#------------------------------------------------------------------------------
#$Date: 2018-02-04 23:27:52 +0200 (Sun, 04 Feb 2018) $
#$Revision: 206165 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/06/7100674.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_7100674
loop_
_publ_author_name
'Parnham, Emily R.'
'Wheatley, Paul S.'
'Morris, Russell E.'
_publ_section_title
;
 The ionothermal synthesis of SIZ-6 -- a layered aluminophosphate
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   4
_journal_name_full               'Chemical Communications'
_journal_page_first              380
_journal_page_last               382
_journal_paper_doi               10.1039/b513458g
_journal_year                    2006
_chemical_formula_moiety         Al4(PO4)3(HPO4)2.0.2H2O.C6H11N2
_chemical_formula_sum            'C6 H13.4 Al4 N2 O20.2 P5'
_chemical_formula_weight         699.38
_space_group_crystal_system      orthorhombic
_space_group_IT_number           64
_space_group_name_Hall           '-C 2ac 2'
_space_group_name_H-M_alt        'C m c e'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   17.5472(14)
_cell_length_b                   18.0516(15)
_cell_length_c                   35.560(3)
_cell_measurement_temperature    150(2)
_cell_volume                     11263.9(16)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    1.65
_cod_database_code               7100674
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y+1/2, z+1/2'
3 '-x, y+1/2, -z+1/2'
4 'x, -y, -z'
5 'x+1/2, y+1/2, z'
6 '-x+1/2, -y+1, z+1/2'
7 '-x+1/2, y+1, -z+1/2'
8 'x+1/2, -y+1/2, -z'
9 '-x, -y, -z'
10 'x, y-1/2, -z-1/2'
11 'x, -y-1/2, z-1/2'
12 '-x, y, z'
13 '-x+1/2, -y+1/2, -z'
14 'x+1/2, y, -z-1/2'
15 'x+1/2, -y, z-1/2'
16 '-x+1/2, y+1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.0000 0.03137(13) 0.31020(7) 0.0155(6) Uani 1 2 d S . .
P2 P 0.14468(10) 0.19592(9) 0.36064(5) 0.0167(5) Uani 1 1 d . . .
P3 P 0.12476(10) 0.27872(9) 0.24815(5) 0.0176(5) Uani 1 1 d . . .
P4 P 0.0000 0.00781(15) 0.43944(8) 0.0230(7) Uani 1 2 d S . .
P5 P 0.0000 0.43811(19) 0.44942(10) 0.0431(9) Uani 1 2 d S . .
P6 P 0.0000 0.37836(14) 0.32685(8) 0.0289(8) Uani 1 2 d S . .
P7 P 0.23065(10) -0.10765(10) 0.37659(5) 0.0217(5) Uani 1 1 d . . .
Al1 Al 0.0000 0.39588(14) 0.24943(9) 0.0171(7) Uani 1 2 d S . .
Al2 Al 0.09684(12) 0.34772(11) 0.39542(6) 0.0226(6) Uani 1 1 d . . .
Al3 Al 0.12315(11) 0.03083(11) 0.37527(6) 0.0183(5) Uani 1 1 d . . .
Al4 Al 0.24969(12) 0.28135(11) 0.31006(6) 0.0219(5) Uani 1 1 d . . .
Al5 Al 0.0000 0.20494(15) 0.29973(8) 0.0154(7) Uani 1 2 d S . .
O1 O 0.0000 0.4067(4) 0.4876(2) 0.052(2) Uani 1 2 d S . .
O2 O 0.0000 0.5243(5) 0.4531(3) 0.110(5) Uani 1 2 d S . .
O4 O 0.0000 -0.0294(3) 0.28069(18) 0.0210(16) Uani 1 2 d S . .
O5 O 0.0000 0.1042(3) 0.29065(17) 0.0168(15) Uani 1 2 d S . .
O6 O 0.1812(3) 0.3059(3) 0.27772(13) 0.0257(12) Uani 1 1 d . . .
O7 O 0.0766(2) 0.2168(2) 0.26244(12) 0.0208(11) Uani 1 1 d . . .
O8 O 0.1418(2) 0.2566(2) 0.39037(13) 0.0195(11) Uani 1 1 d . . .
O9 O 0.0000 0.3008(3) 0.39958(19) 0.0238(17) Uani 1 2 d S . .
O10 O 0.0701(3) 0.0093(3) 0.41457(14) 0.0307(13) Uani 1 1 d . . .
