
###########################################################################
#
#                 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_BIDMEH
_audit_creation_date 2005-01-20
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD BIDMEH
_database_code_depnum_ccdc_archive 'CCDC 244304'
_chemical_formula_sum 'C72 H102 Cl6 N6 O3 U1'
_chemical_formula_moiety
;
C69 H96 N6 O3 U1,3(C1 H2 Cl2)
;
_journal_coden_Cambridge 38
_journal_volume 305
_journal_year 2004
_journal_page_first 1757
_journal_name_full 'Science '
loop_
_publ_author_name
"I.Castro-Rodriguez"
"H.Nakai"
"L.N.Zakharov"
"A.L.Rheingold"
"K.Meyer"
_chemical_name_systematic
;
(1,4,7-tris(3-(Adamantyl)-5-t-butyl-2-oxybenzyl)-1,4,7-triazacyclononane)-azid
o-uranium(iv) dichloromethane solvate
;
_cell_volume   7053.743
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 1.46
_exptl_crystal_description 'needle'
_exptl_crystal_preparation 'dichloromethane/diethyl ether'
_diffrn_ambient_temperature 100
_diffrn_special_details
;
crystal is a racemic twin with enantiomeric ratio 2

;
_refine_special_details
;
Two solvent Cl atoms are disordered over two sites with occupancies 
0.7622:0.2378.
;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0529
_refine_ls_wR_factor_gt 0.0529
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P 21 21 21'
_symmetry_Int_Tables_number 19
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,-y,1/2+z
3 -x,1/2+y,1/2-z
4 1/2+x,1/2-y,-z
_cell_length_a 10.7294(6)
_cell_length_b 23.0272(13)
_cell_length_c 28.5498(17)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
N 0.68
O 0.68
U 1.61
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
U1 U 0.70382(1) 0.58627(1) 0.76382(0)
O1 O 0.7298(2) 0.59977(10) 0.68920(7)
O2 O 0.7696(2) 0.65276(10) 0.81065(8)
O3 O 0.6898(2) 0.49708(10) 0.78463(8)
N1 N 0.4880(3) 0.56503(13) 0.72081(9)
N2 N 0.5491(3) 0.67654(12) 0.76305(11)
N3 N 0.5139(3) 0.57403(13) 0.82227(10)
N4 N 0.9182(3) 0.56163(13) 0.76025(12)
N5 N 1.0182(3) 0.54645(13) 0.75931(12)
N6 N 1.1210(4) 0.53282(19) 0.75959(18)
C1 C 0.4090(4) 0.61729(15) 0.71129(12)
H1 H 0.33720 0.61760 0.73310
H2 H 0.37620 0.61520 0.67890
C2 C 0.4830(4) 0.67291(16) 0.71724(13)
H3 H 0.54500 0.67570 0.69170
H4 H 0.42580 0.70640 0.71440
C3 C 0.4590(4) 0.67778(17) 0.80350(12)
H5 H 0.45880 0.71720 0.81740
H6 H 0.37400 0.66970 0.79170
C4 C 0.4908(4) 0.63460(16) 0.84060(13)
H7 H 0.42180 0.63320 0.86360
H8 H 0.56640 0.64800 0.85730
C5 C 0.3995(4) 0.54891(17) 0.80083(13)
H9 H 0.33520 0.57960 0.79880
H10 H 0.36710 0.51810 0.82170
C6 C 0.4197(3) 0.52378(16) 0.75289(12)
H11 H 0.33790 0.51400 0.73890
H12 H 0.46820 0.48740 0.75570
C7 C 0.5131(4) 0.53418(17) 0.67527(13)
H13 H 0.56860 0.50080 0.68170
H14 H 0.43320 0.51840 0.66340
C8 C 0.5702(3) 0.56965(14) 0.63770(12)
