
###########################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
###########################################################################
#
#  This CIF contains data generated directly from one or more entries in
#  the Cambridge Structural Database and will include bibliographic, 
#  chemical, crystal, experimental, refinement, and atomic coordinate data,
#  as available.
#     
#  Copyright  2010  The Cambridge Crystallographic Data Centre
# 
#  This CIF is provided on the understanding that it is used for bona fide 
#  research purposes only.  It may contain copyright material of the CCDC
#  or of third parties, and may not be copied or further disseminated in 
#  any form, whether machine-readable or not, except for the purpose of 
#  generating routine backup copies on your local computer system.
# 
#  For further information about the CCDC, data deposition and data 
#  retrieval see <www.ccdc.cam.ac.uk>. Bona fide researchers may freely 
#  download  Mercury and enCIFer from this site to visualise CIF-encoded 
#  structures and to carry out CIF format checking respectively.
#
###########################################################################

data_CSD_CIF_QOKTOA
_audit_creation_date 2009-03-02
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD QOKTOA
_database_code_depnum_ccdc_archive 'CCDC 686192'
_chemical_formula_sum 'C81 H116 N3 O4 U1'
_chemical_formula_moiety
;
C69 H96 N3 O4 U1,C5 H12,C7 H8
;
_journal_coden_Cambridge 4
_journal_volume 130
_journal_year 2008
_journal_page_first 12536
_journal_name_full 'J.Am.Chem.Soc. '
loop_
_publ_author_name
"S.C.Bart"
"C.Anthon"
"F.W.Heinemann"
"E.Bill"
"N.M.Edelstein"
"K.Meyer"
_chemical_name_systematic
;
(1,4,7-tris(3-(Adamantyl)-5-t-butyl-2-oxybenzyl)-1,4,7-triazacyclononane)-oxo-
uranium(v) n-pentane toluene solvate
;
_cell_volume   7254.250
_exptl_crystal_colour 'orange'
_exptl_crystal_density_diffrn 1.322
_exptl_special_details
;
magnetic properties

;
_exptl_crystal_description 'needle'
_exptl_crystal_preparation 'pentane/toluene'
_diffrn_ambient_temperature 100
_refine_special_details
;
Three C atoms from two t-butyl groups are disordered with occupancies 
0.632:0.368 and 0.553:0.447, respectively.
;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0547
_refine_ls_wR_factor_gt 0.0547
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/n'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 -1/2+x,-1/2-y,-1/2+z
_cell_length_a 16.902(3)
_cell_length_b 24.544(3)
_cell_length_c 18.305(2)
_cell_angle_alpha 90
_cell_angle_beta 107.196(11)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
O 0.56
U 1.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
