#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:28:52 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178513 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/16/4061639.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4061639
loop_
_publ_author_name
'Wiliam J. Evans'
_publ_section_title
;
Synthesis and Structure of the Tetramethylcyclopentadienyl
Uranium Metallocenes, (C5Me4H)2UMe2, (C5Me4H)2UMeCl,
[(C5Me4H)2U][(µ-Ph)2BPh2], and [(C5Me4)SiMe2(CH2CH=CH2)]2UI(THF)
;
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om050462r
_journal_year                    2005
_chemical_formula_sum            'C49 H54 B U'
_chemical_formula_weight         891.76
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 99.917(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.9966(13)
_cell_length_b                   16.700(2)
_cell_length_c                   23.666(3)
_cell_measurement_temperature    163(2)
_cell_volume                     3891.9(9)
_diffrn_ambient_temperature      163(2)
_exptl_crystal_density_diffrn    1.522
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4061639
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.120937(12) 0.750008(11) 0.099701(5) 0.01499(4) Uani 1 1 d . . .
B1 B -0.0428(4) 0.5801(3) 0.1822(2) 0.0181(9) Uani 1 1 d . . .
C1 C 0.3921(4) 0.7774(2) 0.1003(2) 0.0215(9) Uani 1 1 d . . .
C2 C 0.4073(4) 0.7049(2) 0.13246(19) 0.0211(9) Uani 1 1 d . . .
C3 C 0.3510(4) 0.6424(2) 0.09537(18) 0.0207(9) Uani 1 1 d . . .
C4 C 0.3058(4) 0.6745(2) 0.03998(18) 0.0213(8) Uani 1 1 d . . .
C5 C 0.3322(4) 0.7582(3) 0.04324(18) 0.0224(8) Uani 1 1 d . . .
H5A H 0.3129 0.7950 0.0123 0.027 Uiso 1 1 calc R . .
C6 C 0.4373(4) 0.8589(3) 0.1233(2) 0.0299(10) Uani 1 1 d . . .
H6A H 0.4559 0.8928 0.0918 0.045 Uiso 1 1 calc R . .
H6B H 0.5199 0.8535 0.1521 0.045 Uiso 1 1 calc R . .
H6C H 0.3654 0.8833 0.1409 0.045 Uiso 1 1 calc R . .
C7 C 0.4968(4) 0.6927(3) 0.18964(19) 0.0273(10) Uani 1 1 d . . .
H7A H 0.4490 0.6599 0.2141 0.041 Uiso 1 1 calc R . .
H7B H 0.5194 0.7448 0.2079 0.041 Uiso 1 1 calc R . .
H7C H 0.5805 0.6655 0.1841 0.041 Uiso 1 1 calc R . .
C8 C 0.3611(4) 0.5544(2) 0.1112(2) 0.0265(10) Uani 1 1 d . . .
H8A H 0.2938 0.5241 0.0846 0.040 Uiso 1 1 calc R . .
H8B H 0.3435 0.5475 0.1504 0.040 Uiso 1 1 calc R . .
H8C H 0.4524 0.5348 0.1089 0.040 Uiso 1 1 calc R . .
C9 C 0.2692(5) 0.6252(3) -0.01366(19) 0.0297(10) Uani 1 1 d . . .
H9A H 0.2144 0.5791 -0.0059 0.045 Uiso 1 1 calc R . .
H9B H 0.3524 0.6062 -0.0260 0.045 Uiso 1 1 calc R . .
H9C H 0.2171 0.6580 -0.0440 0.045 Uiso 1 1 calc R . .
C10 C 0.0194(4) 0.8263(2) -0.00366(18) 0.0208(8) Uani 1 1 d . . .
C11 C 0.0772(4) 0.8894(2) 0.03255(18) 0.0205(8) Uani 1 1 d . . .
C12 C -0.0027(4) 0.9007(3) 0.07618(19) 0.0201(9) Uani 1 1 d . . .
