
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated directly or indirectly from an entry in the 
# Cambridge Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting from 
# the CCDC's data processing and validation procedures. Files generated from 
# CSD entries are Copyright 2015 Cambridge Crystallographic Data Centre. They 
# may be used in bona fide research applications only, and may not be copied or 
# further disseminated in any form, whether machine-readable or not, except for 
# the purposes of generating routine backup copies on your local computer 
# system.
# 
# Files arising from any other source may also contain material that is the 
# copyright of third parties, including the originator, and you should check 
# with the originator concerning the permitted uses of the information 
# contained in this CIF.
#
# For further information on the CCDC and the free tools enCIFer and Mercury
# for validating and visualising CIF files, please visit www.ccdc.cam.ac.uk
#
#######################################################################

data_WIFTUA
_audit_creation_date             1995-04-20
_database_code_NBS               643896
_chemical_formula_moiety         'C12 H24 O8 U1 2+,2(C1 F3 O3 S1 1-)'
_chemical_name_systematic        
'(18-Crown-6)-dioxo-uranium bis(trifluoromethanesulfonate)'
_journal_coden_Cambridge         580
_journal_volume                  13
_journal_year                    1994
_journal_page_first              1725
_journal_name_full               Polyhedron
loop_
_publ_author_name
L.Deshayes
N.Keller
M.Lance
A.Navaza
M.Nierlich
J.Vigner
_chemical_absolute_configuration unk
_diffrn_special_details          'Crystals are of poor diffraction quality'
_diffrn_ambient_temperature      295
_exptl_crystal_density_meas      2.129
_exptl_crystal_density_diffrn    2.129
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt           0.079
_refine_ls_wR_factor_gt          0.079
_diffrn_radiation_probe          x-ray
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a                   10.789(4)
_cell_length_b                   12.117(3)
_cell_length_c                   12.789(4)
_cell_angle_alpha                117.94(5)
_cell_angle_beta                 103.07(4)
_cell_angle_gamma                105.35(5)
_cell_volume                     1298.45
_exptl_crystal_colour            yellow
_cell_formula_units_Z            2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
U1 U 0.0332(3) 0.0179(2) 0.2497(2)
O1 O 0.121(4) 0.048(3) 0.389(3)
O2 O -0.054(3) -0.010(3) 0.110(3)
O3 O 0.128(4) 0.277(4) 0.366(4)
O4 O 0.276(4) 0.148(3) 0.284(3)
O5 O 0.145(4) -0.117(3) 0.117(3)
O6 O -0.059(5) -0.233(4) 0.137(4)
O7 O -0.183(4) -0.105(3) 0.258(3)
O8 O -0.112(4) 0.147(3) 0.331(3)
C1 C 0.040(8) 0.340(6) 0.419(6)
C2 C -0.094(9) 0.265(7) 0.332(7)
C3 C -0.256(7) 0.060 0.284(5)
C4 C -0.261(7) -0.042(6) 0.321(6)
C5 C -0.168(8) -0.213(6) 0.286(6)
C6 C -0.154(8) -0.317(6) 0.174(6)
C7 C -0.018(7) -0.325(5) 0.043(5)
C8 C 0.041(7) -0.256(6) -0.003(6)
C9 C 0.283(8) -0.052(6) 0.115(6)
C10 C 0.365(7) 0.071(6) 0.242(6)
C11 C 0.368(9) 0.297(7) 0.368(7)
C12 C 0.287(8) 0.366(6) 0.399(7)

#END


