#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2012476.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_2012476
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2002
_journal_volume  58
_journal_page_first  m84
_journal_page_last  m86
_publ_section_title
;
First-  and second-sphere coordination of uranyl ion by
the chelating ligand bis[2-(2-hydroxyphenoxy)ethoxy]ethane
;
loop_
_publ_author_name
  "Thu\'ery, Pierre"
  'Nierlich, Martine'
  'Masci, Bernardo'
_chemical_formula_moiety  'O5 N U, H2 O, C18 H20 O6, C6 H16 N'
_chemical_formula_sum  'C24 H38 N2 O12 U'
_chemical_formula_weight  784.59
_symmetry_cell_setting  orthorhombic
_symmetry_space_group_name_H-M  'P m n 21'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, -y, z+1/2'
  'x+1/2, -y, z+1/2'
  '-x, y, z'
_cell_length_a  15.6688(10)
_cell_length_b  9.6025(5)
_cell_length_c  9.5303(7)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  1433.93(16)
_cell_formula_units_Z  2
_cell_measurement_temperature  100(2)
_exptl_crystal_density_diffrn  1.817
_diffrn_ambient_temperature  100(2)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
  U  .5000  .81788(4)  .83420(9)  .01875(13) Uani d S 1 . . U
  N1  .5000  .5491(13)  .6879(13)  .035(3) Uani d S 1 . . N
  O1  .6362(4)  .8565(7)  .8591(8)  .028(2) Uani d . 1 . . O
  O2  .6930(7) 1.0573(9) 1.0227(10)  .040(3) Uani d . 1 . . O
  O3  .5919(7) 1.2843(8) 1.0774(10)  .064(3) Uani d . 1 . . O
  O4  .5000  .7302(10)  .9987(10)  .026(2) Uani d S 1 . . O
  O5  .5000  .8994(11)  .6619(10)  .032(2) Uani d S 1 . . O
  O6  .5686(4)  .6085(8)  .7213(8)  .0372(17) Uani d . 1 . . O
  O7  .5000  .4338(14)  .6098(19)  .065(4) Uani d S 1 . . O
  O8  .5000 1.0467(12)  .9543(11)  .051(3) Uani d S 1 . . O
  C1  .6964(6)  .8250(12)  .9520(10)  .030(2) Uani d . 1 . . C
  C2  .7302(7)  .6932(14)  .9637(12)  .042(3) Uani d . 1 . . C
  H2  .7100  .6244  .9036  .051 Uiso calc R 1 . . H
  C3  .7941(9)  .6565(17) 1.0622(16)  .058(4) Uani d . 1 . . C
  H3  .8157  .5664 1.0679  .069 Uiso calc R 1 . . H
  C4  .8229(7)  .7622(16) 1.1497(13)  .043(3) Uani d . 1 . . C
  H4  .8641  .7418 1.2168  .052 Uiso calc R 1 . . H
  C5  .7922(9)  .8965(14) 1.1402(13)  .034(3) Uani d . 1 . . C
  H5  .8138  .9662 1.1979  .041 Uiso calc R 1 . . H
  C6  .7284(6)  .9264(11) 1.0427(10)  .031(2) Uani d . 1 . . C
  C7  .7207(12) 1.1653(13) 1.1141(16)  .067(4) Uani d . 1 . . C
  H7A  .7824 1.1723 1.1130  .081 Uiso calc R 1 . . H
  H7B  .7024 1.1465 1.2095  .081 Uiso calc R 1 . . H
  C8  .6821(9) 1.2947(17) 1.063(2)  .067(5) Uani d . 1 . . C
  H8A  .7033 1.3733 1.1163  .080 Uiso calc R 1 . . H
  H8B  .6969 1.3089  .9649  .080 Uiso calc R 1 . . H
  C9  .5484(3) 1.4065(14) 1.035(2)  .090(6) Uani d . 1 . . C
  H9A  .5671 1.4289  .9407  .108 Uiso calc R 1 . . H
  H9B  .5671 1.4818 1.0955  .108 Uiso calc R 1 . . H
  N2  .5000  .938(2)  .326(6)  .111(12) Uani d S 1 . . N
  C10  .4200(3)  .8625(16)  .320(3)  .047(5) Uani d . 1 . . C
  H10A  .4036  .8659  .2217  .063 Uiso calc R 1 . . H
  H10B  .3795  .9213  .3688  .063 Uiso calc R 1 . . H