C9 C 0.5196(4) 0.57049(16) 0.59356(13)
H15 H 0.44230 0.55130 0.58850
C10 C 0.5774(3) 0.59858(14) 0.55531(12)
C11 C 0.6928(4) 0.62351(15) 0.56448(11)
H16 H 0.73580 0.64120 0.53920
C12 C 0.7498(3) 0.62422(16) 0.60851(12)
C13 C 0.6837(3) 0.59878(14) 0.64486(11)
C14 C 0.5182(4) 0.59934(16) 0.50635(12)
C15 C 0.4732(5) 0.66360(19) 0.49682(14)
H17 H 0.43250 0.66560 0.46610
H18 H 0.54510 0.68980 0.49720
H19 H 0.41390 0.67530 0.52120
C16 C 0.6118(4) 0.5821(2) 0.46925(12)
H20 H 0.57000 0.57940 0.43880
H21 H 0.64810 0.54430 0.47730
H22 H 0.67800 0.61130 0.46760
C17 C 0.4051(4) 0.56106(18) 0.50199(13)
H23 H 0.42710 0.52120 0.51070
H24 H 0.37530 0.56170 0.46960
H25 H 0.33940 0.57540 0.52280
C18 C 0.8818(4) 0.64900(16) 0.61629(12)
C19 C 0.9399(4) 0.67289(18) 0.57026(13)
H26 H 0.94380 0.64150 0.54660
H27 H 0.88670 0.70430 0.55760
C20 C 0.9682(4) 0.60033(17) 0.63473(13)
H28 H 0.93360 0.58460 0.66430
H29 H 0.97120 0.56840 0.61160
C21 C 0.8799(4) 0.70024(17) 0.65200(12)
H30 H 0.82750 0.73220 0.63970
H31 H 0.84330 0.68700 0.68200
C22 C 1.0109(4) 0.72209(18) 0.66027(13)
H32 H 1.00780 0.75400 0.68400
C23 C 1.1006(4) 0.62295(18) 0.64357(14)
H33 H 1.15460 0.59080 0.65560
C24 C 1.0724(4) 0.6965(2) 0.57960(13)
H34 H 1.10860 0.71140 0.54960
C25 C 1.0681(4) 0.74581(17) 0.61553(12)
H35 H 1.15330 0.76040 0.62180
H36 H 1.01720 0.77840 0.60340
C26 C 1.1543(4) 0.6470(2) 0.59838(15)
H37 H 1.15950 0.61570 0.57470
H38 H 1.23970 0.66170 0.60410
C27 C 1.0936(4) 0.67201(18) 0.67987(13)
H39 H 1.17840 0.68680 0.68660
H40 H 1.05740 0.65710 0.70940
C28 C 0.6247(3) 0.73048(15) 0.76279(14)
H41 H 0.57020 0.76320 0.75340
H42 H 0.69020 0.72650 0.73850
C29 C 0.6861(4) 0.74583(15) 0.80808(10)
C30 C 0.6728(3) 0.80281(17) 0.82700(12)
H43 H 0.61870 0.82990 0.81220
C31 C 0.7382(3) 0.81888(16) 0.86673(12)
C32 C 0.8195(3) 0.77870(16) 0.88611(12)
H44 H 0.86790 0.79020 0.91240
C33 C 0.8339(3) 0.72239(17) 0.86909(12)
C34 C 0.7665(3) 0.70703(17) 0.82956(12)
C35 C 0.7213(4) 0.88063(16) 0.88692(11)
C36 C 0.5800(4) 0.89110(19) 0.89701(15)
H45 H 0.56850 0.93010 0.91010
H46 H 0.55010 0.86210 0.91950
H47 H 0.53270 0.88770 0.86780
C37 C 0.7645(4) 0.92615(15) 0.84995(13)
H48 H 0.85390 0.92140 0.84400
H49 H 0.74860 0.96540 0.86190
H50 H 0.71820 0.92030 0.82070
C38 C 0.7962(5) 0.89036(17) 0.93149(12)
H51 H 0.88490 0.88450 0.92490
H52 H 0.76900 0.86270 0.95550
H53 H 0.78280 0.93010 0.94270
C39 C 0.9286(4) 0.68000(17) 0.89151(13)
C40 C 1.0262(4) 0.66051(17) 0.85386(13)
H54 H 0.98220 0.64300 0.82680
H55 H 1.07260 0.69490 0.84250
C41 C 0.8597(4) 0.62714(17) 0.91100(13)
H56 H 0.80970 0.60890 0.88580
H57 H 0.80210 0.63960 0.93620
C42 C 1.0029(4) 0.70620(17) 0.93186(13)
H58 H 1.04710 0.74120 0.92060
H59 H 0.94450 0.71840 0.95680
C43 C 1.0974(5) 0.6639(2) 0.95232(15)
