
###########################################################################
#
#                 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_QOKTIU
_audit_creation_date 2009-03-02
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD QOKTIU
_database_code_depnum_ccdc_archive 'CCDC 686191'
_chemical_formula_sum 'C66 H114 N3 O4 U1'
_chemical_formula_moiety
;
C51 H78 N3 O4 U1,3(C5 H12)
;
_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)-oxo-uraniu
m(v) n-pentane solvate
;
_cell_volume   3015.915
_exptl_crystal_colour 'orange'
_exptl_crystal_density_diffrn 1.378
_exptl_special_details
;
magnetic properties

;
_exptl_crystal_description 'needle'
_exptl_crystal_preparation 'n-pentane'
_diffrn_ambient_temperature 100
_diffrn_special_details
;
twin

;
_refine_special_details
;
The n-pentane molecule is disordered over two sites with occupancies 
0.67:0.33.
;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0359
_refine_ls_wR_factor_gt 0.0359
_symmetry_cell_setting hexagonal
_symmetry_space_group_name_H-M 'P 63'
_symmetry_Int_Tables_number 173
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -y,x-y,z
3 -x+y,-x,z
4 -x,-y,1/2+z
5 y,-x+y,1/2+z
6 x-y,x,1/2+z
_cell_length_a 14.841(2)
_cell_length_b 14.841(2)
_cell_length_c 15.8111(8)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
O 0.64
U 1.60
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
U1 U 0.00000 1.00000 -0.02769(9)
O1 O -0.0287(4) 0.8397(4) -0.0382(5)
N1 N 0.0830(5) 0.9572(5) 0.1059(4)
C1 C 0.0077(6) 0.8866(6) 0.1722(5)
H1 H 0.01710 0.92720 0.22450
H2 H 0.02350 0.83090 0.18580
C2 C 0.1621(6) 1.0580(6) 0.1437(5)
H3 H 0.21700 1.09820 0.10140
H4 H 0.19510 1.04430 0.19270
C3 C 0.1406(6) 0.9074(6) 0.0686(5)
H5 H 0.17820 0.94740 0.01770
H6 H 0.19340 0.91370 0.11000
C4 C 0.0766(6) 0.7964(6) 0.0443(5)
C5 C -0.0077(5) 0.7663(6) -0.0119(5)
C6 C -0.0648(6) 0.6602(6) -0.0378(8)
C7 C -0.0378(8) 0.5921(7) -0.0033(6)
H7 H -0.07650 0.52120 -0.01990
C8 C 0.0436(9) 0.6206(7) 0.0551(6)
C9 C 0.0974(7) 0.7228(7) 0.0757(6)
H8 H 0.15340 0.74490 0.11450
C10 C -0.1513(7) 0.6237(6) -0.1055(5)
C11 C -0.1052(8) 0.6860(7) -0.1879(6)
H9 H -0.05060 0.67310 -0.20910
H10 H -0.07550 0.76040 -0.17640
H11 H -0.16030 0.66390 -0.23050
C12 C -0.2387(8) 0.6432(9) -0.0765(8)
H12 H -0.26590 0.60880 -0.02190
H13 H -0.29470 0.61490 -0.11850
H14 H -0.21120 0.71810 -0.07040
C13 C -0.2017(8) 0.5083(7) -0.1270(6)
H15 H -0.22680 0.46710 -0.07500
H16 H -0.15030 0.49470 -0.15420
H17 H -0.26030 0.48890 -0.16560
C14 C 0.0685(11) 0.5376(9) 0.0840(8)
C15 C 0.1039(15) 0.4985(11) 0.0152(9)
H18 H 0.16800 0.55560 -0.00870
H19 H 0.05020 0.46910 -0.02870
H20 H 0.11740 0.44440 0.03660
C16 C 0.1515(11) 0.5796(10) 0.1512(8)
H21 H 0.21600 0.63640 0.12760
H22 H 0.16360 0.52400 0.17090
H23 H 0.12870 0.60570 0.19870
C17 C -0.0270(13) 0.4430(11) 0.1159(9)
H24 H -0.07960 0.41490 0.07110
H25 H -0.05460 0.46180 0.16480
H26 H -0.00910 0.39020 0.13270
O2 O 0.00000 1.00000 -0.1445(5)
C18 C 0.5722(14) 0.8231(13) 0.8488(9)
C19 C 0.6664(13) 0.7974(12) 0.8312(10)
C20 C 0.6180(14) 0.7271(14) 0.7566(10)
C21 C 0.5759(16) 0.7323(16) 0.6790(12)
C22 C 0.626(2) 0.814(2) 0.6083(17)
C23? C 0.366(3) 0.667(5) 0.577(2)
C24? C 0.460(3) 0.722(3) 0.637(3)
