Violuric acid monohydrate: a second polymorph with more extensive hydrogen bonding
Guille, Kathy; Harrington, Ross W.; Clegg, William; Acta Crystallographica Section C 63 (2007) o327–o329; doi:10.1107/S010827010701743X

data_2016004
_publ_section_title
;
 Violuric acid monohydrate: a second polymorph with more extensive
 hydrogen bonding
;
_journal_coeditor_code           SF3032
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o327
_journal_page_last               o329
_journal_paper_doi               10.1107/S010827010701743X
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C4 H3 N3 O4, H2 O'
_chemical_formula_moiety         'C4 H3 N3 O4, H2 O'
_chemical_formula_sum            'C4 H5 N3 O5'
_chemical_formula_weight         175.11
_chemical_name_common            'violuric acid monohydrate'
_chemical_name_systematic
;
pyrimidine-2,4,5,6(1H,3H)-tetrone monohydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
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_atom_sites_solution_secondary   difmap
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_cell_angle_alpha                90.00
_cell_angle_beta                 100.25(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.862(5)
_cell_length_b                   8.869(5)
_cell_length_c                   9.479(5)
_cell_measurement_reflns_used    74
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.5
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_cell_volume                     650.4(7)
_computing_cell_refinement       'EvalCCD (Duisenberg <i>et al.</i>,  2003)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        EvalCCD
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 2004)'
_computing_publication_material  'SHELXTL and local programs'
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 2001)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0602
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_diffrn_reflns_limit_k_min       -10
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_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            7836
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_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         4.36
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.166
_exptl_absorpt_correction_T_max  0.985
_exptl_absorpt_correction_T_min  0.960
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2006)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.788
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             360
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_refine_diff_density_min         -0.267
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     129
_refine_ls_number_reflns         1266
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0785
_refine_ls_R_factor_gt           0.0450
_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^)+(0.0612P)^2^+0.0912P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sf3032.cif
_cod_data_source_block           I
_cod_original_cell_volume        650.4(6)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2016004