C13 C -0.1111(4) 0.8449(2) 0.06683(18) 0.0210(8) Uani 1 1 d . . .
C14 C -0.0943(4) 0.7985(2) 0.01887(18) 0.0209(8) Uani 1 1 d . . .
H14A H -0.1508 0.7550 0.0039 0.025 Uiso 1 1 calc R . .
C15 C 0.0542(5) 0.8012(3) -0.06028(19) 0.0288(10) Uani 1 1 d . . .
H15A H 0.1512 0.8101 -0.0600 0.043 Uiso 1 1 calc R . .
H15B H 0.0009 0.8328 -0.0911 0.043 Uiso 1 1 calc R . .
H15C H 0.0332 0.7442 -0.0667 0.043 Uiso 1 1 calc R . .
C16 C 0.1857(4) 0.9474(3) 0.0216(2) 0.0289(10) Uani 1 1 d . . .
H16A H 0.2449 0.9213 -0.0018 0.043 Uiso 1 1 calc R . .
H16B H 0.2396 0.9641 0.0583 0.043 Uiso 1 1 calc R . .
H16C H 0.1430 0.9944 0.0012 0.043 Uiso 1 1 calc R . .
C17 C 0.0142(5) 0.9704(2) 0.1172(2) 0.0287(10) Uani 1 1 d . . .
H17A H -0.0505 0.9653 0.1438 0.043 Uiso 1 1 calc R . .
H17B H -0.0030 1.0205 0.0957 0.043 Uiso 1 1 calc R . .
H17C H 0.1069 0.9707 0.1390 0.043 Uiso 1 1 calc R . .
C18 C -0.2380(4) 0.8453(3) 0.0929(2) 0.0292(10) Uani 1 1 d . . .
H18A H -0.2803 0.7922 0.0887 0.044 Uiso 1 1 calc R . .
H18B H -0.3016 0.8852 0.0734 0.044 Uiso 1 1 calc R . .
H18C H -0.2148 0.8587 0.1338 0.044 Uiso 1 1 calc R . .
C19 C 0.0341(4) 0.6667(3) 0.19754(18) 0.0184(9) Uani 1 1 d . . .
C20 C 0.1744(4) 0.6803(3) 0.21209(18) 0.0195(9) Uani 1 1 d . . .
H20A H 0.2346 0.6359 0.2156 0.023 Uiso 1 1 calc R . .
C21 C 0.2280(4) 0.7580(3) 0.22159(16) 0.0217(8) Uani 1 1 d . . .
H21A H 0.3234 0.7650 0.2319 0.026 Uiso 1 1 calc R . .
C22 C 0.1436(5) 0.8242(3) 0.2161(2) 0.0251(10) Uani 1 1 d . . .
H22A H 0.1803 0.8767 0.2212 0.030 Uiso 1 1 calc R . .
C23 C 0.0035(5) 0.8123(3) 0.20283(19) 0.0237(10) Uani 1 1 d . . .
H23A H -0.0563 0.8568 0.2005 0.028 Uiso 1 1 calc R . .
C24 C -0.0483(4) 0.7360(2) 0.19317(17) 0.0202(9) Uani 1 1 d . . .
H24A H -0.1438 0.7298 0.1831 0.024 Uiso 1 1 calc R . .
C25 C -0.1066(4) 0.5899(2) 0.11342(17) 0.0182(8) Uani 1 1 d . . .
C26 C -0.0205(5) 0.5894(2) 0.07206(19) 0.0213(10) Uani 1 1 d . . .
H26A H 0.0746 0.5842 0.0846 0.026 Uiso 1 1 calc R . .
C27 C -0.0700(5) 0.5963(2) 0.0132(2) 0.0274(10) Uani 1 1 d . . .
H27A H -0.0090 0.5944 -0.0134 0.033 Uiso 1 1 calc R . .
