#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/11/4101131.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_4101131
loop_
_publ_author_name
'Maynadié, J.'
'Berthet, J. C.'
'Thuéry, P.'
'Ephritikhine, M.'
_publ_section_title
;
An Unprecedented Type of Linear Metallocene with an f-Element
;
_journal_issue                   4
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1082
_journal_page_last               1083
_journal_paper_doi               10.1021/ja057226s
_journal_volume                  128
_journal_year                    2006
_chemical_formula_sum            'C35 H52.5 I2 N7.5 U'
_chemical_formula_weight         1070.18
_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                 116.1030(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   21.0005(5)
_cell_length_b                   19.4352(5)
_cell_length_c                   22.9247(3)
_cell_measurement_temperature    100(2)
_cell_volume                     8402.4(3)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.692
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C35 H52.50 I2 N7.50 U'
_cod_database_code               4101131
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
U U 0.886566(8) 0.249347(7) 0.882436(7) 0.01443(6) Uani 1 1 d . . .
I1 I 0.5000 0.04926(2) 0.7500 0.03700(12) Uani 1 2 d S . .
I2 I 0.5000 0.44323(2) 0.7500 0.03103(11) Uani 1 2 d S . .
I3 I 0.164829(17) 0.093320(16) 0.061781(15) 0.03131(9) Uani 1 1 d . . .
N1 N 0.76959(19) 0.30775(19) 0.81022(17) 0.0222(8) Uani 1 1 d . . .
N2 N 0.90716(19) 0.37883(19) 0.89433(16) 0.0200(7) Uani 1 1 d . . .
N3 N 1.0147(2) 0.2710(2) 0.96196(17) 0.0222(8) Uani 1 1 d . . .
N4 N 0.9475(2) 0.13258(19) 0.91551(17) 0.0206(8) Uani 1 1 d . . .
N5 N 0.79501(19) 0.15468(19) 0.82780(16) 0.0198(8) Uani 1 1 d . . .
C1 C 0.7211(3) 0.3367(3) 0.7751(2) 0.0305(11) Uani 1 1 d . . .
C2 C 0.6606(3) 0.3767(4) 0.7291(3) 0.0566(18) Uani 1 1 d . . .
H2A H 0.6637 0.4230 0.7447 0.085 Uiso 1 1 calc R . .
H2B H 0.6173 0.3560 0.7249 0.085 Uiso 1 1 calc R . .
H2C H 0.6613 0.3772 0.6875 0.085 Uiso 1 1 calc R . .
C3 C 0.9200(2) 0.4364(2) 0.8934(2) 0.0215(9) Uani 1 1 d . . .
C4 C 0.9356(3) 0.5082(2) 0.8896(2) 0.0277(10) Uani 1 1 d . . .
H4A H 0.9471 0.5149 0.8538 0.042 Uiso 1 1 calc R . .
H4B H 0.9751 0.5218 0.9293 0.042 Uiso 1 1 calc R . .
H4C H 0.8949 0.5355 0.8831 0.042 Uiso 1 1 calc R . .
C5 C 1.0718(3) 0.2802(3) 0.9985(2) 0.0362(12) Uani 1 1 d . . .
C6 C 1.1443(3) 0.2909(3) 1.0476(3) 0.0652(19) Uani 1 1 d U . .
H6A H 1.1437 0.3089 1.0864 0.098 Uiso 1 1 calc R . .
H6B H 1.1675 0.3230 1.0315 0.098 Uiso 1 1 calc R . .
H6C H 1.1693 0.2479 1.0572 0.098 Uiso 1 1 calc R . .
C7 C 0.9692(2) 0.0778(2) 0.91862(19) 0.0200(9) Uani 1 1 d . . .
C8 C 0.9959(2) 0.0086(2) 0.9200(2) 0.0244(10) Uani 1 1 d . . .
H8A H 0.9654 -0.0239 0.9268 0.037 Uiso 1 1 calc R . .
H8B H 1.0429 0.0049 0.9547 0.037 Uiso 1 1 calc R . .
H8C H 0.9971 -0.0010 0.8794 0.037 Uiso 1 1 calc R . .
C9 C 0.7584(2) 0.1087(2) 0.8110(2) 0.0231(9) Uani 1 1 d . . .
C10 C 0.7137(3) 0.0476(3) 0.7912(2) 0.0346(12) Uani 1 1 d . . .
H10A H 0.7090 0.0323 0.7496 0.052 Uiso 1 1 calc R . .
H10B H 0.6677 0.0584 0.7881 0.052 Uiso 1 1 calc R . .
H10C H 0.7350 0.0118 0.8227 0.052 Uiso 1 1 calc R . .
