#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2012133.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_2012133
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2001
_journal_volume  57
_journal_page_first  891
_journal_page_last  892
_publ_section_title
;
[H~3~N(CH~2~)~2~NH~3~]~0.5~[BePO~4~], a beryllophosphate
analogue of aluminosilicate zeolite gismondine
;
loop_
_publ_author_name
  'Harrison, William T. A.'
_chemical_name_common  'beryllophosphate gismondine'
_chemical_formula_moiety  '0.5C2 H10 N2 2+ , BePO4 2- '
_chemical_formula_sum  'C H5 Be N O4 P'
_chemical_formula_iupac  '(C2 H10 N2 )0.5 , (BePO4 )'
_chemical_formula_weight  135.04
_symmetry_cell_setting  'monoclinic'
_symmetry_space_group_name_H-M  'I 2/a'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, y, -z'
  'x+1/2, y+1/2, z+1/2'
  '-x+1, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x-1/2, -y, z'
  '-x+1/2, -y+1/2, -z+1/2'
  'x, -y+1/2, z+1/2'
_cell_length_a  9.6165(7)
_cell_length_b  9.0032(7)
_cell_length_c  9.6231(7)
_cell_angle_alpha  90.00
_cell_angle_beta  90.951(2)
_cell_angle_gamma  90.00
_cell_volume  833.05(11)
_cell_formula_units_Z  8
_cell_measurement_temperature  298
_exptl_crystal_density_diffrn  2.153
_diffrn_ambient_temperature  298
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
  Be1  .0888(2)  .1478(3)  .1311(2)  .0111(4) Uani d . 1 . . Be
  P1  .38754(5)  .10285(5)  .16681(4)  .00864(14) Uani d . 1 . . P
  O1  .23221(15)  .06926(16)  .17490(15)  .0203(3) Uani d . 1 . . O
  O2  .42344(15)  .18611(16)  .03443(13)  .0183(3) Uani d . 1 . . O
  O3  .43633(17)  .19378(16)  .29234(14)  .0223(3) Uani d . 1 . . O
  O4  .46021(15)  -.04672(16)  .18027(16)  .0220(3) Uani d . 1 . . O
  N1  .4273(4)  .5102(4)  .0092(4)  .0236(8) Uani d P  .50 . . N
  H1  .4373  .4069  .0277  .028 Uiso d PR  .50 . . H
  H2  .4708  .5658  .0810  .028 Uiso d PR  .50 . . H
  H3  .4681  .5330  -.0773  .028 Uiso d PR  .50 . . H
  N2  .2559(4)  .7428(4)  -.1801(3)  .0221(7) Uani d P  .50 . . N
  H4  .2421  .8461  -.1916  .027 Uiso d PR  .50 . . H
  H5  .3422  .7136  -.2152  .027 Uiso d PR  .50 . . H
  H6  .1825  .6894  -.2238  .027 Uiso d PR  .50 . . H
  C1  .2762(4)  .5474(4)  .0020(5)  .0209(9) Uiso d P  .50 . . C
  H11  .2346  .5268  .0883  .025 Uiso d PR  .50 . . H
  H12  .2319  .4941  -.0700  .025 Uiso d PR  .50 . . H
  C2  .2549(5)  .7089(4)  -.0285(4)  .0206(9) Uiso d P  .50 . . C
  H21  .3265  .7615  .0169  .025 Uiso d PR  .50 . . H
  H22  .1669  .7373  .0082  .025 Uiso d PR  .50 . . 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
  Be1  .0096(10)  .0127(10)  .0109(9)  -.0003(8)  -.0008(8)  -.0007(8)
  P1  .0089(2)  .0081(2)  .0089(2)  .00121(17)  -.00107(14)  -.00124(15)
  O1  .0089(6)  .0303(8)  .0217(7)  .0024(6)  -.0003(5)  .0112(6)
  O2  .0203(7)  .0248(8)  .0097(6)  -.0086(6)  -.0009(5)  .0018(5)
  O3  .0398(9)  .0144(7)  .0125(6)  -.0020(6)  -.0067(6)  -.0045(5)
  O4  .0178(7)  .0148(7)  .0334(8)  .0095(6)  .0017(6)  -.0020(6)
  N1  .031(2)  .0174(17)  .0226(16)  .0047(15)  -.0102(15)  -.0069(14)
  N2  .0229(18)  .0184(17)  .0252(18)  .0038(14)  .0044(15)  .0043(13)
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
  Be1 O1 . 1.600(3) yes
  Be1 O4 6 1.613(3) yes
  Be1 O3 7 1.625(3) yes
  Be1 O2 2 1.632(3) yes
  P1 O4 . 1.5216(15) yes
  P1 O2 . 1.5226(14) yes
  P1 O3 . 1.5267(13) yes
  P1 O1 . 1.5273(15) yes
  N1 N1 5_665 1.423(8) no
  N1 C1 . 1.492(5) yes
  N2 N2 7_564 1.355(7) no
  N2 C2 . 1.491(5) yes
  C1 C1 2  .505(8) no
  C1 C2 . 1.496(5) yes
  C1 C2 2 1.506(5) no
  C2 C2 2  .557(7) no
  N1 H1 .  .9511 no
  N1 H2 .  .9452 no
  N1 H3 .  .9482 no
  N2 H4 .  .9457 no
  N2 H5 .  .9384 no
  N2 H6 .  .9465 no
  C1 H11 .  .9454 no
  C1 H12 .  .9396 no
  C2 H21 .  .9376 no
  C2 H22 .  .9570 no