#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2011331.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_2011331
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2000
_journal_volume  56
_journal_page_first  1073
_journal_page_last  1074
_journal_coeditor_code GS1096
_publ_section_title
;
[H~3~N(CH~2~)~5~NH~3~].AlP~2~O~8~H, a one-dimensional aluminophosphate
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/n'
loop_
_publ_author_name
  'Phan Thanh, S.'
  'Marrot, J.'
  'Renaudin, J.'
  'Maisonneuve, V.'
_chemical_formula_moiety  '(C5 H16 N2 )[AlHP2 O8 ]'
_chemical_formula_sum  'C5 H17 Al N2 O8 P2'
_chemical_formula_weight  322.13
_symmetry_cell_setting  Monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x-1/2, -y-1/2, z-1/2'
_cell_length_a  7.8783(2)
_cell_length_b  10.46890(10)
_cell_length_c  16.0680(4)
_cell_angle_alpha  90.00
_cell_angle_beta  95.1470(10)
_cell_angle_gamma  90.00
_cell_volume  1319.90(5)
_cell_formula_units_Z  4
_cell_measurement_temperature  296(2)
_exptl_crystal_density_diffrn  1.621
_diffrn_ambient_temperature  296(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_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
  P1  .55909(13)  .78402(9)  .02396(7)  .0280(3) Uani d . 1 . P
  P2  .09646(13) 1.05563(11)  .13485(6)  .0290(3) Uani d . 1 . P
  Al1  .24723(13)  .95928(11)  -.02995(7)  .0246(4) Uani d . 1 . Al
  O1  .1684(4)  .9724(3)  .0667(2)  .0379(7) Uani d . 1 . O
  O2  .6564(4)  .7078(3)  -.0386(2)  .0373(7) Uani d . 1 . O
  H2  .7123  .7571  -.0649  .056 Uiso calc R 1 . H
  O3  .0882(4)  .9116(3)  -.1048(2)  .0381(7) Uani d . 1 . O
  O4  .1982(4) 1.1793(3)  .1459(2)  .0467(9) Uani d . 1 . O
  O5  .4005(4)  .8408(3)  -.0252(2)  .0435(8) Uani d . 1 . O
  O6  .5116(4)  .6993(3)  .0927(2)  .0466(8) Uani d . 1 . O
  O7  .1067(5)  .9814(4)  .2149(2)  .0521(9) Uani d . 1 . O
  O8  .6701(4)  .8956(3)  .0585(2)  .0398(8) Uani d . 1 . O
  N1  .5653(6)  .4525(4)  .1464(2)  .0438(10) Uani d . 1 . N
  H1A  .4934  .4053  .1133  .066 Uiso calc R 1 . H
  H1B  .5704  .5309  .1254  .066 Uiso calc R 1 . H
  H1C  .5288  .4565  .1972  .066 Uiso calc R 1 . H
  C1  .7372(9)  .3936(7)  .1518(5)  .077(2) Uani d D 1 . C
  H1D  .7840  .4038  .0984  .092 Uiso calc R 1 . H
  H1E  .7258  .3028  .1618  .092 Uiso calc R 1 . H
  C2  .8618(10)  .4488(8)  .2194(5)  .088(2) Uani d D 1 . C
  H2A  .8225  .4271  .2732  .105 Uiso calc R 1 . H
  H2B  .9709  .4071  .2162  .105 Uiso calc R 1 . H
  C3  .8903(13)  .5913(9)  .2175(5)  .110(3) Uani d D 1 . C
  H3A  .7912  .6290  .2395  .132 Uiso calc R 1 . H
  H3B  .9855  .6077  .2587  .132 Uiso calc R 1 . H
