#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1007204.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_1007204
_chemical_name_systematic
;
Tetrakis(guanidinium) cyclo-tetraphosphate tetrahydrate
;
_chemical_formula_structural       '(C (N H2)3)4 (P4 O12) (H2 O)4'
_chemical_formula_sum              'H32 N12 O16 P4'
_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                     9.634(1)
_cell_length_b                     18.112(8)
_cell_length_c                     7.292(3)
_cell_angle_alpha                  90
_cell_angle_beta                   103.86(5)
_cell_angle_gamma                  90
_cell_volume                       1235.3
_cell_formula_units_Z              2
_symmetry_space_group_name_H-M     'P 1 21/a 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,-z'
  '-x,-y,-z'
  '1/2+x,1/2-y,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 0.01465(9) 0.11561(5) 0.9095(1) 1.  0 d
  P2    P5+    4 e 0.84111(9) 0.02635(5) 0.1033(1) 1.  0 d
  O1    O2-    4 e 0.3991(3) 0.3504(1) 0.7618(4) 1.  0 d
  O2    O2-    4 e 0.8578(3) 0.8400(2) 0.0140(4) 1.  0 d
  O3    O2-    4 e 0.0469(3) 0.9111(1) 0.9177(4) 1.  0 d
  O4    O2-    4 e 0.0535(3) 0.0405(1) 0.8188(3) 1.  0 d
  O5    O2-    4 e 0.7518(3) 0.5074(1) 0.0844(4) 1.  0 d
  O6    O2-    4 e 0.7229(3) 0.5491(2) 0.7420(4) 1.  0 d
  O7    O2-    4 e 0.7704(3) 0.9572(2) 0.5571(4) 1.  2 d
  O8    O2-    4 e 0.4405(4) 0.6699(2) 0.5283(4) 1.  2 d
  C1    C4+    4 e 0.4980(4) 0.8430(2) 0.2687(5) 1.  0 d
  C2    C4+    4 e -0.0057(4) 0.6666(2) 0.7653(5) 1.  0 d
  N1    N3-    4 e 0.1213(3) 0.3101(2) 0.8207(5) 1.  2 d
  N2    N3-    4 e 0.4956(4) 0.9117(2) 0.3247(5) 1.  2 d
  N3    N3-    4 e 0.3806(3) 0.1941(2) 0.6972(5) 1.  2 d
  N4    N3-    4 e 0.8634(3) 0.6865(2) 0.6759(5) 1.  2 d
  N5    N3-    4 e 0.9013(4) 0.2861(2) 0.2151(6) 1.  2 d
  N6    N3-    4 e -0.0161(4) 0.4005(2) 0.1641(6) 1.  2 d
  H1    H1+    4 e 0.200(5) 0.331(3) 0.813(7) 1.  0 d
  H2    H1+    4 e 0.119(5) 0.269(3) 0.844(7) 1.  0 d
  H3    H1+    4 e 0.085(5) 0.440(3) 0.712(7) 1.  0 d
  H4    H1+    4 e 0.446(5) 0.067(3) 0.631(7) 1.  0 d
  H5    H1+    4 e 0.616(5) 0.760(3) 0.282(7) 1.  0 d
  H6    H1+    4 e 0.801(5) 0.328(3) 0.656(7) 1.  0 d
  H7    H1+    4 e 0.357(5) 0.784(3) 0.632(7) 1.  0 d
  H8    H1+    4 e 0.708(5) 0.156(3) 0.339(7) 1.  0 d
  H9    H1+    4 e 0.924(5) 0.248(3) 0.268(7) 1.  0 d
  H10   H1+    4 e 0.159(5) 0.695(3) 0.800(7) 1.  0 d
  H11   H1+    4 e 0.590(5) 0.918(3) 0.862(7) 1.  0 d
  H12   H1+    4 e 0.445(5) 0.928(3) 0.825(7) 1.  0 d
  H13   H1+    4 e 0.294(5) 0.505(3) 0.473(7) 1.  0 d
  H14   H1+    4 e 0.232(6) 0.015(4) 0.378(8) 1.  0 d
  H15   H1+    4 e -0.004(5) 0.840(3) 0.461(7) 1.  0 d
  H16   H1+    4 e 0.082(6) 0.137(4) 0.437(9) 1.  0 d
_refine_ls_R_factor_all            0.052