C11 C 0.7927(2) 0.2346(2) 0.9396(2) 0.0209(9) Uani 1 1 d . . .
C12 C 0.8227(2) 0.3009(2) 0.9575(2) 0.0215(9) Uani 1 1 d . . .
C13 C 0.8952(2) 0.2934(2) 1.0023(2) 0.0224(9) Uani 1 1 d . . .
C14 C 0.9100(2) 0.2220(2) 1.0109(2) 0.0202(9) Uani 1 1 d . . .
C15 C 0.8470(2) 0.1862(2) 0.9721(2) 0.0198(9) Uani 1 1 d . . .
C16 C 0.7147(2) 0.2199(3) 0.9022(2) 0.0254(10) Uani 1 1 d . . .
H16A H 0.6905 0.2345 0.9271 0.038 Uiso 1 1 calc R . .
H16B H 0.7076 0.1714 0.8938 0.038 Uiso 1 1 calc R . .
H16C H 0.6962 0.2445 0.8617 0.038 Uiso 1 1 calc R . .
C17 C 0.7824(3) 0.3680(2) 0.9430(2) 0.0271(10) Uani 1 1 d . . .
H17A H 0.7380 0.3627 0.9051 0.041 Uiso 1 1 calc R . .
H17B H 0.8099 0.4032 0.9354 0.041 Uiso 1 1 calc R . .
H17C H 0.7737 0.3807 0.9793 0.041 Uiso 1 1 calc R . .
C18 C 0.9428(3) 0.3507(2) 1.0422(2) 0.0266(10) Uani 1 1 d . . .
H18A H 0.9429 0.3520 1.0840 0.040 Uiso 1 1 calc R . .
H18B H 0.9257 0.3938 1.0204 0.040 Uiso 1 1 calc R . .
H18C H 0.9902 0.3429 1.0474 0.040 Uiso 1 1 calc R . .
C19 C 0.9765(2) 0.1890(2) 1.0613(2) 0.0267(10) Uani 1 1 d . . .
H19A H 1.0106 0.2240 1.0842 0.040 Uiso 1 1 calc R . .
H19B H 0.9960 0.1585 1.0403 0.040 Uiso 1 1 calc R . .
H19C H 0.9652 0.1634 1.0913 0.040 Uiso 1 1 calc R . .
C20 C 0.8376(3) 0.1091(2) 0.9754(2) 0.0259(10) Uani 1 1 d . . .
H20A H 0.7892 0.0970 0.9483 0.039 Uiso 1 1 calc R . .
H20B H 0.8499 0.0960 1.0195 0.039 Uiso 1 1 calc R . .
H20C H 0.8680 0.0856 0.9606 0.039 Uiso 1 1 calc R . .
C21 C 0.8586(2) 0.2426(2) 0.7516(2) 0.0173(9) Uani 1 1 d . . .
C22 C 0.8919(2) 0.3070(2) 0.7716(2) 0.0181(8) Uani 1 1 d . . .
C23 C 0.9640(2) 0.2946(2) 0.8152(2) 0.0178(8) Uani 1 1 d . . .
C24 C 0.9745(2) 0.2220(2) 0.8214(2) 0.0193(9) Uani 1 1 d . . .
C25 C 0.9089(2) 0.1905(2) 0.7816(2) 0.0192(9) Uani 1 1 d . . .
C26 C 0.7857(2) 0.2306(3) 0.6965(2) 0.0263(10) Uani 1 1 d . . .
H26A H 0.7904 0.2093 0.6608 0.039 Uiso 1 1 calc R . .
H26B H 0.7616 0.2738 0.6827 0.039 Uiso 1 1 calc R . .
H26C H 0.7590 0.2010 0.7111 0.039 Uiso 1 1 calc R . .
C27 C 0.8605(2) 0.3761(2) 0.7431(2) 0.0244(9) Uani 1 1 d . . .
H27A H 0.8297 0.3709 0.6977 0.037 Uiso 1 1 calc R . .
H27B H 0.8979 0.4077 0.7487 0.037 Uiso 1 1 calc R . .
H27C H 0.8339 0.3936 0.7649 0.037 Uiso 1 1 calc R . .
C28 C 1.0223(2) 0.3476(2) 0.8410(2) 0.0244(9) Uani 1 1 d . . .
H28A H 1.0058 0.3899 0.8175 0.037 Uiso 1 1 calc R . .
H28B H 1.0626 0.3313 0.8358 0.037 Uiso 1 1 calc R . .
H28C H 1.0357 0.3554 0.8863 0.037 Uiso 1 1 calc R . .
C29 C 1.0454(2) 0.1873(2) 0.8544(2) 0.0255(10) Uani 1 1 d . . .
