#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2011786.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_2011786
_journal_name_full               'Acta Crystallographica, Section C'
_journal_year                    2001
_journal_volume                  57
_journal_page_first              240
_journal_page_last               242
_publ_section_title
;
Actinide interactions with microbial chelators: the
bis[pyridine-2,6-bis(monothiocarboxylate)] dioxo uranium(VI) ion
;
loop_
_publ_author_name
'Neu, Mary P.'
'Johnson, Mitchell T.'
'Matonic, John H.'
'Scott, Brian L.'
_chemical_formula_moiety         '2C24 H20 P + , C14 H6 N2 O6 S4 U 2-'
_chemical_formula_sum            'C62 H46 N2 O6 P2 S4 U'
_chemical_formula_iupac          '2C24 H20 P , [U O2 (C7 H3 N O2 S2)2]'
_chemical_formula_weight         1343.22
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_cell_length_a                   9.2351(7)
_cell_length_b                   11.6070(10)
_cell_length_c                   13.8070(10)
_cell_angle_alpha                77.8910(10)
_cell_angle_beta                 81.460(10)
_cell_angle_gamma                69.140(10)
_cell_volume                     1347.7(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_exptl_crystal_density_diffrn    1.655
_diffrn_ambient_temperature      293(2)
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
U1 1 0.5 1 .01711(6) Uani d S 1 . . U
P1 1.91206(10) 0.82300(8) 1.31795(6) .01793(18) Uani d . 1 . . P
S1 1.22784(13) 0.65734(11) .66912(7) .0359(2) Uani d . 1 . . S
S2 1.46942(13) 0.19370(10) 1.16174(8) .0384(2) Uani d . 1 . . S
O1 1.0710(3) 0.5803(3) .82793(18) .0287(6) Uani d . 1 . . O
O2 1.2009(3) 0.3387(2) 1.0960(2) .0291(6) Uani d . 1 . . O
O1U 1.0284(3) 0.6208(2) 1.04690(19) .0260(5) Uani d . 1 . . O
N1 1.2961(3) 0.4462(3) .9324(2) .0188(6) Uani d . 1 . . N
C1 1.2009(4) 0.5838(3) .7849(3) .0218(7) Uani d . 1 . . C
C2 1.3353(4) 0.5112(3) .8464(2) .0206(7) Uani d . 1 . . C
C3 1.4876(4) 0.5073(3) .8184(3) .0242(7) Uani d . 1 . . C
H3A 1.5115 0.5550 .7593 .029 Uiso calc R 1 . . H
C4 1.6031(4) 0.4314(3) .8795(3) .0252(8) Uani d . 1 . . C
H4A 1.7055 0.4286 .8629 .030 Uiso calc R 1 . . H
C5 1.5636(4) 0.3593(3) .9663(3) .0232(7) Uani d . 1 . . C
H5A 1.6399 0.3050 1.0072 .028 Uiso calc R 1 . . H
C6 1.4086(4) 0.3695(3) .9911(2) .0192(7) Uani d . 1 . . C
C7 1.3475(4) 0.3031(3) 1.0837(3) .0224(7) Uani d . 1 . . C
C20 1.8303(4) 0.8952(3) 1.4256(3) .0219(7) Uani d . 1 . . C
C21 1.7228(5) 1.0161(4) 1.4126(3) .0343(9) Uani d . 1 . . C
H21A 1.7016 1.0602 1.3489 .041 Uiso calc R 1 . . H
C22 1.6479(6) 1.0703(4) 1.4940(4) .0470(12) Uani d . 1 . . C
H22A 1.5783 1.1518 1.4852 .056 Uiso calc R 1 . . H
C23 1.6759(6) 1.0039(4) 1.5890(3) .0432(11) Uani d . 1 . . C
H23A 1.6239 1.0406 1.6438 .052 Uiso calc R 1 . . H
