#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:28:52 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178513 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/16/4061637.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_4061637
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            'C20 H32 U'
_chemical_formula_weight         510.49
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 123.680(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.538(2)
_cell_length_b                   6.9493(8)
_cell_length_c                   16.1938(19)
_cell_measurement_temperature    163(2)
_cell_volume                     1923.3(4)
_diffrn_ambient_temperature      163(2)
_exptl_crystal_density_diffrn    1.763
_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      'C 2/c'
_cod_database_code               4061637
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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 0.5000 0.378943(14) 0.2500 0.01978(4) Uani 1 2 d S . .
C1 C 0.39895(14) 0.1856(3) 0.08115(17) 0.0277(5) Uani 1 1 d . . .
C2 C 0.36039(15) 0.3606(4) 0.06589(19) 0.0330(5) Uani 1 1 d . . .
C3 C 0.33804(15) 0.3739(4) 0.1346(2) 0.0372(6) Uani 1 1 d . . .
C4 C 0.36253(15) 0.2045(4) 0.19184(18) 0.0327(5) Uani 1 1 d . . .
C5 C 0.40057(15) 0.0871(3) 0.15906(18) 0.0291(5) Uani 1 1 d . . .
H5A H 0.4137 -0.0521 0.1758 0.035 Uiso 1 1 calc R . .
C6 C 0.4325(2) 0.1112(4) 0.0247(2) 0.0463(7) Uani 1 1 d . . .
H6A H 0.3897 0.0753 -0.0426 0.069 Uiso 1 1 calc R . .
H6B H 0.4651 -0.0019 0.0588 0.069 Uiso 1 1 calc R . .
H6C H 0.4644 0.2117 0.0214 0.069 Uiso 1 1 calc R . .
C7 C 0.33805(19) 0.5033(5) -0.0162(2) 0.0557(9) Uani 1 1 d . . .
H7A H 0.2825 0.4880 -0.0689 0.084 Uiso 1 1 calc R . .
H7B H 0.3697 0.4800 -0.0434 0.084 Uiso 1 1 calc R . .
H7C H 0.3474 0.6344 0.0104 0.084 Uiso 1 1 calc R . .
C8 C 0.28871(19) 0.5330(6) 0.1359(3) 0.0718(12) Uani 1 1 d . . .
H8A H 0.2350 0.5217 0.0776 0.108 Uiso 1 1 calc R . .
H8B H 0.3104 0.6579 0.1347 0.108 Uiso 1 1 calc R . .
H8C H 0.2887 0.5230 0.1963 0.108 Uiso 1 1 calc R . .
C9 C 0.3491(2) 0.1517(6) 0.2717(3) 0.0612(10) Uani 1 1 d . . .
H9A H 0.2928 0.1401 0.2425 0.092 Uiso 1 1 calc R . .
H9B H 0.3710 0.2521 0.3228 0.092 Uiso 1 1 calc R . .
H9C H 0.3747 0.0287 0.3017 0.092 Uiso 1 1 calc R . .
C10 C 0.52603(18) 0.6015(3) 0.1562(2) 0.0363(6) Uani 1 1 d . . .
H10A H 0.5756 0.6683 0.2014 0.054 Uiso 1 1 calc R . .
H10B H 0.4835 0.6959 0.1229 0.054 Uiso 1 1 calc R . .
H10C H 0.5295 0.5303 0.1066 0.054 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 Cnt 2.444 . ?
U1 C10 2.426(2) . ?
U1 C5 2.668(2) . ?
U1 C1 2.701(2) . ?
U1 C4 2.716(2) . ?
U1 C2 2.765(2) . ?
U1 C3 2.768(3) . ?
C1 C2 1.396(4) . ?
C1 C5 1.419(3) . ?
C1 C6 1.508(4) . ?
C2 C3 1.422(4) . ?
C2 C7 1.512(4) . ?
C3 C4 1.407(4) . ?
C3 C8 1.508(4) . ?
C4 C5 1.421(4) . ?
C4 C9 1.510(4) . ?
