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#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2200280.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_2200280
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2001
_journal_volume  57
_journal_page_first  m248
_journal_page_last  m250
_publ_section_title
;
[H~3~N(CH~2~)~3~NH~3~]~0.5~[ZnPO~4~], an organically templated zincophosphate
analogue of the aluminosilicate zeolite edingtonite
;
loop_
_publ_author_name
  'Harrison, William T. A.'
_chemical_formula_moiety  '0.5C3 H12 N2, Zn P O4'
_chemical_formula_sum  'C1.875 H7.5 N1.25 O5 P1.25 Zn1.25'
_chemical_formula_weight  198.42
_symmetry_cell_setting  'tetragonal'
_symmetry_space_group_name_H-M  'P -4 21 c'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  'y, -x, -z'
  '-x, -y, z'
  '-y, x, -z'
  '-x+1/2, y+1/2, -z+1/2'
  '-y+1/2, -x+1/2, z+1/2'
  'x+1/2, -y+1/2, -z+1/2'
  'y+1/2, x+1/2, z+1/2'
_cell_length_a  9.9015(12)
_cell_length_b  9.9015(12)
_cell_length_c  13.4199(16)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  1315.7(3)
_cell_formula_units_Z  10
_cell_measurement_temperature  298
_exptl_crystal_density_diffrn  2.024
_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  .0000  .0000  .0000  .0388(7) Uani d S 1 . . Zn
  Zn2  .14685(11)  -.10025(12)  .30322(10)  .0237(3) Uani d . 1 . . Zn
  P1  .0000  .0000  .5000  .0225(10) Uani d S 1 . . P
  P2  .1161(2)  .1729(3)  .1840(2)  .0220(5) Uani d . 1 . . P
  O1  .1232(10)  .1110(11)  .0782(7)  .048(3) Uani d . 1 . . O
  O2  .1867(9)  .0844(8)  .2593(6)  .0325(19) Uani d . 1 . . O
  O3  -.0323(9)  .1932(11)  .2101(8)  .047(2) Uani d . 1 . . O
  O4  .1815(8)  .3100(9)  .1840(9)  .043(2) Uani d . 1 . . O
  O5  .0723(13)  -.1044(10)  .4383(7)  .054(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  .0377(10)  .0377(10)  .0410(17)  .000  .000  .000
  Zn2  .0184(5)  .0231(6)  .0296(6)  .0046(4)  .0003(5)  -.0038(5)
  P1  .0242(15)  .0242(15)  .019(2)  .000  .000  .000
  P2  .0179(11)  .0250(12)  .0230(13)  -.0080(9)  .0007(10)  .0045(10)
  O1  .044(5)  .072(7)  .028(4)  -.032(5)  -.004(4)  -.013(4)
  O2  .044(5)  .015(3)  .038(4)  -.011(3)  -.014(4)  .013(3)
  O3  .023(4)  .057(6)  .061(7)  .002(4)  .000(4)  .019(5)
  O4  .025(4)  .028(4)  .076(7)  -.015(3)  -.006(5)  .009(5)
  O5  .096(9)  .041(6)  .024(4)  .030(6)  .006(5)  .003(4)
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 O1 . 1.948(8) yes
  Zn1 O1 3 1.948(8) yes
  Zn1 O1 4 1.948(8) yes
  Zn1 O1 2 1.948(8) yes
  Zn2 O3 3 1.923(10) yes
  Zn2 O4 5_545 1.926(7) yes
  Zn2 O5 . 1.957(10) yes
  Zn2 O2 . 1.961(7) yes
  P1 O5 2_556 1.505(10) yes
  P1 O5 4_556 1.505(10) yes
  P1 O5 3 1.505(10) yes
  P1 O5 . 1.505(10) yes
  P2 O4 . 1.504(8) yes
  P2 O2 . 1.509(8) yes
  P2 O3 . 1.523(9) yes
  P2 O1 . 1.549(9) yes