#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2013738.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_2013738
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2004
_journal_volume  60
_journal_page_first  i20
_journal_page_last  i22
_publ_section_title
;
The high-temperature modification of zinc catena-polyphosphate, \b-Zn(PO~3~)~2~
;
_space_group_IT_number           9
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_[local]_cod_cif_authors_sg_H-M  'C c'
loop_
_publ_author_name
  'Weil, Matthias'
_chemical_formula_sum  'O6 P2 Zn'
_chemical_formula_structural  'Zn (P O3)2'
_chemical_formula_iupac  'Zn (P O3)2'
_chemical_formula_weight  223.31
_symmetry_cell_setting  'monoclinic'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  'x, -y, z+1/2'
  'x+1/2, y+1/2, z'
  'x+1/2, -y+1/2, z+1/2'
_cell_length_a  7.6353(8)
_cell_length_b  7.6077(8)
_cell_length_c  16.335(2)
_cell_angle_alpha  90.00
_cell_angle_beta  92.190(9)
_cell_angle_gamma  90.00
_cell_volume  948.17(19)
_cell_formula_units_Z  8
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  3.129
_diffrn_ambient_temperature  293(2)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
  Zn1 0.54201(3) 0.59896(3) 0.402327(16) 0.01320(6) Uani d . 1 . . Zn
  Zn2 0.63572(3) 0.30933(4) 0.119393(16) 0.01399(6) Uani d . 1 . . Zn
  P1 0.22087(7) 0.21549(7) 0.14693(3) 0.01053(9) Uani d . 1 . . P
  P2 0.23113(7) 0.52016(7) 0.25942(3) 0.01064(9) Uani d . 1 . . P
  P3 -0.04783(7) 0.51759(7) 0.37625(3) 0.01099(10) Uani d . 1 . . P
  P4 -0.03902(7) 0.76957(7) 0.51140(3) 0.01011(9) Uani d . 1 . . P
  O1 -0.0001(2) 0.9594(2) 0.50005(10) 0.0168(3) Uani d . 1 . . O
  O2 0.0132(3) 0.3472(2) 0.40846(13) 0.0281(4) Uani d . 1 . . O
  O3 0.0805(2) 0.3043(2) 0.08498(11) 0.0201(3) Uani d . 1 . . O
  O4 0.1673(3) 0.0356(2) 0.16829(11) 0.0184(3) Uani d . 1 . . O
  O5 0.1938(3) 0.3280(2) 0.22632(11) 0.0219(4) Uani d . 1 . . O
  O6 0.2611(2) 0.6424(2) 0.19131(11) 0.0208(3) Uani d . 1 . . O
  O7 -0.2358(2) 0.5431(3) 0.35899(11) 0.0223(4) Uani d . 1 . . O
  O8 -0.2220(2) 0.7130(2) 0.52380(10) 0.0167(3) Uani d . 1 . . O
  O9 0.3634(2) 0.5038(3) 0.32699(11) 0.0259(4) Uani d . 1 . . O
  O10 0.3945(2) 0.2413(3) 0.11371(13) 0.0278(4) Uani d . 1 . . O
  O11 0.0322(2) 0.6663(2) 0.43542(10) 0.0184(3) Uani d . 1 . . O
  O12 0.0455(2) 0.5675(3) 0.29458(10) 0.0182(3) Uani d . 1 . . O
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
  Zn1 0.01138(10) 0.01338(11) 0.01484(11) 0.00002(9) 0.00051(8) 0.00254(10)
  Zn2 0.01241(11) 0.01345(11) 0.01644(12) -0.00139(9) 0.00473(9) -0.00234(9)
  P1 0.0108(2) 0.0103(2) 0.0104(2) 0.00002(19) -0.00077(17) -0.00152(18)
  P2 0.0104(2) 0.0115(2) 0.0100(2) -0.00009(19) 0.00035(17) -0.00128(18)
  P3 0.0105(2) 0.0119(2) 0.0106(2) 0.00111(19) 0.00066(17) -0.00079(19)
  P4 0.0095(2) 0.0112(2) 0.0096(2) -0.00171(18) 0.00031(16) -0.00040(18)
  O1 0.0235(8) 0.0124(7) 0.0144(7) -0.0049(6) 0.0001(6) 0.0016(6)
  O2 0.0384(12) 0.0148(8) 0.0309(10) 0.0044(8) 0.0009(9) 0.0044(7)
  O3 0.0242(8) 0.0139(8) 0.0212(8) 0.0008(7) -0.0107(7) -0.0026(6)
  O4 0.0286(9) 0.0106(7) 0.0158(7) -0.0014(7) -0.0009(6) -0.0007(6)
  O5 0.0388(11) 0.0145(8) 0.0125(8) -0.0028(8) 0.0020(7) -0.0051(6)
  O6 0.0207(8) 0.0190(8) 0.0233(8) 0.0026(7) 0.0071(7) 0.0074(7)
  O7 0.0107(7) 0.0378(11) 0.0183(8) 0.0003(7) 0.0003(6) -0.0052(7)
  O8 0.0114(6) 0.0257(9) 0.0133(7) -0.0048(6) 0.0019(5) -0.0016(6)
  O9 0.0179(8) 0.0376(12) 0.0215(8) -0.0037(8) -0.0093(7) -0.0008(8)
  O10 0.0114(8) 0.0380(11) 0.0343(10) -0.0055(7) 0.0052(7) -0.0031(9)
  O11 0.0139(7) 0.0220(8) 0.0198(8) -0.0038(6) 0.0049(6) -0.0108(6)
  O12 0.0146(7) 0.0257(9) 0.0145(7) 0.0057(7) 0.0048(6) 0.0026(7)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  Zn1 O2 3 1.9044(19) y
  Zn1 O7 1_655 1.9110(18) y
  Zn1 O9 . 1.9418(18) y
  Zn1 O1 3_545 1.9541(17) y
  Zn2 O4 3 1.9088(17) y
  Zn2 O10 . 1.9120(18) y
  Zn2 O8 2_664 1.9433(16) y
  Zn2 O6 3_545 1.9553(18) y
  P1 O10 . 1.4648(18) y
  P1 O4 . 1.4743(18) y
  P1 O5 . 1.5741(18) y
  P1 O3 . 1.5954(18) y
  P2 O9 . 1.4725(18) y
  P2 O6 . 1.4745(18) y
  P2 O5 . 1.5807(19) y
  P2 O12 . 1.5906(18) y
  P3 O7 . 1.4648(18) y
  P3 O2 . 1.468(2) y
  P3 O12 . 1.5829(17) y
  P3 O11 . 1.5946(17) y
  P4 O8 . 1.4834(17) y
  P4 O1 . 1.4872(17) y
  P4 O11 . 1.5827(17) y
  P4 O3 2_565 1.5842(17) y
  O1 Zn1 3_455 1.9541(17) ?
  O2 Zn1 3_445 1.9044(19) ?
  O3 P4 2_564 1.5842(17) ?
  O4 Zn2 3_445 1.9088(17) ?
  O6 Zn2 3_455 1.9553(18) ?
  O7 Zn1 1_455 1.9110(18) ?
  O8 Zn2 2_465 1.9433(16) ?
_cod_database_code 2013738