  C11  .3992(10)  .7194(14)  .3652(16)  .077(5) Uani d . 1 . . C
  H11A  .3402  .7002  .3465  .115 Uiso calc R 1 . . H
  H11B  .4097  .7114  .4642  .115 Uiso calc R 1 . . H
  H11C  .4342  .6538  .3156  .115 Uiso calc R 1 . . H
  C12  .5000 1.0862(16)  .294(3)  .052(4) Uani d S 1 . . C
  H12A  .4505 1.1078  .2389  .063 Uiso d R 1 . . H
  C13  .5000 1.1752(19)  .4247(19)  .068(3) Uani d S 1 . . C
  H13A  .5000 1.2718  .3987  .102 Uiso d SR 1 . . H
  H13B  .4500 1.1551  .4792  .102 Uiso d R 1 . . H
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
  U  .01938(19)  .01855(19)  .01833(19)  .000  .000  .0008(5)
  N1  .039(7)  .028(6)  .038(7)  .000  .000  -.016(6)
  O1  .020(3)  .045(3)  .020(6)  -.010(2)  .001(3)  -.003(3)
  O2  .054(5)  .024(4)  .041(4)  -.013(4)  -.019(4)  .003(4)
  O3  .113(7)  .025(4)  .055(5)  .004(4)  .012(5)  .004(3)
  O4  .025(5)  .024(5)  .028(5)  .000  .000  .001(4)
  O5  .038(6)  .038(6)  .022(5)  .000  .000  .004(4)
  O6  .027(4)  .040(4)  .044(4)  .008(3)  -.007(3)  -.017(4)
  O7  .025(6)  .044(8)  .127(13)  .000  .000  -.005(8)
  O8  .086(9)  .032(6)  .033(6)  .000  .000  -.010(5)
  C1  .023(5)  .050(6)  .018(4)  -.008(5)  .005(4)  -.002(5)
  C2  .021(5)  .070(8)  .037(6)  .000(6)  .004(4)  -.025(6)
  C3  .040(7)  .069(10)  .063(9)  .019(7)  -.014(6)  -.032(8)
  C4  .022(5)  .075(10)  .033(6)  .011(6)  -.002(5)  -.020(6)
  C5  .036(6)  .041(8)  .026(6)  -.019(6)  -.009(5)  -.007(6)
  C6  .025(5)  .040(6)  .027(5)  -.018(5)  .004(4)  -.005(4)
  C7  .080(7)  .055(6)  .067(7)  -.023(6)  -.026(6)  .005(6)
  C8  .087(9)  .046(7)  .067(8)  -.011(6)  -.030(7)  .003(6)
  C9  .096(9)  .074(8)  .100(9)  -.016(7)  -.028(7)  .010(7)
  N2  .124(14)  .101(14)  .108(14)  .000  .000  -.005(8)
  C10  .046(6)  .054(7)  .041(7)  .028(5)  .001(5)  .000(5)
  C11  .058(6)  .098(7)  .074(9)  .012(6)  -.015(6)  -.039(6)
  C12  .058(7)  .051(7)  .046(7)  .000  .000  .002(6)
  C13  .076(7)  .064(6)  .063(6)  .000  .000  .004(5)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  U O1 . 2.180(6) yes
  U O4 . 1.779(9) yes
  U O5 . 1.819(9) yes
  U O6 . 2.521(7) yes
  U O8 . 2.478(11) yes
  U O1 4_655 2.180(6) ?
  U O6 4_655 2.521(7) ?
  N1 O6 . 1.257(9) ?
  N1 O6 4_655 1.257(9) ?
  N1 O7 . 1.335(18) ?
  O1 C1 . 1.328(13) ?
  O2 C6 . 1.387(14) ?
  O2 C7 . 1.422(9) ?
  O8 O2 . 3.095(11) ?
  O3 C9 . 1.415(9) ?
  O3 C8 . 1.423(10) ?
  O8 O3 . 2.942(14) ?
  N2 O5 . 3.22(6) ?
  C1 C2 . 1.376(16) ?
  C1 C6 . 1.395(14) ?
  C2 C3 . 1.417(18) ?
  C2 H2 .  .9300 ?
  C3 C4 . 1.389(19) ?
  C3 H3 .  .9300 ?
  C4 C5 . 1.38(2) ?
  C4 H4 .  .9300 ?
  C5 C6 . 1.395(17) ?
  C5 H5 .  .9300 ?
  C7 C8 . 1.47(2) ?
  C7 H7A .  .9700 ?
  C7 H7B .  .9700 ?
  C8 H8A .  .9700 ?
  C8 H8B .  .9700 ?
  C9 C9 4_655 1.516(10) ?
  C9 H9A .  .9700 ?
  C9 H9B .  .9700 ?
  N2 C10 . 1.448(9) ?
  N2 C10 4_655 1.448(9) ?
  N2 C12 . 1.46(3) ?
  C10 C11 . 1.478(10) ?
  C10 H10A .  .9700 ?
  C10 H10B .  .9700 ?
  C11 H11A .  .9600 ?
  C11 H11B .  .9600 ?
  C11 H11C .  .9600 ?
  C12 C13 . 1.51(3) ?
  C12 H12A .  .9600 ?
  C13 H13A .  .9600 ?
  C13 H13B .  .9600 ?
_cod_database_code 2012476