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#$Date: 2025-08-18 23:52:38 +0100 (Mon, 18 Aug 2025) $
#$Revision: 301791 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/02/2000264.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_paper_doi               10.1107/S0108270191001543
_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'
_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
_cod_data_source_file            mu0237.cif
_cod_data_source_block           mu0237a
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2016-12-23
;
_cod_original_formula_sum        'C4 H22 N8 O15 S2 Th1'
_cod_database_code               2000264
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
Th1 .234490(10) .07784(2) .121332(6) 0
S1 .33676(8) -.0298(2) .20504(4) 0
S2 .12978(9) .1968(2) .04052(4) 0
O1 .3450(2) -.0834(5) .16040(10) 0
O2 .2648(2) .0826(5) .20200(10) 0
O3 .3197(2) -.1718(5) .23100(10) 0
O4 .4129(2) .0535(5) .22000(10) 0
O5 .1100(3) .0627(5) .07010(10) 0
O6 .2112(2) .2576(5) .05870(10) 0
O7 .1350(3) .1376(6) -.00150(10) 0
O8 .0694(3) .3296(6) .04220(10) 0
O9 .1387(3) -.1107(5) .14910(10) 0
O10 .2516(3) -.1581(5) .08120(10) 0
O11 .1402(2) .2610(5) .14810(10) 0
O12 .3164(2) .3115(5) .13910(10) 0
O13 .3671(3) .0856(5) .0825(2) 0
O14 .4636(3) .3930(7) .0747(2) 0
O15 .4065(3) -.1188(8) .0166(2) 2
N1 .1296(4) -.2140(10) .2133(2) 0
N2 .0208(3) -.2299(8) .1651(2) 0
N3 .1764(5) -.3860(8) .0859(2) 0
N4 .2828(5) -.3754(8) .0420(2) 0
N5 .0149(4) .3647(8) .1285(2) 0
N6 .0557(4) .3361(8) .1975(2) 0
N7 .3698(4) .5627(7) .1426(2) 0
N8 .2879(5) .4723(9) .1932(2) 0
C1 .0972(3) -.1823(7) .1760(2) 0
C2 .2371(4) -.3053(7) .0700(2) 0
C3 .0711(3) .3184(7) .1577(2) 0
C4 .3241(4) .4459(7) .1579(2) 0
H1 .109(5) -.270(10) .228(2) 0
H2 .182(4) -.190(10) .219(2) 0
H3 -.012(4) -.282(9) .180(2) 0
H4 .004(4) -.219(9) .139(2) 0
H5 .161(5) -.480(10) .081(3) 0
H6 .144(5) -.340(10) .106(2) 0
H7 .276(5) -.470(10) .042(3) 0
H8 .330(4) -.280(10) .028(2) 0
H9 -.036(4) .414(8) .135(2) 0
H10 .022(5) .350(10) .108(2) 0
H11 .011(4) .391(8) .201(2) 0
H12 .096(4) .301(8) .217(2) 0
H13 .373(4) .665(9) .149(2) 0
H14 .397(4) .530(10) .125(2) 0
H15 .281(5) .550(10) .204(3) 0
H16 .254(5) .400(10) .202(2) 0
H17 .3987 .1743 .0822 0
H18 .3830 .0077 .0608 0
H19 .4232 .4002 .0492 0
H20 .4990 .5037 .0736 0
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168307535