U1 U 0.60933(1) 0.23604(1) 0.81120(1)
O1 O 0.6660(2) 0.19446(16) 0.7337(2)
O2 O 0.6516(2) 0.31650(15) 0.8548(2)
O3 O 0.4936(2) 0.20426(17) 0.8238(2)
O4 O 0.5436(2) 0.27128(16) 0.7254(2)
N1 N 0.7684(3) 0.20877(19) 0.8833(2)
N2 N 0.6528(3) 0.2360(2) 0.9676(2)
N3 N 0.6315(3) 0.13561(19) 0.8814(3)
C1 C 0.7954(3) 0.2435(2) 0.9528(3)
H1 H 0.79110 0.28230 0.93710
H2 H 0.85430 0.23580 0.97980
C2 C 0.7442(3) 0.2343(3) 1.0072(3)
H3 H 0.75870 0.19840 1.03220
H4 H 0.75830 0.26250 1.04760
C3 C 0.6103(4) 0.1891(2) 0.9902(3)
H5 H 0.54970 0.19340 0.96780
H6 H 0.62280 0.18860 1.04650
C4 C 0.6369(4) 0.1352(3) 0.9639(3)
H7 H 0.69470 0.12720 0.99430
H8 H 0.60130 0.10570 0.97340
C5 C 0.7092(3) 0.1138(2) 0.8695(3)
H9 H 0.70110 0.10990 0.81390
H10 H 0.72020 0.07710 0.89270
C6 C 0.7839(3) 0.1495(2) 0.9035(3)
H11 H 0.80100 0.14560 0.95980
H12 H 0.83030 0.13660 0.88520
C7 C 0.8186(3) 0.2266(2) 0.8319(3)
H13 H 0.87760 0.22810 0.86250
H14 H 0.80150 0.26400 0.81370
C8 C 0.8109(3) 0.1903(2) 0.7626(3)
C9 C 0.7323(3) 0.1782(2) 0.7129(3)
C10 C 0.7251(3) 0.1507(2) 0.6437(3)
C11 C 0.7989(4) 0.1340(3) 0.6300(3)
H15 H 0.79470 0.11440 0.58420
C12 C 0.8778(4) 0.1443(3) 0.6788(3)
C13 C 0.8817(4) 0.1728(3) 0.7454(4)
H16 H 0.93440 0.18060 0.78040
C14 C 0.6402(3) 0.1429(2) 0.5835(3)
C15 C 0.5639(4) 0.1102(3) 0.4497(4)
H17 H 0.57140 0.09300 0.40270
C16 C 0.5124(4) 0.1928(3) 0.5023(4)
H18 H 0.48590 0.22940 0.48960
C17 C 0.4969(4) 0.0996(3) 0.5536(4)
H19 H 0.46040 0.07580 0.57410
C18 C 0.6480(4) 0.1161(3) 0.5101(3)
H20 H 0.68490 0.13850 0.48900
H21 H 0.67360 0.07970 0.52250
C19 C 0.5980(3) 0.1996(2) 0.5617(3)
H22 H 0.59150 0.21760 0.60800
H23 H 0.63340 0.22310 0.54040
C20 C 0.5832(3) 0.1059(3) 0.6146(4)
H24 H 0.57620 0.12190 0.66180
H25 H 0.60920 0.06950 0.62740
C21 C 0.5233(4) 0.1669(3) 0.4297(4)
H26 H 0.55880 0.19040 0.40850
H27 H 0.46880 0.16320 0.39060
C22 C 0.5085(4) 0.0745(3) 0.4814(4)
H28 H 0.45400 0.07020 0.44260
H29 H 0.53370 0.03790 0.49330
C23 C 0.4584(4) 0.1570(3) 0.5363(4)
H30 H 0.40210 0.15420 0.49980
H31 H 0.45360 0.17370 0.58400
C24 C 0.9563(4) 0.1258(3) 0.6595(3)
C25 C 0.9623(8) 0.0630(4) 0.6651(10)
H32 H 0.91170 0.04680 0.63120
H33 H 0.96890 0.05160 0.71790
H34 H 1.01020 0.05060 0.64970
C26 C 0.9489(7) 0.1393(6) 0.5729(5)
H35 H 0.94510 0.17890 0.56510
H36 H 0.89910 0.12190 0.53940
H37 H 0.99790 0.12550 0.56070
C27 C 1.0351(7) 0.1545(7) 0.7056(9)
H38 H 1.02700 0.19400 0.70080
H39 H 1.08100 0.14400 0.68600
H40 H 1.04800 0.14400 0.75950
C28? C 0.9991(12) 0.0834(9) 0.7230(11)
H41? H 1.02640 0.10260 0.77070
H42? H 1.04040 0.06260 0.70660
H43? H 0.95730 0.05840 0.73130
C29? C 0.9381(12) 0.0875(10) 0.5905(11)
H44? H 0.90150 0.10590 0.54560
H45? H 0.91100 0.05450 0.60130
