#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2200913.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_2200913
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2002
_journal_volume  58
_journal_page_first  i23
_journal_page_last  i25
_publ_section_title
;
Sodium zinc tris(dihydrogenphosphite) hydrate, NaZn(H~2~PO~3~)~3~.H~2~O
;
loop_
_publ_author_name
  'Ouarsal, Rachid'
  'Alaoui Tahiri, Aziz'
  'El Bali, Brahim'
  'Lachkar, Mohammed'
  'Harrison, William T. A.'
_chemical_formula_moiety  'H8 Na O10 P3 Zn'
_chemical_formula_sum  'H8 Na O10 P3 Zn'
_chemical_formula_iupac  'Na Zn (H2 P O3)3, H2O'
_chemical_formula_weight  349.33
_symmetry_cell_setting  'orthorhombic'
_symmetry_space_group_name_H-M  'P b c a'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, -y, z+1/2'
  '-x, y+1/2, -z+1/2'
  'x+1/2, -y+1/2, -z'
  '-x, -y, -z'
  'x-1/2, y, -z-1/2'
  'x, -y-1/2, z-1/2'
  '-x-1/2, y-1/2, z'
_cell_length_a  9.0609(4)
_cell_length_b  14.7671(6)
_cell_length_c  14.8106(6)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  1981.71(14)
_cell_formula_units_Z  8
_cell_measurement_temperature  298(2)
_exptl_crystal_density_diffrn  2.342
_diffrn_ambient_temperature  298(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
  Na1  .06203(9)  .15826(5)  .43140(6)  .02699(18) Uani d . 1 . . Na
  Zn1  .44787(2)  .159229(13)  .454618(13)  .01433(6) Uani d . 1 . . Zn
  P1  .23667(5)  .22366(3)  .61899(3)  .01382(9) Uani d . 1 . . P
  H1  .2280  .1417  .6543  .017 Uiso calc R 1 . . H
  P2  .46060(5)  .03033(3)  .26273(3)  .01518(9) Uani d . 1 . . P
  H2  .3152  .0348  .2601  .018 Uiso calc R 1 . . H
  P3  .27067(5)  -.03047(3)  .49123(3)  .01535(9) Uani d . 1 . . P
  H3  .2504  -.0383  .5791  .018 Uiso calc R 1 . . H
  O1  .38120(13)  .22998(8)  .57018(9)  .0189(3) Uani d . 1 . . O
  O2  .51353(15)  .10242(9)  .32712(9)  .0230(3) Uani d . 1 . . O
  O3  .59411(14)  .08450(8)  .53245(9)  .0203(3) Uani d . 1 . . O
  O4  .27611(13)  .06871(8)  .47007(9)  .0201(3) Uani d . 1 . . O
  O5  .59986(13)  .26144(8)  .43594(8)  .0183(3) Uani d . 1 . . O
  O6  .28586(14)  .23966(8)  .38093(9)  .0224(3) Uani d . 1 . . O
  H6A  .2888  .2343  .3236  .027 Uiso d R 1 . . H
  H6B  .3061  .2903  .3913  .027 Uiso d R 1 . . H
  O7  .23906(14)  .29349(10)  .69963(9)  .0254(3) Uani d . 1 . . O
  H7  .1625  .3354  .6943  .030 Uiso d R 1 . . H
  O8  .50331(17)  -.06669(9)  .29648(10)  .0321(3) Uani d . 1 . . O
  H8  .4824  -.0728  .3541  .039 Uiso d R 1 . . H
  O9  .51572(15)  .03950(9)  .16814(9)  .0227(3) Uani d . 1 . . O
  O10  .13259(16)  -.07348(9)  .44355(11)  .0336(4) Uani d . 1 . . O
  H10  .0985  -.0378  .3994  .040 Uiso d R 1 . . H
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
  Na1  .0220(4)  .0275(4)  .0315(4)  .0084(3)  -.0075(3)  -.0132(3)
  Zn1  .01300(9)  .01432(10)  .01566(10)  -.00044(8)  .00002(7)  -.00097(7)
  P1  .01267(19)  .01518(19)  .0136(2)  .00119(16)  .00018(15)  .00091(16)
  P2  .0156(2)  .0168(2)  .0132(2)  -.00082(17)  .00099(15)  -.00083(16)
  P3  .01327(19)  .0142(2)  .0186(2)  -.00023(17)  -.00110(15)  .00196(16)
  O1  .0145(6)  .0221(6)  .0201(6)  -.0023(5)  .0033(5)  -.0054(5)
  O2  .0243(7)  .0248(7)  .0200(7)  -.0057(6)  .0024(5)  -.0068(5)
  O3  .0225(6)  .0175(6)  .0208(7)  .0077(5)  .0002(5)  .0017(5)
  O4  .0146(6)  .0118(5)  .0341(8)  .0001(5)  -.0019(5)  -.0001(5)
  O5  .0158(6)  .0183(6)  .0208(6)  -.0037(5)  .0050(5)  -.0049(5)
  O6  .0307(7)  .0190(6)  .0175(7)  .0034(6)  -.0042(5)  -.0019(5)
  O7  .0239(7)  .0353(8)  .0170(7)  .0116(6)  -.0054(5)  -.0091(6)
  O8  .0532(10)  .0197(7)  .0234(7)  .0066(7)  .0065(6)  .0051(6)
  O9  .0309(7)  .0219(6)  .0153(6)  .0013(6)  .0053(5)  .0009(5)
  O10  .0295(8)  .0177(6)  .0536(10)  -.0083(6)  -.0220(7)  .0109(6)
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
  Na1 O5 4_456 2.3203(14) Yes
  Na1 O1 4_456 2.3257(14) Yes
  Na1 O9 6_556 2.3292(15) Yes
  Na1 O4 . 2.4165(14) Yes
  Na1 O6 . 2.4733(16) Yes
  Na1 O10 5_556 2.8473(18) Yes
  Zn1 O5 . 2.0618(12) Yes
  Zn1 O4 . 2.0643(12) Yes
  Zn1 O3 . 2.0743(12) Yes
  Zn1 O1 . 2.0942(12) Yes
  Zn1 O2 . 2.1503(13) Yes
  Zn1 O6 . 2.1810(13) Yes
  P1 O1 . 1.4987(13) Yes
  P1 O5 4_456 1.4990(13) Yes
  P1 O7 . 1.5780(14) Yes
  P1 H1 . 1.32 no
  P2 O9 . 1.4935(13) Yes
  P2 O2 . 1.5075(13) Yes
  P2 O8 . 1.5659(14) Yes
  P2 H2 . 1.32 no
  P3 O4 . 1.4985(13) Yes
  P3 O3 5_656 1.5035(13) Yes
  P3 O10 . 1.5708(14) Yes
  P3 H3 . 1.32 no
  O6 H6A .  .8530 no
  O6 H6B .  .7846 no
  O7 H7 .  .9327 no
  O8 H8 .  .8793 no
  O10 H10 .  .8943 no
_cod_database_code 2200913