
###########################################################################
#
#                 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
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#  research purposes only.  It may contain copyright material of the CCDC
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#  retrieval see <www.ccdc.cam.ac.uk>. Bona fide researchers may freely 
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data_CSD_CIF_QOKVAO
_audit_creation_date 2009-03-02
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD QOKVAO
_database_code_depnum_ccdc_archive 'CCDC 686195'
_chemical_formula_sum 'C69 H110 N4 O7 U1'
_chemical_formula_moiety
;
C61 H90 N4 O5 U1,2(C4 H10 O1)
;
_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
;
(N,N',N''-tris(3,5-di-t-butyl-2-oxobenzyl)-1,4,7-triazacyclononane)-(2,4,6-tri
methylphenylcarbamato-O)-uranium(iv)diethyl ether solvate
;
_cell_volume   7110.768
_exptl_crystal_colour 'violet'
_exptl_crystal_density_diffrn 1.257
_exptl_special_details
;
magnetic properties

;
_exptl_crystal_description 'prism'
_exptl_crystal_preparation 'ether/pentane'
_diffrn_ambient_temperature 200
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0323
_refine_ls_wR_factor_gt 0.0323
_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 15.342(2)
_cell_length_b 17.744(1)
_cell_length_c 26.201(3)
_cell_angle_alpha 90
_cell_angle_beta 94.49(2)
_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 0.68
U 1.64
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
U1 U 0.69271(1) 0.66731(1) 0.29177(0)
O1 O 0.80658(16) 0.64095(13) 0.34443(9)
O2 O 0.57791(16) 0.71799(13) 0.32011(9)
O3 O 0.65748(15) 0.61148(13) 0.21900(9)
O4 O 0.64086(17) 0.56297(14) 0.32569(10)
O5 O 0.6665(2) 0.44317(16) 0.30709(13)
N1 N 0.77685(18) 0.79474(15) 0.31776(10)
N2 N 0.64761(18) 0.78902(15) 0.23268(10)
N3 N 0.80758(18) 0.70582(16) 0.22783(11)
N4 N 0.5701(3) 0.47155(18) 0.36324(15)
H1 H 0.54710 0.50810 0.38050
C1 C 0.7150(2) 0.85874(18) 0.30795(13)
H2 H 0.74500 0.90650 0.31810
H3 H 0.66500 0.85250 0.32930
C2 C 0.6812(2) 0.86342(19) 0.25224(13)
H4 H 0.63370 0.90120 0.24830
H5 H 0.72890 0.88040 0.23160
C3 C 0.6804(2) 0.7730(2) 0.18184(12)
H6 H 0.66650 0.81620 0.15870
H7 H 0.65010 0.72800 0.16680
C4 C 0.7786(2) 0.7593(2) 0.18568(13)
H8 H 0.79540 0.73870 0.15270
H9 H 0.80920 0.80800 0.19160
C5 C 0.8830(2) 0.7379(2) 0.26020(13)
H10 H 0.92960 0.75220 0.23800
H11 H 0.90700 0.69870 0.28430
C6 C 0.8577(2) 0.80648(19) 0.29050(13)
H12 H 0.90660 0.81930 0.31590
H13 H 0.84860 0.84980 0.26690
C7 C 0.7961(2) 0.79082(18) 0.37446(13)
H14 H 0.74260 0.77350 0.38980
H15 H 0.80880 0.84250 0.38720