C28 C -0.2076(5) 0.6060(3) -0.00615(19) 0.0270(10) Uani 1 1 d . . .
H28A H -0.2419 0.6100 -0.0461 0.032 Uiso 1 1 calc R . .
C29 C -0.2946(4) 0.6099(3) 0.0333(2) 0.0286(10) Uani 1 1 d . . .
H29A H -0.3891 0.6177 0.0205 0.034 Uiso 1 1 calc R . .
C30 C -0.2444(4) 0.6025(3) 0.09150(19) 0.0243(9) Uani 1 1 d . . .
H30A H -0.3063 0.6061 0.1177 0.029 Uiso 1 1 calc R . .
C31 C 0.0613(4) 0.5036(2) 0.19381(18) 0.0193(8) Uani 1 1 d . . .
C32 C 0.0563(4) 0.4378(3) 0.1568(2) 0.0257(9) Uani 1 1 d . . .
H32A H -0.0099 0.4373 0.1228 0.031 Uiso 1 1 calc R . .
C33 C 0.1453(5) 0.3729(3) 0.1681(2) 0.0340(11) Uani 1 1 d . . .
H33A H 0.1373 0.3288 0.1424 0.041 Uiso 1 1 calc R . .
C34 C 0.2446(5) 0.3724(3) 0.2165(2) 0.0347(12) Uani 1 1 d . . .
H34A H 0.3067 0.3290 0.2237 0.042 Uiso 1 1 calc R . .
C35 C 0.2525(4) 0.4361(3) 0.2546(2) 0.0299(10) Uani 1 1 d . . .
H35A H 0.3208 0.4368 0.2879 0.036 Uiso 1 1 calc R . .
C36 C 0.1602(4) 0.4991(3) 0.24385(18) 0.0228(9) Uani 1 1 d . . .
H36A H 0.1641 0.5407 0.2714 0.027 Uiso 1 1 calc R . .
C37 C -0.1599(4) 0.5682(2) 0.22211(18) 0.0205(8) Uani 1 1 d . . .
C38 C -0.1659(4) 0.6127(3) 0.27165(19) 0.0266(10) Uani 1 1 d . . .
H38A H -0.0990 0.6526 0.2829 0.032 Uiso 1 1 calc R . .
C39 C -0.2665(5) 0.6010(3) 0.3055(2) 0.0316(11) Uani 1 1 d . . .
H39A H -0.2664 0.6325 0.3389 0.038 Uiso 1 1 calc R . .
C40 C -0.3655(5) 0.5437(3) 0.2901(2) 0.0353(12) Uani 1 1 d . . .
H40A H -0.4348 0.5358 0.3124 0.042 Uiso 1 1 calc R . .
C41 C -0.3621(4) 0.4979(3) 0.2417(2) 0.0319(11) Uani 1 1 d . . .
H41A H -0.4296 0.4581 0.2309 0.038 Uiso 1 1 calc R . .
C42 C -0.2611(4) 0.5093(3) 0.2085(2) 0.0247(9) Uani 1 1 d . . .
H42A H -0.2607 0.4764 0.1758 0.030 Uiso 1 1 calc R . .
C43 C 0.4512(5) 0.7696(3) -0.1172(2) 0.0333(12) Uani 1 1 d . . .
C44 C 0.3471(5) 0.8249(3) -0.1330(2) 0.0382(12) Uani 1 1 d . . .
H44A H 0.2678 0.8095 -0.1589 0.046 Uiso 1 1 calc R . .
C45 C 0.3585(5) 0.9026(4) -0.1113(2) 0.0411(13) Uani 1 1 d . . .
H45A H 0.2871 0.9400 -0.1223 0.049 Uiso 1 1 calc R . .
C46 C 0.4744(6) 0.9252(3) -0.0736(2) 0.0428(13) Uani 1 1 d . . .