H46? H 0.99010 0.07770 0.58040
C30? C 1.0147(14) 0.1739(8) 0.6658(18)
H47? H 0.99070 0.19980 0.62450
H48? H 1.06810 0.16090 0.66180
H49? H 1.02310 0.19190 0.71530
C31 C 0.6150(4) 0.2870(3) 0.9878(3)
H50 H 0.55760 0.28990 0.95370
H51 H 0.61200 0.28330 1.04080
C32 C 0.6597(3) 0.3387(2) 0.9823(3)
C33 C 0.6730(4) 0.3536(2) 0.9121(3)
C34 C 0.7081(4) 0.4050(2) 0.9046(3)
C35 C 0.7324(4) 0.4377(3) 0.9700(3)
H52 H 0.75650 0.47210 0.96580
C36 C 0.7238(4) 0.4233(3) 1.0411(3)
C37 C 0.6850(4) 0.3735(3) 1.0447(3)
H53 H 0.67560 0.36310 1.09150
C38 C 0.7163(3) 0.4247(2) 0.8277(3)
C39 C 0.6358(4) 0.4457(2) 0.6889(3)
H54 H 0.57950 0.44600 0.65070
C40 C 0.7593(4) 0.5030(2) 0.7553(3)
H55 H 0.78310 0.54060 0.76110
C41 C 0.7799(4) 0.4067(3) 0.7196(4)
H56 H 0.81650 0.38150 0.70130
C42 C 0.7523(4) 0.4828(2) 0.8330(3)
H57 H 0.80790 0.48320 0.87100
H58 H 0.71640 0.50800 0.85110
C43 C 0.6296(3) 0.4263(3) 0.7674(3)
H59 H 0.60470 0.38940 0.76190
H60 H 0.59300 0.45120 0.78500
C44 C 0.7736(4) 0.3872(3) 0.7978(3)
H61 H 0.82950 0.38680 0.83520
H62 H 0.75170 0.34960 0.79290
C45 C 0.6729(4) 0.5035(3) 0.6970(3)
H63 H 0.67690 0.51620 0.64680
H64 H 0.63660 0.52900 0.71400
C46 C 0.8156(4) 0.4643(3) 0.7277(4)
H65 H 0.82020 0.47690 0.67780
H66 H 0.87170 0.46420 0.76480
C47 C 0.6925(4) 0.4069(3) 0.6624(4)
H67 H 0.69570 0.41840 0.61150
H68 H 0.66920 0.36960 0.65770
C48 C 0.7511(4) 0.4609(2) 1.1110(3)
C49 C 0.8057(8) 0.5077(5) 1.0969(7)
H69 H 0.85040 0.49270 1.07900
H70 H 0.82950 0.52780 1.14460
H71 H 0.77180 0.53240 1.05800
C50 C 0.8134(7) 0.4279(5) 1.1762(6)
H72 H 0.85770 0.41330 1.15740
H73 H 0.78420 0.39780 1.19210
H74 H 0.83720 0.45190 1.21990
C51 C 0.6796(7) 0.4815(6) 1.1365(8)
H75 H 0.64990 0.45050 1.14970
H76 H 0.64190 0.50240 1.09500
H77 H 0.70060 0.50490 1.18140
C52? C 0.8403(7) 0.4779(8) 1.1292(9)
H78? H 0.87580 0.44550 1.13930
H79? H 0.85470 0.50150 1.17440
H80? H 0.84860 0.49790 1.08560
C53? C 0.7270(11) 0.4402(7) 1.1808(7)
H81? H 0.75780 0.40670 1.20010
H82? H 0.66750 0.43260 1.16580
H83? H 0.74040 0.46800 1.22100
C54? C 0.6958(10) 0.5135(5) 1.0897(9)
H84? H 0.70980 0.53310 1.04860
H85? H 0.70590 0.53710 1.13470
H86? H 0.63730 0.50300 1.07260
C55 C 0.5608(3) 0.1003(2) 0.8378(4)
H87 H 0.57580 0.06180 0.85070
H88 H 0.55340 0.10500 0.78250
C56 C 0.4787(4) 0.1117(3) 0.8527(3)
C57 C 0.4464(4) 0.1645(3) 0.8392(3)
C58 C 0.3646(4) 0.1749(3) 0.8435(3)
C59 C 0.3240(4) 0.1311(3) 0.8661(3)
H89 H 0.26980 0.13730 0.86970
C60 C 0.3571(4) 0.0791(3) 0.8837(4)
C61 C 0.4353(4) 0.0701(3) 0.8754(4)
H90 H 0.45950 0.03490 0.88550
C62 C 0.3241(4) 0.2306(3) 0.8211(3)
C63 C 0.2870(4) 0.3023(3) 0.7166(4)
H91 H 0.28920 0.31140 0.66400
C64 C 0.1929(5) 0.2872(3) 0.7971(4)
