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#$Date: 2022-09-28 18:08:17 +0300 (Wed, 28 Sep 2022) $
#$Revision: 278247 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/03/2000382.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_2000382
loop_
_publ_author_name
'Deshayes, L.'
'Keller, N.'
'Lance, M.'
'Nierlich, M.'
'Vigner, D.'
_publ_section_title
;
 Structure of pentakis(dimethyl sulfoxide)dioxouranium(VI)
 bis(tetrafluoroborate)
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2209
_journal_page_last               2211
_journal_paper_doi               10.1107/S0108270192003536
_journal_volume                  48
_journal_year                    1992
_chemical_formula_moiety         'C10 H30 O7 S5 U1,2(B1 F4)'
_chemical_formula_sum            'C10 H30 B2 F8 O7 S5 U'
_chemical_formula_weight         834.28
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                72.64(2)
_cell_angle_beta                 64.20(2)
_cell_angle_gamma                62.74(2)
_cell_formula_units_Z            4
_cell_length_a                   11.455(3)
_cell_length_b                   12.401(4)
_cell_length_c                   12.549(3)
_cell_volume                     1415.7(8)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    11.73
_exptl_crystal_density_diffrn    3.914
_exptl_crystal_F_000             1600
_cod_data_source_file            du0328.cif
_cod_data_source_block           du0328a
_cod_original_cell_volume        1415(2)
_cod_original_formula_sum        'C10 H30 B2 F8 O7 S5 U1'
_cod_database_code               2000382
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
U .21479(5) .47438(4) .22685(4) 0
S1 .2265(4) .7413(3) .0124(3) 0
S2 .2642(3) .4338(3) -.0591(3) 0
S3 .2719(3) .1762(3) .2223(3) 0
S4 .2931(3) .2917(3) .4902(3) 0
S5 .1752(5) .6366(4) .4416(4) 0
F1 .2189(9) .9110(10) .7536(8) 0
F2 .1280(10) .7887(9) .7490(10) 0
F3 .1680(10) .9240(10) .5957(8) 0
F4 -.0010(10) .0190(10) .2350(10) 0
F5 .4858(9) .8266(9) .1770(8) 0
F6 .3200(10) .1740(10) .8250(10) 0
F7 .4330(10) .2810(10) .6733(9) 0
F8 .4790(10) .9183(9) .3132(9) 0
O1 .2424(9) .6622(7) .1296(7) 0
O2 .1818(8) .5182(7) .0400(6) 0
O3 .1752(8) .3107(6) .2084(7) 0
O4 .2200(8) .3271(7) .4010(7) 0
O5 .2657(8) .5461(7) .3505(7) 0
O11 .0316(8) .5541(8) .2944(8) 0
O12 .3979(7) .3939(7) .1574(7) 0
C1 .2830(10) .8610(10) .0010(10) 3
C2 .039(2) .8290(10) .0500(10) 3
C3 .397(2) .4900(10) -.166(2) 3
C4 .1490(10) .489(2) -.1440(10) 3
C5 .279(2) .1120(10) .1070(10) 3
C6 .1620(10) .1070(10) .3470(10) 3
C7 .473(2) .201(2) .411(2) 3
C8 .240(2) .1730(10) .5920(10) 3
C9 .189(2) .7760(10) .3770(10) 3
C10 .284(2) .594(2) .528(2) 3
B1 .133(2) .9000(10) .7130(10) 0
B2 .450(2) .176(2) .750(2) 0
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
U O1 2.379(5)
U O2 2.401(5)
U O3 2.365(5)
U O4 2.397(5)
U O5 2.372(5)
U O11 1.775(5)
U O12 1.779(5)
S1 O1 1.538(5)
S2 O2 1.543(5)
S3 O3 1.531(5)
S4 O4 1.528(5)
S5 O5 1.520(5)
F1 F2 2.220(10)
F1 F3 2.244(9)
F1 F4 2.186(9)
F2 F3 2.180(10)
F2 F4 2.170(10)
F3 F4 2.190(10)
F5 F6 2.210(10)
F5 F7 2.254(9)
F5 F8 2.276(9)
F6 F7 2.240(10)
F6 F8 2.220(10)
F7 F8 2.190(10)
S1 C1 1.814(9)
S1 C2 1.814(9)
S2 C3 1.796(9)
S2 C4 1.813(9)
S3 C5 1.799(9)
S3 C6 1.798(8)
S4 C7 1.807(9)
S4 C8 1.789(8)
S5 C9 1.724(9)
S5 C10 1.790(10)
F1 B1 1.360(10)
F2 B1 1.340(10)
F3 B1 1.320(10)
F4 B1 1.370(10)
F5 B2 1.390(10)
F6 B2 1.390(10)
F7 B2 1.360(10)
F8 B2 1.33(2)
