#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:28:52 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178513 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/16/4061640.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_4061640
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            'C32 H54 I O Si2 U'
_chemical_formula_weight         875.86
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 104.4150(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.9828(4)
_cell_length_b                   28.1474(11)
_cell_length_c                   14.0992(6)
_cell_measurement_temperature    173(2)
_cell_volume                     3452.6(3)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.685
_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/n'
_cod_database_code               4061640
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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 0.440782(12) 0.136172(4) 0.179645(7) 0.01364(4) Uani 1 1 d . . .
I1 I 0.70822(2) 0.083282(8) 0.124601(15) 0.02682(6) Uani 1 1 d . . .
Si1 Si 0.44211(11) 0.14446(3) -0.11772(6) 0.02590(19) Uani 1 1 d . B .
Si2 Si 0.72386(10) 0.06072(3) 0.41537(6) 0.02103(17) Uani 1 1 d . . .
O1 O 0.2780(3) 0.06293(8) 0.15648(17) 0.0240(5) Uani 1 1 d . . .
C1 C 0.4205(4) 0.20825(11) 0.0458(2) 0.0195(6) Uani 1 1 d . . .
C2 C 0.3056(4) 0.22085(10) 0.0940(2) 0.0197(6) Uani 1 1 d . . .
C3 C 0.1848(4) 0.18689(11) 0.0684(2) 0.0205(6) Uani 1 1 d . . .
C4 C 0.2225(4) 0.15438(11) 0.0027(2) 0.0199(6) Uani 1 1 d . . .
C5 C 0.3703(4) 0.16639(11) -0.0125(2) 0.0195(6) Uani 1 1 d . . .
C6 C 0.5683(4) 0.23492(12) 0.0538(3) 0.0281(7) Uani 1 1 d . . .
H6A H 0.5520 0.2599 0.0038 0.042 Uiso 1 1 calc R . .
H6B H 0.6475 0.2129 0.0437 0.042 Uiso 1 1 calc R . .
H6C H 0.6016 0.2493 0.1189 0.042 Uiso 1 1 calc R . .
C7 C 0.2895(4) 0.26817(12) 0.1402(3) 0.0313(8) Uani 1 1 d . . .
H7A H 0.2362 0.2904 0.0896 0.047 Uiso 1 1 calc R . .
H7B H 0.3917 0.2807 0.1717 0.047 Uiso 1 1 calc R . .
H7C H 0.2301 0.2642 0.1893 0.047 Uiso 1 1 calc R . .
C8 C 0.0333(4) 0.19114(13) 0.0956(3) 0.0301(7) Uani 1 1 d . . .
H8A H -0.0379 0.2102 0.0463 0.045 Uiso 1 1 calc R . .
H8B H 0.0495 0.2065 0.1597 0.045 Uiso 1 1 calc R . .
H8C H -0.0103 0.1594 0.0985 0.045 Uiso 1 1 calc R . .
C9 C 0.1142(4) 0.11707(13) -0.0526(3) 0.0319(8) Uani 1 1 d . . .
H9A H 0.0484 0.1312 -0.1119 0.048 Uiso 1 1 calc R . .
H9B H 0.0502 0.1049 -0.0110 0.048 Uiso 1 1 calc R . .
H9C H 0.1737 0.0909 -0.0707 0.048 Uiso 1 1 calc R . .
C10 C 0.4178(5) 0.07910(13) -0.1386(3) 0.0384(9) Uani 1 1 d . . .
H10A H 0.4806 0.0620 -0.0821 0.058 Uiso 1 1 calc R . .
H10B H 0.4505 0.0704 -0.1976 0.058 Uiso 1 1 calc R . .
H10C H 0.3094 0.0706 -0.1471 0.058 Uiso 1 1 calc R . .
C11 C 0.6448(5) 0.16054(15) -0.1146(3) 0.0395(9) Uani 1 1 d . . .
H11A H 0.7141 0.1458 -0.0574 0.059 Uiso 1 1 calc R . .
H11B H 0.6566 0.1951 -0.1103 0.059 Uiso 1 1 calc R . .
H11C H 0.6700 0.1491 -0.1743 0.059 Uiso 1 1 calc R . .
C12 C 0.3179(5) 0.17418(16) -0.2308(3) 0.0434(10) Uani 1 1 d . . .