H60 H 1.14380 0.68340 0.97830
C44 C 1.1170(4) 0.6168(2) 0.87400(14)
H61 H 1.17610 0.60420 0.84890
C45 C 0.9548(4) 0.5818(2) 0.93101(14)
H62 H 0.90870 0.54690 0.94260
C46 C 1.0468(4) 0.56347(18) 0.89293(15)
H63 H 1.00130 0.54430 0.86700
H64 H 1.10720 0.53530 0.90600
C47 C 1.0256(4) 0.61063(17) 0.97222(13)
H65 H 1.08470 0.58270 0.98640
H66 H 0.96600 0.62330 0.99670
C48 C 1.1908(5) 0.64443(19) 0.91422(14)
H67 H 1.23860 0.67830 0.90260
H68 H 1.25030 0.61590 0.92740
C49 C 0.5608(4) 0.53725(16) 0.86163(13)
H69 H 0.64360 0.55210 0.87110
H70 H 0.50410 0.54230 0.88870
C50 C 0.5725(4) 0.47458(18) 0.85206(13)
C51 C 0.5228(4) 0.43341(16) 0.88204(13)
H71 H 0.47440 0.44620 0.90790
C52 C 0.5410(4) 0.37375(17) 0.87584(12)
C53 C 0.6111(3) 0.35675(17) 0.83641(13)
H72 H 0.62240 0.31640 0.83090
C54 C 0.6647(3) 0.39561(16) 0.80519(12)
C55 C 0.6431(4) 0.45697(16) 0.81347(13)
C56 C 0.4924(4) 0.32846(17) 0.91084(12)
C57 C 0.4460(6) 0.2743(2) 0.88578(17)
H73 H 0.37250 0.28400 0.86690
H74 H 0.42370 0.24470 0.90890
H75 H 0.51190 0.25930 0.86530
C58 C 0.5979(4) 0.31171(19) 0.94310(14)
H76 H 0.66920 0.29860 0.92450
H77 H 0.57060 0.28020 0.96380
H78 H 0.62220 0.34540 0.96200
C59 C 0.3886(5) 0.3528(2) 0.9423(2)
H79 H 0.37590 0.32680 0.96900
H80 H 0.31120 0.35580 0.92430
H81 H 0.41270 0.39140 0.95360
C60 C 0.7393(3) 0.37628(15) 0.76308(14)
C61 C 0.7460(4) 0.30910(17) 0.75980(15)
H82 H 0.78660 0.29350 0.78830
H83 H 0.66060 0.29300 0.75810
C62 C 0.8745(3) 0.39930(15) 0.76490(14)
H84 H 0.87330 0.44220 0.76740
H85 H 0.91670 0.38370 0.79300
C63 C 0.6759(3) 0.39676(17) 0.71679(13)
H86 H 0.59170 0.37950 0.71460
H87 H 0.66660 0.43950 0.71740
C64 C 0.7520(3) 0.37925(17) 0.67377(13)
H88 H 0.71050 0.39420 0.64480
C65 C 0.9468(4) 0.38166(17) 0.72141(13)
H89 H 1.03310 0.39790 0.72330
C66 C 0.8198(5) 0.2902(2) 0.71650(16)
H90 H 0.82380 0.24680 0.71530
C67 C 0.7595(4) 0.31295(18) 0.67164(14)
H91 H 0.67470 0.29650 0.66830
H92 H 0.80940 0.30090 0.64420
C68 C 0.9536(4) 0.31523(18) 0.71893(15)
H93 H 0.99690 0.30000 0.74700
H94 H 1.00130 0.30330 0.69080
C69 C 0.8833(4) 0.40425(17) 0.67715(13)
H95 H 0.87920 0.44720 0.67810
H96 H 0.93220 0.39270 0.64930
C70 C 0.5440(6) 0.7341(2) 0.9452(2)
H97 H 0.58470 0.72990 0.91430
H98 H 0.59640 0.75960 0.96490
C71 C 0.2179(5) 0.4126(2) 0.82365(15)
H99 H 0.17910 0.44730 0.80930
H100 H 0.29160 0.42580 0.84160
Cl1 Cl 0.3915(3) 0.76568(11) 0.93811(9)
Cl2 Cl 0.5296(2) 0.66691(12) 0.97129(7)
Cl3 Cl 0.11047(17) 0.38117(11) 0.86282(6)
Cl4 Cl 0.26575(19) 0.36814(10) 0.78090(6)
Cl5? Cl 0.1514(5) 0.4348(3) 0.85181(18)
Cl6? Cl 0.2173(5) 0.33593(18) 0.79521(14)
Cl7 Cl 0.7466(3) 0.42085(12) 0.54322(8)
Cl8 Cl 0.9286(2) 0.49984(10) 0.51182(8)
C72 C 0.8366(6) 0.4797(3) 0.5588(2)
H101 H 0.88990 0.46950 0.58590
H102 H 0.78220 0.51250 0.56810
#END
