#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2008288.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_2008288
loop_
_publ_author_name
'El-Bali, Brahim'
'Bolte, Michael'
_publ_section_title
;
Redetermination of [CaCu(C~2~H~3~O~2~)~4~(H~2~O)~2~]^.^6H~2~O at 173 K
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          '[Ca Cu (C2 H3 O2)4 (H2 O)2], 6H2 O'
_chemical_formula_sum            'C8 H24 Ca Cu O14'
_chemical_formula_weight         447.89
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'I 4/m'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.0780(10)
_cell_length_b                   11.0780(10)
_cell_length_c                   16.2310(10)
_cell_measurement_temperature    173(2)
_cell_volume                     1991.9(3)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.494
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
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_database_code               2008288
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x, z'
'-x, -y, z'
'y, -x, z'
'x+1/2, y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-x, -y, -z'
'y, -x, -z'
'x, y, -z'
'-y, x, -z'
'-x+1/2, -y+1/2, -z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'-y+1/2, x+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_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Ca1 0.5 0 0 0.01720(7) Uani d S 1 . . Ca
Cu1 0.5 0 0.25 0.01454(6) Uani d S 1 . . Cu
C1 0.31003(7) 0.09007(7) 0.16322(5) 0.01947(14) Uani d . 1 . . C
C2 0.19018(9) 0.14858(9) 0.14631(7) 0.03006(19) Uani d . 1 . . C
H2A 0.1552 0.1774 0.1982 0.045 Uiso calc PR 0.492(15) . . H
H2B 0.1357 0.0896 0.1210 0.045 Uiso calc PR 0.492(15) . . H
H2C 0.2016 0.2169 0.1088 0.045 Uiso calc PR 0.492(15) . . H
H2D 0.1731 0.1453 0.0871 0.045 Uiso calc PR 0.508(15) . . H
H2E 0.1926 0.2330 0.1643 0.045 Uiso calc PR 0.508(15) . . H
H2F 0.1267 0.1057 0.1765 0.045 Uiso calc PR 0.508(15) . . H
O12 0.37586(7) 0.05860(8) 0.10570(5) 0.03653(18) Uani d . 1 . . O
O13 0.33989(6) 0.07505(6) 0.23858(4) 0.02152(12) Uani d . 1 . . O
O1 0.58342(11) 0.19457(9) 0 0.0307(2) Uani d S 1 . . O
H1 0.5717(13) 0.2326(14) 0.0415(8) 0.044(4) Uiso d . 1 . . H
O2 0.16923(6) 0.04946(7) 0.35911(4) 0.02534(13) Uani d . 1 . . O
H21 0.1439(17) -0.0177(18) 0.3577(10) 0.057(5) Uiso d . 1 . . H
H22 0.2212(15) 0.0539(14) 0.3226(10) 0.052(4) Uiso d . 1 . . H
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
Ca1 0.01947(13) 0.02152(14) 0.01062(12) 0.00288(10) 0.000 0.000
Cu1 0.01576(7) 0.01576(7) 0.01209(9) 0.000 0.000 0.000
C1 0.0201(3) 0.0179(3) 0.0204(3) 0.0004(3) 0.0030(3) -0.0015(3)
C2 0.0279(4) 0.0315(4) 0.0308(4) 0.0082(3) -0.0054(3) 0.0003(4)
O12 0.0376(4) 0.0476(4) 0.0244(3) 0.0084(3) 0.0128(3) -0.0046(3)
O13 0.0189(3) 0.0261(3) 0.0196(3) 0.0038(2) 0.0020(2) -0.0003(2)
O1 0.0465(6) 0.0260(4) 0.0197(4) -0.0029(4) 0.000 0.000
O2 0.0236(3) 0.0306(3) 0.0219(3) -0.0018(2) 0.0031(2) 0.0005(2)
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
Ca1 O12 11 2.2926(7) ?
Ca1 O12 . 2.2926(7) ?
Ca1 O12 3_655 2.2926(7) ?
Ca1 O12 9_655 2.2926(7) ?
Ca1 O1 9_655 2.3452(11) ?
Ca1 O1 . 2.3452(10) ?
Ca1 H1 . 2.780(15) ?
Cu1 O13 14 1.9676(6) ?
Cu1 O13 16_545 1.9676(6) ?
Cu1 O13 . 1.9676(6) ?
Cu1 O13 3_655 1.9676(6) ?
C1 O12 . 1.2349(10) ?
C1 O13 . 1.2781(10) ?
C1 C2 . 1.5028(12) ?
C2 H2A . 0.9800 ?
C2 H2B . 0.9800 ?
C2 H2C . 0.9800 ?
C2 H2D . 0.9800 ?
C2 H2E . 0.9800 ?
C2 H2F . 0.9800 ?
O1 H1 11 0.806(14) ?
O1 H1 . 0.806(14) ?
O2 H21 . 0.80(2) ?
O2 H22 . 0.827(18) ?