#------------------------------------------------------------------------------
#$Date: 2019-04-05 13:00:31 +0300 (Fri, 05 Apr 2019) $
#$Revision: 214503 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/10/06/4100646.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_4100646
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)2 , K1+ , Cl1- , (C1 H4 O)2'
_chemical_formula_sum            'C70 H60 Cl K N4 O14 U2'
_chemical_formula_weight         1731.83
_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                93.2582(7)
_cell_angle_beta                 107.1423(7)
_cell_angle_gamma                100.843(1)
_cell_formula_units_Z            2
_cell_length_a                   14.3905(2)
_cell_length_b                   15.2086(3)
_cell_length_c                   15.5041(3)
_cell_measurement_temperature    173(2)
_cell_volume                     3161.7(1)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.819
_cod_depositor_comments
;
 Added full bibliography and corrected the author names.
 
 Antanas Vaitkus,
 2019-04-05
;
_cod_database_code               4100646
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 0.4962(5) 0.8581(5) 0.8276(5) 0.0256(17) Uani 1 1 d . . .
C1B C 0.2456(5) 0.0299(5) 0.7417(5) 0.0226(16) Uani 1 1 d . . .
C2 C 0.5865(5) 0.8468(5) 0.8170(4) 0.0234(16) Uani 1 1 d . . .
C2B C 0.3220(5) 0.1082(5) 0.7644(5) 0.0221(16) Uani 1 1 d . . .
C3 C 0.6662(6) 0.9196(5) 0.8360(5) 0.0303(18) Uani 1 1 d . . .
H3 H 0.7282 0.9120 0.8301 0.036 Uiso 1 1 calc R . .
C38 C 0.6532(6) 0.2893(6) 0.8939(6) 0.038(2) Uani 1 1 d . . .
H38 H 0.5909 0.3024 0.8622 0.046 Uiso 1 1 calc R . .
C3B C 0.3634(5) 0.1446(5) 0.8563(5) 0.0284(18) Uani 1 1 d . . .
H3B H 0.4150 0.1974 0.8725 0.034 Uiso 1 1 calc R . .
C4 C 0.6539(6) 1.0042(5) 0.8640(5) 0.038(2) Uani 1 1 d . . .
H4 H 0.7081 1.0546 0.8766 0.045 Uiso 1 1 calc R . .
C4B C 0.3317(6) 0.1061(6) 0.9229(5) 0.035(2) Uani 1 1 d . . .
H4B H 0.3604 0.1324 0.9845 0.042 Uiso 1 1 calc R . .
C5 C 0.5660(6) 1.0164(5) 0.8736(5) 0.038(2) Uani 1 1 d . . .
H5 H 0.5592 1.0748 0.8923 0.045 Uiso 1 1 calc R . .
C5B C 0.2568(6) 0.0282(6) 0.8999(5) 0.0334(19) Uani 1 1 d . . .
H5B H 0.2344 0.0012 0.9461 0.040 Uiso 1 1 calc R . .
C6 C 0.4860(6) 0.9430(5) 0.8559(5) 0.0335(19) Uani 1 1 d . . .
H6 H 0.4248 0.9510 0.8632 0.040 Uiso 1 1 calc R . .
C6B C 0.2140(5) -0.0109(5) 0.8092(5) 0.0300(18) Uani 1 1 d . . .
H6B H 0.1639 -0.0648 0.7940 0.036 Uiso 1 1 calc R . .
C8 C 0.3286(6) 0.7844(5) 0.7716(5) 0.0287(18) Uani 1 1 d . . .
H8 H 0.3186 0.8394 0.7481 0.034 Uiso 1 1 calc R . .
C8B C 0.1150(5) -0.0487(5) 0.6182(5) 0.0224(16) Uani 1 1 d . . .
H8B H 0.0778 -0.0509 0.6598 0.027 Uiso 1 1 calc R . .