H12A H 0.2092 0.1732 -0.2274 0.052 Uiso 1 1 calc R A 1
H12B H 0.3484 0.2079 -0.2318 0.052 Uiso 1 1 calc R A 1
C13 C 0.3323(10) 0.1502(3) -0.3253(5) 0.0347(16) Uani 0.60 1 d P B 1
H13A H 0.2850 0.1203 -0.3440 0.042 Uiso 0.60 1 calc PR B 1
C14 C 0.4096(9) 0.1709(4) -0.3797(7) 0.0482(18) Uani 0.60 1 d P B 1
H14A H 0.4567 0.2008 -0.3607 0.058 Uiso 0.60 1 calc PR B 1
H14B H 0.4191 0.1563 -0.4386 0.058 Uiso 0.60 1 calc PR B 1
C13B C 0.3977(16) 0.1712(5) -0.3162(7) 0.038(2) Uani 0.40 1 d P B 2
H13B H 0.4880 0.1889 -0.3156 0.045 Uiso 0.40 1 calc PR B 2
C14B C 0.335(2) 0.1433(5) -0.3888(8) 0.065(4) Uani 0.40 1 d P B 2
H14C H 0.2449 0.1260 -0.3877 0.077 Uiso 0.40 1 calc PR B 2
H14D H 0.3799 0.1403 -0.4429 0.077 Uiso 0.40 1 calc PR B 2
C15 C 0.6446(4) 0.16058(11) 0.3542(2) 0.0207(6) Uani 1 1 d . . .
C16 C 0.5200(4) 0.19163(11) 0.3487(2) 0.0227(6) Uani 1 1 d . . .
C17 C 0.3913(4) 0.16416(12) 0.3587(2) 0.0230(7) Uani 1 1 d . . .
C18 C 0.4401(4) 0.11641(11) 0.3731(2) 0.0206(6) Uani 1 1 d . . .
C19 C 0.5983(3) 0.11303(11) 0.3695(2) 0.0179(6) Uani 1 1 d . . .
C20 C 0.8031(4) 0.17714(13) 0.3509(3) 0.0319(8) Uani 1 1 d . . .
H20A H 0.8628 0.1846 0.4174 0.048 Uiso 1 1 calc R . .
H20B H 0.7944 0.2056 0.3099 0.048 Uiso 1 1 calc R . .
H20C H 0.8549 0.1519 0.3234 0.048 Uiso 1 1 calc R . .
C21 C 0.5327(5) 0.24492(12) 0.3508(3) 0.0357(9) Uani 1 1 d . . .
H21A H 0.5618 0.2559 0.4189 0.053 Uiso 1 1 calc R . .
H21B H 0.4334 0.2588 0.3175 0.053 Uiso 1 1 calc R . .
H21C H 0.6111 0.2548 0.3174 0.053 Uiso 1 1 calc R . .
C22 C 0.2366(4) 0.18346(14) 0.3635(3) 0.0343(8) Uani 1 1 d . . .
H22A H 0.2387 0.1915 0.4315 0.051 Uiso 1 1 calc R . .
H22B H 0.1574 0.1594 0.3395 0.051 Uiso 1 1 calc R . .
H22C H 0.2132 0.2120 0.3227 0.051 Uiso 1 1 calc R . .
C23 C 0.3455(4) 0.07618(13) 0.3987(3) 0.0311(8) Uani 1 1 d . . .
H23A H 0.3604 0.0748 0.4699 0.047 Uiso 1 1 calc R . .
H23B H 0.3784 0.0461 0.3754 0.047 Uiso 1 1 calc R . .
H23C H 0.2366 0.0816 0.3674 0.047 Uiso 1 1 calc R . .
C24 C 0.9291(4) 0.06887(14) 0.4113(3) 0.0329(8) Uani 1 1 d . . .
H24A H 0.9342 0.0737 0.3433 0.049 Uiso 1 1 calc R . .
H24B H 0.9883 0.0405 0.4378 0.049 Uiso 1 1 calc R . .
H24C H 0.9722 0.0966 0.4506 0.049 Uiso 1 1 calc R . .
C25 C 0.6561(5) 0.00326(12) 0.3528(3) 0.0329(8) Uani 1 1 d . . .
H25A H 0.6520 0.0060 0.2829 0.049 Uiso 1 1 calc R . .
H25B H 0.5534 -0.0041 0.3609 0.049 Uiso 1 1 calc R . .
