Uric Acid Dihydrate Revisited
Parkin, S.; Hope, H.; Acta Crystallographica Section B 54 (1998) 339–344; doi:10.1107/S0108768197015218

data_2105543
_publ_section_title
;
 Uric Acid Dihydrate Revisited
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              339
_journal_page_last               344
_journal_paper_doi               10.1107/S0108768197015218
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety         'C5 H4 N4 O3 , 2(H2 O)'
_chemical_formula_sum            'C5 H8 N4 O5'
_chemical_formula_weight         204.15
_chemical_name_common            'uric acid dihydrate'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.51(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.237(3)
_cell_length_b                   6.363(4)
_cell_length_c                   17.449(11)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    120.0(10)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      22.5
_cell_volume                     803.5(8)
_computing_cell_refinement       'XDISK (Siemens, 1989b)'
_computing_data_collection       'P3PC (Siemens, 1989a)'
_computing_data_reduction        'XDISK, XPREP (Siemens, 1989b)'
_computing_molecular_graphics    'XP in SHELXTL'
_computing_publication_material  'SHELXTL (Sheldrick, 1984)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120.0(10)
_diffrn_measurement_device       'Siemens P4RA'
_diffrn_measurement_method       '\w (3\%)'
_diffrn_radiation_monochromator  'Ni filter'
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0736
_diffrn_reflns_av_sigmaI/netI    0.0307
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1147
_diffrn_reflns_theta_max         53.48
_diffrn_reflns_theta_min         5.07
_diffrn_standards_decay_%        '<1% fluctuation'
_diffrn_standards_interval_count 198
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.328
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.67
_exptl_absorpt_correction_type   'XABS2 (Parkin, Moezzi & Hope, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.688
_exptl_crystal_description       'thin plate, irregular'
_exptl_crystal_F_000             424
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.171
_refine_diff_density_min         -0.152
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.078
_refine_ls_goodness_of_fit_obs   1.119
_refine_ls_hydrogen_treatment    'riding on UA, restrained on water'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     141
_refine_ls_number_reflns         954
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.074
_refine_ls_restrained_S_obs      1.114
_refine_ls_R_factor_all          0.0496
_refine_ls_R_factor_obs          0.0406
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.050P)^2^+0.514P], where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1094
_refine_ls_wR_factor_obs         0.1030
_reflns_number_observed          808
_reflns_number_total             954
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            bk0050.cif
_cod_data_source_block           sp02xxanis
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w =
1/[\s^2^(Fo^2^)+(0.050P)^2^+0.514P], where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(Fo^2^)+(0.050P)^2^+0.514P], where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2105543