#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/49/9014965.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_9014965
loop_
_publ_author_name
'Hendriks, S.'
'Jefferson, M.'
_publ_section_title
;
 Electron distribution in (N H4)2 (C2 O4) . (H2 O) and the structure of
 the oxalate group
 _cod_database_code 1011115
;
_journal_name_full               'Journal of Chemical Physics'
_journal_page_first              102
_journal_page_last               107
_journal_paper_doi               10.1063/1.1749795
_journal_volume                  4
_journal_year                    1936
_chemical_formula_sum            'C2 H2 N2 O5'
_chemical_name_mineral           Oxammite
_space_group_IT_number           18
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.04
_cell_length_b                   10.27
_cell_length_c                   3.82
_cell_volume                     315.420
_database_code_amcsd             0018010
_exptl_crystal_density_diffrn    1.411
_cod_duplicate_entry             1011115
_cod_original_formula_sum        'C2 O5 N2 H2'
_cod_database_code               9014965
loop_
_space_group_symop_operation_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
_atom_site_type_symbol
_atom_site_attached_hydrogens
C1 0.09200 0.02700 0.07000 C 0
O1 0.20000 -0.05600 0.14000 O 0
O2 0.11800 0.14200 0.00000 O 0
N1 0.38600 0.22800 0.43000 N 0
Wat3 0.00000 0.50000 0.20000 O 2
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1
;cod-tools version 3.8.0
Id: cif_guess_AMCSD_atom_types 9574 2023-05-10 09:00:05Z saulius
;
2023-05-10T18:55:40+03:00
;Derived atom types and hydrogen counts
from atom names that follow the AMCSD naming convention
(Wat == water, O-H == hydroxyl).
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0018010
