmaI/netI    0.0138
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6392
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.0
_diffrn_reflns_theta_min         2.14
_diffrn_standards_decay_%        3
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.128
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.563
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       tablet
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.309
_refine_diff_density_min         -0.311
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     529
_refine_ls_number_reflns         6002
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0672
_refine_ls_R_factor_gt           0.0643
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.136P)^2^+0.5189P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1877
_refine_ls_wR_factor_ref         0.1907
_reflns_number_gt                5586
_reflns_number_total             6002
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hj3031.cif
_cod_data_source_block           I
_cod_database_code               2015867
_cod_database_fobs_code          2015867