#------------------------------------------------------------------------------
#$Date: 2011-01-02 20:00:31 +0000 (Sun, 02 Jan 2011) $
#$Revision: 5310 $
#$URL: svn://www.crystallography.net/cod/cif/2/2011405.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_2011405
loop_
_publ_author_name
'Fromm, Katharina M.'
'Goesmann, Helmut'
_publ_section_title
;
On the way to sol-gels: an analysis of the intra- and intermolecular
hydrogen bonding in [Ba(OH)I(H~2~O)~4~]
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              1179
_journal_page_last               1180
_journal_volume                  56
_journal_year                    2000
_chemical_formula_analytical     '[Ba (O H) I (H2 O)4]'
_chemical_formula_moiety         'Ba (O H) I (H2 O)4'
_chemical_formula_structural     '[Ba (O H) I (H2 O) (H2 O)6/2]'
_chemical_formula_sum            'Ba H9 I O5'
_chemical_formula_weight         353.31
_chemical_name_common            'Barium hydroxyde iodide tetra-hydrate'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                90.37(3)
_cell_angle_beta                 107.03(3)
_cell_angle_gamma                90.86(3)
_cell_formula_units_Z            2
_cell_length_a                   6.2757(13)
_cell_length_b                   8.026(2)
_cell_length_c                   8.090(2)
_cell_measurement_temperature    203(2)
_cell_volume                     389.56(14)
_diffrn_ambient_temperature      203(2)
_exptl_crystal_density_diffrn    3.012
_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               2011405
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
Ba1 .32579(2) .46527(2) .220416(16) .01981(8) Uani d . 1 . . Ba
I1 .33266(3) .00528(2) .21475(2) .02986(8) Uani d . 1 . . I
O1 .0099(3) .3215(3) .3475(2) .0253(4) Uani d . 1 . . O
H1 .033(9) .230(7) .336(7) .084(18) Uiso d . 1 . . H
O2 .0588(4) .3352(3) -.0982(3) .0235(4) Uani d . 1 . . O
H21 .119(7) .344(5) -.164(5) .048(12) Uiso d . 1 . . H
H22 .025(7) .249(6) -.083(6) .049(13) Uiso d . 1 . . H
O3 .7104(4) .6799(3) .3350(3) .0266(4) Uani d . 1 . . O
H31 .791(7) .682(5) .425(5) .043(11) Uiso d . 1 . . H
H32 .664(7) .767(6) .328(6) .059(15) Uiso d . 1 . . H
O4 .6840(3) .3397(2) .4915(2) .0219(4) Uani d . 1 . . O
H41 .664(6) .253(5) .510(4) .028(10) Uiso d . 1 . . H
H42 .806(6) .320(5) .440(4) .038(9) Uiso d . 1 . . H
O5 .6542(3) .3453(3) .0720(2) .0230(4) Uani d . 1 . . O
H51 .629(6) .262(5) .046(5) .030(10) Uiso d . 1 . . H
H52 .789(6) .341(5) .164(5) .045(10) 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
Ba1 .01712(11) .02769(11) .01511(9) .00058(7) .00547(6) -.00024(6)
I1 .03501(13) .02009(11) .03310(11) .00150(8) .00779(8) .00002(8)
O1 .0273(10) .0250(10) .0268(9) .0023(9) .0129(7) -.0003(8)
O2 .0278(10) .0220(10) .0221(9) -.0009(8) .0094(7) -.0004(8)
O3 .0263(10) .0269(10) .0259(9) .0019(9) .0067(8) .0021(8)
O4 .0251(10) .0208(9) .0226(8) .0011(8) .0112(7) .0013(7)
O5 .0259(10) .0203(9) .0238(9) .0017(8) .0089(7) -.0013(8)
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
Ba1 O1 . 2.731(2) y
Ba1 O4 2_666 2.815(2) y
Ba1 O2 . 2.815(2) y
Ba1 O4 . 2.844(2) y
Ba1 O2 2_565 2.848(2) y
Ba1 O5 . 2.848(2) y
Ba1 O5 2_665 2.853(2) y
Ba1 O3 . 2.863(2) y
Ba1 I1 . 3.6928(8) y
Ba1 Ba1 2_666 4.4378(14) ?
Ba1 Ba1 2_565 4.6156(18) ?
Ba1 Ba1 2_665 4.7296(11) ?
Ba1 H1 . 2.96(5) ?
O1 H1 . .76(6) ?
O2 Ba1 2_565 2.848(2) ?
O2 H21 . .74(4) ?
O2 H22 . .74(5) ?
O3 H31 . .75(4) ?
O3 H32 . .76(5) ?
O4 Ba1 2_666 2.815(2) ?
O4 H41 . .73(4) ?
O4 H42 . .99(4) ?
O5 Ba1 2_665 2.853(2) ?
O5 H51 . .70(4) ?
O5 H52 . .95(4) ?