#------------------------------------------------------------------------------
#$Date: 2019-04-05 13:00:31 +0300 (Fri, 05 Apr 2019) $
#$Revision: 214503 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/10/06/4100648.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_4100648
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_sum            'C43 H37 Cl3 N4 O11 U2'
_chemical_formula_weight         1368.18
_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                99.611(2)
_cell_angle_beta                 101.620(2)
_cell_angle_gamma                91.385(2)
_cell_formula_units_Z            2
_cell_length_a                   12.5316(5)
_cell_length_b                   13.5637(4)
_cell_length_c                   13.9037(5)
_cell_measurement_temperature    173(2)
_cell_volume                     2278.26(14)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.994
_cod_depositor_comments
;
 Added full bibliography and corrected the author names.
 
 Antanas Vaitkus,
 2019-04-05
;
_cod_database_code               4100648
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 0.8958(6) 0.0466(6) 0.2412(6) 0.0275(18) Uani 1 1 d . . .
C1B C 0.6026(6) 0.6546(5) 0.6327(6) 0.0265(17) Uani 1 1 d . . .
C2 C 0.8825(6) -0.0261(6) 0.2997(6) 0.0287(18) Uani 1 1 d . . .
C2B C 0.5880(6) 0.6368(5) 0.5296(6) 0.0267(18) Uani 1 1 d . . .
C3 C 0.9677(7) -0.0857(6) 0.3278(7) 0.038(2) Uani 1 1 d . . .
H3 H 0.9585 -0.1356 0.3664 0.045 Uiso 1 1 calc R . .
C3B C 0.4833(6) 0.6123(5) 0.4712(7) 0.0299(19) Uani 1 1 d . . .
H3B H 0.4728 0.5993 0.4006 0.036 Uiso 1 1 calc R . .
C4 C 0.6752(8) 0.4150(6) 0.1260(7) 0.043(2) Uani 1 1 d . . .
H4 H 0.6907 0.4854 0.1371 0.051 Uiso 1 1 calc R . .
C4B C 0.3941(7) 0.6067(6) 0.5165(8) 0.037(2) Uani 1 1 d . . .
H4B H 0.3226 0.5927 0.4767 0.045 Uiso 1 1 calc R . .
C5 C 1.0797(7) 0.0008(7) 0.2432(7) 0.038(2) Uani 1 1 d . . .
H5 H 1.1479 0.0109 0.2254 0.046 Uiso 1 1 calc R . .
C5B C 0.4097(7) 0.6216(6) 0.6184(8) 0.041(2) Uani 1 1 d . . .
H5B H 0.3490 0.6157 0.6489 0.050 Uiso 1 1 calc R . .
C6 C 0.9941(7) 0.0597(6) 0.2123(7) 0.0327(19) Uani 1 1 d . . .
H6 H 1.0030 0.1081 0.1720 0.039 Uiso 1 1 calc R . .
C6B C 0.5128(7) 0.6451(6) 0.6773(7) 0.036(2) Uani 1 1 d . . .
H6B H 0.5229 0.6547 0.7478 0.043 Uiso 1 1 calc R . .
C8 C 0.7736(6) -0.0611(5) 0.4095(6) 0.0246(17) Uani 1 1 d . . .
H8 H 0.8409 -0.0656 0.4538 0.030 Uiso 1 1 calc R . .
C8B C 0.6684(7) 0.6666(5) 0.3990(6) 0.0273(18) Uani 1 1 d . . .
H8B H 0.5981 0.6870 0.3726 0.033 Uiso 1 1 calc R . .
C9 C 0.6743(6) -0.0823(5) 0.4429(6) 0.0255(17) Uani 1 1 d . . .
C9B C 0.7479(6) 0.6659(6) 0.3364(6) 0.0269(17) Uani 1 1 d . . .
C10 C 0.5710(6) -0.1008(5) 0.3782(6) 0.0238(17) Uani 1 1 d . . .
C10B C 0.8475(7) 0.6183(5) 0.3547(6) 0.0264(17) Uani 1 1 d . . .
