
###########################################################################
#
#                 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_QOKVES
_audit_creation_date 2009-03-02
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD QOKVES
_database_code_depnum_ccdc_archive 'CCDC 686196'
_chemical_formula_sum 'C84.28 H118.4 N5.38 O5.63 U1'
_chemical_formula_moiety
;
C79 H108 N4 O5 U1,0.63(C4 H10 O1),1.38(C2 H3 N1)
;
_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)-(2,4
,6-trimethylphenylcarbamato-O,O')-uranium(iv) diethyl ether acetonitrile 
solvate
;
_cell_volume   7631.718
_exptl_crystal_colour 'light green'
_exptl_crystal_density_diffrn 1.336
_exptl_crystal_description 'prism'
_exptl_crystal_preparation 'acetonitrile/ether'
_diffrn_ambient_temperature 100
_refine_special_details
;
Two C atoms from the diethyl ether solvent molecule are disordered over two 
sites with occupancies 0.624:0.376.
;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0499
_refine_ls_wR_factor_gt 0.0499
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,-1/2-y,-1/2+z
_cell_length_a 14.970(3)
_cell_length_b 24.531(4)
_cell_length_c 20.930(2)
_cell_angle_alpha 90
_cell_angle_beta 96.82(1)
_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 1.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
U1 U 0.27915(1) 0.32898(1) 0.57437(1)
O1 O 0.1652(2) 0.27196(13) 0.56344(15)
O2 O 0.2142(2) 0.40687(13) 0.57785(15)
O3 O 0.4248(2) 0.33893(13) 0.60547(15)
O4 O 0.2845(3) 0.34065(16) 0.69025(17)
O5 O 0.3230(3) 0.25841(16) 0.66035(18)
N1 N 0.1945(2) 0.33531(16) 0.45173(17)
N2 N 0.3509(3) 0.39997(16) 0.49235(19)
N3 N 0.3690(3) 0.28378(16) 0.49179(18)
N4 N 0.3485(3) 0.2799(2) 0.7665(2)
H1 H 0.35560 0.24490 0.77490
C1 C 0.1998(3) 0.39228(19) 0.4290(2)
H2 H 0.16660 0.41610 0.45620
H3 H 0.16970 0.39470 0.38430
C2 C 0.2952(3) 0.4130(2) 0.4307(2)
H4 H 0.32320 0.39660 0.39470
H5 H 0.29400 0.45310 0.42450
C3 C 0.4378(3) 0.3761(2) 0.4782(3)
H6 H 0.48150 0.37760 0.51760
H7 H 0.46210 0.39830 0.44480
C4 C 0.4285(3) 0.31741(19) 0.4553(2)
H8 H 0.40410 0.31720 0.40920
H9 H 0.48890 0.30050 0.45920
C5 C 0.2976(3) 0.2559(2) 0.4472(2)
H10 H 0.26190 0.23190 0.47270
H11 H 0.32660 0.23260 0.41700
C6 C 0.2348(3) 0.2959(2) 0.4089(2)
H12 H 0.26860 0.31620 0.37880
H13 H 0.18600 0.27550 0.38320
C7 C 0.0962(3) 0.32410(19) 0.4507(2)
H14 H 0.07230 0.34850 0.48230
H15 H 0.06590 0.33400 0.40760
C8 C 0.0705(3) 0.26693(19) 0.4649(2)
C9 C 0.1016(3) 0.2437(2) 0.5248(2)
C10 C 0.0657(3) 0.1933(2) 0.5426(2)
C11 C 0.0049(3) 0.1679(2) 0.4962(2)
H16 H -0.01970 0.13400 0.50740
C12 C -0.0228(3) 0.18823(19) 0.4348(2)
C13 C 0.0108(3) 0.23881(19) 0.4208(2)
H17 H -0.00750 0.25470 0.37990
C14 C 0.0911(3) 0.1664(2) 0.6085(2)
C15 C 0.0540(4) 0.0901(2) 0.6839(3)
H18 H 0.01220 0.05900 0.68830
C16 C 0.1098(3) 0.1787(2) 0.7298(2)
H19 H 0.10570 0.20570 0.76510
C17 C 0.2146(3) 0.1162(2) 0.6788(2)
H20 H 0.27780 0.10250 0.68130
