#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/13/2011331.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
loop_
_publ_author_name
'Phan Thanh, S.'
'Marrot, J.'
'Renaudin, J.'
'Maisonneuve, V.'
_publ_section_title
;
[H₃N(CH₂)₅NH₃].AlP₂O₈H, a one-dimensional aluminophosphate
;
_journal_coeditor_code           GS1096
_journal_issue                   9
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              1073
_journal_page_last               1074
_journal_paper_doi               10.1107/S0108270100008532
_journal_volume                  56
_journal_year                    2000
_chemical_formula_moiety         '(C5 H16 N2 )[AlHP2 O8 ]'
_chemical_formula_sum            'C5 H17 Al N2 O8 P2'
_chemical_formula_weight         322.13
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 95.1470(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.8783(2)
_cell_length_b                   10.46890(10)
_cell_length_c                   16.0680(4)
_cell_measurement_temperature    296(2)
_cell_volume                     1319.90(5)
_diffrn_ambient_temperature      296(2)
_exptl_crystal_density_diffrn    1.621
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2011331
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'
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_
_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 ?
