#------------------------------------------------------------------------------
#$Date: 2016-03-21 05:35:27 +0100 (lun 21 de mar de 2016) $
#$Revision: 178522 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/26/4062637.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_4062637
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 Th'
_chemical_formula_weight         890.97
_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                 94.673(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.416(5)
_cell_length_b                   13.461(5)
_cell_length_c                   19.347(6)
_cell_measurement_temperature    203(2)
_cell_volume                     4001(2)
_diffrn_ambient_temperature      203(2)
_exptl_crystal_density_diffrn    1.479
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4062637
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 -0.4226(5) 0.0599(6) 0.3223(4) 0.043(2) Uani 1 1 d . . .
Th1 Th -0.5000 0.16435(4) 0.2500 0.0308(2) Uani 1 2 d S . .
C1 C -0.4061(6) 0.1783(8) 0.1299(5) 0.041(3) Uani 1 1 d . . .
C2 C -0.3441(6) 0.1508(8) 0.1846(6) 0.044(3) Uani 1 1 d . . .
C3 C -0.3320(7) 0.2323(8) 0.2307(6) 0.046(3) Uani 1 1 d . . .
C4 C -0.3874(6) 0.3103(7) 0.2045(6) 0.043(3) Uani 1 1 d . . .
C5 C -0.4345(6) 0.2758(7) 0.1424(5) 0.037(2) Uani 1 1 d . . .
C6 C -0.4317(7) 0.1191(9) 0.0657(6) 0.053(3) Uani 1 1 d . . .
H6A H -0.4767 0.1536 0.0381 0.080 Uiso 1 1 calc R . .
H6B H -0.4528 0.0552 0.0786 0.080 Uiso 1 1 calc R . .
H6C H -0.3820 0.1106 0.0394 0.080 Uiso 1 1 calc R . .
C7 C -0.2917(7) 0.0554(9) 0.1889(7) 0.063(4) Uani 1 1 d . . .
H7A H -0.3122 0.0119 0.1518 0.095 Uiso 1 1 calc R . .
H7B H -0.2983 0.0235 0.2325 0.095 Uiso 1 1 calc R . .
H7C H -0.2314 0.0704 0.1852 0.095 Uiso 1 1 calc R . .
C8 C -0.2698(7) 0.2367(11) 0.2945(6) 0.067(4) Uani 1 1 d . . .
H8A H -0.2741 0.3005 0.3162 0.101 Uiso 1 1 calc R . .
H8B H -0.2115 0.2268 0.2819 0.101 Uiso 1 1 calc R . .
H8C H -0.2842 0.1856 0.3263 0.101 Uiso 1 1 calc R . .
C9 C -0.3863(8) 0.4142(9) 0.2320(7) 0.073(4) Uani 1 1 d . . .
H9A H -0.3494 0.4174 0.2743 0.110 Uiso 1 1 calc R . .
H9B H -0.4443 0.4335 0.2408 0.110 Uiso 1 1 calc R . .
H9C H -0.3646 0.4584 0.1985 0.110 Uiso 1 1 calc R . .
C10 C -0.4983(7) 0.3347(9) 0.0978(6) 0.058(3) Uani 1 1 d . . .
H10A H -0.5209 0.2948 0.0593 0.087 Uiso 1 1 calc R . .
H10B H -0.4702 0.3923 0.0809 0.087 Uiso 1 1 calc R . .
H10C H -0.5452 0.3550 0.1243 0.087 Uiso 1 1 calc R . .
C11 C -0.3790(6) -0.0147(8) 0.3447(5) 0.041(3) Uani 1 1 d . . .
C12 C -0.3152(6) -0.0119(8) 0.4084(5) 0.042(3) Uani 1 1 d . . .
C13 C -0.2612(7) -0.0904(9) 0.4299(7) 0.059(3) Uani 1 1 d . . .
H13 H -0.2652 -0.1498 0.4053 0.070 Uiso 1 1 calc R . .