C8 C 0.8702(2) 0.74073(18) 0.39354(12)
C9 C 0.8710(2) 0.66528(19) 0.37881(12)
C10 C 0.9378(2) 0.61713(19) 0.39990(14)
C11 C 1.0003(3) 0.6490(2) 0.43470(14)
H16 H 1.04550 0.61710 0.44920
C12 C 1.0015(2) 0.7241(2) 0.44979(13)
C13 C 0.9348(2) 0.76934(19) 0.42833(13)
H17 H 0.93320 0.82110 0.43760
C14 C 0.9402(3) 0.5329(2) 0.38663(15)
C15 C 1.0195(3) 0.4926(2) 0.41285(19)
H18 H 1.01910 0.49820 0.45000
H19 H 1.07320 0.51480 0.40140
H20 H 1.01720 0.43900 0.40390
C16 C 0.9459(4) 0.5234(3) 0.32871(17)
H21 H 0.89120 0.54050 0.31050
H22 H 0.95530 0.47010 0.32090
H23 H 0.99470 0.55330 0.31780
C17 C 0.8585(3) 0.4948(2) 0.4026(2)
H24 H 0.80680 0.52170 0.38770
H25 H 0.85880 0.49540 0.44000
H26 H 0.85690 0.44250 0.39050
C18 C 1.0738(3) 0.7531(2) 0.48873(16)
C19 C 1.0613(4) 0.8363(3) 0.5015(2)
H27 H 1.00420 0.84330 0.51520
H28 H 1.06410 0.86660 0.47030
H29 H 1.10760 0.85240 0.52700
C20 C 1.0729(4) 0.7094(3) 0.53836(18)
H30 H 1.01560 0.71490 0.55210
H31 H 1.11840 0.72910 0.56320
H32 H 1.08410 0.65600 0.53190
C21 C 1.1623(3) 0.7439(3) 0.4669(2)
H33 H 1.17260 0.69040 0.46020
H34 H 1.20830 0.76280 0.49160
H35 H 1.16280 0.77240 0.43490
C22 C 0.5500(2) 0.7902(2) 0.22633(13)
H36 H 0.52920 0.73900 0.21670
H37 H 0.53160 0.82440 0.19760
C23 C 0.5058(2) 0.81489(19) 0.27274(14)
C24 C 0.5171(2) 0.77293(19) 0.31773(14)
C25 C 0.4658(2) 0.7874(2) 0.35864(14)
C26 C 0.4119(3) 0.8507(2) 0.35406(16)
H38 H 0.37880 0.86290 0.38210
C27 C 0.4033(3) 0.8969(2) 0.31149(16)
C28 C 0.4498(2) 0.8763(2) 0.27032(15)
H39 H 0.44300 0.90510 0.23970
C29 C 0.4675(3) 0.7345(2) 0.40479(16)
C30 C 0.3986(4) 0.7563(3) 0.4412(2)
H40 H 0.41260 0.80600 0.45600
H41 H 0.39810 0.71890 0.46870
H42 H 0.34090 0.75800 0.42230
C31 C 0.5579(3) 0.7348(3) 0.43461(18)
H43 H 0.57330 0.78650 0.44490
H44 H 0.60160 0.71510 0.41280
H45 H 0.55620 0.70310 0.46510
C32 C 0.4463(3) 0.6544(3) 0.3866(2)
H46 H 0.38750 0.65310 0.36910
H47 H 0.44890 0.62030 0.41610
H48 H 0.48900 0.63830 0.36290
C33 C 0.3459(4) 0.9680(3) 0.3089(2)
C34 C 0.3154(5) 0.9920(4) 0.3583(3)
H49 H 0.29160 1.04320 0.35500
H50 H 0.36450 0.99130 0.38450
H51 H 0.26980 0.95750 0.36810
C35 C 0.4081(5) 1.0387(4) 0.2985(3)
H52 H 0.43200 1.03260 0.26510
H53 H 0.45610 1.04110 0.32540
H54 H 0.37390 1.08540 0.29860
C36 C 0.2861(5) 0.9684(4) 0.2633(3)
H55 H 0.24450 0.92680 0.26490
H56 H 0.31920 0.96240 0.23300
H57 H 0.25440 1.01640 0.26100
C37 C 0.8366(2) 0.6315(2) 0.20809(14)
H58 H 0.84600 0.59640 0.23740
H59 H 0.89370 0.63870 0.19360
C38 C 0.7746(2) 0.5947(2) 0.16776(13)
C39 C 0.6867(2) 0.58379(19) 0.17572(13)
C40 C 0.6317(2) 0.54517(19) 0.13887(14)
C41 C 0.6699(3) 0.51838(19) 0.09560(14)
H60 H 0.63370 0.49160 0.07070