C9 C 0.2416(5) 0.7170(5) 0.7610(5) 0.0270(18) Uani 1 1 d . . .
C9B C 0.0623(5) -0.0935(5) 0.5264(5) 0.0217(16) Uani 1 1 d . . .
C10 C 0.2453(5) 0.6428(5) 0.8114(5) 0.0278(18) Uani 1 1 d . . .
C10B C 0.1111(5) -0.1054(5) 0.4620(5) 0.0219(16) Uani 1 1 d . . .
C11 C 0.1519(5) 0.5891(5) 0.8109(5) 0.0301(18) Uani 1 1 d . . .
C11B C 0.0521(5) -0.1411(5) 0.3717(5) 0.0263(17) Uani 1 1 d . . .
C12 C 0.0627(6) 0.6049(6) 0.7592(5) 0.038(2) Uani 1 1 d . . .
H12 H 0.0020 0.5673 0.7592 0.046 Uiso 1 1 calc R . .
C12B C -0.0490(6) -0.1693(6) 0.3502(5) 0.039(2) Uani 1 1 d . . .
H12B H -0.0874 -0.1942 0.2898 0.046 Uiso 1 1 calc R . .
C13 C 0.0614(6) 0.6770(6) 0.7061(6) 0.042(2) Uani 1 1 d . . .
H13 H 0.0000 0.6871 0.6685 0.051 Uiso 1 1 calc R . .
C13B C -0.0958(5) -0.1620(5) 0.4156(6) 0.036(2) Uani 1 1 d . . .
H13B H -0.1657 -0.1834 0.4003 0.043 Uiso 1 1 calc R . .
C14 C 0.1490(6) 0.7320(6) 0.7092(5) 0.038(2) Uani 1 1 d . . .
H14 H 0.1475 0.7821 0.6753 0.046 Uiso 1 1 calc R . .
C14B C -0.0412(5) -0.1238(5) 0.5030(5) 0.0270(17) Uani 1 1 d . . .
H14B H -0.0738 -0.1181 0.5475 0.032 Uiso 1 1 calc R . .
C16 C 0.0738(6) 0.4572(7) 0.8638(7) 0.054(3) Uani 1 1 d . . .
H16A H 0.0422 0.4262 0.8011 0.065 Uiso 1 1 calc R . .
H16B H 0.0252 0.4870 0.8809 0.065 Uiso 1 1 calc R . .
C16B C 0.0623(7) -0.1328(6) 0.2198(5) 0.045(2) Uani 1 1 d . . .
H16C H -0.0055 -0.1714 0.1964 0.054 Uiso 1 1 calc R . .
H16D H 0.1020 -0.1518 0.1827 0.054 Uiso 1 1 calc R . .
C17 C 0.1039(5) 0.3910(6) 0.9277(6) 0.040(2) Uani 1 1 d . . .
C17B C 0.0557(5) -0.0362(5) 0.2086(5) 0.0321(19) Uani 1 1 d . . .
C18 C 0.0912(6) 0.3981(7) 1.0112(7) 0.051(2) Uani 1 1 d . . .
H18 H 0.0627 0.4453 1.0280 0.061 Uiso 1 1 calc R . .
C18B C 0.1038(5) 0.0349(6) 0.2779(5) 0.034(2) Uani 1 1 d . . .
H18B H 0.1433 0.0236 0.3353 0.041 Uiso 1 1 calc R . .
C19 C 0.1191(7) 0.3380(8) 1.0715(7) 0.057(3) Uani 1 1 d . . .
H19 H 0.1065 0.3418 1.1282 0.068 Uiso 1 1 calc R . .
C19B C 0.0938(7) 0.1219(6) 0.2628(7) 0.047(2) Uani 1 1 d . . .
H19B H 0.1260 0.1701 0.3103 0.056 Uiso 1 1 calc R . .
C20 C 0.1643(7) 0.2733(7) 1.0501(8) 0.061(3) Uani 1 1 d . . .
