#------------------------------------------------------------------------------
#$Date: 2018-07-07 04:59:37 +0300 (Sat, 07 Jul 2018) $
#$Revision: 208902 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/72/1007217.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_1007217
loop_
_publ_author_name
'Averbuch, - Pouchot M T'
'Durif, A'
'Schuelke, U'
_publ_section_title
;
Guanidinium cyclooctaphosphate dihydrate elaboration and crystal
structure
;
_journal_coden_ASTM              EJSCE5
_journal_name_full
;
European Journal of Solid State Inorganic Chemistry
;
_journal_page_first              741
_journal_page_last               750
_journal_volume                  30
_journal_year                    1993
_chemical_formula_structural     '(C N3 H6)8 (P8 O24) (H2 O)2'
_chemical_formula_sum            'C8 H52 N24 O26 P8'
_chemical_name_systematic
;
Octaguanidinium cyclo-octaphosphate dihydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 110.45(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.621(4)
_cell_length_b                   20.41(1)
_cell_length_c                   9.365(6)
_cell_volume                     2260.3
_refine_ls_R_factor_all          0.037
_cod_depositor_comments
;
 Correcting the summary chemical formula by changing it from 'H52 N24 O26 P8'
 to 'C8 H52 N24 O26 P8'.

 Antanas Vaitkus,
 2018-07-07
;
_cod_database_code               1007217
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,1/2+z
-x,-y,-z
1/2-x,1/2+y,1/2-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 0.48226(5) 0.08148(3) 0.71678(6) 1. 0 d
P2 P5+ 4 e 0.30231(5) 0.08432(3) 0.42402(6) 1. 0 d
P3 P5+ 4 e 0.83663(5) 0.03412(3) 0.63439(7) 1. 0 d
P4 P5+ 4 e 0.71597(5) 0.11638(3) 0.78504(7) 1. 0 d
O1 O2- 4 e 0.4728(2) 0.14777(9) 0.7762(2) 1. 0 d
O2 O2- 4 e 0.4375(2) 0.0241(1) 0.7727(2) 1. 0 d
O3 O2- 4 e 0.4316(1) 0.08478(9) 0.5323(2) 1. 0 d
O4 O2- 4 e 0.2975(2) 0.0972(1) 0.2667(2) 1. 0 d
O5 O2- 4 e 0.2353(1) 0.1277(1) 0.4876(2) 1. 0 d
O6 O2- 4 e 0.2727(1) 0.00952(9) 0.4438(2) 1. 0 d
O7 O2- 4 e 0.9379(1) -0.0073(1) 0.7030(2) 1. 0 d
O8 O2- 4 e 0.8361(2) 0.0851(1) 0.5215(2) 1. 0 d
O9 O2- 4 e 0.8121(1) 0.06676(9) 0.7760(2) 1. 0 d
O10 O2- 4 e 0.7460(2) 0.1343(1) 0.9474(2) 1. 0 d
O11 O2- 4 e 0.6960(2) 0.1688(1) 0.6698(2) 1. 0 d
O12 O2- 4 e 0.6111(1) 0.06719(9) 0.7360(2) 1. 0 d
C1 C4+ 4 e 0.7791(2) 0.9724(1) 0.0944(2) 1. 0 d
N1 N3- 4 e 0.3263(2) 0.0375(1) -0.0062(3) 1. 0 d
N2 N3- 4 e 0.1369(2) 0.0374(1) 0.9581(2) 1. 0 d
N3 N3- 4 e 0.3036(2) 0.5083(1) 0.7378(2) 1. 0 d
C2 C4+ 4 e 0.5112(2) 0.6939(1) 0.3184(3) 1. 0 d
N4 N3- 4 e 0.5880(2) 0.7351(1) 0.4071(3) 1. 0 d
N5 N3- 4 e 0.9722(2) 0.1304(1) 0.1634(3) 1. 0 d
N6 N3- 4 e 0.9183(2) 0.7824(1) 0.7152(3) 1. 0 d
C3 C4+ 4 e 0.5852(2) 0.1503(1) 0.2199(3) 1. 0 d
N7 N3- 4 e 0.4970(2) 0.8352(2) 0.9095(2) 1. 0 d
N8 N3- 4 e 0.6878(2) 0.1368(1) 0.2236(3) 1. 0 d
N9 N3- 4 e 0.5627(2) 0.1530(2) 0.3490(3) 1. 0 d
C4 C4+ 4 e 0.5899(2) 0.3308(2) 0.2130(3) 1. 0 d
N10 N3- 4 e 0.8010(2) 0.8166(1) 0.2272(3) 1. 0 d
N11 N3- 4 e 0.9506(2) 0.8606(2) 0.4175(3) 1. 0 d
N12 N3- 4 e 0.4785(2) 0.6859(2) 0.7110(3) 1. 0 d
O13 O2- 4 e 0.7756(2) 0.2854(1) 0.5978(2) 1. 0 d
H1 H1+ 4 e 0.340(3) 0.046(2) 0.091(4) 1. 0 d
H2 H1+ 4 e 0.122(3) 0.530(2) 0.544(4) 1. 0 d
H3 H1+ 4 e 0.070(3) 0.020(2) 0.900(4) 1. 0 d
H4 H1+ 4 e 0.349(3) 0.545(2) 0.454(4) 1. 0 d
H5 H1+ 4 e 0.245(3) 0.502(2) 0.772(4) 1. 0 d
H6 H1+ 4 e 0.373(3) 0.502(2) 0.797(4) 1. 0 d
H7 H1+ 4 e 0.158(3) 0.781(2) 0.968(4) 1. 0 d
H8 H1+ 4 e 0.914(3) 0.275(2) 0.112(4) 1. 0 d
H9 H1+ 4 e 0.413(3) 0.381(2) 0.592(4) 1. 0 d
H10 H1+ 4 e 0.021(3) 0.103(2) 0.219(4) 1. 0 d
H11 H1+ 4 e 0.089(3) 0.259(2) 0.288(3) 1. 0 d
H12 H1+ 4 e 0.875(3) 0.817(2) 0.666(4) 1. 0 d
H13 H1+ 4 e 0.492(3) 0.847(2) -0.005(4) 1. 0 d
H14 H1+ 4 e 0.566(3) 0.821(2) 0.910(4) 1. 0 d
H15 H1+ 4 e 0.306(3) 0.865(2) 0.866(4) 1. 0 d
H16 H1+ 4 e 0.262(3) 0.870(2) 0.688(4) 1. 0 d
H17 H1+ 4 e 0.886(3) 0.645(2) 0.071(4) 1. 0 d
H18 H1+ 4 e 0.515(4) 0.864(2) 0.672(5) 1. 0 d
H19 H1+ 4 e 0.769(3) 0.803(2) 0.138(4) 1. 0 d
H20 H1+ 4 e 0.751(3) 0.834(2) 0.266(4) 1. 0 d
H21 H1+ 4 e 0.020(3) 0.876(2) 0.451(4) 1. 0 d
H22 H1+ 4 e 0.596(3) 0.378(2) 0.040(4) 1. 0 d
H23 H1+ 4 e 0.449(3) 0.712(2) 0.641(4) 1. 0 d
H24 H1+ 4 e 0.951(3) 0.187(2) 0.742(4) 1. 0 d
H25 H1+ 4 e 0.753(3) 0.750(2) 0.872(4) 1. 0 d
H26 H1+ 4 e 0.266(3) 0.182(2) 0.155(5) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
P5+ 5.000
O2- -2.000
C4+ 4.000
N3- -3.000
H1+ 1.000