C24 1.7796(6) 0.8847(4) 1.6026(3) .0379(10) Uani d . 1 . . C
H24A 1.7967 0.8404 1.6666 .045 Uiso calc R 1 . . H
C25 1.8599(5) 0.8288(4) 1.5215(3) .0275(8) Uani d . 1 . . C
H25A 1.9322 0.7484 1.5311 .033 Uiso calc R 1 . . H
C30 1.7515(4) 0.8058(3) 1.2705(3) .0200(7) Uani d . 1 . . C
C31 1.6867(4) 0.8810(3) 1.1847(3) .0248(8) Uani d . 1 . . C
H31A 1.7329 0.9364 1.1460 .030 Uiso calc R 1 . . H
C32 1.5528(5) 0.8732(4) 1.1570(3) .0347(9) Uani d . 1 . . C
H32A 1.5094 0.9232 1.0994 .042 Uiso calc R 1 . . H
C33 1.4837(5) 0.7917(4) 1.2144(3) .0341(10) Uani d . 1 . . C
H33A 1.3929 0.7877 1.1960 .041 Uiso calc R 1 . . H
C34 1.5484(5) 0.7160(4) 1.2990(3) .0332(9) Uani d . 1 . . C
H34A 1.5020 0.6601 1.3367 .040 Uiso calc R 1 . . H
C35 1.6815(5) 0.7224(3) 1.3281(3) .0279(8) Uani d . 1 . . C
H35A 1.7244 0.6716 1.3856 .033 Uiso calc R 1 . . H
C40 2.0520(4) 0.6700(3) 1.3483(2) .0211(7) Uani d . 1 . . C
C41 2.1702(5) 0.6498(4) 1.4103(3) .0284(8) Uani d . 1 . . C
H41A 2.1749 0.7154 1.4370 .034 Uiso calc R 1 . . H
C42 2.2787(5) 0.5319(4) 1.4311(3) .0348(9) Uani d . 1 . . C
H42A 2.3554 0.5176 1.4732 .042 Uiso calc R 1 . . H
C43 2.2739(5) 0.4345(4) 1.3894(3) .0346(9) Uani d . 1 . . C
H43A 2.3472 0.3552 1.4040 .042 Uiso calc R 1 . . H
C44 2.1608(5) 0.4545(4) 1.3261(3) .0317(9) Uani d . 1 . . C
H44A 2.1595 0.3893 1.2973 .038 Uiso calc R 1 . . H
C45 2.0500(5) 0.5717(3) 1.3062(3) .0259(8) Uani d . 1 . . C
H45A 1.9734 0.5850 1.2643 .031 Uiso calc R 1 . . H
C50 2.0018(4) 0.9167(3) 1.2267(2) .0200(7) Uani d . 1 . . C
C51 2.0085(5) 1.0293(4) 1.2428(3) .0297(8) Uani d . 1 . . C
H51A 1.9637 1.0586 1.3017 .036 Uiso calc R 1 . . H
C52 2.0818(5) 1.0976(4) 1.1711(3) .0339(9) Uani d . 1 . . C
H52A 2.0848 1.1733 1.1814 .041 Uiso calc R 1 . . H
C53 2.1503(5) 1.0530(4) 1.0844(3) .0295(8) Uani d . 1 . . C
H53A 2.2001 1.0987 1.0367 .035 Uiso calc R 1 . . H
C54 2.1456(5) 0.9406(4) 1.0677(3) .0282(8) Uani d . 1 . . C
H54A 2.1927 0.9113 1.0091 .034 Uiso calc R 1 . . H
C55 2.0711(4) 0.8722(3) 1.1380(3) .0235(7) Uani d . 1 . . C
H55A 2.0670 0.7973 1.1266 .028 Uiso calc 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
U1 .01507(10) .01840(10) .01858(10) -.00667(7) -.00183(7) -.00246(6)
P1 .0184(5) .0192(4) .0162(4) -.0070(4) -.0020(3) -.0014(3)
S1 .0338(6) .0450(6) .0216(5) -.0109(5) -.0006(4) .0045(4)
S2 .0270(6) .0330(5) .0425(6) -.0030(4) -.0093(5) .0124(4)
O1 .0213(14) .0381(15) .0223(13) -.0080(12) -.0018(11) .0008(11)
O2 .0181(14) .0283(14) .0341(14) -.0060(11) -.0026(11) .0065(11)
O1U .0267(14) .0287(13) .0265(13) -.0132(11) -.0011(11) -.0068(11)
N1 .0163(15) .0176(13) .0220(14) -.0043(11) -.0004(11) -.0058(11)
C1 .0215(19) .0210(17) .0219(17) -.0064(14) .0005(14) -.0041(14)
C2 .0223(19) .0220(17) .0184(16) -.0071(14) -.0003(14) -.0066(13)
C3 .023(2) .0287(19) .0236(17) -.0114(15) .0037(14) -.0082(15)