H20 H 0.1846 0.2323 1.0922 0.073 Uiso 1 1 calc R . .
C20B C 0.0374(8) 0.1392(8) 0.1797(8) 0.062(3) Uani 1 1 d . . .
H20B H 0.0299 0.1989 0.1704 0.074 Uiso 1 1 calc R . .
C21 C 0.1805(7) 0.2674(7) 0.9683(9) 0.066(3) Uani 1 1 d . . .
H21 H 0.2132 0.2224 0.9543 0.079 Uiso 1 1 calc R . .
C21B C -0.0074(7) 0.0711(8) 0.1110(8) 0.061(3) Uani 1 1 d . . .
H21B H -0.0438 0.0838 0.0530 0.073 Uiso 1 1 calc R . .
C22 C 0.1502(7) 0.3258(7) 0.9039(7) 0.056(3) Uani 1 1 d . . .
H22 H 0.1610 0.3208 0.8464 0.067 Uiso 1 1 calc R . .
C22B C -0.0006(6) -0.0152(6) 0.1247(5) 0.040(2) Uani 1 1 d . . .
H22B H -0.0347 -0.0623 0.0766 0.048 Uiso 1 1 calc R . .
C24 C 0.6400(5) 0.7444(5) 0.7350(5) 0.0246(17) Uani 1 1 d . . .
H24 H 0.6609 0.7946 0.7063 0.030 Uiso 1 1 calc R . .
C24B C 0.3904(5) 0.2271(5) 0.6979(4) 0.0214(16) Uani 1 1 d . . .
H24B H 0.3821 0.2650 0.7447 0.026 Uiso 1 1 calc R . .
C25 C 0.6659(5) 0.6610(5) 0.7125(5) 0.0248(17) Uani 1 1 d . . .
C25B C 0.4395(5) 0.2694(5) 0.6384(5) 0.0226(16) Uani 1 1 d . . .
C26 C 0.6615(5) 0.5902(5) 0.7663(5) 0.0248(17) Uani 1 1 d . . .
C26B C 0.4826(5) 0.2215(5) 0.5844(5) 0.0199(16) Uani 1 1 d . . .
C27 C 0.7060(5) 0.5167(5) 0.7491(5) 0.0245(17) Uani 1 1 d . . .
C27B C 0.5363(5) 0.2692(5) 0.5332(4) 0.0218(16) Uani 1 1 d . . .
C28 C 0.7457(5) 0.5145(5) 0.6789(5) 0.0312(18) Uani 1 1 d . . .
H28 H 0.7748 0.4655 0.6683 0.037 Uiso 1 1 calc R . .
C28B C 0.5426(5) 0.3605(5) 0.5300(5) 0.0244(17) Uani 1 1 d . . .
H28B H 0.5764 0.3915 0.4928 0.029 Uiso 1 1 calc R . .
C29 C 0.7442(6) 0.5832(6) 0.6228(6) 0.038(2) Uani 1 1 d . . .
H29 H 0.7691 0.5791 0.5727 0.045 Uiso 1 1 calc R . .
C29B C 0.4981(5) 0.4076(5) 0.5829(5) 0.0286(18) Uani 1 1 d . . .
H29B H 0.5020 0.4705 0.5811 0.034 Uiso 1 1 calc R . .
C30 C 0.7069(5) 0.6566(6) 0.6398(5) 0.0333(19) Uani 1 1 d . . .
H30 H 0.7083 0.7045 0.6030 0.040 Uiso 1 1 calc R . .
C30B C 0.4504(5) 0.3636(5) 0.6353(5) 0.0265(18) Uani 1 1 d . . .
H30B H 0.4230 0.3968 0.6717 0.032 Uiso 1 1 calc R . .
C32 C 0.7276(6) 0.3693(5) 0.7840(6) 0.039(2) Uani 1 1 d . . .
