Hydrogen-bonding and carbonyl–carbonyl interactions in violuric acid methanol solvate
Nichol, Gary S.; Clegg, William; Acta Crystallographica Section C 61 (2005) o718–o721; doi:10.1107/S010827010503605X

data_2015208
_publ_section_title
;
 Hydrogen-bonding and carbonyl--carbonyl interactions in violuric acid
 methanol solvate
;
_journal_coeditor_code           SK1883
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o718
_journal_page_last               o721
_journal_paper_doi               10.1107/S010827010503605X
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C4 H3 N3 O4, C H4 O'
_chemical_formula_moiety         'C4 H3 N3 O4, C H4 O'
_chemical_formula_sum            'C5 H7 N3 O5'
_chemical_formula_weight         189.14
_chemical_name_common            'violuric acid methanol solvate'
_chemical_name_systematic
;
pyrimidine-2,4,5,6(1H,3H)-tetrone 5-oxime methanol solvate
;
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                100.474(2)
_cell_angle_beta                 102.939(2)
_cell_angle_gamma                99.823(2)
_cell_formula_units_Z            2
_cell_length_a                   4.9650(9)
_cell_length_b                   8.6210(17)
_cell_length_c                   10.2610(17)
_cell_measurement_reflns_used    1809
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28.8
_cell_measurement_theta_min      4.0
_cell_volume                     410.56(13)
_computing_cell_refinement       APEX2
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics
'SHELXTL and MERCURY (Bruno <i>et al.</i>,  2002)'
_computing_publication_material  'SHELXTL and local programs'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2001)'
_computing_structure_solution    'SIR2002 (Burla <i>et al.</i>,  2003)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Bruker APEX2 CCD'
_diffrn_measurement_method       'thin-slice \w'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_source         'Daresbury SRS station 9.8'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.6751
_diffrn_reflns_av_R_equivalents  0.0125
_diffrn_reflns_av_sigmaI/netI    0.0201
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3107
_diffrn_reflns_theta_full        23.99
_diffrn_reflns_theta_max         23.99
_diffrn_reflns_theta_min         3.98
_diffrn_standards_decay_%        10
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.138
_exptl_absorpt_correction_T_max  0.995
_exptl_absorpt_correction_T_min  0.950
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.530
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             196
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.286
_refine_diff_density_min         -0.282
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     152
_refine_ls_number_reflns         1462
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0461
_refine_ls_R_factor_gt           0.0410
_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^+0.1629P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1091
_refine_ls_wR_factor_ref         0.1127
_reflns_number_gt                1290
_reflns_number_total             1462
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk1883.cif
_cod_data_source_block           I
_cod_database_code               2015208
_cod_database_fobs_code          2015208