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#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/72/1007232.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_1007232
loop_
_publ_author_name
'Thabet, H'
'Bdiri, M'
'Jouini, A'
'Durif, A'
_publ_section_title
;
Structure du tetrahydrazinium cyclotetraphosphate: (N H2 - N H3)4 P4 O12
;
_journal_coden_ASTM              JSSCBI
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              211
_journal_page_last               220
_journal_paper_doi               10.1016/0022-4596(92)90177-W
_journal_volume                  101
_journal_year                    1992
_chemical_formula_structural     '(N H2 N H3)4 (P4 O12)'
_chemical_formula_sum            'H20 N8 O12 P4'
_chemical_name_systematic        'Tetrahydrazinium cyclotetraphosphate'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                114.27(1)
_cell_angle_beta                 111.71(1)
_cell_angle_gamma                83.83(1)
_cell_formula_units_Z            1
_cell_length_a                   7.661(1)
_cell_length_b                   7.341(1)
_cell_length_c                   8.518(1)
_cell_volume                     405.2
_exptl_crystal_density_meas      1.8
_refine_ls_R_factor_all          0.025
_cod_database_code               1007232
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-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+ 2 i 0.37840(3) 0.33493(3) 0.73991(3) 1. 0 d
P2 P5+ 2 i 0.72407(3) 0.28527(3) 0.01840(3) 1. 0 d
O1 O2- 2 i 0.49320(9) 0.4551(1) 0.70693(8) 1. 0 d
O2 O2- 2 i 0.7559(1) 0.8264(1) 0.41451(9) 1. 0 d
O3 O2- 2 i 0.73661(9) 0.5213(1) 0.13563(9) 1. 0 d
O4 O2- 2 i 0.48986(9) 0.76137(9) 0.12044(9) 1. 0 d
O5 O2- 2 i 0.85267(9) 0.2502(1) 0.91638(9) 1. 0 d
O6 O2- 2 i 0.2525(1) 0.8269(1) 0.86585(9) 1. 0 d
N1 N3- 2 i 0.2349(1) 0.2333(1) 0.0909(1) 1. 0 d
N2 N1- 2 i 0.2671(1) 0.2110(1) 0.2602(1) 1. 0 d
N3 N3- 2 i 0.6952(1) 0.2230(1) 0.4548(1) 1. 0 d
N4 N1- 2 i 0.1428(1) 0.6580(1) 0.3981(1) 1. 0 d
H1 H1+ 2 i 0.121(2) 0.257(2) 0.037(2) 1. 0 d
H2 H1+ 2 i 0.258(2) 0.123(2) 0.012(2) 1. 0 d
H3 H1+ 2 i 0.693(2) 0.669(2) 0.876(2) 1. 0 d
H4 H1+ 2 i 0.228(2) 0.313(3) 0.326(2) 1. 0 d
H5 H1+ 2 i 0.798(2) 0.892(2) 0.766(2) 1. 0 d
H6 H1+ 2 i 0.703(2) 0.098(2) 0.446(2) 1. 0 d
H7 H1+ 2 i 0.694(3) 0.222(3) 0.346(2) 1. 0 d
H8 H1+ 2 i 0.598(2) 0.272(3) 0.475(2) 1. 0 d
H9 H1+ 2 i 0.129(2) 0.670(3) 0.295(2) 1. 0 d
H10 H1+ 2 i 0.047(2) 0.708(3) 0.424(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
P5+ 5.000
O2- -2.000
N3- -3.000
N1- -1.000
H1+ 1.000