H32A H 0.7916 0.3799 0.7705 0.047 Uiso 1 1 calc R . .
H32B H 0.6744 0.3364 0.7293 0.047 Uiso 1 1 calc R . .
C32B C 0.6365(5) 0.2599(5) 0.4354(5) 0.0262(17) Uani 1 1 d . . .
H32C H 0.5977 0.2980 0.3961 0.031 Uiso 1 1 calc R . .
H32D H 0.6483 0.2132 0.3951 0.031 Uiso 1 1 calc R . .
C33 C 0.7338(5) 0.3161(5) 0.8629(5) 0.0322(19) Uani 1 1 d . . .
C33B C 0.7360(5) 0.3180(5) 0.4916(5) 0.0236(16) Uani 1 1 d . . .
C34 C 0.8227(6) 0.2933(6) 0.9075(6) 0.047(2) Uani 1 1 d . . .
H34 H 0.8782 0.3098 0.8861 0.056 Uiso 1 1 calc R . .
C34B C 0.7917(5) 0.2915(5) 0.5716(5) 0.0287(18) Uani 1 1 d . . .
H34B H 0.7652 0.2385 0.5935 0.034 Uiso 1 1 calc R . .
C35 C 0.8324(8) 0.2470(6) 0.9829(7) 0.056(3) Uani 1 1 d . . .
H35 H 0.8944 0.2328 1.0136 0.067 Uiso 1 1 calc R . .
C35B C 0.8858(6) 0.3420(6) 0.6194(6) 0.036(2) Uani 1 1 d . . .
H35B H 0.9231 0.3242 0.6746 0.043 Uiso 1 1 calc R . .
C36 C 0.7520(9) 0.2219(6) 1.0126(6) 0.059(3) Uani 1 1 d . . .
H36 H 0.7574 0.1888 1.0634 0.071 Uiso 1 1 calc R . .
C36B C 0.9251(6) 0.4187(6) 0.5864(6) 0.039(2) Uani 1 1 d . . .
H36B H 0.9902 0.4526 0.6181 0.046 Uiso 1 1 calc R . .
C37 C 0.6605(7) 0.2453(6) 0.9677(6) 0.049(2) Uani 1 1 d . . .
H37 H 0.6051 0.2301 0.9895 0.059 Uiso 1 1 calc R . .
C37B C 0.8703(6) 0.4450(6) 0.5088(6) 0.039(2) Uani 1 1 d . . .
H37B H 0.8967 0.4982 0.4872 0.047 Uiso 1 1 calc R . .
C38B C 0.7757(5) 0.3944(5) 0.4605(5) 0.0317(19) Uani 1 1 d . . .
H38B H 0.7385 0.4129 0.4057 0.038 Uiso 1 1 calc R . .
C101 C 0.3582(7) -0.0244(7) 0.3499(5) 0.050(3) Uani 1 1 d . . .
H10A H 0.3284 0.0287 0.3426 0.075 Uiso 1 1 calc R . .
H10B H 0.3080 -0.0782 0.3175 0.075 Uiso 1 1 calc R . .
H10C H 0.4140 -0.0166 0.3250 0.075 Uiso 1 1 calc R . .
N7 N 0.4205(4) 0.7788(4) 0.8102(4) 0.0245(14) Uani 1 1 d . . .
N7B N 0.2067(4) -0.0067(4) 0.6488(4) 0.0206(13) Uani 1 1 d . . .
N23 N 0.5912(4) 0.7571(4) 0.7901(4) 0.0230(14) Uani 1 1 d . . .
N23B N 0.3558(4) 0.1400(4) 0.6931(4) 0.0164(12) Uani 1 1 d . . .
O1 O 0.4221(3) 0.5932(3) 0.7209(3) 0.0289(12) Uani 1 1 d . . .
O1B O 0.3990(3) -0.0422(3) 0.6341(3) 0.0228(11) Uani 1 1 d . . .
