#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1007203.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_1007203
_chemical_name_systematic
;
Tris(guanidinium) cyclo-triphosphate dihydrate
;
_chemical_formula_structural       '(C (N H2)3)3 (P3 O9) (H2 O)2'
_chemical_formula_sum              'H22 N9 O11 P3'
_publ_section_title
;
(Tris)guanidinium cyclotriphosphate and (tetra)guanidinium
cyclotetraphosphate: two new examples of organic-cation
cyclophosphates
;
loop_
_publ_author_name
  'Averbuch-Pouchot, M T'
  'Durif, A'
_journal_name_full
;
European Journal of Solid State Inorganic Chemistry
;
_journal_coden_ASTM                EJSCE5
_journal_volume                    30
_journal_year                      1993
_journal_page_first                471
_journal_page_last                 482
_cell_length_a                     12.140(8)
_cell_length_b                     15.183(8)
_cell_length_c                     10.706(5)
_cell_angle_alpha                  90
_cell_angle_beta                   97.49(5)
_cell_angle_gamma                  90
_cell_volume                       1956.5
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'P 1 21/n 1'
_symmetry_Int_Tables_number        14
_symmetry_cell_setting             monoclinic
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_type_symbol
_atom_type_oxidation_number
  P5+    5.000
  O2-   -2.000
  C4+    4.000
  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
  P1    P5+    4 e 0.36121(8) 0.04409(6) 0.23861(8) 1.  0 d
  P2    P5+    4 e 0.19964(8) 0.11429(6) 0.38697(8) 1.  0 d
  P3    P5+    4 e 0.16162(8) 0.13082(6) 0.11956(8) 1.  0 d
  O1    O2-    4 e 0.3867(2) -0.0510(2) 0.2549(2) 1.  0 d
  O2    O2-    4 e 0.4446(2) 0.1053(2) 0.1994(2) 1.  0 d
  O3    O2-    4 e 0.3215(2) 0.0803(2) 0.3670(2) 1.  0 d
  O4    O2-    4 e 0.1676(2) 0.1706(2) 0.2595(2) 1.  0 d
  O5    O2-    4 e 0.1239(2) 0.0381(2) 0.3871(2) 1.  0 d
  O6    O2-    4 e 0.2131(2) 0.1767(2) 0.4933(2) 1.  0 d
  O7    O2-    4 e 0.2475(2) 0.0502(2) 0.1420(2) 1.  0 d
  O8    O2-    4 e 0.7060(2) 0.3020(2) 0.5392(2) 1.  0 d
  O9    O2-    4 e 0.5508(2) 0.4060(2) 0.5781(2) 1.  0 d
  O10   O2-    4 e 0.6538(3) 0.1464(2) 0.9694(3) 1.  2 d
  O11   O2-    4 e 0.6631(4) 0.1234(2) 0.5184(3) 1.  2 d
  C1    C4+    4 e 0.8530(3) 0.3439(3) 0.2876(3) 1.  0 d
  C2    C4+    4 e 0.8008(3) 0.0695(3) 0.2609(4) 1.  0 d
  C3    C4+    4 e 0.9477(3) 0.1711(3) 0.7741(4) 1.  0 d
  N1    N3-    4 e 0.9092(3) 0.3507(3) 0.1907(3) 1.  2 d
  N2    N3-    4 e 0.9030(3) 0.3582(3) 0.4027(3) 1.  2 d
  N3    N3-    4 e 0.2479(3) 0.1788(3) 0.7692(3) 1.  2 d
  N4    N3-    4 e 0.8328(3) 0.0817(3) 0.1500(3) 1.  2 d
  N5    N3-    4 e 0.3750(3) 0.4437(3) 0.8611(3) 1.  2 d
  N6    N3-    4 e 0.1944(3) 0.4304(3) 0.7728(3) 1.  2 d
  N7    N3-    4 e 0.4531(3) 0.4103(2) 0.3157(4) 1.  2 d
  N8    N3-    4 e 0.9051(4) 0.1877(3) 0.6584(4) 1.  2 d
  N9    N3-    4 e 0.4877(3) 0.2650(2) 0.3470(4) 1.  2 d
  H1    H1+    4 e 0.679(4) 0.197(3) 0.972(4) 1.  0 d
  H2    H1+    4 e 0.655(4) 0.130(3) 0.907(4) 1.  0 d
  H3    H1+    4 e 0.670(4) 0.179(3) 0.527(4) 1.  0 d
  H4    H1+    4 e 0.649(4) 0.106(3) 0.572(4) 1.  0 d
  H5    H1+    4 e 0.971(4) 0.380(3) 0.198(4) 1.  0 d
  H6    H1+    4 e 0.871(3) 0.343(3) 0.120(4) 1.  0 d
  H7    H1+    4 e 0.362(4) 0.146(3) 0.953(4) 1.  0 d
  H8    H1+    4 e 0.468(3) 0.131(3) 0.908(4) 1.  0 d
  H9    H1+    4 e 0.209(4) 0.180(3) 0.704(4) 1.  0 d
  H10   H1+    4 e 0.217(4) 0.188(3) 0.833(4) 1.  0 d
  H11   H1+    4 e 0.901(3) 0.079(3) 0.144(4) 1.  0 d
  H12   H1+    4 e 0.288(3) 0.402(3) 0.588(4) 1.  0 d
  H13   H1+    4 e 0.937(4) 0.050(3) 0.351(4) 1.  0 d
  H14   H1+    4 e 0.853(3) 0.040(3) 0.427(4) 1.  0 d
  H15   H1+    4 e 0.649(4) 0.074(3) 0.206(4) 1.  0 d
  H16   H1+    4 e 0.178(4) 0.426(3) 0.840(4) 1.  0 d
  H17   H1+    4 e 0.929(3) 0.057(3) 0.765(4) 1.  0 d
  H18   H1+    4 e 0.968(3) 0.082(3) 0.892(4) 1.  0 d
  H19   H1+    4 e 0.905(4) 0.236(4) 0.646(5) 1.  0 d
  H20   H1+    4 e 0.881(4) 0.152(3) 0.621(4) 1.  0 d
  H21   H1+    4 e 0.482(3) 0.217(3) 0.315(4) 1.  0 d
  H22   H1+    4 e 0.514(3) 0.279(3) 0.417(4) 1.  0 d
_refine_ls_R_factor_all            0.04