  C4  .9232(15)  .6711(14)  .1428(8)  .153(5) Uani d D 1 . C
  H4A  .8502  .6411  .0950  .184 Uiso calc R 1 . H
  H4B  .8917  .7587  .1534  .184 Uiso calc R 1 . H
  C5 1.1025(11)  .6688(10)  .1213(5)  .099(3) Uani d D 1 . C
  H5A 1.1363  .5802  .1162  .118 Uiso calc R 1 . H
  H5B 1.1062  .7081  .0669  .118 Uiso calc R 1 . H
  N2 1.2290(5)  .7318(4)  .1793(3)  .0439(9) Uani d . 1 . N
  H2C 1.3301  .7296  .1586  .066 Uiso calc R 1 . H
  H2D 1.2357  .6916  .2283  .066 Uiso calc R 1 . H
  H2E 1.1984  .8127  .1863  .066 Uiso calc 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
  P1  .0276(5)  .0230(5)  .0341(6)  .0016(4)  .0063(4)  .0016(4)
  P2  .0259(5)  .0418(6)  .0193(5)  -.0018(4)  .0019(4)  -.0034(4)
  Al1  .0218(6)  .0289(6)  .0233(6)  .0004(4)  .0024(4)  -.0027(4)
  O1  .041(2)  .048(2)  .0262(15)  .0047(14)  .0096(12)  -.0020(13)
  O2  .036(2)  .0285(15)  .049(2)  .0033(12)  .0141(13)  -.0019(13)
  O3  .0279(15)  .049(2)  .037(2)  -.0003(13)  -.0009(12)  -.0117(13)
  O4  .042(2)  .060(2)  .039(2)  -.019(2)  .0100(14)  -.016(2)
  O5  .036(2)  .046(2)  .047(2)  .0153(14)  -.0034(14)  -.0090(14)
  O6  .055(2)  .032(2)  .056(2)  -.0010(14)  .022(2)  .0116(14)
  O7  .060(2)  .073(2)  .024(2)  .015(2)  .0098(14)  .0063(15)
  O8  .045(2)  .036(2)  .038(2)  -.0117(14)  .0052(13)  -.0015(13)
  N1  .067(3)  .030(2)  .037(2)  -.006(2)  .016(2)  -.003(2)
  C1  .080(4)  .070(4)  .080(5)  .012(3)  .000(4)  -.026(3)
  C2  .073(4)  .123(7)  .067(4)  -.002(4)  .008(3)  -.005(4)
  C3  .097(6)  .158(10)  .077(5)  -.056(6)  .015(4)  -.002(6)
  C4  .169(13)  .130(10)  .153(12)  -.019(9)  -.024(10)  .010(8)
  C5  .099(6)  .134(7)  .063(4)  -.075(5)  .004(4)  -.007(4)
  N2  .041(2)  .052(2)  .039(2)  -.002(2)  .006(2)  .012(2)
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
  P1 O6 . 1.490(3) y
  P1 O8 . 1.533(3) y
  P1 O5 . 1.537(3) y
  P1 O2 . 1.539(3) y
  P2 O7 . 1.499(3) y
  P2 O4 . 1.525(3) y
  P2 O3 3_575 1.530(3) y
  P2 O1 . 1.546(3) y
  Al1 O5 . 1.727(3) y
  Al1 O1 . 1.729(3) y
  Al1 O8 3_675 1.731(3) y
  Al1 O3 . 1.731(3) y
  O2 H2 .  .82 ?
  O3 P2 3_575 1.530(3) ?
  O8 Al1 3_675 1.731(3) ?
  N1 C1 . 1.483(8) y
  N1 H1A .  .89 ?
  N1 H1B .  .89 ?
  N1 H1C .  .89 ?
  C1 C2 . 1.512(8) y
  C1 H1D .  .97 ?
  C1 H1E .  .97 ?
  C2 C3 . 1.509(9) y
  C2 H2A .  .97 ?
  C2 H2B .  .97 ?
  C3 C4 . 1.503(9) y
  C3 H3A .  .97 ?
  C3 H3B .  .97 ?
  C4 C5 . 1.484(9) y
  C4 H4A .  .97 ?
  C4 H4B .  .97 ?
  C5 N2 . 1.459(8) y
  C5 H5A .  .97 ?
  C5 H5B .  .97 ?
  N2 H2C .  .89 ?
  N2 H2D .  .89 ?
  N2 H2E .  .89 ?
_cod_database_code 2011331