O2 O 0.5393(3) 0.6747(3) 0.9541(3) 0.0270(12) Uani 1 1 d . . .
O2B O 0.2710(3) 0.0999(3) 0.4912(3) 0.0243(11) Uani 1 1 d . . .
O10 O 0.3282(3) 0.6232(3) 0.8609(3) 0.0263(12) Uani 1 1 d . . .
O10B O 0.2078(3) -0.0857(3) 0.4837(3) 0.0295(12) Uani 1 1 d . . .
O15 O 0.1614(3) 0.5227(4) 0.8685(4) 0.0344(13) Uani 1 1 d . . .
O15B O 0.1061(4) -0.1471(4) 0.3116(3) 0.0353(13) Uani 1 1 d . . .
O26 O 0.6231(3) 0.5901(3) 0.8336(3) 0.0223(11) Uani 1 1 d . . .
O26B O 0.4773(3) 0.1331(3) 0.5843(3) 0.0177(10) Uani 1 1 d . . .
O31 O 0.7056(4) 0.4535(3) 0.8095(3) 0.0319(13) Uani 1 1 d . . .
O31B O 0.5779(3) 0.2162(3) 0.4875(3) 0.0268(12) Uani 1 1 d . . .
O100 O 0.3931(3) -0.0347(3) 0.4438(3) 0.0237(11) Uani 1 1 d . . .
H100 H 0.4283 -0.0736 0.4511 0.036 Uiso 1 1 calc R . .
Cl1 Cl 0.44043(14) 0.45323(14) 0.87380(13) 0.0354(5) Uani 1 1 d . . .
K3 K 0.66550(12) 0.49142(12) 0.98657(11) 0.0335(4) Uani 1 1 d . . .
U2 U 0.333907(17) 0.026592(17) 0.560529(17) 0.01865(9) Uani 1 1 d . . .
U1 U 0.479704(18) 0.631325(18) 0.838407(17) 0.02151(9) Uani 1 1 d . . .
O102 O 0.2340(5) 0.3512(5) 0.7302(5) 0.069(2) Uani 1 1 d . . .
H102 H 0.2855 0.3826 0.7684 0.104 Uiso 1 1 calc R . .
C103 C 0.1998(6) 0.4008(7) 0.6577(7) 0.060(3) Uani 1 1 d . . .
H10D H 0.1938 0.4597 0.6818 0.091 Uiso 1 1 calc R . .
H10E H 0.1346 0.3679 0.6177 0.091 Uiso 1 1 calc R . .
H10F H 0.2472 0.4093 0.6231 0.091 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
C1 C6 1.388(10) . ?
C1 C2 1.397(10) . ?
C1 N7 1.416(9) . ?
C1B C6B 1.391(10) . ?
C1B C2B 1.409(10) . ?
C1B N7B 1.419(9) . ?
C2 C3 1.384(11) . ?
C2 N23 1.423(9) . ?
C2B C3B 1.407(10) . ?
C2B N23B 1.408(9) . ?
C3 C4 1.395(11) . ?
C38 C37 1.346(12) . ?
C38 C33 1.384(11) . ?
C38 K3 3.269(8) . ?
C3B C4B 1.365(11) . ?
C4 C5 1.360(12) . ?
C4B C5B 1.393(11) . ?
C5 C6 1.394(11) . ?
C5B C6B 1.403(10) . ?
C8 N7 1.303(9) . ?
C8 C9 1.422(11) . ?
C8B N7B 1.286(8) . ?
C8B C9B 1.458(10) . ?
C9 C14 1.406(10) . ?
C9 C10 1.409(11) . ?
C9B C10B 1.401(10) . ?
C9B C14B 1.404(9) . ?
C10 O10 1.312(8) . ?
C10 C11 1.432(11) . ?
C10B O10B 1.303(8) . ?
C10B C11B 1.419(10) . ?
