#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:35:27 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178522 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/26/4062640.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_4062640
loop_
_publ_author_name
'Kimberly C. Jantunen'
'Carol J. Burns'
'Ingrid Castro-Rodriguez'
'Ryan E. Da Re'
'Jeffery T. Golden'
'David E. Morris'
'Brian L. Scott'
'Felicia L. Taw'
'Jaqueline L. Kiplinger'
_publ_section_title
;
Thorium(IV) and Uranium(IV) Ketimide Complexes Prepared
by Nitrile Insertion in ActinideAlkyl and -Aryl Bonds
;
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om0343824
_journal_year                    2004
_chemical_formula_sum            'C48 H54 N2 U'
_chemical_formula_weight         896.96
_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                 94.784(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.272(3)
_cell_length_b                   13.469(3)
_cell_length_c                   19.301(4)
_cell_measurement_temperature    203(2)
_cell_volume                     3956.3(14)
_diffrn_ambient_temperature      203(2)
_exptl_crystal_density_diffrn    1.506
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4062640
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
N1 N -0.42421(18) 0.0573(2) 0.31983(15) 0.0364(7) Uani 1 1 d . . .
U1 U -0.5000 0.158949(12) 0.2500 0.02780(7) Uani 1 2 d S . .
C1 C -0.4093(2) 0.1717(2) 0.1313(2) 0.0361(8) Uani 1 1 d . . .
C2 C -0.3454(2) 0.1452(3) 0.1861(2) 0.0390(9) Uani 1 1 d . . .
C3 C -0.3341(2) 0.2261(3) 0.2323(2) 0.0406(9) Uani 1 1 d . . .
C4 C -0.3900(2) 0.3038(3) 0.2061(2) 0.0377(8) Uani 1 1 d . . .
C5 C -0.4378(2) 0.2690(3) 0.14464(19) 0.0346(8) Uani 1 1 d . . .
C6 C -0.4348(3) 0.1120(3) 0.0668(2) 0.0463(9) Uani 1 1 d . . .
H6A H -0.4800 0.1464 0.0388 0.070 Uiso 1 1 calc R . .
H6B H -0.4562 0.0482 0.0797 0.070 Uiso 1 1 calc R . .
H6C H -0.3844 0.1035 0.0408 0.070 Uiso 1 1 calc R . .
C7 C -0.2933(3) 0.0507(3) 0.1898(2) 0.0574(12) Uani 1 1 d . . .
H7A H -0.3144 0.0077 0.1524 0.086 Uiso 1 1 calc R . .
H7B H -0.2999 0.0184 0.2334 0.086 Uiso 1 1 calc R . .
H7C H -0.2324 0.0655 0.1860 0.086 Uiso 1 1 calc R . .
C8 C -0.2707(2) 0.2322(4) 0.2965(2) 0.0606(13) Uani 1 1 d . . .
H8A H -0.2754 0.2962 0.3178 0.091 Uiso 1 1 calc R . .
H8B H -0.2118 0.2228 0.2838 0.091 Uiso 1 1 calc R . .
H8C H -0.2845 0.1814 0.3288 0.091 Uiso 1 1 calc R . .
C9 C -0.3877(3) 0.4090(3) 0.2320(2) 0.0595(12) Uani 1 1 d . . .
H9A H -0.3507 0.4130 0.2746 0.089 Uiso 1 1 calc R . .
H9B H -0.4461 0.4299 0.2400 0.089 Uiso 1 1 calc R . .
H9C H -0.3648 0.4515 0.1978 0.089 Uiso 1 1 calc R . .
C10 C -0.5022(3) 0.3285(3) 0.0985(2) 0.0472(10) Uani 1 1 d . . .
H10A H -0.5247 0.2883 0.0599 0.071 Uiso 1 1 calc R . .
H10B H -0.4733 0.3857 0.0815 0.071 Uiso 1 1 calc R . .
H10C H -0.5498 0.3494 0.1245 0.071 Uiso 1 1 calc R . .
C11 C -0.3807(2) -0.0177(3) 0.34365(18) 0.0353(8) Uani 1 1 d . . .
C12 C -0.3167(2) -0.0127(3) 0.40693(19) 0.0383(8) Uani 1 1 d . . .
