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#$Date: 2019-04-05 13:00:31 +0300 (Fri, 05 Apr 2019) $
#$Revision: 214503 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/10/06/4100642.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_4100642
loop_
_publ_author_name
'Cametti, Massimo'
'Nissinen, Maija'
'Dalla Cort, Antonella'
'Mandolini, Luigi'
'Rissanen, Kari'
_publ_section_title
;
 Recognition of Alkali Metal Halide Contact Ion Pairs by Uranyl--Salophen
 Receptors Bearing Aromatic Sidearms. The Role of Cation--π Interactions
;
_journal_coden_ASTM              JACSAT
_journal_issue                   11
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3831
_journal_page_last               3837
_journal_paper_doi               10.1021/ja042807n
_journal_volume                  127
_journal_year                    2005
_chemical_formula_moiety         'C34 H26 O6 N2 U , C2 H3 N'
_chemical_formula_sum            'C36 H29 N3 O6 U'
_chemical_formula_weight         837.65
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2c 2n'
_symmetry_space_group_name_H-M   'P n a m'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.6034(1)
_cell_length_b                   13.3230(2)
_cell_length_c                   23.3439(3)
_cell_measurement_temperature    173(2)
_cell_volume                     2986.76(7)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.863
_cod_depositor_comments
;
 Added full bibliography and corrected the author names.
 
 Antanas Vaitkus,
 2019-04-05
;
_cod_database_code               4100642
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, y, -z-1/2'
'-x-1/2, y-1/2, z-1/2'
'x-1/2, -y-1/2, z'
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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.117515(13) 0.484445(10) 0.2500 0.01551(6) Uani 1 2 d S . .
O10 O 0.06875(19) 0.49890(13) 0.34461(8) 0.0217(4) Uani 1 1 d . . .
O15 O -0.1470(2) 0.50590(14) 0.41684(8) 0.0256(4) Uani 1 1 d . . .
N50 N -0.1076(4) 0.5876(3) 0.2500 0.0310(8) Uani 1 2 d S . .
C17 C -0.3705(3) 0.5767(2) 0.42924(12) 0.0244(6) Uani 1 1 d . . .
O2 O 0.2162(3) 0.59742(19) 0.2500 0.0226(6) Uani 1 2 d S . .
C21 C -0.5987(3) 0.6005(3) 0.38921(15) 0.0390(8) Uani 1 1 d . . .
H21 H -0.6902 0.5761 0.3824 0.047 Uiso 1 1 calc R . .
C16 C -0.2624(3) 0.5101(2) 0.45616(13) 0.0242(6) Uani 1 1 d . . .
H16A H -0.2321 0.5381 0.4934 0.029 Uiso 1 1 calc R . .
H16B H -0.3007 0.4421 0.4627 0.029 Uiso 1 1 calc R . .
C22 C -0.5049(3) 0.5425(2) 0.41879(14) 0.0313(7) Uani 1 1 d . . .
H22 H -0.5322 0.4782 0.4323 0.038 Uiso 1 1 calc R . .
C20 C -0.5609(3) 0.6935(3) 0.36950(14) 0.0377(8) Uani 1 1 d . . .
H20 H -0.6243 0.7316 0.3470 0.045 Uiso 1 1 calc R . .
C13 C 0.0519(3) 0.2932(2) 0.47738(12) 0.0249(6) Uani 1 1 d . . .
H13 H 0.0471 0.2459 0.5078 0.030 Uiso 1 1 calc R . .
C11 C -0.0470(3) 0.4347(2) 0.42695(12) 0.0197(6) Uani 1 1 d . . .
C10 C 0.0625(3) 0.43149(19) 0.38574(11) 0.0175(6) Uani 1 1 d . . .
C12 C -0.0491(3) 0.3681(2) 0.47233(12) 0.0225(6) Uani 1 1 d . . .
H12 H -0.1202 0.3734 0.5005 0.027 Uiso 1 1 calc R . .
C19 C -0.4305(3) 0.7322(3) 0.38226(14) 0.0364(8) Uani 1 1 d . . .
H19 H -0.4056 0.7980 0.3705 0.044 Uiso 1 1 calc R . .
C18 C -0.3369(3) 0.6732(2) 0.41253(13) 0.0298(7) Uani 1 1 d . . .
H18 H -0.2479 0.6996 0.4219 0.036 Uiso 1 1 calc R . .
O3 O 0.0233(3) 0.37037(19) 0.2500 0.0228(6) Uani 1 2 d S . .
C9 C 0.1657(3) 0.35656(19) 0.39248(12) 0.0184(6) Uani 1 1 d . . .
C14 C 0.1577(3) 0.2882(2) 0.43834(12) 0.0231(6) Uani 1 1 d . . .
H14 H 0.2271 0.2378 0.4422 0.028 Uiso 1 1 calc R . .
C8 C 0.2853(3) 0.34802(19) 0.35540(12) 0.0187(6) Uani 1 1 d . . .
H8 H 0.3572 0.3041 0.3678 0.022 Uiso 1 1 calc R . .
C52 C -0.3705(4) 0.6270(4) 0.2500 0.0356(11) Uani 1 2 d S . .
H52A H -0.4088 0.6140 0.2118 0.053 Uiso 0.50 1 calc PR . .
H52B H -0.3857 0.6975 0.2602 0.053 Uiso 0.50 1 calc PR . .
H52C H -0.4172 0.5838 0.2780 0.053 Uiso 0.50 1 calc PR . .
C51 C -0.2231(4) 0.6057(3) 0.2500 0.0242(9) Uani 1 2 d S . .
N7 N 0.3054(2) 0.39321(15) 0.30738(9) 0.0167(5) Uani 1 1 d . . .
C6 C 0.4376(3) 0.38129(18) 0.27979(12) 0.0172(6) Uani 1 1 d . . .
C5 C 0.5629(3) 0.37204(19) 0.30946(12) 0.0204(6) Uani 1 1 d . . .
H5 H 0.5634 0.3718 0.3502 0.025 Uiso 1 1 calc R . .
C4 C 0.6866(3) 0.3632(2) 0.27951(12) 0.0222(6) Uani 1 1 d . . .
H4 H 0.7720 0.3571 0.2997 0.027 Uiso 1 1 calc R . .
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
U1 O3 1.769(3) . ?
U1 O2 1.779(2) . ?
U1 O10 2.2658(19) 6_556 ?
U1 O10 2.2658(19) . ?
U1 N7 2.555(2) 6_556 ?
U1 N7 2.555(2) . ?
U1 N50 2.562(3) . ?
O10 C10 1.316(3) . ?
O15 C11 1.370(3) . ?
O15 C16 1.440(3) . ?
N50 C51 1.135(5) . ?
C17 C18 1.381(4) . ?
C17 C22 1.390(4) . ?
C17 C16 1.503(4) . ?
C21 C20 1.371(5) . ?
C21 C22 1.373(5) . ?
C20 C19 1.387(5) . ?
C13 C14 1.366(4) . ?
C13 C12 1.398(4) . ?
C11 C12 1.382(4) . ?
C11 C10 1.426(4) . ?
C10 C9 1.415(4) . ?
C19 C18 1.388(4) . ?
C9 C14 1.408(4) . ?
C9 C8 1.443(4) . ?
C8 N7 1.287(3) . ?
C52 C51 1.444(6) . ?
N7 C6 1.432(3) . ?
C6 C6 1.391(5) 6_556 ?
C6 C5 1.394(4) . ?
C5 C4 1.383(4) . ?
C4 C4 1.378(6) 6_556 ?