C11 C12 1.371(10) . ?
C11 O15 1.386(9) . ?
C11B C12B 1.369(10) . ?
C11B O15B 1.387(9) . ?
C12 C13 1.407(13) . ?
C12B C13B 1.382(11) . ?
C13 C14 1.362(12) . ?
C13B C14B 1.379(10) . ?
C16 O15 1.433(9) . ?
C16 C17 1.486(12) . ?
C16B O15B 1.424(9) . ?
C16B C17B 1.506(11) . ?
C17 C18 1.361(12) . ?
C17 C22 1.385(13) . ?
C17 K3 3.297(8) 2_667 ?
C17B C18B 1.397(11) . ?
C17B C22B 1.405(11) . ?
C18 C19 1.372(13) . ?
C18B C19B 1.383(12) . ?
C19 C20 1.354(14) . ?
C19B C20B 1.374(13) . ?
C20 C21 1.356(15) . ?
C20B C21B 1.357(15) . ?
C21 C22 1.402(15) . ?
C21B C22B 1.357(14) . ?
C22 K3 3.418(9) 2_667 ?
C24 N23 1.284(9) . ?
C24 C25 1.439(10) . ?
C24B N23B 1.314(9) . ?
C24B C25B 1.431(10) . ?
C25 C26 1.402(11) . ?
C25 C30 1.422(10) . ?
C25B C30B 1.417(10) . ?
C25B C26B 1.422(9) . ?
C26 O26 1.317(8) . ?
C26 C27 1.438(10) . ?
C26B O26B 1.332(8) . ?
C26B C27B 1.404(10) . ?
C27 C28 1.372(10) . ?
C27 O31 1.380(9) . ?
C27B O31B 1.370(8) . ?
C27B C28B 1.379(10) . ?
C28 C29 1.396(12) . ?
C28B C29B 1.418(10) . ?
C29 C30 1.371(11) . ?
C29B C30B 1.340(11) . ?
C32 O31 1.438(9) . ?
C32 C33 1.494(12) . ?
C32B O31B 1.434(9) . ?
C32B C33B 1.515(9) . ?
C33 C34 1.381(10) . ?
C33B C38B 1.373(11) . ?
C33B C34B 1.390(10) . ?
C34 C35 1.384(14) . ?
C34B C35B 1.387(11) . ?
C35 C36 1.366(15) . ?
C35B C36B 1.390(12) . ?
C36 C37 1.417(13) . ?
C36B C37B 1.358(11) . ?
C37B C38B 1.395(11) . ?
C101 O100 1.421(9) . ?
N7 U1 2.561(6) . ?
N7B U2 2.586(6) . ?
N23 U1 2.552(6) . ?
N23B U2 2.512(5) . ?
O1 U1 1.775(5) . ?
O1B U2 1.774(4) . ?
O2 U1 1.770(5) . ?
O2B U2 1.777(4) . ?
O10 U1 2.290(4) . ?
O10 K3 3.006(5) 2_667 ?
O10B U2 2.226(5) . ?
O15 K3 2.873(5) 2_667 ?
O26 U1 2.286(4) . ?
O26 K3 2.854(5) . ?
O26B U2 2.290(4) . ?
O31 K3 3.013(5) . ?
Cl1 U1 2.781(2) . ?
Cl1 K3 3.118(2) . ?
Cl1 K3 3.153(3) 2_667 ?
K3 O15 2.873(5) 2_667 ?
K3 O10 3.006(5) 2_667 ?
K3 Cl1 3.153(3) 2_667 ?
K3 C17 3.297(8) 2_667 ?
K3 C22 3.418(9) 2_667 ?
K3 U1 4.0035(16) . ?
K3 U1 4.2029(19) 2_667 ?
K3 K3 4.955(3) 2_667 ?
U1 K3 4.2029(19) 2_667 ?
O102 C103 1.409(11) . ?
