#------------------------------------------------------------------------------
#$Date: 2019-04-05 13:00:31 +0300 (Fri, 05 Apr 2019) $
#$Revision: 214503 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/10/06/4100645.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_4100645
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 N2 O6 U , Cs1+ , Cl1- , (C2 H3 N)2'
_chemical_formula_sum            'C38 H32 Cl Cs N4 O6 U'
_chemical_formula_weight         1047.07
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                108.135(2)
_cell_angle_beta                 97.069(1)
_cell_angle_gamma                108.179(2)
_cell_formula_units_Z            2
_cell_length_a                   12.0338(3)
_cell_length_b                   12.3620(3)
_cell_length_c                   14.5835(5)
_cell_measurement_temperature    173(2)
_cell_volume                     1899.66(9)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.831
_cod_depositor_comments
;
 Added full bibliography and corrected the author names.
 
 Antanas Vaitkus,
 2019-04-05
;
_cod_database_code               4100645
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
C1 C 0.9658(8) 0.2935(8) 1.4171(7) 0.023(2) Uani 1 1 d . . .
C2 C 1.0635(9) 0.3875(9) 1.4134(7) 0.026(2) Uani 1 1 d . . .
C3 C 1.1606(9) 0.4540(10) 1.4953(8) 0.035(3) Uani 1 1 d . . .
H3 H 1.2283 0.5171 1.4926 0.041 Uiso 1 1 calc R . .
C4 C 1.1587(10) 0.4280(10) 1.5820(8) 0.040(3) Uani 1 1 d . . .
H4 H 1.2234 0.4762 1.6395 0.048 Uiso 1 1 calc R . .
C5 C 1.0628(10) 0.3323(11) 1.5842(8) 0.043(3) Uani 1 1 d . . .
H5 H 1.0638 0.3133 1.6425 0.052 Uiso 1 1 calc R . .
C6 C 0.9654(9) 0.2638(9) 1.5026(7) 0.028(2) Uani 1 1 d . . .
H6 H 0.8997 0.1982 1.5045 0.034 Uiso 1 1 calc R . .
C8 C 0.7599(9) 0.1923(9) 1.3392(7) 0.028(2) Uani 1 1 d . . .
H8 H 0.7493 0.2228 1.4045 0.033 Uiso 1 1 calc R . .
C9 C 0.6532(9) 0.1136(8) 1.2624(7) 0.025(2) Uani 1 1 d . . .
C10 C 0.6598(8) 0.0386(8) 1.1683(7) 0.023(2) Uani 1 1 d . . .
C11 C 0.5521(9) -0.0514(9) 1.1020(8) 0.030(2) Uani 1 1 d . . .
C12 C 0.4413(9) -0.0542(10) 1.1198(8) 0.034(3) Uani 1 1 d . . .
H12 H 0.3692 -0.1091 1.0708 0.041 Uiso 1 1 calc R . .
C13 C 0.4361(10) 0.0252(10) 1.2114(9) 0.044(3) Uani 1 1 d . . .
H13 H 0.3602 0.0232 1.2244 0.053 Uiso 1 1 calc R . .
C14 C 0.5381(10) 0.1032(10) 1.2799(9) 0.035(3) Uani 1 1 d . . .
H14 H 0.5328 0.1532 1.3423 0.042 Uiso 1 1 calc R . .
C16 C 0.4585(10) -0.2345(10) 0.9551(9) 0.044(3) Uani 1 1 d . . .
H16A H 0.4101 -0.2079 0.9131 0.053 Uiso 1 1 calc R . .
H16B H 0.4081 -0.2696 0.9953 0.053 Uiso 1 1 calc R . .
C17 C 0.4994(9) -0.3284(9) 0.8912(8) 0.031(2) Uani 1 1 d . . .
C18 C 0.4945(12) -0.3471(12) 0.7934(10) 0.062(4) Uani 1 1 d . . .
H18 H 0.4618 -0.3024 0.7629 0.075 Uiso 1 1 calc R . .
C19 C 0.5389(17) -0.4344(17) 0.7371(12) 0.092(6) Uani 1 1 d . . .
H19 H 0.5367 -0.4492 0.6689 0.111 Uiso 1 1 calc R . .
C21 C 0.5874(12) -0.4790(12) 0.8790(15) 0.071(5) Uani 1 1 d . . .
H21 H 0.6194 -0.5243 0.9092 0.085 Uiso 1 1 calc R . .
C22 C 0.5445(10) -0.3963(10) 0.9334(10) 0.047(3) Uani 1 1 d . . .
