#------------------------------------------------------------------------------
#$Date: 2017-02-15 11:25:15 +0200 (Wed, 15 Feb 2017) $
#$Revision: 192129 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/24/4062441.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_4062441
loop_
_publ_author_name
'Stubbert, Bryan D.'
'Stern, Charlotte L.'
'Marks, Tobin J.'
_publ_section_title
;
 Synthesis and Catalytic Characteristics of Novel Constrained-Geometry
 Organoactinide Catalysts. The First Example of Actinide-Mediated
 Intramolecular Hydroamination
;
_journal_issue                   24
_journal_name_full               Organometallics
_journal_page_first              4836
_journal_page_last               4838
_journal_paper_doi               10.1021/om034093f
_journal_volume                  22
_journal_year                    2003
_chemical_formula_sum            'C19 H39 N3 Si U'
_chemical_formula_weight         575.65
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                90.554(16)
_cell_angle_beta                 110.215(14)
_cell_angle_gamma                104.660(17)
_cell_formula_units_Z            2
_cell_length_a                   9.3063(15)
_cell_length_b                   10.624(3)
_cell_length_c                   13.063(3)
_cell_measurement_temperature    153(2)
_cell_volume                     1165.8(4)
_diffrn_ambient_temperature      153(2)
_exptl_crystal_density_diffrn    1.640
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_database_code               4062441
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.86661(2) 0.309675(15) 0.253567(14) 0.03350(7) Uani 1 1 d . . .
Si1 Si 0.60877(17) 0.03900(13) 0.25272(12) 0.0384(3) Uani 1 1 d . . .
N1 N 0.7331(4) 0.1718(4) 0.3435(3) 0.0327(8) Uani 1 1 d . . .
N2 N 0.7940(6) 0.4930(4) 0.2345(4) 0.0470(11) Uani 1 1 d . . .
N3 N 1.1288(5) 0.3558(5) 0.3303(4) 0.0481(11) Uani 1 1 d . . .
C1 C 0.6750(6) 0.0897(5) 0.1346(4) 0.0374(10) Uani 1 1 d . . .
C2 C 0.6275(7) 0.1879(5) 0.0661(4) 0.0413(11) Uani 1 1 d . . .
C3 C 0.7519(7) 0.2475(5) 0.0281(4) 0.0461(12) Uani 1 1 d . . .
C4 C 0.8762(7) 0.1857(5) 0.0701(4) 0.0455(12) Uani 1 1 d . . .
C5 C 0.8301(6) 0.0894(5) 0.1348(4) 0.0395(11) Uani 1 1 d . . .
C6 C 0.4742(7) 0.2261(6) 0.0402(5) 0.0579(15) Uani 1 1 d . . .
H6A H 0.4776 0.3018 -0.0021 0.087 Uiso 1 1 calc R . .
H6B H 0.4610 0.2487 0.1087 0.087 Uiso 1 1 calc R . .
H6C H 0.3846 0.1526 -0.0029 0.087 Uiso 1 1 calc R . .
C7 C 0.7523(9) 0.3524(7) -0.0500(5) 0.0699(19) Uani 1 1 d . . .
H7A H 0.7118 0.3109 -0.1255 0.105 Uiso 1 1 calc R . .
H7B H 0.8612 0.4079 -0.0321 0.105 Uiso 1 1 calc R . .
H7C H 0.6841 0.4061 -0.0427 0.105 Uiso 1 1 calc R . .
C8 C 1.0275(8) 0.2141(7) 0.0430(6) 0.0640(17) Uani 1 1 d . . .
H8A H 1.1003 0.1676 0.0893 0.096 Uiso 1 1 calc R . .
H8B H 1.0793 0.3084 0.0566 0.096 Uiso 1 1 calc R . .
H8C H 1.0002 0.1846 -0.0344 0.096 Uiso 1 1 calc R . .
C9 C 0.9307(7) 0.0035(6) 0.1962(5) 0.0559(15) Uani 1 1 d . . .
H9A H 1.0318 0.0251 0.1838 0.084 Uiso 1 1 calc R . .
H9B H 0.8739 -0.0885 0.1698 0.084 Uiso 1 1 calc R . .
H9C H 0.9517 0.0183 0.2749 0.084 Uiso 1 1 calc R . .
C10 C 0.6372(9) -0.1242(5) 0.2953(6) 0.0583(16) Uani 1 1 d . . .
H10A H 0.7512 -0.1182 0.3252 0.087 Uiso 1 1 calc R . .
H10B H 0.5845 -0.1903 0.2315 0.087 Uiso 1 1 calc R . .
H10C H 0.5909 -0.1493 0.3515 0.087 Uiso 1 1 calc R . .
