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#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2100156.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_2100156
_journal_name_full 'Acta Crystallographica, Section B'
_journal_year 2005
_journal_volume 61
_journal_page_first 381
_journal_page_last 386
_publ_section_title
;
Sr(OH)2.8H2O
;
_space_group_IT_number 130
_symmetry_space_group_name_Hall 'P 4ab 2n -1ab'
_symmetry_space_group_name_H-M 'P 4/n c c :1'
_[local]_cod_cif_authors_sg_H-M 'P 4/n c c'
loop_
_publ_author_name
'Ricci, John S.'
'Stevens, Raymond C.'
'McMullan, Richard K.'
'Klooster, Wim T.'
_chemical_formula_sum 'H18 O10 Sr'
_chemical_formula_structural 'Sr(OH)2.8H2O'
_chemical_formula_weight 265.76
_symmetry_cell_setting 'tetragonal'
loop_
_symmetry_equiv_pos_as_xyz
'x,y,z'
'-x,-y,z'
'-y,x,-z'
'y,-x,-z'
'-x,y,1/2+z'
'x,-y,1/2+z'
'y,x,1/2-z'
'-y,-x,1/2-z'
'1/2+x,1/2+y,-z'
'1/2-x,1/2-y,-z'
'1/2-y,1/2+x,z'
'1/2+y,1/2-x,z'
'1/2-x,1/2+y,1/2-z'
'1/2+x,1/2-y,1/2-z'
'1/2-y,1/2-x,1/2+z'
'1/2+y,1/2+x,1/2+z'
_cell_length_a 8.9900(10)
_cell_length_b 8.9900(10)
_cell_length_c 11.534(2)
_cell_angle_alpha 90.
_cell_angle_beta 90.
_cell_angle_gamma 90.
_cell_volume 932.2(4)
_cell_formula_units_Z 4
_cell_measurement_temperature '100 K'
_exptl_crystal_density_diffrn 1.8940(10)
_diffrn_ambient_temperature 100
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_calc_attached_atom
_atom_site_thermal_displace_type
Sr 0.00000 0.00000 0.25000 1.0000 d ? Uij
O1 0.00000 0.50000 0.09538(11) 1.0000 d ? Uij
O2 0.00000 0.50000 0.34108(11) 1.0000 d ? Uij
O3 0.09559(8) 0.22235(8) 0.12558(5) 1.0000 d ? Uij
O4 0.09574(8) 0.22363(8) 0.87655(5) 1.0000 d ? Uij
H1 0.0000 0.5000 0.0118(2) 1.0000 d ? Uij
H2 0.0000 0.5000 0.2573(2) 1.0000 d ? Uij
H3 0.05430(10)
0.32560(10)
0.12010(10)
1.0000 d ? Uij
H4 0.2029(2) 0.2370(2) 0.13290(10)
1.0000 d ? Uij
H5 0.0556(2) 0.32660(10)
0.86250(10)
1.0000 d ? Uij
H6 0.08930(10)
0.2093(2) 0.96010(10)
1.0000 d ? Uij
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
Sr 0.0054(2) 0.0054(2) 0.0067(3) -0.0005(4) 0.0000 0.0000
O1 0.0095(3) 0.0095(3) 0.0098(5) 0.0000 0.0000 0.0000
O2 0.0102(3) 0.0102(3) 0.0087(6) 0.0000 0.0000 0.0000
O3 0.0105(4) 0.0094(4) 0.0133(3) -0.0005(2) 0.0007(2) 0.0022(2)
O4 0.0107(3) 0.0081(3) 0.0124(3) 0.0005(2) -0.0008(2) -0.0014(2)
H1 0.0298(7) 0.0298(7) 0.0136(11) 0.0000 0.0000 0.0000
H2 0.0295(7) 0.0295(7) 0.0151(10) 0.0000 0.0000 0.0000
H3 0.0218(6) 0.0175(7) 0.0259(6) 0.0042(5) 0.0002(4) 0.0005(4)
H4 0.0163(6) 0.0269(6) 0.0310(6) -0.0007(5) -0.0012(4) 0.0020(5)
H5 0.0232(6) 0.0172(6) 0.0238(5) 0.0040(5) -0.0013(4) -0.0001(4)
H6 0.0306(6) 0.0256(6) 0.0192(5) -0.0003(5) 0.0009(5) 0.0022(5)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Sr O3 . . 2.6065(7) yes
Sr O4 . . 2.6295(7) yes
O3 O4 . ? 3.0830(10)
yes
O3 O4 . ? 3.0880(10)
yes
O3 O3 . ? 3.2920(10)
yes
O3 O4 . ? 3.3670(10)
yes
O4 O4 . ? 3.3420(10)
yes
O1 H1 . . 0.964(3) yes
O2 H2 . . 0.967(3) yes
O3 H3 . . 1.001(2) yes
O3 H4 . . 0.977(2) yes
O4 H5 . . 1.007(2) yes
O4 H6 . . 0.974(2) yes
_cod_database_code 2100156
|
