#------------------------------------------------------------------------------
#$Date: 2016-02-13 20:28:24 +0100 (Sat 13 de Feb de 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/1/54/18/1541857.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_1541857
loop_
_publ_author_name
'Levason, W.'
'Reid, G.'
'Webster, M.'
_publ_section_title
;
 Crystal structure of di(mue-hydroxo) bis(pentaaquascandium(III))
 tetrachloride dihydrate at 120 K
;
_journal_name_full               'Private Communication'
_journal_page_first              1
_journal_page_last               1
_journal_volume                  2002
_journal_year                    2002
_chemical_formula_sum            'Cl4 H26 O14 Sc2'
_chemical_name_systematic        '(Sc2 (O H)2 (H2 O)10) Cl4 (H2 O)2'
_space_group_IT_number           58
_symmetry_space_group_name_Hall  '-P 2 2n'
_symmetry_space_group_name_H-M   'P n n m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   15.678
_cell_length_b                   8.6611
_cell_length_c                   7.1199
_cell_volume                     966.802
_citation_journal_id_ASTM        PRICO6
_cod_data_source_file            Levason_PRICO6_2002_379.cif
_cod_data_source_block           H26Cl4O14Sc2
_cod_original_cell_volume        966.8022
_cod_original_formula_sum        'H26 Cl4 O14 Sc2'
_cod_database_code               1541857
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
x+1/2,-y+1/2,-z+1/2
-x+1/2,y+1/2,-z+1/2
-x,-y,-z
x,y,-z
-x-1/2,y-1/2,z-1/2
x-1/2,-y-1/2,z-1/2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Cl1 Cl-1 0.38355 0.26982 0 1 0.0
O4 O-2 0.04347 0.28634 0.22502 1 0.0
H5 H+1 0.1546 -0.0383 0.268 1 0.0
H1 H+1 0.0842 -0.167 0 1 0.0
H3 H+1 0.1796 0.398 0 1 0.0
H9 H+1 0.3521 0.002 0 1 0.0
H2 H+1 0.2364 0.286 0 1 0.0
H8 H+1 0.3062 -0.129 0 1 0.0
O3 O-2 0.16828 0.03877 0.21187 1 0.0
H6 H+1 -0.0023 0.277 0.275 1 0.0
Sc1 Sc+3 0.08056 0.1306 0 1 0.0
O1 O-2 0.05007 -0.10238 0 1 0.0
H7 H+1 0.0761 0.325 0.3 1 0.0
O5 O-2 0.35458 -0.09154 0 1 0.0
Cl2 Cl-1 0.20244 -0.33872 0 1 0.0
H4 H+1 0.2003 0.084 0.28 1 0.0
O2 O-2 0.18451 0.30286 0 1 0.0