H92 H 0.13380 0.28630 0.79740
C65 C 0.3311(5) 0.3310(3) 0.8540(4)
H93 H 0.36150 0.35900 0.89160
C66 C 0.3250(4) 0.2460(3) 0.7391(3)
H94 H 0.38270 0.24590 0.73670
H95 H 0.29330 0.21860 0.70230
C67 C 0.2330(4) 0.2314(3) 0.8216(4)
H96 H 0.20160 0.20300 0.78620
H97 H 0.23030 0.22270 0.87360
C68 C 0.1965(4) 0.3016(3) 0.7170(4)
H98 H 0.17110 0.33780 0.70190
H99 H 0.16500 0.27440 0.67980
C69 C 0.3699(4) 0.2753(3) 0.8763(3)
H100 H 0.36890 0.26640 0.92870
H101 H 0.42850 0.27640 0.87640
C70 C 0.3358(5) 0.3456(3) 0.7732(4)
H102 H 0.31170 0.38210 0.75810
H103 H 0.39430 0.34610 0.77290
C71 C 0.2395(5) 0.3290(3) 0.8533(4)
H104 H 0.23650 0.31980 0.90500
H105 H 0.21380 0.36520 0.83920
C72 C 0.3119(5) 0.0335(4) 0.9128(5)
C73 C 0.3496(8) 0.0249(5) 0.9954(6)
H106 H 0.34070 0.05720 1.02330
H107 H 0.40910 0.01850 1.00600
H108 H 0.32400 -0.00680 1.01180
C74 C 0.3187(5) -0.0208(3) 0.8771(5)
H109 H 0.28960 -0.04850 0.89790
H110 H 0.37720 -0.03080 0.88840
H111 H 0.29370 -0.01840 0.82160
C75 C 0.2262(7) 0.0471(5) 0.9027(8)
H112 H 0.19920 0.05640 0.84900
H113 H 0.22310 0.07830 0.93510
H114 H 0.19800 0.01580 0.91700
C76 C 0.4953(4) 0.3440(3) 0.5643(4)
H115 H 0.52250 0.31000 0.57830
C77 C 0.4443(4) 0.3641(3) 0.6056(4)
H116 H 0.43610 0.34360 0.64670
C78 C 0.4059(4) 0.4136(3) 0.5866(4)
H117 H 0.37110 0.42750 0.61460
C79 C 0.4182(4) 0.4434(3) 0.5264(4)
H118 H 0.39160 0.47760 0.51320
C80 C 0.4694(4) 0.4231(3) 0.4850(4)
H119 H 0.47850 0.44380 0.44430
C81 C 0.5069(4) 0.3726(3) 0.5038(4)
C82 C 0.5619(5) 0.3508(3) 0.4603(4)
H120 H 0.61800 0.34590 0.49500
H121 H 0.56340 0.37640 0.41970
H122 H 0.54050 0.31560 0.43750
C83 C 0.7982(11) 0.2904(9) 0.5657(14)
H123 H 0.79140 0.27740 0.61410
H124 H 0.77990 0.26210 0.52670
H125? H 0.76470 0.32330 0.54940
C84 C 0.8873(10) 0.3033(7) 0.5764(10)
H126 H 0.92170 0.27070 0.59520
H127 H 0.89520 0.31430 0.52700
C85 C 0.9126(8) 0.3473(6) 0.6313(8)
H128 H 0.87790 0.37960 0.61090
H129 H 0.90080 0.33640 0.67910
C86 C 0.9905(10) 0.3617(7) 0.6482(10)
H130 H 1.00180 0.37640 0.60190
H131 H 1.02590 0.32930 0.66520
C87 C 1.0126(11) 0.4056(8) 0.7122(11)
H132 H 0.97480 0.43660 0.69710
H133 H 1.06970 0.41790 0.72020
H134 H 1.00740 0.38990 0.75980
C88? C 0.9368(10) 0.3163(7) 0.6982(8)
H135? H 0.92300 0.29010 0.73070
C89? C 0.9952(9) 0.3572(7) 0.7271(9)
H136? H 1.01790 0.36020 0.78100
C90? C 1.0218(13) 0.3934(9) 0.6816(10)
H137? H 1.06000 0.42160 0.70360
C91? C 0.9909(11) 0.3876(8) 0.6024(10)
H138? H 1.01160 0.40940 0.56920
C92? C 0.9287(10) 0.3488(7) 0.5729(9)
H139? H 0.90550 0.34510 0.51910
C93? C 0.9007(12) 0.3158(9) 0.6216(10)
C94? C 0.8310(15) 0.278(1) 0.5866(15)
H140 H 0.83750 0.26310 0.53900
H141? H 0.77850 0.29790 0.57540
H142? H 0.83110 0.24820 0.62220
#END