O11 O 0.0706(3) 0.0204(2) 0.33498(13) 0.0271(12) Uani 1 1 d . . .
O12 O 0.1691(2) 0.2515(2) 0.21383(12) 0.0194(11) Uani 1 1 d . . .
O13 O 0.0000 0.3069(3) 0.30516(18) 0.0188(16) Uani 1 2 d S . .
O14 O 0.2006(2) -0.0293(2) 0.37343(12) 0.0213(11) Uani 1 1 d . . .
O15 O 0.0000 -0.0674(4) 0.4605(2) 0.0361(19) Uani 1 2 d S . .
O16 O 0.0000 0.0698(4) 0.4677(2) 0.038(2) Uani 1 2 d S . .
O17 O 0.1563(2) 0.1217(2) 0.38058(12) 0.0200(11) Uani 1 1 d . . .
O18 O 0.0745(3) 0.1937(2) 0.33755(13) 0.0258(12) Uani 1 1 d . . .
O19 O 0.2279(3) -0.1429(2) 0.33793(13) 0.0302(13) Uani 1 1 d . . .
O20 O 0.0000 0.4361(4) 0.29447(19) 0.041(2) Uani 1 2 d S . .
O21 O 0.3076(3) -0.1063(3) 0.39434(16) 0.0369(14) Uani 1 1 d . . .
O22 O 0.0718(3) 0.3877(3) 0.35057(13) 0.0393(14) Uani 1 1 d . . .
O23 O 0.2178(3) 0.2069(2) 0.33687(14) 0.0322(13) Uani 1 1 d . . .
O24 O 0.1742(3) -0.1525(3) 0.40162(16) 0.0414(15) Uani 1 1 d . . .
O25 O 0.0796(3) 0.3462(3) 0.23603(14) 0.0340(14) Uani 1 1 d . . .
O100 O 0.1167(13) 0.3206(12) 0.4475(6) 0.020(5) Uiso 0.20 1 d P . .
O310 O 0.0509(17) 0.4350(15) 0.4179(8) 0.018(8) Uiso 0.20 1 d P . .
O320 O 0.0742(4) 0.4084(6) 0.4312(3) 0.066(3) Uani 0.80 1 d P . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 O5 1.487(6) . ?
P1 O4 1.519(7) . ?
P1 O11 1.533(5) . ?
P1 O11 1.533(5) 12 ?
P2 O18 1.481(5) . ?
P2 O8 1.523(5) . ?
P2 O17 1.530(5) . ?
P2 O23 1.549(5) . ?
P3 O7 1.490(5) . ?
P3 O25 1.516(5) . ?
P3 O6 1.526(5) . ?
P3 O12 1.529(5) . ?
P4 O16 1.505(8) . ?
P4 O10 1.515(5) . ?
P4 O10 1.515(5) 12 ?
P4 O15 1.551(7) . ?
P5 O310 1.44(3) . ?
P5 O310 1.44(3) 12 ?
P5 O1 1.471(8) . ?
P5 O320 1.551(8) 12 ?
P5 O320 1.551(8) . ?
P5 O2 1.561(10) . ?
P6 O13 1.503(7) . ?
P6 O22 1.525(5) 12 ?
P6 O22 1.525(5) . ?
P6 O20 1.553(7) . ?
P7 O21 1.490(5) . ?
P7 O14 1.514(5) . ?
P7 O19 1.515(5) . ?
P7 O24 1.558(5) . ?
Al1 O4 1.722(7) 10_566 ?
Al1 O25 1.727(5) 12 ?
Al1 O25 1.727(5) . ?
Al1 O20 1.758(8) . ?
Al2 O320 1.724(8) . ?
Al2 O22 1.805(5) . ?
Al2 O8 1.833(5) . ?
Al2 O21 1.872(5) 16 ?
Al2 O9 1.905(3) . ?
Al2 O310 1.94(3) . ?
Al2 O100 1.95(2) . ?
Al3 O11 1.714(5) . ?
Al3 O10 1.724(5) . ?
Al3 O14 1.740(5) . ?
Al3 O17 1.750(5) . ?
Al4 O6 1.721(5) . ?
Al4 O19 1.734(5) 16 ?
Al4 O23 1.740(5) . ?
Al4 O12 1.744(5) 7_545 ?
Al5 O5 1.848(6) . ?
Al5 O13 1.851(6) . ?
Al5 O18 1.886(5) 12 ?
Al5 O18 1.886(5) . ?
Al5 O7 1.901(5) . ?
Al5 O7 1.901(5) 12 ?
