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#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2100939.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2100939
loop_
_publ_author_name
'Helliwell, M.'
'Kaucic, V.'
'Cheetham, G. M. T.'
'Harding, M. M.'
'Kariuki, B. M.'
'Rizkallah, P. J.'
_publ_section_title
;
 Structure determination from small crystals of two aluminophosphates
 CrAPO-14 and SAPO-43
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              413
_journal_page_last               420
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C3 H11 Al3.96 Cr0.04 N1 O17 P4,H2 O1'
_chemical_formula_sum            'C3 H13 Al3.96 Cr0.04 N O18 P4'
_[local]_cod_chemical_formula_sum_orig 'C3 H13 Al3.96 Cr0.04 N1 O18 P4'
_chemical_formula_weight         583.95
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                74.159(6)
_cell_angle_beta                 74.714(10)
_cell_angle_gamma                88.955(9)
_cell_formula_units_Z            2
_cell_length_a                   9.6455(13)
_cell_length_b                   9.6406(17)
_cell_length_c                   10.599(3)
_cell_volume                     913.1
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.634
_exptl_crystal_density_diffrn    2.1
_exptl_crystal_F_000             588
_[local]_cod_data_source_file    al0541.cif
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
P(1) .5029(3) -.0311(4) -.2057(3) .0082(7)
P(2) .7241(3) -.4761(4) .0972(3) .0087(7)
P(3) .9660(3) -.7987(4) .3504(3) .0077(7)
P(4) 1.1871(3) -.2319(4) .1399(3) .0082(7)
Al(1) .7684(3) -.7866(4) .1611(3) .0086(8)
Al(2) .5157(3) -.2243(4) .0771(4) .0104(8)
Al(3) .8215(3) -.9512(4) .6578(3) .0072(7)
Al(4) 1.0228(3) -.5004(4) .1325(3) .0072(7)
Cr(1) 1.0228(3) -.5004(4) .1325(3) .0072(7)
O(1) .8304(7) -.4466(8) .1696(7) .009(4)
O(2) .5961(7) -.3839(9) .1228(8) .013(5)
O(3) 1.1995(7) -.1568(8) -.0102(8) .011(5)
O(4) .4483(7) .0924(9) -.1488(8) .021(5)
O(5) .3895(7) -.0872(8) -.2548(7) .007(4)
O(6) .6623(6) -.6332(9) .1623(8) .010(4)
O(7) 1.0076(7) -.6409(8) .2928(7) .009(4)
O(8) .8948(7) -.8325(9) .5016(8) .016(5)
O(9) .9531(7) -.6403(8) .0529(7) .006(4)
O(10) .7883(7) -.4500(9) -.0552(7) .013(5)
O(11) .8649(7) -.8516(9) .2827(8) .017(5)
O(12) .3360(7) -.2844(8) .1539(8) .014(5)
O(13) 1.1471(7) -.1191(8) .2158(8) .014(5)
O(14) .6368(7) .0201(8) -.3211(8) .012(5)
O(15) .5455(7) -.1503(10) -.0975(8) .021(5)
O(16) 1.0807(7) -.3582(8) .1967(7) .011(5)
O(17) 1.1044(7) -.8830(9) .3315(8) .017(5)
O(w) .8561(9) -.1521(11) .0138(11) .043(7)
N(1) .3425(9) -.6245(12) .2886(11) .027(7)
C(1) .341(2) -.616(2) .4245(17) .077(16)
C(2) .391(2) -.744(3) .5013(18) .12(2)
C(3) .224(2) -.559(3) .4866(18) .11(2)
H(1N) -.1700(12) 1.4409(9) .2456(10) ?
H(2N) -.1924(12) 1.2514(9) .2953(10) ?
H(3N) -.0176(12) 1.3364(9) .2244(10) ?
H(11) -.034(2) 1.421(2) .4136(16) ?
H(21) -.275(3) 1.486(2) .4380(17) ?
H(22) -.223(3) 1.415(2) .5882(17) ?
H(23) -.330(3) 1.308(2) .5360(17) ?
H(31) -.057(3) 1.230(2) .5865(18) ?
H(32) .049(3) 1.214(2) .4272(18) ?
H(33) -.126(3) 1.129(2) .4981(18) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
O(5) P(1) 1.493(7)
O(4) P(1) 1.504(8)
O(6) P(2) 1.540(8)
O(2) P(2) 1.517(8)
O(8) P(3) 1.514(8)
O(17) P(3) 1.541(8)
O(16) P(4) 1.490(7)
O(3) P(4) 1.530(8)
O(5) Al(1) 1.845(7)
O(9) Al(1) 2.150(7)
O(3) Al(1) 1.779(8)
O(4) Al(2) 1.730(7)
O(2) Al(2) 1.715(9)
O(8) Al(3) 1.711(8)
O(17) Al(3) 1.730(9)
O(7) Al(4) 1.831(8)
O(9) Al(4) 1.981(7)
O(9) Al(4) 2.015(8)
O(14) P(1) 1.507(7)
O(15) P(1) 1.522(9)
O(1) P(2) 1.510(7)
O(10) P(2) 1.521(8)
O(7) P(3) 1.498(8)
O(11) P(3) 1.525(7)
O(13) P(4) 1.509(8)
O(12) P(4) 1.544(7)
O(6) Al(1) 1.784(8)
O(11) Al(1) 1.753(8)
O(12) Al(2) 1.745(7)
O(15) Al(2) 1.739(8)
O(13) Al(3) 1.751(7)
O(14) Al(3) 1.754(7)
O(16) Al(4) 1.839(7)
O(1) Al(4) 1.883(7)
O(10) Al(4) 1.898(7)
C(1) N(1) 1.460(17)
C(1) C(3) 1.35(2)
C(1) C(2) 1.43(2)
_cod_database_code 2100939