C11 C 0.4813(7) -0.1284(6) 0.4172(6) 0.0284(18) Uani 1 1 d . . .
H11 H 0.4115 -0.1442 0.3745 0.034 Uiso 1 1 calc R . .
C11B C 0.9149(7) 0.6138(6) 0.2850(7) 0.035(2) Uani 1 1 d . . .
H11B H 0.9823 0.5827 0.2967 0.042 Uiso 1 1 calc R . .
C12 C 0.4948(8) -0.1323(6) 0.5164(7) 0.036(2) Uani 1 1 d . . .
H12 H 0.4331 -0.1483 0.5421 0.044 Uiso 1 1 calc R . .
C12B C 0.8841(8) 0.6542(6) 0.1996(7) 0.039(2) Uani 1 1 d . . .
H12B H 0.9303 0.6504 0.1529 0.047 Uiso 1 1 calc R . .
C13 C 0.5965(7) -0.1137(6) 0.5811(6) 0.033(2) Uani 1 1 d . . .
H13 H 0.6043 -0.1168 0.6499 0.040 Uiso 1 1 calc R . .
C13B C 0.7852(8) 0.7008(6) 0.1813(7) 0.039(2) Uani 1 1 d . . .
H13B H 0.7644 0.7289 0.1225 0.047 Uiso 1 1 calc R . .
C14 C 0.6845(7) -0.0907(6) 0.5431(6) 0.0302(18) Uani 1 1 d . . .
H14 H 0.7546 -0.0803 0.5860 0.036 Uiso 1 1 calc R . .
C14B C 0.7184(7) 0.7055(6) 0.2493(6) 0.0333(19) Uani 1 1 d . . .
H14B H 0.6510 0.7363 0.2365 0.040 Uiso 1 1 calc R . .
C24 C 0.8149(7) 0.1911(6) 0.1966(6) 0.0290(18) Uani 1 1 d . . .
H24 H 0.8863 0.2226 0.2182 0.035 Uiso 1 1 calc R . .
C24B C 0.7214(7) 0.7357(6) 0.7754(6) 0.0309(19) Uani 1 1 d . . .
H24B H 0.6569 0.7648 0.7897 0.037 Uiso 1 1 calc R . .
C25 C 0.7295(7) 0.2500(5) 0.1541(6) 0.0271(17) Uani 1 1 d . . .
C25B C 0.8186(7) 0.7605(6) 0.8523(6) 0.0316(19) Uani 1 1 d . . .
C26 C 0.6288(7) 0.2071(6) 0.0958(6) 0.0273(17) Uani 1 1 d . . .
C26B C 0.9171(7) 0.7125(6) 0.8474(6) 0.0314(19) Uani 1 1 d . . .
C27 C 0.5520(7) 0.2696(6) 0.0511(7) 0.035(2) Uani 1 1 d . . .
H27 H 0.4846 0.2413 0.0101 0.042 Uiso 1 1 calc R . .
C27B C 1.0003(7) 0.7290(6) 0.9327(6) 0.035(2) Uani 1 1 d . . .
H27B H 1.0648 0.6936 0.9326 0.042 Uiso 1 1 calc R . .
C28 C 0.5756(8) 0.3728(7) 0.0676(8) 0.044(2) Uani 1 1 d . . .
H28 H 0.5234 0.4147 0.0388 0.053 Uiso 1 1 calc R . .
C28B C 0.9916(8) 0.7943(7) 1.0159(7) 0.044(2) Uani 1 1 d . . .
H28B H 1.0514 0.8067 1.0714 0.052 Uiso 1 1 calc R . .
C29 C 1.0669(7) -0.0721(7) 0.2993(7) 0.040(2) Uani 1 1 d . . .
H29 H 1.1254 -0.1128 0.3184 0.048 Uiso 1 1 calc R . .
C29B C 0.8948(8) 0.8436(8) 1.0205(7) 0.047(2) Uani 1 1 d . . .
H29B H 0.8886 0.8891 1.0787 0.056 Uiso 1 1 calc R . .
C30 C 0.7500(8) 0.3547(6) 0.1668(7) 0.040(2) Uani 1 1 d . . .