H22 H 0.5458 -0.3854 1.0010 0.057 Uiso 1 1 calc R . .
C24 C 1.1121(8) 0.5139(8) 1.3220(7) 0.025(2) Uani 1 1 d . . .
H24 H 1.1462 0.5784 1.3855 0.029 Uiso 1 1 calc R . .
C25 C 1.1259(8) 0.5470(8) 1.2364(7) 0.022(2) Uani 1 1 d . . .
C26 C 1.1120(8) 0.4578(8) 1.1434(7) 0.019(2) Uani 1 1 d . . .
C27 C 1.1392(8) 0.4959(8) 1.0641(7) 0.021(2) Uani 1 1 d . . .
C28 C 1.1661(8) 0.6172(9) 1.0761(7) 0.027(2) Uani 1 1 d . . .
H28 H 1.1772 0.6417 1.0212 0.032 Uiso 1 1 calc R . .
C29 C 1.1771(9) 0.7049(9) 1.1689(7) 0.027(2) Uani 1 1 d . . .
H29 H 1.1957 0.7883 1.1767 0.032 Uiso 1 1 calc R . .
C30 C 1.1609(8) 0.6694(8) 1.2486(7) 0.027(2) Uani 1 1 d . . .
H30 H 1.1738 0.7294 1.3124 0.032 Uiso 1 1 calc R . .
C32 C 1.1585(9) 0.4316(9) 0.8955(7) 0.028(2) Uani 1 1 d . . .
H32A H 1.2336 0.5048 0.9155 0.034 Uiso 1 1 calc R . .
H32B H 1.0917 0.4496 0.8648 0.034 Uiso 1 1 calc R . .
C33 C 1.1721(9) 0.3248(8) 0.8231(7) 0.023(2) Uani 1 1 d . . .
C34 C 1.2687(9) 0.3377(10) 0.7815(8) 0.033(3) Uani 1 1 d . . .
H34 H 1.3297 0.4166 0.8002 0.040 Uiso 1 1 calc R . .
C35 C 1.2789(10) 0.2394(11) 0.7138(9) 0.046(3) Uani 1 1 d . . .
H35 H 1.3455 0.2520 0.6842 0.056 Uiso 1 1 calc R . .
C36 C 1.1957(12) 0.1218(11) 0.6863(10) 0.052(3) Uani 1 1 d . . .
H36 H 1.2054 0.0536 0.6404 0.063 Uiso 1 1 calc R . .
C37 C 1.0971(11) 0.1070(10) 0.7286(8) 0.042(3) Uani 1 1 d . . .
H37 H 1.0385 0.0273 0.7120 0.051 Uiso 1 1 calc R . .
C38 C 1.0840(10) 0.2069(9) 0.7941(8) 0.035(3) Uani 1 1 d . . .
H38 H 1.0145 0.1960 0.8201 0.041 Uiso 1 1 calc R . .
N7 N 0.8701(7) 0.2269(7) 1.3295(5) 0.0220(18) Uani 1 1 d . . .
O1 O 1.0187(5) 0.1332(6) 1.1811(4) 0.0235(15) Uani 1 1 d . . .
O2 O 0.8346(6) 0.3014(6) 1.1529(5) 0.0274(16) Uani 1 1 d . . .
O10 O 0.7628(6) 0.0459(6) 1.1447(5) 0.0250(15) Uani 1 1 d . . .
O15 O 0.5648(6) -0.1318(6) 1.0193(5) 0.0300(16) Uani 1 1 d . . .
N23 N 1.0573(7) 0.4040(7) 1.3208(5) 0.0212(17) Uani 1 1 d . . .
O26 O 1.0824(5) 0.3408(5) 1.1294(5) 0.0238(15) Uani 1 1 d . . .
O31 O 1.1337(6) 0.4040(6) 0.9802(5) 0.0260(15) Uani 1 1 d . . .
Cl1 Cl 0.8729(2) 0.1042(2) 0.96103(17) 0.0276(5) Uani 1 1 d . . .
Cs1 Cs 0.81861(6) -0.16122(5) 0.99376(5) 0.03090(18) Uani 1 1 d . . .
U1 U 0.92525(3) 0.21590(3) 1.16445(3) 0.02064(12) Uani 1 1 d . . .
C20 C 0.5847(15) -0.4959(15) 0.7850(18) 0.091(6) Uani 1 1 d . . .
H20 H 0.6157 -0.5533 0.7489 0.109 Uiso 1 1 calc R . .