C14 C -0.2020(8) -0.0828(12) 0.4866(7) 0.069(4) Uani 1 1 d . . .
H14 H -0.1674 -0.1368 0.5007 0.083 Uiso 1 1 calc R . .
C15 C -0.1943(8) 0.0060(13) 0.5228(7) 0.070(4) Uani 1 1 d . . .
H15 H -0.1533 0.0122 0.5606 0.084 Uiso 1 1 calc R . .
C16 C -0.2456(8) 0.0829(11) 0.5034(6) 0.066(4) Uani 1 1 d . . .
H16 H -0.2400 0.1417 0.5285 0.079 Uiso 1 1 calc R . .
C17 C -0.3065(7) 0.0774(9) 0.4473(6) 0.052(3) Uani 1 1 d . . .
H17 H -0.3416 0.1319 0.4350 0.062 Uiso 1 1 calc R . .
C18 C -0.3895(7) -0.1144(8) 0.3079(6) 0.050(3) Uani 1 1 d . . .
H18A H -0.4166 -0.1030 0.2615 0.060 Uiso 1 1 calc R . .
H18B H -0.3321 -0.1416 0.3031 0.060 Uiso 1 1 calc R . .
C19 C -0.4425(7) -0.1912(7) 0.3429(6) 0.043(3) Uani 1 1 d . . .
C20 C -0.4257(8) -0.2911(9) 0.3328(8) 0.067(4) Uani 1 1 d . . .
H20 H -0.3809 -0.3106 0.3064 0.080 Uiso 1 1 calc R . .
C21 C -0.4774(11) -0.3627(9) 0.3630(9) 0.084(5) Uani 1 1 d . . .
H21 H -0.4626 -0.4295 0.3603 0.101 Uiso 1 1 calc R . .
C22 C -0.5476(9) -0.3365(11) 0.3957(7) 0.066(4) Uani 1 1 d . . .
H22 H -0.5840 -0.3849 0.4119 0.079 Uiso 1 1 calc R . .
C23 C -0.5648(8) -0.2391(10) 0.4050(7) 0.061(3) Uani 1 1 d . . .
H23 H -0.6117 -0.2205 0.4294 0.073 Uiso 1 1 calc R . .
C24 C -0.5135(8) -0.1680(9) 0.3784(6) 0.057(3) Uani 1 1 d . . .
H24 H -0.5272 -0.1015 0.3846 0.068 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 1.264(13) . ?
N1 Th1 2.256(8) . ?
Th1 N1 2.256(8) 2_455 ?
Th1 C3 2.800(10) . ?
Th1 C3 2.800(10) 2_455 ?
Th1 C2 2.811(9) 2_455 ?
Th1 C2 2.811(9) . ?
Th1 C4 2.810(10) 2_455 ?
Th1 C4 2.810(10) . ?
Th1 C5 2.819(10) 2_455 ?
Th1 C5 2.819(10) . ?
Th1 C1 2.842(10) 2_455 ?
Th1 C1 2.842(10) . ?
C1 C5 1.410(14) . ?
C1 C2 1.415(15) . ?
C1 C6 1.502(15) . ?
C2 C3 1.416(15) . ?
C2 C7 1.516(14) . ?
C3 C4 1.420(14) . ?
C3 C8 1.501(15) . ?
C4 C5 1.430(15) . ?
C4 C9 1.496(16) . ?
C5 C10 1.484(14) . ?
C11 C12 1.513(14) . ?
C11 C18 1.522(15) . ?
C12 C13 1.389(15) . ?
C12 C17 1.419(15) . ?
C13 C14 1.373(17) . ?
C14 C15 1.386(19) . ?
C15 C16 1.337(18) . ?
C16 C17 1.378(16) . ?
C18 C19 1.512(15) . ?
C19 C24 1.375(16) . ?
C19 C20 1.387(15) . ?
C20 C21 1.407(19) . ?
C21 C22 1.35(2) . ?
C22 C23 1.352(17) . ?
C23 C24 1.368(17) . ?
