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#$Date: 2009-11-14 13:09:05 +0000 (Sat, 14 Nov 2009) $
#$Revision: 846 $
#$URL: svn://www.crystallography.net/cod/cif/2/2004954.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_2004954
_journal_name_full               'Acta Crystallographica C'
_journal_volume                  52
_journal_year       1996
_journal_page_first    	1319
_journal_page_last    	1323
_publ_section_title
;
The Covert water in the Structure of Sr(ReO~4~)~2~.2H~2~O:
a Revision of the Sesquihydrate Model
;
_chemical_formula_iupac    	'Sr (Re O4)2 , 2H2 O'
_chemical_formula_moiety    	'Sr 2+, (Re O4 2-)2, 2(H2 O)'
_chemical_formula_sum    	'H4 O10 Re2 Sr'
_chemical_formula_weight    	624.04
_symmetry_cell_setting    	monoclinic
loop_
_symmetry_equiv_pos_as_xyz
+x,+y,+z
1/2+x,1/2-y,1/2+z
-x,-y,-z
1/2-x,1/2+y,1/2-z
_symmetry_space_group_name_H-M    	'P 21/n'
_cell_length_a    	13.298(2)
_cell_length_b    	10.080(2)
_cell_length_c    	13.637(4)
_cell_angle_alpha    	90
_cell_angle_beta    	92.39(2)
_cell_angle_gamma    	90
_cell_volume    	1826(1)
_cell_formula_units_Z    	8
_exptl_crystal_density_diffrn    	4.538
_cell_measurement_temperature    	292
loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Sr1 1 0.13910(8) 0.24742(10) 0.12510(8) 0.0120(2)
Sr2 1 0.64069(8) 0.18172(10) 0.15329(8) 0.0120(2)
Re1 1 0.59602(4) 0.47262(5) 0.37469(3) 0.0115(1)
Re2 1 0.37207(3) -0.02032(5) 0.12447(3) 0.0108(1)
Re3 1 0.85203(4) 0.24996(5) 0.37726(4) 0.0159(1)
Re4a 0.577 0.86721(6) 0.45519(9) 0.08630(6) 0.0134(2)
Re4b 0.423 0.85231(9) 0.36310(10) 0.00114(9) 0.0145(2)
O11 1 0.6918(7) 0.5743(10) 0.4165(7) 0.027(2)
O12 1 0.6388(7) 0.3772(10) 0.2821(6) 0.026(2)
O13 1 0.5604(7) 0.3695(10) 0.4679(7) 0.025(2)
O14 1 0.4936(7) 0.5646(10) 0.3324(7) 0.025(2)
O21 1 0.4003(7) -0.0930(11) 0.2373(7) 0.030(2)
O22 1 0.2520(7) 0.0414(10) 0.1212(7) 0.026(2)
O23 1 0.3811(7) -0.1371(10) 0.0329(7) 0.028(2)
O24 1 0.4536(7) 0.1094(10) 0.1054(8) 0.031(3)
O31 1 0.7728(8) 0.2394(12) 0.4707(8) 0.038(3)
O32 1 0.9620(7) 0.1603(9) 0.4050(7) 0.028(2)
O33 1 0.7977(7) 0.1850(10) 0.2718(7) 0.035(3)
O34 1 0.8822(7) 0.4132(11) 0.3599(7) 0.035(3)
O41 1 0.8687(8) 0.5252(10) -0.0329(8) 0.037(3)
O42 1 0.9523(6) 0.3323(9) 0.0919(7) 0.027(2)
O43 1 0.7437(8) 0.3699(13) 0.0732(9) 0.060(3)
O44a 0.577 0.8920(13) 0.5693(17) 0.1780(12) 0.032(4)
O44b 0.423 0.8585(20) 0.2454(30) -0.0883(19) 0.053(8)
OW1 1 0.5146(6) 0.3752(8) 0.1016(7) 0.025(2)
OW2 1 0.1713(7) 0.1362(10) 0.3064(7) 0.034(3)
OW3 1 0.3135(6) 0.3422(10) 0.1909(8) 0.035(3)
OWa 0.577 0.8612(17) 0.2410(27) -0.1259(16) 0.086(8)
OWb 0.423 0.9466(19) 0.6111(25) 0.1832(17) 0.038(6)
H11 1 0.5060 0.3648 0.0325 0.0506
H12 1 0.4516 0.3649 0.1312 0.0506
H21 1 0.1149 0.1536 0.3451 0.0506
H22 1 0.2292 0.1793 0.3341 0.0506
H31 1 0.3190 0.4360 0.1943 0.0506
H32 1 0.3291 0.3044 0.2535 0.0506
HWa1 0.580 0.8294 0.2762 -0.0705 0.0506
HWa2 0.580 0.9243 0.2034 -0.1062 0.0506
HWb1 0.420 0.9468 0.5246 0.1556 0.0506
HWb2 0.420 1.0052 0.6575 0.1654 0.0506