C18 C 0.0297(3) 0.1174(2) 0.6181(3)
H21 H -0.03360 0.12990 0.61430
H22 H 0.03500 0.09030 0.58370
C19 C 0.0840(3) 0.2065(2) 0.6643(2)
H23 H 0.12430 0.23800 0.66010
H24 H 0.02160 0.22040 0.66200
C20 C 0.1887(3) 0.1445(2) 0.6138(2)
H25 H 0.19430 0.11840 0.57840
H26 H 0.23060 0.17520 0.60920
C21 C 0.0470(4) 0.1308(2) 0.7380(3)
H27 H 0.06420 0.11310 0.78010
H28 H -0.01570 0.14400 0.73660
C22 C 0.1510(4) 0.0687(2) 0.6864(3)
H29 H 0.16860 0.05010 0.72790
H30 H 0.15480 0.04190 0.65140
C23 C 0.2068(3) 0.1573(2) 0.7331(2)
H31 H 0.24840 0.18820 0.72910
H32 H 0.22410 0.13960 0.77520
C24 C -0.0881(3) 0.1552(2) 0.3876(2)
C25 C -0.0516(4) 0.0978(2) 0.3797(3)
H33 H 0.00680 0.10000 0.36300
H34 H -0.09390 0.07710 0.34950
H35 H -0.04410 0.07930 0.42150
C26 C -0.1797(4) 0.1513(2) 0.4140(3)
H36 H -0.22210 0.13090 0.38370
H37 H -0.20330 0.18800 0.41960
H38 H -0.17200 0.13250 0.45560
C27 C -0.1033(4) 0.1826(2) 0.3211(2)
H39 H -0.04540 0.18730 0.30440
H40 H -0.13160 0.21830 0.32500
H41 H -0.14260 0.15960 0.29150
C28 C 0.3710(3) 0.44957(19) 0.5329(2)
H42 H 0.41210 0.47290 0.51110
H43 H 0.40460 0.43770 0.57410
C29 C 0.2933(3) 0.4850(2) 0.5485(2)
C30 C 0.2183(3) 0.46185(19) 0.5725(2)
C31 C 0.1503(3) 0.49563(19) 0.5920(2)
C32 C 0.1643(3) 0.55220(19) 0.5899(2)
H44 H 0.11960 0.57560 0.60340
C33 C 0.2408(3) 0.57587(19) 0.5690(2)
C34 C 0.3030(3) 0.5410(2) 0.5471(2)
H45 H 0.35400 0.55600 0.53050
C35 C 0.0653(3) 0.47160(18) 0.6157(2)
C36 C 0.0060(3) 0.4110(2) 0.6994(2)
H46 H 0.02350 0.38890 0.73910
C37 C -0.0867(3) 0.48993(19) 0.6534(2)
H47 H -0.12960 0.51920 0.66310
C38 C -0.0667(3) 0.4078(2) 0.5858(2)
H48 H -0.09620 0.38360 0.55110
C39 C -0.0024(3) 0.51588(19) 0.6317(2)
H49 H 0.02650 0.53980 0.66630
H50 H -0.01950 0.53870 0.59320
C40 C 0.0905(3) 0.4378(2) 0.6777(2)
H51 H 0.13450 0.40920 0.66950
H52 H 0.11890 0.46180 0.71230
C41 C 0.0171(3) 0.4343(2) 0.5635(2)
H53 H -0.00090 0.45600 0.52410
H54 H 0.05900 0.40550 0.55260
C42 C -0.0605(3) 0.45573(19) 0.7141(2)
H55 H -0.11490 0.43890 0.72840
H56 H -0.03240 0.47940 0.74920
C43 C -0.1321(3) 0.4529(2) 0.6003(2)
H57 H -0.14990 0.47460 0.56100
H58 H -0.18700 0.43660 0.61430
C44 C -0.0387(3) 0.3742(2) 0.6462(2)
H59 H -0.09230 0.35650 0.66070
H60 H 0.00380 0.34520 0.63650
C45 C 0.2603(3) 0.6376(2) 0.5750(3)
C46 C 0.1758(3) 0.6703(2) 0.5845(3)
H61 H 0.19000 0.70940 0.58510
H62 H 0.15480 0.66000 0.62540
H63 H 0.12860 0.66260 0.54910
C47 C 0.2969(4) 0.6590(2) 0.5145(3)
H64 H 0.30990 0.69800 0.51940
H65 H 0.25190 0.65330 0.47710
H66 H 0.35220 0.63930 0.50820
C48 C 0.3305(4) 0.6456(2) 0.6335(3)
H67 H 0.34450 0.68450 0.63890
H68 H 0.38530 0.62550 0.62720
H69 H 0.30660 0.63200 0.67210
C49 C 0.4200(3) 0.2409(2) 0.5324(2)
H70 H 0.43820 0.21190 0.50360
H71 H 0.37890 0.22410 0.56050
C50 C 0.5024(3) 0.2609(2) 0.5738(2)
C51 C 0.5013(3) 0.3097(2) 0.6098(2)
C52 C 0.5815(3) 0.3266(2) 0.6485(2)
C53 C 0.6552(3) 0.2917(2) 0.6512(3)
H72 H 0.70830 0.30200 0.67770