H29A H 1.0393 0.1384 0.8490 0.038 Uiso 1 1 calc R . .
H29B H 1.0669 0.1984 0.8998 0.038 Uiso 1 1 calc R . .
H29C H 1.0754 0.2030 0.8353 0.038 Uiso 1 1 calc R . .
C30 C 0.8979(3) 0.1149(2) 0.7642(2) 0.0268(10) Uani 1 1 d . . .
H30A H 0.8764 0.0930 0.7886 0.040 Uiso 1 1 calc R . .
H30B H 0.9428 0.0937 0.7742 0.040 Uiso 1 1 calc R . .
H30C H 0.8675 0.1101 0.7186 0.040 Uiso 1 1 calc R . .
N6 N 0.2585(3) 0.0196(3) 0.8420(3) 0.0651(16) Uani 1 1 d U . .
C31 C 0.2240(3) 0.0247(3) 0.8681(3) 0.0412(14) Uani 1 1 d . . .
C32 C 0.1783(3) 0.0297(3) 0.9002(3) 0.0400(13) Uani 1 1 d . . .
H32A H 0.1323 0.0120 0.8721 0.060 Uiso 1 1 calc R . .
H32B H 0.1742 0.0770 0.9101 0.060 Uiso 1 1 calc R . .
H32C H 0.1982 0.0034 0.9397 0.060 Uiso 1 1 calc R . .
N7 N 0.1060(3) 0.5485(3) 0.4937(2) 0.0471(12) Uani 1 1 d . . .
C33 C 0.1279(3) 0.5315(2) 0.4588(2) 0.0306(11) Uani 1 1 d . . .
C34 C 0.1534(3) 0.5093(3) 0.4120(3) 0.0393(12) Uani 1 1 d . . .
H34A H 0.1700 0.4627 0.4212 0.059 Uiso 1 1 calc R . .
H34B H 0.1916 0.5386 0.4152 0.059 Uiso 1 1 calc R . .
H34C H 0.1155 0.5120 0.3689 0.059 Uiso 1 1 calc R . .
N8 N 0.6132(5) 0.1951(6) 0.6998(5) 0.050(3) Uani 0.50 1 d P . .
C35 C 0.5739(7) 0.2142(7) 0.7178(6) 0.052(3) Uani 0.50 1 d P . .
C36 C 0.5219(11) 0.2394(7) 0.7359(10) 0.072(4) Uani 0.50 1 d PU . .
H36A H 0.4873 0.2653 0.7005 0.107 Uiso 0.50 1 d PR . .
H36B H 0.5434 0.2684 0.7735 0.107 Uiso 0.50 1 d PR . .
H36C H 0.5000 0.2011 0.7500 0.107 Uiso 1 2 d SR . .
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
U N3 2.535(4) . ?
U N1 2.547(4) . ?
U N2 2.548(4) . ?
U N4 2.551(4) . ?
U N5 2.556(4) . ?
U C12 2.792(4) . ?
U C21 2.794(4) . ?
U C25 2.797(4) . ?
U C13 2.807(4) . ?
U C14 2.813(4) . ?
U C24 2.814(4) . ?
U C15 2.816(4) . ?
U C11 2.822(4) . ?
U C22 2.824(4) . ?
U C23 2.828(4) . ?
N1 C1 1.132(6) . ?
N2 C3 1.154(6) . ?
N3 C5 1.134(6) . ?
N4 C7 1.148(6) . ?
N5 C9 1.130(6) . ?
C1 C2 1.467(7) . ?
C3 C4 1.444(6) . ?
C5 C6 1.456(8) . ?
C7 C8 1.452(6) . ?
C9 C10 1.458(6) . ?
C11 C15 1.411(6) . ?
C11 C12 1.414(6) . ?
C11 C16 1.504(7) . ?
C12 C13 1.421(6) . ?
C12 C17 1.510(6) . ?
C13 C14 1.417(7) . ?
C13 C18 1.507(6) . ?
C14 C15 1.411(6) . ?
C14 C19 1.509(6) . ?
C15 C20 1.516(6) . ?
C21 C25 1.406(6) . ?
C21 C22 1.409(6) . ?
C21 C26 1.513(6) . ?
C22 C23 1.419(6) . ?
C22 C27 1.512(6) . ?
C23 C24 1.426(6) . ?
C23 C28 1.508(6) . ?
C24 C25 1.413(6) . ?
C24 C29 1.502(6) . ?
C25 C30 1.513(6) . ?
N6 C31 1.128(7) . ?
C31 C32 1.445(8) . ?
N7 C33 1.133(7) . ?
C33 C34 1.460(7) . ?
N8 C35 1.134(17) . ?
C35 C36 1.42(2) . ?
