#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2012979.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_2012979
loop_
_publ_author_name
'Baggio, Ricardo'
'Mu\~noz, Juan Carlos'
'Perec, Mireille'
_publ_section_title
;
Bis(\m-acetato-\k^3^O,O':O')bis[bis(acetato-\k^2^O,O')diaquadysprosium(III)]
tetrahydrate
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              m498
_journal_page_last               m500
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          '[Dy2 (C2 H3 O2)6 (H2 O)4] , 4H2 O'
_chemical_formula_moiety         'C12 H26 Dy2 O16 , 4H2 O'
_chemical_formula_sum            'C12 H34 Dy2 O20'
_chemical_formula_weight         823.39
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  -P1
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                91.710(10)
_cell_angle_beta                 114.110(10)
_cell_angle_gamma                117.880(10)
_cell_formula_units_Z            1
_cell_length_a                   8.8720(10)
_cell_length_b                   9.2490(10)
_cell_length_c                   10.4560(10)
_cell_measurement_temperature    293(2)
_cell_volume                     665.8(2)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    2.054
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (9 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2012979
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
Dy 0.821140(17) 0.096282(15) 0.910264(13) 0.02616(11) Uani d . 1 . . Dy
O1W 0.7210(5) -0.0582(4) 1.0646(4) 0.0419(7) Uani d D 1 . . O
H1WA 0.812(6) -0.058(9) 1.133(5) 0.063 Uiso d D 1 . . H
H1WB 0.626(6) -0.089(8) 1.078(7) 0.063 Uiso d D 1 . . H
O2W 0.8589(5) 0.2974(4) 1.0808(4) 0.0436(7) Uani d D 1 . . O
H2WA 0.881(9) 0.395(4) 1.079(6) 0.065 Uiso d D 1 . . H
H2WB 0.874(10) 0.283(7) 1.162(4) 0.065 Uiso d D 1 . . H
O1A 0.6424(4) 0.1500(5) 0.6955(3) 0.0470(7) Uani d . 1 . . O
O2A 0.4889(4) 0.0371(4) 0.8161(3) 0.0414(6) Uani d . 1 . . O
C1A 0.4919(6) 0.0928(5) 0.7057(4) 0.0335(8) Uani d . 1 . . C
C2A 0.3168(8) 0.0863(7) 0.5927(6) 0.0479(11) Uani d . 1 . . C
H2A1 0.3550 0.1924 0.5679 0.072 Uiso calc R 1 . . H
H2A2 0.2284 0.0665 0.6301 0.072 Uiso calc R 1 . . H
H2A3 0.2543 -0.0043 0.5074 0.072 Uiso calc R 1 . . H
O1B 0.6124(4) -0.1827(4) 0.7326(4) 0.0441(7) Uani d . 1 . . O
O2B 0.8815(4) -0.1477(4) 0.9012(3) 0.0328(6) Uani d . 1 . . O
C1B 0.7202(5) -0.2410(4) 0.7860(4) 0.0298(7) Uani d . 1 . . C
C2B 0.6616(8) -0.4128(7) 0.7183(7) 0.0493(13) Uani d . 1 . . C
H2B1 0.5254 -0.4754 0.6498 0.074 Uiso calc R 1 . . H
H2B2 0.6869 -0.4700 0.7923 0.074 Uiso calc R 1 . . H
H2B3 0.7340 -0.4053 0.6686 0.074 Uiso calc R 1 . . H
O1C 1.0193(4) 0.1552(3) 0.7909(3) 0.0354(6) Uani d . 1 . . O
