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#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/36/4343697.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_4343697
loop_
_publ_author_name
'Zalkin, A.'
'Ruben, H.'
'Templeton, D.H.'
_publ_section_title
;
 Structure of pentakis(urea)dioxouranium(VI) nitrate, U O2 (O C (N H2)2)5
 (N O3)2
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              519
_journal_page_last               521
_journal_volume                  18
_journal_year                    1979
_chemical_formula_sum            'C5 H20 N12 O13 U'
_chemical_name_systematic        'U O2 (O C (N H2)2)5 (N O3)2'
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 106.31
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.944
_cell_length_b                   8.952
_cell_length_c                   15.394
_cell_volume                     2108.773
_citation_journal_id_ASTM        INOCAJ
_cod_data_source_file            Zalkin_INOCAJ_1979_547.cif
_cod_data_source_block           C5H20N12O13U1
_cod_original_sg_symbol_Hall     '-P 2ybc (x-z,y,z)'
_cod_original_formula_sum        'C5 H20 N12 O13 U1'
_cod_database_code               4343697
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+1/2,y+1/2,-z+1/2
-x,-y,-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_occupancy
_atom_site_U_iso_or_equiv
O9 O-2 0.7213 0.1643 0.4926 1 0.0
C3 C+4 0.0671 0.184 0.1312 1 0.0
U1 U+6 0.10526 0.23262 0.35415 1 0.0
N2 N-3 0.3484 0.3197 0.593 1 0.0
N4 N-3 0.308 0.2755 0.2204 1 0.0
O11 O-2 0.0014 0.2446 0.7611 1 0.0
N6 N-3 0.0677 0.322 0.1021 1 0.0
O6 O-2 0.0933 0.0518 0.3944 1 0.0
N12 N+5 0.0592 0.1723 0.8174 1 0.0
N8 N-3 0.8867 0.175 0.418 1 0.0
N10 N-3 0.1122 0.1836 0.6007 1 0.0
N1 N-3 0.2544 0.5006 0.5172 1 0.0
N7 N-3 0.8104 0.306 0.2907 1 0.0
O8 O-2 0.6173 0.005 0.4578 1 0.0
C4 C+4 0.886 0.243 0.3415 1 0.0
N3 N-3 0.3676 0.1744 0.3638 1 0.0
O10 O-2 0.708 0.0237 0.3782 1 0.0
O4 O-2 -0.0473 0.2691 0.3158 1 0.0
O7 O-2 0.1176 0.4166 0.3192 1 0.0
O12 O-2 0.0511 0.1518 0.893 1 0.0
O5 O-2 0.0692 0.3429 0.4807 1 0.0
C2 C+4 0.2976 0.205 0.294 1 0.0
N11 N+5 0.6821 0.0652 0.4426 1 0.0
O1 O-2 0.2351 0.2567 0.4749 1 0.0
C1 C+4 0.2775 0.359 0.5269 1 0.0
O2 O-2 0.2221 0.1642 0.2981 1 0.0
N5 N-3 0.0893 0.078 0.0839 1 0.0
N9 N-3 0.025 0.3883 0.6045 1 0.0
O3 O-2 0.047 0.1537 0.2019 1 0.0
C5 C+4 0.0691 0.306 0.5612 1 0.0
O13 O-2 0.1235 0.1202 0.7956 1 0.0
