#------------------------------------------------------------------------------
#$Date: 2012-02-28 14:14:52 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35911 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/01/11/1011115.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1011115
_chemical_name_systematic          'Ammonium oxalate monohydrate'
_chemical_name_mineral             'Oxammite'
_chemical_compound_source          'synthetic'
_chemical_formula_structural       '(N H4)2 (C O2)2 (H2 O)'
_chemical_formula_sum              'H10 N2 O5'
_publ_section_title
;
Electron distribution in (N H4)2 (C2 O4) . (H2 O) and the structure of
the oxalate group
;
loop_
_publ_author_name
  'Hendriks, S B'
  'Jefferson, M E'
_journal_name_full                 'Journal of Chemical Physics'
_journal_coden_ASTM                JCPSA6
_journal_volume                    4
_journal_year                      1936
_journal_page_first                102
_journal_page_last                 107
_cell_length_a                     8.04
_cell_length_b                     10.27
_cell_length_c                     3.82
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       315.4
_cell_formula_units_Z              2
_exptl_crystal_density_meas        1.5
_symmetry_space_group_name_H-M     'P 21 21 2'
_symmetry_Int_Tables_number        18
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,-y,z'
  '1/2+x,1/2-y,-z'
  '1/2-x,1/2+y,-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  C3+    3.000
  O2-   -2.000
  N3-   -3.000
  H1+    1.000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
  C1    C3+    4 c 0.092 0.027 0.07 1.  0 d
  O1    O2-    4 c 0.2 -0.056 0.14 1.  0 d
  O2    O2-    4 c 0.118 0.142 0. 1.  0 d
  N1    N3-    4 c 0.386 0.228 0.43 1.  4 d
  O3    O2-    2 b 0. 0.5 0.2 1.  2 d
  H1    H1+    4 c -1. -1. -1. 5.  0 dum
_refine_ls_R_factor_all            0.08
_cod_database_code 1011115