#------------------------------------------------------------------------------
#$Date: 2011-01-02 22:00:31 +0200 (Sun, 02 Jan 2011) $
#$Revision: 5310 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2010704.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_2010704
loop_
_publ_author_name
'Kortz, Ulrich'
'Dickman, Michael H.'
_publ_section_title
;
Cadmium copper tetrachloride tetrahydrate
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              265
_journal_page_last               266
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '[Cu Cl2 (H2 O1)2 {Cd Cl2}], 2H2 O1'
_chemical_formula_sum            'Cd Cl4 Cu H8 O4'
_chemical_formula_weight         389.80
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                87.595(2)
_cell_angle_beta                 82.735(2)
_cell_angle_gamma                75.639(2)
_cell_formula_units_Z            1
_cell_length_a                   3.8274(6)
_cell_length_b                   7.1591(11)
_cell_length_c                   8.7756(13)
_cell_measurement_temperature    299(2)
_cell_volume                     231.06(6)
_diffrn_ambient_temperature      299(2)
_exptl_crystal_density_diffrn    2.801
_[local]_cod_chemical_formula_sum_orig 'H8 Cd Cl4 Cu O4'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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               2010704
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Cd 0 0 .5000 .02412(17) Uani d S 1 . . Cd
Cl2 .38166(18) .25311(10) .47309(8) .0263(2) Uani d . 1 . . Cl
Cl1 .06418(18) -.05094(11) .19434(8) .0288(2) Uani d . 1 . . Cl
Cu .5000 0 0 .02544(18) Uani d S 1 . . Cu
O1 .3722(7) .2746(3) .0369(3) .0314(5) Uani d . 1 . . O
H1A .342(11) .344(6) -.044(5) .043(11) Uiso d . 1 . . H
H1B .197(14) .323(8) .099(6) .061(15) Uiso d . 1 . . H
O2 .2219(9) .5051(4) -.2125(4) .0374(6) Uani d . 1 . . O
H2B .196(19) .446(11) -.291(9) .09(2) Uiso d . 1 . . H
H2A .372(18) .556(9) -.233(7) .065(19) 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
Cd .0220(2) .0295(2) .0218(2) -.00814(13) -.00270(12) .00072(12)
Cl2 .0249(3) .0253(4) .0285(4) -.0069(3) -.0018(3) .0016(3)
Cl1 .0270(4) .0423(4) .0178(3) -.0111(3) -.0003(3) -.0001(3)
Cu .0270(3) .0238(3) .0228(3) -.0045(2) .0040(2) -.0003(2)
O1 .0373(12) .0267(12) .0273(11) -.0045(10) .0009(10) -.0016(9)
O2 .0498(16) .0310(13) .0304(12) -.0104(12) -.0007(10) .0015(9)
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
Cd Cl2 2_556 2.5813(8) no
Cd Cl2 . 2.5813(8) yes
Cd Cl2 1_455 2.6303(7) yes
Cd Cl2 2_656 2.6303(7) no
Cd Cl1 2_556 2.6943(8) no
Cd Cl1 . 2.6943(8) yes
Cl2 Cd 1_655 2.6303(7) no
Cl1 Cu . 2.3139(7) yes
Cu O1 . 1.935(2) yes
Cu O1 2_655 1.935(2) no
Cu Cl1 2_655 2.3139(7) no
Cu Cl1 1_655 2.8623(7) yes
O1 H1A . .85(5) no
O1 H1B . .82(5) no
O2 H2B . .85(8) no
O2 H2A . .75(7) no