#------------------------------------------------------------------------------
#$Date: 2017-09-11 15:25:09 +0200 (lun 11 de sep de 2017) $
#$Revision: 200452 $
#$URL: svn://www.crystallography.net/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
loop_
_publ_author_name
'Hendriks, S B'
'Jefferson, M E'
_publ_section_title
;
Electron distribution in (N H4)2 (C2 O4) . (H2 O) and the structure of
the oxalate group
;
_journal_coden_ASTM              JCPSA6
_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_compound_source        synthetic
_chemical_formula_structural     '(N H4)2 (C O2)2 (H2 O)'
_chemical_formula_sum            'C2 H10 N2 O5'
_chemical_name_mineral           Oxammite
_chemical_name_systematic        'Ammonium oxalate monohydrate'
_space_group_IT_number           18
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_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                     315.4
_exptl_crystal_density_meas      1.5
_refine_ls_R_factor_all          0.08
_cod_depositor_comments
;
 Removing dummy H atoms since the hydrogen atoms they represent are already
 marked using the _atom_site_attached_hydrogens data item.

 Antanas Vaitkus,
 2017-09-11

 Correcting the _chemical_formula_sum data item value by changing it from
 'H10 N2 O5' to 'C2 H10 N2 O5'.

 Antanas Vaitkus,
 2017-09-11
;
_cod_database_code               1011115
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_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
loop_
_atom_type_symbol
_atom_type_oxidation_number
C3+ 3.000
O2- -2.000
N3- -3.000