H30 H 0.8182 0.3839 0.2052 0.047 Uiso 1 1 calc R . .
C30B C 0.8104(8) 0.8251(6) 0.9403(6) 0.038(2) Uani 1 1 d . . .
H30B H 0.7441 0.8567 0.9438 0.045 Uiso 1 1 calc R . .
C101 C 0.3376(8) -0.0688(10) 0.1450(8) 0.058(3) Uani 1 1 d . . .
H10A H 0.3361 -0.0318 0.2115 0.087 Uiso 1 1 calc R . .
H10B H 0.3488 -0.1394 0.1486 0.087 Uiso 1 1 calc R . .
H10C H 0.2682 -0.0634 0.0994 0.087 Uiso 1 1 calc R . .
C104 C 0.2242(12) 0.5506(10) 0.1812(10) 0.078(4) Uani 1 1 d . . .
H104 H 0.1995 0.5093 0.2268 0.094 Uiso 1 1 calc R A 1
N7 N 0.7780(5) -0.0365(4) 0.3244(5) 0.0245(14) Uani 1 1 d . . .
N7B N 0.6820(5) 0.6426(4) 0.4873(5) 0.0240(14) Uani 1 1 d . . .
N23 N 0.8025(5) 0.0991(5) 0.2079(5) 0.0249(14) Uani 1 1 d . . .
N23B N 0.7112(5) 0.6786(4) 0.6894(5) 0.0248(14) Uani 1 1 d . . .
O1 O 0.6512(4) -0.0933(4) 0.1054(4) 0.0229(11) Uani 1 1 d . . .
O1B O 0.8947(4) 0.7557(4) 0.5949(4) 0.0303(13) Uani 1 1 d . . .
O2 O 0.5971(5) 0.1102(4) 0.2823(4) 0.0293(12) Uani 1 1 d . . .
O2B O 0.8418(4) 0.5003(4) 0.6048(4) 0.0270(12) Uani 1 1 d . . .
O10 O 0.5587(4) -0.0981(4) 0.2814(4) 0.0266(12) Uani 1 1 d . . .
O10B O 0.8758(4) 0.5771(4) 0.4357(4) 0.0280(12) Uani 1 1 d . . .
O26 O 0.6052(4) 0.1082(4) 0.0779(4) 0.0257(12) Uani 1 1 d . . .
O26B O 0.9287(5) 0.6516(4) 0.7666(4) 0.0356(14) Uani 1 1 d . . .
U1 U 0.62013(2) 0.006035(19) 0.194353(19) 0.01987(10) Uani 1 1 d . . .
U2 U 0.86795(2) 0.628598(19) 0.60019(2) 0.02085(10) Uani 1 1 d . . .
O100 O 0.4257(4) -0.0271(4) 0.1086(4) 0.0285(12) Uani 1 1 d . . .
H100 H 0.4850 -0.0301 0.1485 0.043 Uiso 1 1 calc R . .
O102 O 1.0616(4) 0.6062(4) 0.6074(4) 0.0300(13) Uani 1 1 d . . .
Cl1 Cl 0.1254(6) 0.5320(6) 0.0671(6) 0.097(2) Uani 0.732(10) 1 d P B 1
Cl2 Cl 0.2074(7) 0.6789(6) 0.2263(7) 0.1114(19) Uani 0.732(10) 1 d P B 1
Cl3 Cl 0.3562(6) 0.5299(6) 0.1795(7) 0.1114(19) Uani 0.732(10) 1 d P B 1
Cl1B Cl 0.1688(19) 0.5042(19) 0.068(2) 0.097(2) Uani 0.268(10) 1 d P B 2
Cl2B Cl 0.256(2) 0.6640(12) 0.2524(14) 0.125(9) Uani 0.268(10) 1 d P B 2
Cl3B Cl 0.3293(17) 0.4792(18) 0.1274(17) 0.1114(19) Uani 0.268(10) 1 d P B 2
O90 O 0.1947(8) 0.7513(6) 0.5864(6) 0.080(3) Uiso 1 1 d D . .
