#------------------------------------------------------------------------------
#$Date: 2024-05-09 11:47:05 +0300 (Thu, 09 May 2024) $
#$Revision: 291792 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/11/9011114.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_9011114
loop_
_publ_author_name
'Thewalt, U.'
'Bugg, C. E.'
'Marsh, R. E.'
_publ_section_title
;
 The crystal structure of guanine monohydrate
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              2358
_journal_page_last               2362
_journal_paper_doi               10.1107/S0567740871005880
_journal_volume                  27
_journal_year                    1971
_chemical_compound_source        Synthetic
_chemical_formula_sum            'C5 H7 N5 O2'
_chemical_name_mineral           Guanine
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 96.8
_cell_angle_gamma                90
_cell_length_a                   16.510
_cell_length_b                   11.277
_cell_length_c                   3.645
_cell_formula_units_Z            4
_cell_volume                     673.864
_database_code_amcsd             0009419
_exptl_crystal_density_diffrn    1.667
_cod_database_code               9011114
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2-y,1/2+z
1/2-x,1/2+y,1/2-z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
C2 0.36470 0.67730 0.57780 1.00000 ?
C4 0.38870 0.48580 0.68030 1.00000 ?
C5 0.31440 0.44940 0.49310 1.00000 ?
C6 0.25950 0.53520 0.33270 1.00000 ?
C8 0.37830 0.29170 0.69380 1.00000 ?
H1 0.43700 0.82700 0.72300 1.00000 0.03166
H2 0.35000 0.86100 0.48000 1.00000 0.03166
H3 0.25400 0.71800 0.27400 1.00000 0.03166
H4 0.39300 0.20500 0.74600 1.00000 0.03166
H5 0.48300 0.38000 0.96300 1.00000 0.03166
H6 0.59000 0.94500 0.80400 1.00000 0.03166
H7 0.51000 0.98200 0.93300 0.50000 0.07599
H8 0.51000 0.98200 0.57600 0.50000 0.07599
N1 0.29010 0.65020 0.38960 1.00000 ?
N2 0.38380 0.79230 0.58910 1.00000 ?
N3 0.41670 0.59890 0.73500 1.00000 ?
N7 0.30930 0.32510 0.50230 1.00000 ?
N9 0.42840 0.38490 0.80530 1.00000 ?
O6 0.19120 0.51870 0.15930 1.00000 ?
O10 0.53410 0.93960 0.76680 1.00000 ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0009419