H46A H 0.4824 0.9778 -0.0581 0.051 Uiso 1 1 calc R . .
C47 C 0.5774(5) 0.8706(3) -0.0590(2) 0.0425(13) Uani 1 1 d . . .
H47A H 0.6579 0.8864 -0.0341 0.051 Uiso 1 1 calc R . .
C48 C 0.5660(5) 0.7938(3) -0.0798(2) 0.0396(12) Uani 1 1 d . . .
H48A H 0.6378 0.7568 -0.0685 0.048 Uiso 1 1 calc R . .
C49 C 0.4408(6) 0.6849(3) -0.1402(3) 0.0489(14) Uani 1 1 d . . .
H49A H 0.5235 0.6554 -0.1244 0.073 Uiso 1 1 calc R . .
H49B H 0.4301 0.6862 -0.1821 0.073 Uiso 1 1 calc R . .
H49C H 0.3620 0.6584 -0.1289 0.073 Uiso 1 1 calc R . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
U1 C5 2.690(4) . ?
U1 C14 2.743(4) . ?
U1 C1 2.747(4) . ?
U1 C10 2.790(4) . ?
U1 C13 2.807(4) . ?
U1 C11 2.811(4) . ?
U1 C4 2.811(4) . ?
U1 C12 2.817(4) . ?
U1 C2 2.932(4) . ?
U1 C3 2.935(4) . ?
U1 C19 2.957(4) . ?
U1 C20 2.868(4) . ?
U1 C21 2.902(4) . ?
U1 C22 2.993(4) . ?
U1 C23 3.066(4) . ?
U1 C24 3.016(4) . ?
U1 C26 3.050(4) . ?
U1 Cnt1 2.554 . ?
U1 Cnt2 2.521 . ?
U1 Cnt3 2.618 . ?
B1 C37 1.637(6) . ?
B1 C31 1.641(6) . ?
B1 C19 1.649(6) . ?
B1 C25 1.651(6) . ?
C1 C5 1.418(6) . ?
C1 C2 1.425(6) . ?
C1 C6 1.504(6) . ?
C2 C3 1.416(6) . ?
C2 C7 1.502(6) . ?
C3 C4 1.417(6) . ?
C3 C8 1.515(6) . ?
C4 C5 1.421(6) . ?
C4 C9 1.505(6) . ?
C10 C14 1.414(6) . ?
C10 C11 1.418(6) . ?
C10 C15 1.501(6) . ?
C11 C12 1.423(6) . ?
C11 C16 1.509(6) . ?
C12 C13 1.417(6) . ?
C12 C17 1.507(6) . ?
C13 C14 1.409(6) . ?
C13 C18 1.504(6) . ?
C19 C20 1.404(6) . ?
C19 C24 1.414(5) . ?
C20 C21 1.407(6) . ?
C21 C22 1.384(6) . ?
C22 C23 1.396(6) . ?
C23 C24 1.378(5) . ?
C25 C30 1.402(5) . ?
C25 C26 1.410(6) . ?
C26 C27 1.400(6) . ?
C27 C28 1.383(6) . ?
C28 C29 1.382(6) . ?
C29 C30 1.389(6) . ?
C31 C32 1.400(6) . ?
C31 C36 1.408(6) . ?
C32 C33 1.400(6) . ?
C33 C34 1.380(7) . ?
C34 C35 1.388(7) . ?
C35 C36 1.394(6) . ?
C37 C38 1.398(6) . ?
C37 C42 1.408(6) . ?
C38 C39 1.403(6) . ?
C39 C40 1.380(7) . ?
C40 C41 1.383(7) . ?
C41 C42 1.395(6) . ?
C43 C48 1.383(7) . ?
C43 C44 1.393(7) . ?
C43 C49 1.512(7) . ?
C44 C45 1.393(8) . ?
C45 C46 1.387(7) . ?
C46 C47 1.374(8) . ?
C47 C48 1.373(8) . ?
