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#$Date: 2016-02-16 14:49:47 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176465 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/21/9012103.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_9012103
loop_
_publ_author_name
'Meester, P.'
'Fletcher, S. R.'
'Skapski, A. C.'
_publ_section_title
;
 Refined crystal structure of tetra-mu-acetato-bisaquodicopper (II)
 Locality: synthetic
;
_journal_name_full               'Dalton Transactions'
_journal_page_first              2575
_journal_page_last               2578
_journal_volume                  1973
_journal_year                    1973
_chemical_formula_sum            'C4 H8 Cu O5'
_chemical_name_mineral           Hoganite
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 117.02
_cell_angle_gamma                90
_cell_length_a                   13.168
_cell_length_b                   8.564
_cell_length_c                   13.858
_cell_volume                     1392.197
_exptl_crystal_density_diffrn    1.905
_cod_original_formula_sum        'Cu C4 H8 O5'
_cod_database_code               9012103
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2+y,z
x,-y,1/2+z
1/2+x,1/2-y,1/2+z
-x,y,1/2-z
1/2-x,1/2+y,1/2-z
-x,-y,-z
1/2-x,1/2-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
Cu 0.01903 0.02560 0.01807 0.00102 0.01174 0.00021
C1 0.02440 0.03233 0.02239 -0.00051 0.01247 0.00268
C2 0.03207 0.07022 0.02625 0.01374 0.00587 -0.00536
C3 0.02440 0.03084 0.02702 -0.00560 0.01100 0.00536
C4 0.04253 0.03567 0.04710 -0.00967 0.02421 0.01339
O1 0.01952 0.03864 0.02007 0.00458 0.01027 -0.00107
O2 0.02231 0.03827 0.01853 0.00560 0.00880 -0.00321
O3 0.04043 0.02564 0.04015 -0.00305 0.02788 0.00161
O4 0.03207 0.02824 0.03861 -0.00102 0.02421 0.00696
Oh5 0.04531 0.04347 0.03011 0.02087 0.03008 0.01125
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Cu 0.45004 0.08401 0.04496 ?
C1 0.68240 -0.02140 0.18040 ?
C2 0.78370 -0.03800 0.28880 ?
C3 0.43320 -0.24770 0.05070 ?
C4 0.39610 -0.39630 0.08360 ?
H1 0.76700 -0.04400 0.35700 0.01900
H2 0.84300 -0.08800 0.29200 0.01900
H3 0.81500 0.06900 0.31200 0.01900
H4 0.41500 -0.38500 0.16200 0.01900
H5 0.43900 -0.48100 0.06500 0.01900
H6 0.31300 -0.40400 0.04800 0.01900
H7 0.39000 0.16800 0.19500 0.01900
H8 0.31800 0.27300 0.10800 0.01900
O1 0.68360 -0.08810 0.10060 ?
O2 0.60000 0.06030 0.17590 ?
O3 0.49220 -0.26470 -0.00030 ?
O4 0.40540 -0.12010 0.07530 ?
O-h5 0.37570 0.20730 0.13300 ?