C42 C 0.7565(3) 0.5283(2) 0.08668(14)
C43 C 0.8084(3) 0.5676(2) 0.12362(14)
H61 H 0.86830 0.57620 0.11850
C44 C 0.5338(3) 0.5342(2) 0.14526(16)
C45 C 0.4887(3) 0.4851(3) 0.1030(2)
H62 H 0.49850 0.50670 0.06950
H63 H 0.42580 0.48320 0.10710
H64 H 0.51290 0.43400 0.10530
C46 C 0.5184(3) 0.4962(3) 0.19655(19)
H65 H 0.54390 0.52730 0.22480
H66 H 0.54610 0.44640 0.19800
H67 H 0.45550 0.49060 0.19960
C47 C 0.4877(3) 0.6108(2) 0.14241(18)
H68 H 0.49950 0.63620 0.11040
H69 H 0.50960 0.64190 0.17160
H70 H 0.42460 0.60350 0.14340
C48 C 0.7957(3) 0.4999(2) 0.03795(15)
C49 C 0.8726(5) 0.4482(4) 0.0529(2)
H71 H 0.85440 0.40930 0.07640
H72 H 0.92050 0.47780 0.06980
H73 H 0.89240 0.42430 0.02220
C50 C 0.7316(5) 0.4554(4) 0.0037(2)
H74 H 0.68150 0.48740 -0.00730
H75 H 0.71130 0.41180 0.02250
H76 H 0.76000 0.43790 -0.02630
C51 C 0.8271(4) 0.5667(3) 0.00825(19)
H77 H 0.77660 0.59620 -0.00560
H78 H 0.85990 0.54870 -0.02000
H79 H 0.86500 0.59850 0.03110
C52 C 0.6302(2) 0.49128(19) 0.32935(13)
C53 C 0.5421(3) 0.3968(2) 0.37265(16)
C54 C 0.5921(3) 0.3503(2) 0.40560(16)
C55 C 0.5612(3) 0.2786(2) 0.41559(17)
H80 H 0.59590 0.24620 0.43780
C56 C 0.4826(3) 0.2532(3) 0.39442(18)
C57 C 0.4381(4) 0.2977(4) 0.3603(2)
H81 H 0.38580 0.27890 0.34310
C58 C 0.4653(4) 0.3710(3) 0.3490(2)
C59 C 0.6790(4) 0.3755(3) 0.4299(2)
H82 H 0.70140 0.33780 0.45500
H83 H 0.67210 0.42390 0.44720
H84 H 0.72030 0.38130 0.40350
C60 C 0.4481(4) 0.1766(3) 0.4090(3)
H85 H 0.39510 0.16480 0.38710
H86 H 0.43440 0.17750 0.44490
H87 H 0.49270 0.13820 0.40440
C61 C 0.4107(5) 0.4231(5) 0.3141(4)
H88 H 0.43670 0.47360 0.31540
H89 H 0.35120 0.42550 0.32510
H90 H 0.40880 0.40400 0.27890
C62 C 0.1926(6) 0.2370(6) 0.3107(4)
H91 H 0.23580 0.21070 0.33380
H92 H 0.13370 0.22560 0.32040
H93 H 0.20280 0.29150 0.31310
C63 C 0.2008(5) 0.2125(6) 0.2586(4)
H94 H 0.18630 0.15830 0.25500
H95 H 0.16040 0.24130 0.23460
O6 O 0.2876(4) 0.2251(4) 0.2478(2)
C64 C 0.3037(6) 0.2072(7) 0.1976(4)
H96 H 0.26030 0.23310 0.17370
H97 H 0.29670 0.15220 0.19230
C65 C 0.3925(6) 0.2299(8) 0.1863(4)
H98 H 0.39250 0.28340 0.17700
H99 H 0.41110 0.19980 0.15780
H100 H 0.43290 0.22170 0.21660
C66 C 0.7939(11) 0.7405(10) 0.5444(7)
H101 H 0.73500 0.76210 0.54350
H102 H 0.83120 0.77300 0.52510
H103 H 0.81840 0.73670 0.58000
C67 C 0.7894(15) 0.6652(11) 0.5212(9)
H104 H 0.77170 0.66950 0.48420
H105 H 0.84780 0.64120 0.52520
O7 O 0.7323(11) 0.6231(10) 0.5435(7)
C68 C 0.7188(15) 0.5507(12) 0.5294(11)
H106 H 0.75650 0.51720 0.55180
H107 H 0.73400 0.54360 0.49370
C69 C 0.6267(14) 0.5316(11) 0.5335(9)
H108 H 0.59290 0.57800 0.53690
H109 H 0.62140 0.49970 0.56360
H110 H 0.60420 0.50450 0.50260
#END