C25? C 0.538(3) 0.806(3) 0.6986(19)
C26? C 0.528(3) 0.848(2) 0.785(2)
C27? C 0.437(2) 0.748(2) 0.8202(19)
O1A O 0.1603(4) 1.1316(4) -0.0382(5)
O1B O -0.1316(4) 1.0287(4) -0.0382(5)
N1A N 0.0428(5) 1.1258(5) 0.1059(4)
N1B N -0.1258(5) 0.9170(5) 0.1059(4)
C1B C -0.1211(6) 0.9923(6) 0.1722(5)
C1A C 0.1134(6) 1.1211(6) 0.1722(5)
H1B H -0.08990 0.98290 0.22450
H1A H 0.07280 1.08990 0.22450
H2B H -0.19260 0.97650 0.18580
H2A H 0.16910 1.19260 0.18580
C2A C -0.0580(6) 1.1041(6) 0.1437(5)
C2B C -0.1041(6) 0.8379(6) 0.1437(5)
H3B H -0.11880 0.78300 0.10140
H3A H -0.09820 1.11880 0.10140
H4B H -0.15080 0.80490 0.19270
H4A H -0.04430 1.15080 0.19270
C3A C 0.0926(6) 1.2332(6) 0.0686(5)
C3B C -0.2332(6) 0.8594(6) 0.0686(5)
H5B H -0.23080 0.82180 0.01770
H5A H 0.05260 1.23080 0.01770
H6B H -0.27970 0.80660 0.11000
H6A H 0.08630 1.27970 0.11000
C4A C 0.2036(6) 1.2802(6) 0.0443(5)
C4B C -0.2802(6) 0.9234(6) 0.0443(5)
C5A C 0.2337(5) 1.2260(6) -0.0119(5)
C5B C -0.2260(5) 1.0077(6) -0.0119(5)
C6B C -0.2750(6) 1.0648(6) -0.0378(8)
C6A C 0.3398(6) 1.2750(6) -0.0378(8)
C7B C -0.3701(8) 1.0378(7) -0.0033(6)
C7A C 0.4079(8) 1.3701(7) -0.0033(6)
H7B H -0.40230 1.07650 -0.01990
H7A H 0.47880 1.40230 -0.01990
C8B C -0.4230(9) 0.9564(7) 0.0551(6)
C8A C 0.3794(9) 1.4230(7) 0.0551(6)
C9B C -0.3746(7) 0.9026(7) 0.0757(6)
C9A C 0.2772(7) 1.3746(7) 0.0757(6)
H8B H -0.40850 0.84660 0.11450
H8A H 0.25510 1.40850 0.11450
C10B C -0.2250(7) 1.1513(6) -0.1055(5)
C10A C 0.3763(7) 1.2250(6) -0.1055(5)
C11B C -0.2088(8) 1.1052(7) -0.1879(6)
C11A C 0.3140(8) 1.2088(7) -0.1879(6)
H9B H -0.27630 1.05060 -0.20910
H9A H 0.32690 1.27630 -0.20910
H10B H -0.16410 1.07550 -0.17640
H10A H 0.23960 1.16410 -0.17640
H11B H -0.17580 1.16030 -0.23050
H11A H 0.33610 1.17580 -0.23050
C12B C -0.1181(8) 1.2387(9) -0.0765(8)
C12A C 0.3568(8) 1.1181(9) -0.0765(8)
H12B H -0.12530 1.26590 -0.02190
H12A H 0.39120 1.12530 -0.02190
H13B H -0.09040 1.29470 -0.11850
H13A H 0.38510 1.09040 -0.11850
H14B H -0.07070 1.21120 -0.07040
H14A H 0.28190 1.07070 -0.07040
C13B C -0.2900(8) 1.2017(7) -0.1270(6)
C13A C 0.4917(8) 1.2900(7) -0.1270(6)
H15B H -0.30610 1.22680 -0.07500
H15A H 0.53290 1.30610 -0.07500
H16B H -0.35500 1.15030 -0.15420
H16A H 0.50530 1.35500 -0.15420
H17B H -0.25080 1.26030 -0.16560
H17A H 0.51110 1.25080 -0.16560
C14B C -0.5309(11) 0.9315(9) 0.0840(8)
C14A C 0.4624(11) 1.5309(9) 0.0840(8)
C15B C -0.6054(15) 0.8961(11) 0.0152(9)
C15A C 0.5015(15) 1.6054(11) 0.0152(9)
H18B H -0.61240 0.83200 -0.00870
H18A H 0.44440 1.61240 -0.00870
H19B H -0.58110 0.94980 -0.02870
H19A H 0.53090 1.58110 -0.02870
H20B H -0.67300 0.88260 0.03660
H20A H 0.55560 1.67300 0.03660
C16B C -0.5719(11) 0.8485(10) 0.1512(8)
C16A C 0.4204(11) 1.5719(10) 0.1512(8)
H21B H -0.57960 0.78400 0.12760
H21A H 0.36360 1.57960 0.12760
H22B H -0.63960 0.83640 0.17090
H22A H 0.47600 1.63960 0.17090
H23B H -0.52300 0.87130 0.19870
H23A H 0.39430 1.52300 0.19870
C17B C -0.5300(13) 1.0270(11) 0.1159(9)
C17A C 0.5570(13) 1.5300(11) 0.1159(9)
H24B H -0.50550 1.07960 0.07110
H24A H 0.58510 1.50550 0.07110
H25B H -0.48360 1.05460 0.16480
H25A H 0.53820 1.48360 0.16480
H26B H -0.60070 1.00910 0.13270
H26A H 0.60980 1.60070 0.13270
#END
