#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1007195.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_1007195
_chemical_name_systematic
;
Dicopper diammonium cyclo-hexaphosphate octahydrate
;
_chemical_formula_structural       'Cu2 (N H4)2 (P6 O18) (H2 O)8'
_chemical_formula_sum              'H24 Cu2 N2 O26 P6'
_publ_section_title
;
Crystal chemistry of cyclo-hexaphosphates. XI.Structure of
ammoniumcopper cyclo-hexaphosphate octahydrate
;
loop_
_publ_author_name
  'Averbuch-Pouchot, M T'
  'Durif, A'
_journal_name_full                 'Acta Crystallographica C (39,1983-)'
_journal_coden_ASTM                ACSCEE
_journal_volume                    47
_journal_year                      1991
_journal_page_first                1148
_journal_page_last                 1150
_cell_length_a                     7.413(3)
_cell_length_b                     9.334(4)
_cell_length_c                     9.634(4)
_cell_angle_alpha                  116.23(5)
_cell_angle_beta                   107.98(5)
_cell_angle_gamma                  83.1
_cell_volume                       568.7
_cell_formula_units_Z              1
_symmetry_space_group_name_H-M     'P -1'
_symmetry_Int_Tables_number        2
_symmetry_cell_setting             triclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,-y,-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Cu2+   2.000
  P5+    5.000
  O2-   -2.000
  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
  Cu1   Cu2+   1 a 0. 0. 0. 1.  0 d
  Cu2   Cu2+   1 e 0.5 0.5 0. 1.  0 d
  P1    P5+    2 i 0.0588(1) 0.77460(9) 0.35030(8) 1.  0 d
  P2    P5+    2 i 0.8224(1) 0.21588(9) 0.32442(8) 1.  0 d
  P3    P5+    2 i 0.7343(1) 0.87383(9) 0.14231(8) 1.  0 d
  O1    O2-    2 i 0.2049(3) 0.8862(3) 0.3759(3) 1.  0 d
  O2    O2-    2 i 0.0759(4) 0.6025(3) 0.2460(3) 1.  0 d
  O3    O2-    2 i 0.0376(3) 0.7988(3) 0.5193(2) 1.  0 d
  O4    O2-    2 i 0.8497(3) 0.8310(3) 0.2887(2) 1.  0 d
  O5    O2-    2 i 0.6970(3) 0.3542(3) 0.3761(3) 1.  0 d
  O6    O2-    2 i 0.9401(3) 0.2067(3) 0.2222(3) 1.  0 d
  O7    O2-    2 i 0.6903(3) 0.0580(3) 0.2378(3) 1.  0 d
  O8    O2-    2 i 0.5514(3) 0.7850(3) 0.0642(3) 1.  0 d
  O9    O2-    2 i 0.8603(3) 0.8550(3) 0.0410(2) 1.  0 d
  O10   O2-    2 i 0.2383(3) 0.9628(3) 0.1396(2) 1.  2 d
  O11   O2-    2 i 0.2379(3) 0.5575(3) 0.0067(3) 1.  2 d
  O12   O2-    2 i 0.5729(4) 0.5419(3) 0.2250(3) 1.  2 d
  O13   O2-    2 i 0.4102(4) 0.1856(3) 0.5242(3) 1.  2 d
  N1    N3-    2 i 0.2936(4) 0.3481(4) 0.3092(4) 1.  4 d
  H1    H1+    2 i 0.314(8) 0.888(6) 0.089(6) 1.  0 d
  H2    H1+    2 i 0.226(8) 0.923(6) 0.195(6) 1.  0 d
  H3    H1+    2 i 0.847(8) 0.486(6) 0.063(6) 1.  0 d
  H4    H1+    2 i 0.206(8) 0.567(7) 0.088(6) 1.  0 d
  H5    H1+    2 i 0.587(8) 0.637(6) 0.293(6) 1.  0 d
  H6    H1+    2 i 0.605(8) 0.477(7) 0.249(6) 1.  0 d
  H7    H1+    2 i 0.338(8) 0.105(7) 0.493(6) 1.  0 d
  H8    H1+    2 i 0.507(9) 0.847(7) 0.458(7) 1.  0 d
  H9    H1+    2 i 0.254(9) 0.448(7) 0.345(7) 1.  0 d
  H10   H1+    2 i 0.293(9) 0.290(8) 0.373(7) 1.  0 d
  H11   H1+    2 i 0.379(9) 0.348(7) 0.284(7) 1.  0 d
  H12   H1+    2 i 0.21(1) 0.314(8) 0.221(8) 1.  0 d
_refine_ls_R_factor_all            0.03