N100 N 1.2511(11) -0.0101(12) 0.4375(9) 0.071(3) Uani 1 1 d . . .
C104 C 1.4429(12) 0.7822(14) 1.4228(10) 0.059(4) Uani 1 1 d . . .
C101 C 1.2436(12) 0.0687(14) 0.4150(10) 0.060(4) Uani 1 1 d . . .
C102 C 1.2307(15) 0.1655(15) 0.3852(13) 0.090(5) Uani 1 1 d . . .
H10A H 1.1941 0.1325 0.3135 0.135 Uiso 1 1 calc R . .
H10B H 1.3102 0.2297 0.4000 0.135 Uiso 1 1 calc R . .
H10C H 1.1790 0.2002 0.4216 0.135 Uiso 1 1 calc R . .
C105 C 1.4716(12) 0.8680(13) 1.3730(10) 0.065(4) Uani 1 1 d . . .
H10D H 1.4174 0.9134 1.3807 0.097 Uiso 1 1 calc R . .
H10E H 1.4615 0.8233 1.3022 0.097 Uiso 1 1 calc R . .
H10F H 1.5552 0.9255 1.4024 0.097 Uiso 1 1 calc R . .
N103 N 1.4220(13) 0.7169(13) 1.4626(9) 0.086(4) Uani 1 1 d . . .
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
C1 C2 1.392(13) . ?
C1 C6 1.406(12) . ?
C1 N7 1.423(12) . ?
C2 C3 1.383(14) . ?
C2 N23 1.425(11) . ?
C3 C4 1.400(14) . ?
C4 C5 1.383(15) . ?
C5 C6 1.384(14) . ?
C8 N7 1.301(12) . ?
C8 C9 1.428(14) . ?
C9 C14 1.413(13) . ?
C9 C10 1.425(13) . ?
C10 O10 1.310(11) . ?
C10 C11 1.405(14) . ?
C11 O15 1.364(12) . ?
C11 C12 1.381(14) . ?
C12 C13 1.412(15) . ?
C13 C14 1.340(15) . ?
C16 O15 1.441(12) . ?
C16 C17 1.503(15) . ?
C17 C18 1.362(16) . ?
C17 C22 1.379(14) . ?
C17 Cs1 3.601(10) . ?
C18 C19 1.43(2) . ?
C19 C20 1.37(2) . ?
C21 C20 1.32(2) . ?
C21 C22 1.366(19) . ?
C21 Cs1 3.730(13) . ?
C22 Cs1 3.437(11) . ?
C24 N23 1.305(11) . ?
C24 C25 1.443(12) . ?
C25 C30 1.383(12) . ?
C25 C26 1.408(13) . ?
C26 O26 1.318(10) . ?
C26 C27 1.415(12) . ?
C27 O31 1.364(11) . ?
C27 C28 1.380(13) . ?
C28 C29 1.407(14) . ?
C29 C30 1.379(13) . ?
C32 O31 1.422(10) . ?
C32 C33 1.481(13) . ?
C33 C34 1.365(13) . ?
C33 C38 1.403(14) . ?
C33 Cs1 3.830(8) 2_757 ?
C34 C35 1.357(15) . ?
C35 C36 1.381(16) . ?
C36 C37 1.390(16) . ?
C37 C38 1.373(15) . ?
C37 Cs1 3.841(11) 2_757 ?
C38 Cs1 3.446(10) 2_757 ?
N7 U1 2.549(7) . ?
O1 U1 1.781(6) . ?
O1 Cs1 3.437(6) 2_757 ?
O1 Cs1 3.637(6) . ?
O2 U1 1.766(6) . ?
O10 U1 2.289(6) . ?
O10 Cs1 3.128(6) . ?
O15 Cs1 3.238(6) . ?
N23 U1 2.575(7) . ?
O26 U1 2.265(6) . ?
O26 Cs1 3.045(6) 2_757 ?
O31 Cs1 3.348(6) 2_757 ?
Cl1 U1 2.748(2) . ?
Cl1 Cs1 3.337(2) . ?
Cl1 Cs1 3.491(2) 2_757 ?
Cs1 O26 3.045(6) 2_757 ?
Cs1 O31 3.348(6) 2_757 ?
Cs1 O1 3.437(6) 2_757 ?
Cs1 C38 3.446(10) 2_757 ?
Cs1 Cl1 3.491(2) 2_757 ?
U1 Cs1 4.1666(7) 2_757 ?
N100 C101 1.145(16) . ?
C104 N103 1.118(17) . ?
C104 C105 1.44(2) . ?
C101 C102 1.438(19) . ?