C13 C -0.2629(2) -0.0913(3) 0.4286(2) 0.0497(10) Uani 1 1 d . . .
H13 H -0.2674 -0.1510 0.4043 0.060 Uiso 1 1 calc R . .
C14 C -0.2020(3) -0.0823(4) 0.4859(3) 0.0650(13) Uani 1 1 d . . .
H14 H -0.1664 -0.1359 0.4999 0.078 Uiso 1 1 calc R . .
C15 C -0.1945(3) 0.0061(4) 0.5223(2) 0.0643(13) Uani 1 1 d . . .
H15 H -0.1535 0.0125 0.5605 0.077 Uiso 1 1 calc R . .
C16 C -0.2477(3) 0.0842(4) 0.5017(2) 0.0573(11) Uani 1 1 d . . .
H16 H -0.2425 0.1438 0.5261 0.069 Uiso 1 1 calc R . .
C17 C -0.3085(3) 0.0757(3) 0.4456(2) 0.0470(9) Uani 1 1 d . . .
H17 H -0.3449 0.1292 0.4330 0.056 Uiso 1 1 calc R . .
C18 C -0.3902(3) -0.1178(3) 0.3067(2) 0.0448(9) Uani 1 1 d . . .
H18A H -0.4175 -0.1068 0.2601 0.054 Uiso 1 1 calc R . .
H18B H -0.3319 -0.1442 0.3022 0.054 Uiso 1 1 calc R . .
C19 C -0.4433(2) -0.1960(3) 0.3417(2) 0.0393(8) Uani 1 1 d . . .
C20 C -0.4254(3) -0.2950(3) 0.3319(3) 0.0586(11) Uani 1 1 d . . .
H20 H -0.3784 -0.3131 0.3069 0.070 Uiso 1 1 calc R . .
C21 C -0.4767(4) -0.3677(3) 0.3591(3) 0.0684(14) Uani 1 1 d . . .
H21 H -0.4638 -0.4342 0.3521 0.082 Uiso 1 1 calc R . .
C22 C -0.5459(3) -0.3433(3) 0.3961(3) 0.0584(12) Uani 1 1 d . . .
H22 H -0.5802 -0.3924 0.4142 0.070 Uiso 1 1 calc R . .
C23 C -0.5638(3) -0.2449(4) 0.4060(2) 0.0577(11) Uani 1 1 d . . .
H23 H -0.6106 -0.2271 0.4312 0.069 Uiso 1 1 calc R . .
C24 C -0.5134(3) -0.1721(3) 0.3790(2) 0.0484(10) Uani 1 1 d . . .
H24 H -0.5269 -0.1057 0.3861 0.058 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
N1 C11 1.274(4) . ?
N1 U1 2.184(3) . ?
U1 N1 2.184(3) 2_455 ?
U1 C3 2.738(3) . ?
U1 C3 2.738(3) 2_455 ?
U1 C5 2.749(3) . ?
U1 C5 2.749(3) 2_455 ?
U1 C4 2.754(3) . ?
U1 C4 2.754(3) 2_455 ?
U1 C2 2.760(3) 2_455 ?
U1 C2 2.760(3) . ?
U1 C1 2.779(4) . ?
U1 C1 2.779(4) 2_455 ?
C1 C5 1.411(5) . ?
C1 C2 1.424(5) . ?
C1 C6 1.506(5) . ?
C2 C3 1.410(6) . ?
C2 C7 1.499(5) . ?
C3 C4 1.417(5) . ?
C3 C8 1.510(5) . ?
C4 C5 1.420(5) . ?
C4 C9 1.502(6) . ?
C5 C10 1.503(5) . ?
C11 C12 1.501(5) . ?
C11 C18 1.526(5) . ?
C12 C13 1.383(5) . ?
C12 C17 1.405(5) . ?
C13 C14 1.390(6) . ?
C14 C15 1.383(7) . ?
C15 C16 1.367(7) . ?
C16 C17 1.372(6) . ?
C18 C19 1.521(5) . ?
C19 C24 1.377(6) . ?
C19 C20 1.377(6) . ?
C20 C21 1.385(7) . ?
C21 C22 1.363(7) . ?
C22 C23 1.371(6) . ?
C23 C24 1.374(6) . ?
