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#$Date: 2016-09-12 09:31:32 +0300 (Mon, 12 Sep 2016) $
#$Revision: 186518 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/72/1007205.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_1007205
loop_
_publ_author_name
'Averbuch-Pouchot, M T'
'Durif, A'
_publ_section_title
;
Crystal structure of diammonium-dihydrogeno-diphosphate:
(NH₄)₂H₂P₂O₇
;
_journal_coden_ASTM              EJSCE5
_journal_name_full
;
European Journal of Solid State Inorganic Chemistry
;
_journal_page_first              191
_journal_page_last               198
_journal_volume                  29
_journal_year                    1992
_chemical_formula_structural     '(N H4)2 (H2 P2 O7)'
_chemical_formula_sum            'H10 N2 O7 P2'
_chemical_name_systematic        'Diammonium dihydrogendiphosphate'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_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                 108.40(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.058(7)
_cell_length_b                   11.199(8)
_cell_length_c                   7.764(6)
_cell_volume                     747.3
_refine_ls_R_factor_all          0.036
_cod_database_code               1007205
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,1/2+y,-z
-x,-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
P1 P5+ 4 e 0.70704(8) 0.02085(7) 0.7665(1) 1. 0 d
P2 P5+ 4 e 0.79628(8) 0.00622(7) 0.1696(1) 1. 0 d
O1 O2- 4 e 0.8140(2) 0.0141(2) 0.9714(3) 1. 0 d
O2 O2- 4 e 0.5568(2) -0.0559(2) 0.7287(3) 1. 0 d
O3 O2- 4 e 0.7983(2) -0.0287(2) 0.6509(3) 1. 0 d
O4 O2- 4 e 0.6758(3) 0.1517(2) 0.7582(3) 1. 0 d
O5 O2- 4 e 0.6488(2) -0.0535(2) 0.1727(3) 1. 0 d
O6 O2- 4 e 0.9387(2) -0.0660(2) 0.2898(3) 1. 0 d
O7 O2- 4 e 0.8089(3) 0.1373(2) 0.2107(3) 1. 0 d
N1 N3- 4 e -0.0112(3) 0.7502(3) 0.9678(4) 1. 0 d
N2 N3- 4 e 0.1499(3) 0.7318(2) 0.4588(4) 1. 0 d
H1 H1+ 4 e 0.049(6) 0.690(5) 0.039(7) 1. 0 d
H2 H1+ 4 e 0.537(6) 0.718(5) 0.899(7) 1. 0 d
H3 H1+ 4 e 0.533(6) 0.302(5) 0.958(7) 1. 0 d
H4 H1+ 4 e 0.398(6) 0.780(5) 0.907(7) 1. 0 d
H5 H1+ 4 e 0.300(6) 0.167(5) 0.500(7) 1. 0 d
H6 H1+ 4 e 0.446(6) 0.214(5) 0.609(7) 1. 0 d
H7 H1+ 4 e 0.148(6) 0.788(5) 0.548(7) 1. 0 d
H8 H1+ 4 e 0.200(6) 0.754(5) 0.403(7) 1. 0 d
H9 H1+ 4 e 0.009(6) 0.520(5) 0.748(7) 1. 0 d
H10 H1+ 4 e 0.027(6) 0.967(5) 0.323(7) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
P5+ 5.000
O2- -2.000
N3- -3.000
H1+ 1.000