C11 C 0.3906(6) 0.0270(8) 0.2217(5) 0.0629(18) Uani 1 1 d . . .
H11A H 0.3571 -0.0166 0.2787 0.094 Uiso 1 1 calc R . .
H11B H 0.3265 -0.0236 0.1502 0.094 Uiso 1 1 calc R . .
H11C H 0.3755 0.1151 0.2202 0.094 Uiso 1 1 calc R . .
C12 C 0.7598(6) 0.2029(5) 0.4611(4) 0.0413(11) Uani 1 1 d . . .
C13 C 0.8324(9) 0.1052(6) 0.5328(5) 0.0634(17) Uani 1 1 d . . .
H13A H 0.7657 0.0160 0.5037 0.095 Uiso 1 1 calc R . .
H13B H 0.8383 0.1233 0.6081 0.095 Uiso 1 1 calc R . .
H13C H 0.9397 0.1138 0.5327 0.095 Uiso 1 1 calc R . .
C14 C 0.6037(8) 0.2051(7) 0.4756(6) 0.0628(17) Uani 1 1 d . . .
H14A H 0.5565 0.2666 0.4288 0.094 Uiso 1 1 calc R . .
H14B H 0.6254 0.2329 0.5525 0.094 Uiso 1 1 calc R . .
H14C H 0.5295 0.1173 0.4548 0.094 Uiso 1 1 calc R . .
C15 C 0.8763(7) 0.3400(6) 0.4997(5) 0.0518(13) Uani 1 1 d . . .
H15A H 0.9790 0.3394 0.4952 0.078 Uiso 1 1 calc R . .
H15B H 0.8909 0.3651 0.5758 0.078 Uiso 1 1 calc R . .
H15C H 0.8332 0.4032 0.4528 0.078 Uiso 1 1 calc R . .
C16 C 0.6547(10) 0.5085(8) 0.2541(7) 0.079(2) Uani 1 1 d . . .
H16A H 0.6871 0.5805 0.3118 0.119 Uiso 1 1 calc R . .
H16B H 0.6031 0.4273 0.2772 0.119 Uiso 1 1 calc R . .
H16C H 0.5799 0.5280 0.1864 0.119 Uiso 1 1 calc R . .
C17 C 0.8681(9) 0.6059(7) 0.1909(6) 0.079(2) Uani 1 1 d . . .
H17A H 0.7944 0.6149 0.1185 0.118 Uiso 1 1 calc R . .
H17B H 0.9657 0.5942 0.1842 0.118 Uiso 1 1 calc R . .
H17C H 0.8942 0.6848 0.2406 0.118 Uiso 1 1 calc R . .
C18 C 1.2054(9) 0.2751(8) 0.4053(7) 0.083(2) Uani 1 1 d . . .
H18A H 1.2507 0.2235 0.3685 0.124 Uiso 1 1 calc R . .
H18B H 1.1274 0.2160 0.4301 0.124 Uiso 1 1 calc R . .
H18C H 1.2906 0.3303 0.4687 0.124 Uiso 1 1 calc R . .
C19 C 1.2435(9) 0.4556(9) 0.3024(7) 0.090(3) Uani 1 1 d . . .
H19A H 1.3180 0.5124 0.3689 0.135 Uiso 1 1 calc R . .
H19B H 1.1877 0.5081 0.2497 0.135 Uiso 1 1 calc R . .
H19C H 1.3024 0.4139 0.2697 0.135 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 N2 2.207(4) . ?
U1 N3 2.212(4) . ?
U1 N1 2.278(4) . ?
U1 C1 2.638(5) . ?
U1 C5 2.676(5) . ?
U1 C2 2.708(5) . ?
U1 C4 2.763(5) . ?
U1 C3 2.771(5) . ?
U1 Si1 3.2428(16) . ?
Si1 N1 1.711(4) . ?
Si1 C10 1.880(6) . ?
Si1 C1 1.886(5) . ?
Si1 C11 1.898(5) . ?
N1 C12 1.489(6) . ?
N2 C17 1.450(8) . ?
N2 C16 1.452(9) . ?
N3 C18 1.431(8) . ?
N3 C19 1.449(8) . ?
C1 C2 1.436(7) . ?
C1 C5 1.443(7) . ?
C2 C3 1.422(8) . ?
C2 C6 1.508(8) . ?
C3 C4 1.423(8) . ?
C3 C7 1.518(7) . ?
C4 C5 1.410(7) . ?
C4 C8 1.527(8) . ?
C5 C9 1.510(7) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.533(8) . ?
C12 C14 1.534(8) . ?
C12 C15 1.536(8) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
