#------------------------------------------------------------------------------
#$Date: 2010-04-10 21:37:29 +0300 (Sat, 10 Apr 2010) $
#$Revision: 1071 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9011061.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_9011061
loop_
_publ_author_name
'Ringertz, H.'
_publ_section_title
;
 The molecular and crystal structure of uric acid
 Locality: synthetic
;
_journal_name_full               'Acta Crystallographica'
_journal_page_first              397
_journal_page_last               403
_journal_volume                  20
_journal_year                    1966
_chemical_formula_sum            'C5 H4 N4 O3'
_chemical_name_mineral           Uricite
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 65.10
_cell_angle_gamma                90
_cell_length_a                   14.464
_cell_length_b                   7.403
_cell_length_c                   6.208
_cell_volume                     602.943
_exptl_crystal_density_diffrn    1.852
_[local]_cod_data_source_file    cifdata.txt
_[local]_cod_data_source_block   'global_8835'
_cod_database_code               9011061
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,z
1/2-x,1/2+y,-z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 0.39588 0.42200 0.87757
C2 0.36545 0.26650 0.58328
C3 0.46484 0.21754 0.46398
C4 0.53826 0.26650 0.54745
C5 0.38108 0.11110 0.26193
H1 0.54600 0.40100 0.82000
H2 0.26800 0.42800 0.83700
H3 0.55000 0.06100 0.14600
H4 0.25700 0.21300 0.49200
N1 0.49430 0.36422 0.75924
N2 0.32883 0.36683 0.78474
N3 0.47474 0.12343 0.26222
N4 0.31415 0.20174 0.45958
O1 0.36783 0.51657 0.05543
O2 0.63000 0.23031 0.45254
O3 0.35938 0.03350 0.11202
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
C1 0.02773 0.02527 0.03020 -0.00192 -0.01684 -0.00042
C2 0.02093 0.02055 0.02907 -0.00128 -0.01385 0.00127
C3 0.02040 0.02832 0.02891 0.00010 -0.01272 -0.00148
C4 0.01962 0.02638 0.03052 -0.00231 -0.01198 0.00443
C5 0.01596 0.02776 0.02586 -0.00084 -0.01010 0.00106
N1 0.02590 0.03026 0.02602 -0.00340 -0.01722 -0.00169
N2 0.01822 0.03165 0.03068 0.00138 -0.01347 -0.00401
N3 0.01613 0.03276 0.02715 -0.00010 -0.01085 -0.00443
N4 0.01613 0.03054 0.02650 0.00320 -0.01085 -0.00211
O1 0.03540 0.04720 0.03614 0.00143 -0.02021 -0.01014
O2 0.01517 0.04887 0.04064 -0.00285 -0.01347 -0.00042
O3 0.02363 0.04081 0.02988 0.00025 -0.01235 -0.00845