H25C H 0.7274 -0.0222 0.3817 0.049 Uiso 1 1 calc R . .
C26 C 0.7283(4) 0.05184(12) 0.5492(2) 0.0275(7) Uani 1 1 d . . .
H26A H 0.6243 0.0427 0.5545 0.033 Uiso 1 1 calc R . .
H26B H 0.7989 0.0253 0.5754 0.033 Uiso 1 1 calc R . .
C27 C 0.7782(5) 0.09453(14) 0.6095(3) 0.0401(9) Uani 1 1 d . . .
H27A H 0.7050 0.1194 0.6045 0.048 Uiso 1 1 calc R . .
C28 C 0.9141(6) 0.10153(18) 0.6695(3) 0.0630(15) Uani 1 1 d . . .
H28A H 0.9912 0.0777 0.6770 0.076 Uiso 1 1 calc R . .
H28B H 0.9351 0.1304 0.7053 0.076 Uiso 1 1 calc R . .
C29 C 0.3191(4) 0.01784(11) 0.1200(3) 0.0317(8) Uani 1 1 d . . .
H29A H 0.4262 0.0092 0.1531 0.038 Uiso 1 1 calc R . .
H29B H 0.3097 0.0197 0.0486 0.038 Uiso 1 1 calc R . .
C30 C 0.2110(6) -0.01762(15) 0.1414(5) 0.076(2) Uani 1 1 d . . .
H30A H 0.2658 -0.0399 0.1926 0.092 Uiso 1 1 calc R . .
H30B H 0.1639 -0.0361 0.0817 0.092 Uiso 1 1 calc R . .
C31 C 0.0912(5) 0.00841(15) 0.1756(5) 0.0629(15) Uani 1 1 d . . .
H31A H -0.0122 -0.0002 0.1355 0.076 Uiso 1 1 calc R . .
H31B H 0.0969 0.0006 0.2448 0.076 Uiso 1 1 calc R . .
C32 C 0.1205(4) 0.05946(12) 0.1652(3) 0.0295(7) Uani 1 1 d . . .
H32A H 0.0484 0.0726 0.1062 0.035 Uiso 1 1 calc R . .
H32B H 0.1078 0.0773 0.2233 0.035 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 O1 2.501(2) . ?
U1 C1 2.746(3) . ?
U1 C5 2.758(3) . ?
U1 C15 2.763(3) . ?
U1 C19 2.776(3) . ?
U1 C17 2.784(3) . ?
U1 C18 2.784(3) . ?
U1 C16 2.790(3) . ?
U1 C2 2.808(3) . ?
U1 C4 2.810(3) . ?
U1 C3 2.827(3) . ?
U1 I1 3.0852(2) . ?
U1 Cnt1 2.513 . ?
U1 Cnt2 2.502 . ?
Si1 C5 1.865(3) . ?
Si1 C11 1.866(4) . ?
Si1 C10 1.867(4) . ?
Si1 C12 1.898(4) . ?
Si2 C19 1.870(3) . ?
Si2 C25 1.870(4) . ?
Si2 C24 1.873(4) . ?
Si2 C26 1.893(3) . ?
O1 C29 1.452(4) . ?
O1 C32 1.453(4) . ?
C1 C2 1.415(4) . ?
C1 C5 1.443(4) . ?
C1 C6 1.505(4) . ?
C2 C3 1.423(4) . ?
C2 C7 1.505(4) . ?
C3 C4 1.403(4) . ?
C3 C8 1.508(4) . ?
C4 C5 1.436(4) . ?
C4 C9 1.510(4) . ?
C12 C13 1.528(8) . ?
C12 C13B 1.549(12) . ?
C13 C14 1.294(12) . ?
C13B C14B 1.301(19) . ?
C15 C16 1.407(4) . ?
C15 C19 1.434(4) . ?
C15 C20 1.510(4) . ?
C16 C17 1.426(5) . ?
C16 C21 1.504(5) . ?
C17 C18 1.413(4) . ?
C17 C22 1.510(4) . ?
C18 C19 1.437(4) . ?
C18 C23 1.513(4) . ?
C26 C27 1.476(5) . ?
C27 C28 1.315(6) . ?
C29 C30 1.475(5) . ?
C30 C31 1.478(6) . ?
C31 C32 1.475(5) . ?