H90 H 0.2618 0.7604 0.6115 0.120 Uiso 1 1 calc R C 1
C91 C 0.1711(14) 0.7920(12) 0.4954(9) 0.029(4) Uiso 0.50 1 d PD D 1
H91D H 0.1353 0.8550 0.5070 0.044 Uiso 0.50 1 calc PR D 1
H91E H 0.1227 0.7441 0.4434 0.044 Uiso 0.50 1 calc PR D 1
H91F H 0.2392 0.8044 0.4739 0.044 Uiso 0.50 1 calc PR D 1
C91B C 0.131(3) 0.723(3) 0.4835(14) 0.118(12) Uiso 0.50 1 d PD D 2
H91A H 0.0929 0.7809 0.4630 0.177 Uiso 0.50 1 calc PR D 2
H91B H 0.0767 0.6684 0.4807 0.177 Uiso 0.50 1 calc PR D 2
H91C H 0.1795 0.7007 0.4385 0.177 Uiso 0.50 1 calc PR D 2
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 1.387(11) . ?
C1 C2 1.406(12) . ?
C1 N23 1.421(10) . ?
C1B C2B 1.387(12) . ?
C1B C6B 1.403(11) . ?
C1B N23B 1.428(10) . ?
C2 C3 1.387(11) . ?
C2 N7 1.429(10) . ?
C2B C3B 1.397(11) . ?
C2B N7B 1.426(10) . ?
C3 C29 1.396(13) . ?
C3B C4B 1.395(12) . ?
C4 C30 1.359(13) . ?
C4 C28 1.395(13) . ?
C4B C5B 1.371(14) . ?
C5 C29 1.383(13) . ?
C5 C6 1.394(13) . ?
C5B C6B 1.381(13) . ?
C8 N7 1.292(10) . ?
C8 C9 1.452(11) . ?
C8B N7B 1.300(10) . ?
C8B C9B 1.449(12) . ?
C9 C14 1.397(11) . ?
C9 C10 1.410(11) . ?
C9B C14B 1.392(11) . ?
C9B C10B 1.416(11) . ?
C10 O10 1.331(9) . ?
C10 C11 1.410(11) . ?
C10B O10B 1.329(9) . ?
C10B C11B 1.403(12) . ?
C11 C12 1.366(12) . ?
C11B C12B 1.378(12) . ?
C12 C13 1.393(13) . ?
C12B C13B 1.403(13) . ?
C13 C14 1.366(12) . ?
C13B C14B 1.378(13) . ?
C24 N23 1.294(10) . ?
C24 C25 1.441(11) . ?
C24B N23B 1.293(10) . ?
C24B C25B 1.441(12) . ?
C25 C26 1.408(11) . ?
C25 C30 1.411(11) . ?
C25B C30B 1.405(11) . ?
C25B C26B 1.418(12) . ?
C26 O26 1.338(9) . ?
C26 C27 1.416(12) . ?
C26B O26B 1.313(10) . ?
C26B C27B 1.394(12) . ?
C27 C28 1.394(12) . ?
C27B C28B 1.360(13) . ?
C28B C29B 1.407(14) . ?
C29B C30B 1.357(13) . ?
C101 O100 1.443(10) . ?
C104 Cl1B 1.60(3) . ?
C104 Cl2B 1.68(2) . ?
C104 Cl3 1.689(15) . ?
C104 Cl2 1.781(15) . ?
C104 Cl1 1.781(16) . ?
C104 Cl3B 1.86(2) . ?
N7 U1 2.545(6) . ?
N7B U2 2.565(6) . ?
N23 U1 2.541(6) . ?
N23B U2 2.573(6) . ?
O1 U1 1.777(5) . ?
O1B U2 1.765(5) . ?
O2 U1 1.778(5) . ?
O2B U2 1.777(5) . ?
O10 U1 2.224(5) . ?
O10B U2 2.299(5) . ?
O26 U1 2.285(5) . ?
O26B U2 2.252(6) . ?
U2 O102 2.438(5) . ?
Cl1B Cl3B 2.07(3) . ?
O90 C91 1.444(9) . ?
O90 C91B 1.477(10) . ?