O2C 1.0502(5) 0.3765(4) 0.9052(4) 0.0400(7) Uani d . 1 . . O
C1C 1.0987(6) 0.3131(5) 0.8323(5) 0.0359(8) Uani d . 1 . . C
C2C 1.2533(9) 0.4286(8) 0.7937(7) 0.0603(13) Uani d . 1 . . C
H2C1 1.3498 0.3984 0.8206 0.091 Uiso calc R 1 . . H
H2C2 1.3131 0.5446 0.8452 0.091 Uiso calc R 1 . . H
H2C3 1.1949 0.4161 0.6907 0.091 Uiso calc R 1 . . H
O3W 0.7448(4) 0.3231(4) 0.5045(4) 0.0474(7) Uani d D 1 . . O
H3WA 0.724(8) 0.270(8) 0.564(5) 0.071 Uiso d D 1 . . H
H3WB 0.641(5) 0.298(8) 0.433(5) 0.071 Uiso d D 1 . . H
O4W 1.0249(6) 0.6702(5) 0.6294(4) 0.0598(10) Uani d D 1 . . O
H4WA 1.129(4) 0.699(8) 0.631(3) 0.090 Uiso d D 1 . . H
H4WB 0.936(7) 0.571(5) 0.581(8) 0.090 Uiso d 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
Dy 0.02873(15) 0.02685(15) 0.02990(16) 0.01914(11) 0.01435(11) 0.01021(10)
O1W 0.0488(16) 0.0561(18) 0.0521(17) 0.0411(15) 0.0335(15) 0.0286(15)
O2W 0.066(2) 0.0359(14) 0.0487(17) 0.0347(14) 0.0341(16) 0.0165(13)
O1A 0.0418(15) 0.068(2) 0.0464(16) 0.0356(14) 0.0246(13) 0.0338(15)
O2A 0.0401(14) 0.0591(17) 0.0432(15) 0.0363(13) 0.0225(12) 0.0227(13)
C1A 0.0403(19) 0.0316(18) 0.0360(19) 0.0257(16) 0.0162(16) 0.0113(15)
C2A 0.047(3) 0.048(3) 0.047(3) 0.029(2) 0.016(2) 0.015(2)
O1B 0.0340(15) 0.0444(17) 0.0429(17) 0.0236(13) 0.0062(13) 0.0036(14)
O2B 0.0297(12) 0.0323(13) 0.0325(13) 0.0172(11) 0.0108(11) 0.0052(11)
C1B 0.0286(15) 0.0311(16) 0.0308(16) 0.0183(13) 0.0119(13) 0.0094(13)
C2B 0.041(2) 0.034(2) 0.054(3) 0.0144(19) 0.014(2) -0.010(2)
O1C 0.0393(13) 0.0366(13) 0.0442(15) 0.0273(11) 0.0226(12) 0.0161(11)
O2C 0.0508(18) 0.0312(15) 0.0484(18) 0.0238(13) 0.0296(15) 0.0132(13)
C1C 0.0377(18) 0.0394(19) 0.0409(19) 0.0239(16) 0.0226(16) 0.0184(16)
C2C 0.058(3) 0.063(3) 0.090(4) 0.039(3) 0.052(3) 0.037(3)
O3W 0.0342(14) 0.0516(19) 0.0408(16) 0.0154(13) 0.0134(12) 0.0130(14)
O4W 0.065(2) 0.060(2) 0.050(2) 0.0259(19) 0.0322(19) 0.0081(18)
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
Dy O1W . 2.357(3) y
Dy O2W . 2.342(3) y
Dy O1A . 2.387(3) y
Dy O1B . 2.444(3) y
Dy O1C . 2.425(3) y
Dy O2A . 2.458(3) y
Dy O2B 2_757 2.365(3) y
Dy O2B . 2.558(3) y
Dy O2C . 2.453(4) y
O1W H1WA . 0.83(5) ?
O1W H1WB . 0.83(5) ?
O2W H2WA . 0.83(5) ?
O2W H2WB . 0.83(5) ?
O1A C1A . 1.239(5) ?
O2A C1A . 1.283(5) ?
C1A C2A . 1.490(7) ?
C2A H2A1 . 0.9600 ?
C2A H2A2 . 0.9600 ?
C2A H2A3 . 0.9600 ?
O1B C1B . 1.257(5) ?
O2B C1B . 1.272(4) ?
O2B Dy 2_757 2.365(3) ?
C1B C2B . 1.468(6) ?
C2B H2B1 . 0.9600 ?
C2B H2B2 . 0.9600 ?
C2B H2B3 . 0.9600 ?
O1C C1C . 1.252(5) ?
O2C C1C . 1.260(5) ?
C1C C2C . 1.514(6) ?
C2C H2C1 . 0.9600 ?
C2C H2C2 . 0.9600 ?
C2C H2C3 . 0.9600 ?
O3W H3WA . 0.83(5) ?
O3W H3WB . 0.83(5) ?
O4W H4WA . 0.83(5) ?
O4W H4WB . 0.83(5) ?