#------------------------------------------------------------------------------
#$Date: 2009-11-18 14:56:34 +0000 (Wed, 18 Nov 2009) $
#$Revision: 858 $
#$URL: svn://www.crystallography.net/cod/cif/2/2000264.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2000264
loop_
_publ_author_name
'Habash, J.'
'Beddoes, R. L.'
'Smith, A. J.'
_publ_section_title
;
 Structure of aquabis(sulfato)tetrakis(urea)thorium(IV) dihydrate
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1595
_journal_page_last               1597
_journal_volume                  47
_journal_year                    1991
_chemical_formula_moiety         'C4 H18 N8 O13 S2 Th1,2(H2 O1)'
_chemical_formula_sum            'C4 H22 N8 O15 S2 Th'
_[local]_cod_chemical_formula_sum_orig 'C4 H22 N8 O15 S2 Th1'
_chemical_formula_weight         718.42
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 93.52(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.170(10)
_cell_length_b                   8.150(10)
_cell_length_c                   32.010(10)
_cell_volume                     4210(6)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    10.836
_exptl_crystal_density_diffrn    2.267
_exptl_crystal_density_meas      2.255
_exptl_crystal_F_000             2752
_[local]_cod_data_source_file    mu0237.cif
_[local]_cod_data_source_block   mu0237a
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Th1 .234490(10) .07784(2) .121332(6)
S1 .33676(8) -.0298(2) .20504(4)
S2 .12978(9) .1968(2) .04052(4)
O1 .3450(2) -.0834(5) .16040(10)
O2 .2648(2) .0826(5) .20200(10)
O3 .3197(2) -.1718(5) .23100(10)
O4 .4129(2) .0535(5) .22000(10)
O5 .1100(3) .0627(5) .07010(10)
O6 .2112(2) .2576(5) .05870(10)
O7 .1350(3) .1376(6) -.00150(10)
O8 .0694(3) .3296(6) .04220(10)
O9 .1387(3) -.1107(5) .14910(10)
O10 .2516(3) -.1581(5) .08120(10)
O11 .1402(2) .2610(5) .14810(10)
O12 .3164(2) .3115(5) .13910(10)
O13 .3671(3) .0856(5) .0825(2)
O14 .4636(3) .3930(7) .0747(2)
O15 .4065(3) -.1188(8) .0166(2)
N1 .1296(4) -.2140(10) .2133(2)
N2 .0208(3) -.2299(8) .1651(2)
N3 .1764(5) -.3860(8) .0859(2)
N4 .2828(5) -.3754(8) .0420(2)
N5 .0149(4) .3647(8) .1285(2)
N6 .0557(4) .3361(8) .1975(2)
N7 .3698(4) .5627(7) .1426(2)
N8 .2879(5) .4723(9) .1932(2)
C1 .0972(3) -.1823(7) .1760(2)
C2 .2371(4) -.3053(7) .0700(2)
C3 .0711(3) .3184(7) .1577(2)
C4 .3241(4) .4459(7) .1579(2)
H1 .109(5) -.270(10) .228(2)
H2 .182(4) -.190(10) .219(2)
H3 -.012(4) -.282(9) .180(2)
H4 .004(4) -.219(9) .139(2)
H5 .161(5) -.480(10) .081(3)
H6 .144(5) -.340(10) .106(2)
H7 .276(5) -.470(10) .042(3)
H8 .330(4) -.280(10) .028(2)
H9 -.036(4) .414(8) .135(2)
H10 .022(5) .350(10) .108(2)
H11 .011(4) .391(8) .201(2)
H12 .096(4) .301(8) .217(2)
H13 .373(4) .665(9) .149(2)
H14 .397(4) .530(10) .125(2)
H15 .281(5) .550(10) .204(3)
H16 .254(5) .400(10) .202(2)
H17 .3987 .1743 .0822
H18 .3830 .0077 .0608
H19 .4232 .4002 .0492
H20 .4990 .5037 .0736