C54 C 0.6566(3) 0.2424(2) 0.6176(3)
C55 C 0.5794(3) 0.2289(2) 0.5777(2)
H73 H 0.57900 0.19680 0.55230
C56 C 0.5883(3) 0.3820(2) 0.6843(2)
C57 C 0.5137(4) 0.4440(2) 0.7593(3)
H74 H 0.46220 0.44680 0.78540
C58 C 0.6803(4) 0.4454(2) 0.7619(3)
H75 H 0.73870 0.44930 0.79020
C59 C 0.5839(3) 0.4849(2) 0.6673(3)
H76 H 0.57890 0.51420 0.63380
C60 C 0.5117(3) 0.3887(2) 0.7261(3)
H77 H 0.45340 0.38430 0.69880
H78 H 0.51620 0.35960 0.75910
C61 C 0.6775(4) 0.3891(2) 0.7286(3)
H79 H 0.72860 0.38580 0.70290
H80 H 0.68320 0.35990 0.76150
C62 C 0.6026(4) 0.4500(3) 0.8033(3)
H81 H 0.60770 0.42110 0.83650
H82 H 0.60470 0.48580 0.82520
C63 C 0.5841(3) 0.4287(2) 0.6347(2)
H83 H 0.63660 0.42610 0.61020
H84 H 0.52900 0.42480 0.60390
C64 C 0.5060(4) 0.4893(2) 0.7072(3)
H85 H 0.44840 0.48550 0.67900
H86 H 0.50670 0.52560 0.72800
C65 C 0.6729(3) 0.4910(2) 0.7111(3)
H87 H 0.67530 0.52700 0.73250
H88 H 0.72390 0.48860 0.68510
C66 C 0.7423(4) 0.2070(2) 0.6239(3)
C67 C 0.7657(5) 0.1897(3) 0.6931(3)
H89 H 0.71370 0.17160 0.70830
H90 H 0.78200 0.22190 0.71980
H91 H 0.81670 0.16440 0.69630
C68 C 0.7289(4) 0.1554(2) 0.5829(3)
H92 H 0.67880 0.13420 0.59620
H93 H 0.78400 0.13340 0.58880
H94 H 0.71540 0.16540 0.53750
C69 C 0.8196(4) 0.2382(3) 0.5991(4)
H95 H 0.83500 0.26990 0.62670
H96 H 0.80110 0.25040 0.55490
H97 H 0.87210 0.21420 0.59980
C70 C 0.3172(4) 0.2943(2) 0.7040(3)
C71 C 0.3701(4) 0.3166(2) 0.8186(3)
C72 C 0.4568(4) 0.3152(2) 0.8512(3)
C73 C 0.4809(5) 0.3501(3) 0.9019(3)
H98 H 0.54030 0.34900 0.92360
C74 C 0.4189(5) 0.3869(3) 0.9215(3)
C75 C 0.3314(5) 0.3865(3) 0.8908(3)
H99 H 0.28840 0.41080 0.90510
C76 C 0.3047(4) 0.3511(3) 0.8393(3)
C77 C 0.5259(4) 0.2744(3) 0.8325(3)
H100 H 0.58580 0.28460 0.85310
H101 H 0.52570 0.27450 0.78570
H102 H 0.51060 0.23780 0.84670
C78 C 0.4474(7) 0.4264(4) 0.9765(4)
H103 H 0.51300 0.42590 0.98620
H104 H 0.42000 0.41520 1.01470
H105 H 0.42740 0.46330 0.96390
C79 C 0.2071(4) 0.3479(3) 0.8120(3)
H106 H 0.19290 0.31080 0.79680
H107 H 0.19550 0.37350 0.77600
H108 H 0.16930 0.35750 0.84550
N5 N 0.4263(3) 0.1388(2) 0.8001(3)
C80 C 0.4475(4) 0.1458(3) 0.7535(3)
C81 C 0.4741(6) 0.1544(4) 0.6883(4)
H109 H 0.48080 0.11900 0.66760
H110 H 0.53150 0.17410 0.69170
H111 H 0.42780 0.17580 0.66250
C82 C 0.7211(9) 0.0193(6) 0.7025(7)
H112 H 0.74330 0.02340 0.74820
H113 H 0.68840 -0.01520 0.69580
H114 H 0.68060 0.04960 0.68880
C83 C 0.8014(9) 0.0196(5) 0.6624(7)
H115 H 0.83450 0.05460 0.66850
H116 H 0.84350 -0.01040 0.67650
O6 O 0.7663(7) 0.0126(3) 0.5953(5)
C84 C 0.8355(9) 0.0091(5) 0.5563(6)
H117 H 0.87360 -0.02330 0.56720
H118 H 0.87360 0.04220 0.56020
C85 C 0.7815(9) 0.0040(5) 0.4857(6)
H119 H 0.82430 0.00030 0.45400
H120 H 0.74470 0.03670 0.47620
H121 H 0.74240 -0.02820 0.48390
C86? C 0.6445(11) 0.0298(7) 0.6858(8)
C87? C 0.7086(11) 0.0074(8) 0.7403(9)
H122? H 0.68560 0.01510 0.78130
H123? H 0.76770 0.02450 0.74000
H124? H 0.71440 -0.03210 0.73510
#END
