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#$Date: 2016-12-19 20:02:36 +0200 (Mon, 19 Dec 2016) $
#$Revision: 189250 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/12/8101279.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_8101279
loop_
_publ_author_name
'Saßmannshausen, Markus'
'Lutz, Heinz Dieter'
'Zazhogin, Alexandre'
_publ_section_title
;
Crystal structure of bis(dimethylsulfoxide) dinitrato dioxo uranium(VI), 
UO₂(NO₃)₂[(CH₃)₂SO]₂
;
_journal_issue                   3
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              427
_journal_page_last               428
_journal_volume                  215
_journal_year                    2000
_chemical_formula_structural     'U O2 (N O3)2 2(C H3)2 S O'
_chemical_formula_sum            'C4 H12 N2 O10 S2 U'
_chemical_formula_weight         550.31
_space_group_IT_number           15
_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                90.00
_cell_angle_beta                 117.78(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.781(8)
_cell_length_b                   5.974(3)
_cell_length_c                   15.361(8)
_cell_measurement_temperature    293(2)
_cell_volume                     1443.6(12)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    2.532
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               8101279
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
_atom_site_attached_hydrogens
U U 0.2500 0.2500 0.0000 0.0305(3) Uani 1 d S . 0
O1 O 0.1974(4) 0.0228(12) 0.0184(5) 0.043(2) Uani 1 d . . 0
O2 O 0.1114(4) 0.4438(12) -0.1072(5) 0.053(2) Uani 1 d . . 0
O3 O 0.1589(4) 0.4998(13) 0.0462(5) 0.052(2) Uani 1 d . . 0
O4 O 0.3090(4) 0.3415(14) 0.1681(5) 0.044(2) Uani 1 d . . 0
O5 O 0.0396(5) 0.6518(16) -0.0577(7) 0.064(2) Uani 1 d . . 0
S S 0.38378(15) 0.4983(5) 0.2294(2) 0.0398(6) Uani 1 d . . 0
N N 0.1009(5) 0.5385(13) -0.0406(7) 0.044(2) Uani 1 d . . 0
C1 C 0.4312(8) 0.3723(20) 0.3480(9) 0.066(4) Uani 1 d . . 3
C2 C 0.3345(9) 0.7311(16) 0.2544(11) 0.062(3) Uani 1 d . . 3
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
U O1 1.744(7) 7 no
U O1 1.744(7) . yes
U O4 2.355(7) 7 no
U O4 2.355(7) . yes
U O2 2.519(7) 7 no
U O2 2.519(7) . yes
U O3 2.536(7) 7 no
U O3 2.536(7) . yes
O2 N 1.257(11) . yes
O3 N 1.269(10) . yes
O4 S 1.538(7) . yes
O5 N 1.204(10) . yes
S C2 1.778(11) . yes
S C1 1.779(12) . yes
