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#$Date: 2013-03-29 12:50:04 +0200 (Fri, 29 Mar 2013) $
#$Revision: 77877 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/79/9007966.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# 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_9007966
loop_
_publ_author_name
'Li, X. H.'
'Xia, F. Y.'
'Xiao, H. P.'
'Hu, M. L.'
_publ_section_title
;
 Hexaaquacopper(II) diperchlorate dihydrate
 Locality: synthetic
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              i31
_journal_page_last               i32
_journal_volume                  60
_journal_year                    2004
_chemical_formula_structural     Cu(ClO4)2*8H2O
_chemical_formula_sum            'Cl2 Cu H16 O16'
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 106.146
_cell_angle_gamma                90
_cell_length_a                   6.2908
_cell_length_b                   12.4043
_cell_length_c                   9.2181
_cell_volume                     690.943
_exptl_crystal_density_diffrn    1.954
_[local]_cod_chemical_formula_sum_orig 'Cu Cl2 O16 H16'
_cod_database_code               9007966
_amcsd_database_code             AMCSD#0010104
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/2-y,1/2+z
-x,1/2+y,1/2-z
-x,-y,-z
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
Cu1 0.02020 0.02000 0.01770 0.00153 0.00480 -0.00048
Cl1 0.02830 0.02560 0.02310 0.00260 0.00590 0.00320
O1 0.03190 0.02890 0.04870 -0.00060 0.01250 0.01080
O2 0.03340 0.03130 0.02460 0.00510 0.00680 0.00830
O3 0.05960 0.04740 0.02330 0.00680 0.00510 -0.00620
O4 0.02470 0.03280 0.04440 0.00430 0.01010 0.00180
O5 0.02820 0.02570 0.02640 0.00430 0.01040 0.00250
O6 0.03800 0.02900 0.02730 0.00450 0.00540 -0.00250
O7 0.02840 0.04460 0.03070 0.00390 0.00670 -0.00250
O8 0.05280 0.04240 0.04620 0.00200 0.01770 0.00140
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Cu1 0.00000 0.00000 0.00000 0.01940
Cl1 0.74453 0.36091 0.90881 0.02600
O1 0.59950 0.26775 0.91390 0.03620
O2 0.63160 0.42973 0.77920 0.03000
O3 0.78040 0.42350 0.04750 0.04470
O4 0.95700 0.32161 0.88970 0.03390
O5 0.71630 0.06506 0.00410 0.02620
H5A 0.68680 0.06260 0.08490 0.03900
H5 0.68910 0.12710 -0.02560 0.03900
O6 0.96820 -0.10908 0.16460 0.03220
H6A 0.03900 -0.09790 0.25170 0.04800
H6 0.99320 -0.17020 0.14080 0.04800
O7 0.17440 0.11570 0.17370 0.03490
H7A 0.11370 0.12470 0.23970 0.05200
H7 0.30340 0.09990 0.21180 0.05200
O8 0.64140 0.65120 0.86700 0.04630
H8A 0.63190 0.58720 0.84160 0.07000
H8 0.59890 0.69310 0.79470 0.07000