C4 .0182(19) .0318(19) .0281(18) -.0089(15) .0048(15) -.0140(16)
C5 .0170(18) .0257(18) .0276(18) -.0055(14) .0003(14) -.0104(15)
C6 .0173(18) .0166(15) .0229(17) -.0035(13) -.0015(14) -.0060(13)
C7 .023(2) .0179(16) .0237(17) -.0043(14) -.0026(15) -.0027(13)
C20 .0226(19) .0244(17) .0202(16) -.0098(15) .0009(14) -.0054(14)
C21 .035(2) .033(2) .028(2) -.0043(18) -.0001(17) -.0042(17)
C22 .050(3) .033(2) .049(3) .001(2) .001(2) -.017(2)
C23 .055(3) .043(3) .034(2) -.018(2) .009(2) -.019(2)
C24 .053(3) .042(2) .0210(19) -.020(2) .0023(18) -.0073(17)
C25 .033(2) .0280(19) .0231(18) -.0119(17) -.0024(16) -.0042(15)
C30 .0170(18) .0225(17) .0213(16) -.0059(14) -.0023(14) -.0060(13)
C31 .023(2) .0265(18) .0236(17) -.0072(15) -.0032(15) -.0013(14)
C32 .030(2) .041(2) .032(2) -.0065(18) -.0124(18) -.0062(18)
C33 .025(2) .037(2) .045(2) -.0076(18) -.0095(19) -.0198(19)
C34 .029(2) .032(2) .045(2) -.0171(18) .0011(18) -.0106(18)
C35 .029(2) .0269(19) .0275(19) -.0124(16) -.0025(16) .0007(15)
C40 .0211(19) .0208(16) .0189(16) -.0069(14) -.0015(14) .0017(13)
C41 .022(2) .034(2) .0290(19) -.0113(16) -.0026(16) -.0023(16)
C42 .021(2) .045(2) .033(2) -.0089(18) -.0060(17) .0053(18)
C43 .027(2) .0251(19) .035(2) .0012(17) .0042(17) .0084(16)
C44 .033(2) .0220(18) .032(2) -.0028(17) .0043(17) -.0035(16)
C45 .028(2) .0256(18) .0227(17) -.0087(16) -.0003(15) -.0028(14)
C50 .0227(19) .0208(16) .0172(15) -.0103(14) -.0042(14) .0025(13)
C51 .037(2) .031(2) .0262(19) -.0173(18) .0004(17) -.0075(16)
C52 .047(3) .031(2) .031(2) -.024(2) -.0063(19) .0007(16)
C53 .028(2) .035(2) .0258(19) -.0167(17) -.0037(16) .0072(16)
C54 .027(2) .0301(19) .0213(17) -.0066(16) .0020(15) -.0005(15)
C55 .023(2) .0220(17) .0242(17) -.0067(15) -.0027(15) -.0021(14)
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
U1 O1U 2_767 1.774(2) ?
U1 O1U . 1.774(2) Y
U1 O2 2_767 2.434(2) ?
U1 O2 . 2.434(2) Y
U1 O1 . 2.447(3) Y
U1 O1 2_767 2.447(3) ?
U1 N1 . 2.647(3) Y
U1 N1 2_767 2.647(3) ?
P1 C30 . 1.795(3) ?
P1 C40 . 1.793(4) ?
P1 C50 . 1.792(4) ?
P1 C20 . 1.795(4) ?
S1 C1 . 1.675(4) Y
S2 C7 . 1.676(4) Y
O1 C1 . 1.268(5) Y
O2 C7 . 1.263(4) Y
N1 C2 . 1.342(4) ?
N1 C6 . 1.347(4) ?
C1 C2 . 1.497(5) ?
C2 C3 . 1.390(5) ?
C3 C4 . 1.383(5) ?
C4 C5 . 1.391(5) ?
C5 C6 . 1.389(5) ?
C6 C7 . 1.493(5) ?
C20 C21 . 1.394(5) ?
C20 C25 . 1.396(5) ?
C21 C22 . 1.376(6) ?
C22 C23 . 1.384(7) ?
C23 C24 . 1.367(7) ?
C24 C25 . 1.392(6) ?
C30 C31 . 1.388(5) ?
C30 C35 . 1.400(5) ?
C31 C32 . 1.385(5) ?
C32 C33 . 1.377(6) ?
C33 C34 . 1.377(6) ?
C34 C35 . 1.379(5) ?
C40 C45 . 1.392(5) ?
C40 C41 . 1.411(5) ?
C41 C42 . 1.380(6) ?
C42 C43 . 1.389(6) ?
C43 C44 . 1.386(6) ?
C44 C45 . 1.382(5) ?
C50 C51 . 1.396(5) ?
C50 C55 . 1.404(5) ?
C51 C52 . 1.385(5) ?
C52 C53 . 1.379(6) ?
C53 C54 . 1.387(5) ?
C54 C55 . 1.383(5) ?
_cod_database_code 2011786