#------------------------------------------------------------------------------
#$Date: 2016-03-21 16:51:15 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178757 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/11/4101130.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_4101130
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            'C78 H85 B2 N5 U'
_chemical_formula_weight         1352.16
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 97.6780(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.00550(10)
_cell_length_b                   27.7679(6)
_cell_length_c                   24.2432(6)
_cell_measurement_temperature    100(2)
_cell_volume                     6675.1(2)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.345
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4101130
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.241216(13) 0.890332(5) 0.247632(5) 0.01979(6) Uani 1 1 d . . .
N1 N 0.2640(3) 0.97910(13) 0.22917(15) 0.0288(7) Uani 1 1 d . . .
N2 N 0.3744(3) 0.92995(12) 0.33413(14) 0.0273(7) Uani 1 1 d . . .
N3 N 0.3020(3) 0.82408(12) 0.31809(14) 0.0279(7) Uani 1 1 d . . .
N4 N 0.1421(3) 0.81117(12) 0.20513(14) 0.0271(7) Uani 1 1 d . . .
N5 N 0.1178(3) 0.90637(14) 0.15101(14) 0.0296(8) Uani 1 1 d . . .
C1 C 0.2821(4) 1.01844(15) 0.21896(17) 0.0279(9) Uani 1 1 d . . .
C2 C 0.3115(5) 1.06787(16) 0.20474(19) 0.0375(10) Uani 1 1 d . . .
H2A H 0.3900 1.0789 0.2285 0.056 Uiso 1 1 calc R . .
H2B H 0.2361 1.0880 0.2097 0.056 Uiso 1 1 calc R . .
H2C H 0.3278 1.0693 0.1666 0.056 Uiso 1 1 calc R . .
C3 C 0.4167(4) 0.95150(15) 0.37265(17) 0.0264(8) Uani 1 1 d . . .
C4 C 0.4660(4) 0.97962(16) 0.42194(17) 0.0301(9) Uani 1 1 d . . .
H4A H 0.4526 1.0133 0.4140 0.045 Uiso 1 1 calc R . .
H4B H 0.5604 0.9734 0.4324 0.045 Uiso 1 1 calc R . .
H4C H 0.4175 0.9707 0.4520 0.045 Uiso 1 1 calc R . .
C5 C 0.3227(4) 0.79342(16) 0.34940(18) 0.0332(10) Uani 1 1 d . . .
C6 C 0.3420(6) 0.7535(2) 0.3889(2) 0.0546(15) Uani 1 1 d . . .
H6A H 0.3757 0.7657 0.4251 0.082 Uiso 1 1 calc R . .
H6B H 0.4056 0.7311 0.3772 0.082 Uiso 1 1 calc R . .
H6C H 0.2574 0.7376 0.3903 0.082 Uiso 1 1 calc R . .
C7 C 0.0916(4) 0.77889(15) 0.18052(17) 0.0273(9) Uani 1 1 d . . .
C8 C 0.0285(4) 0.73877(15) 0.14867(18) 0.0319(9) Uani 1 1 d . . .
H8A H -0.0511 0.7498 0.1256 0.048 Uiso 1 1 calc R . .
H8B H 0.0043 0.7144 0.1736 0.048 Uiso 1 1 calc R . .
H8C H 0.0905 0.7255 0.1257 0.048 Uiso 1 1 calc R . .
C9 C 0.0562(4) 0.90297(15) 0.10850(18) 0.0275(9) Uani 1 1 d . . .
C10 C -0.0276(5) 0.89734(18) 0.05475(18) 0.0376(11) Uani 1 1 d . . .
H10A H -0.0782 0.8680 0.0546 0.056 Uiso 1 1 calc R . .
H10B H 0.0290 0.8962 0.0257 0.056 Uiso 1 1 calc R . .
H10C H -0.0884 0.9241 0.0485 0.056 Uiso 1 1 calc R . .
C11 C -0.0048(4) 0.93810(17) 0.25448(19) 0.0343(10) Uani 1 1 d . . .
C12 C 0.0705(4) 0.94385(15) 0.30747(19) 0.0294(9) Uani 1 1 d . . .
C13 C 0.0828(4) 0.89822(15) 0.33377(17) 0.0276(9) Uani 1 1 d . . .
C14 C 0.0125(4) 0.86433(15) 0.29685(18) 0.0271(9) Uani 1 1 d . . .
C15 C -0.0395(4) 0.88908(16) 0.24809(18) 0.0302(9) Uani 1 1 d . . .
C16 C -0.0568(6) 0.9782(2) 0.2159(3) 0.0666(18) Uani 1 1 d . . .
H16A H -0.1181 0.9978 0.2334 0.100 Uiso 1 1 calc R . .
H16B H -0.1030 0.9649 0.1821 0.100 Uiso 1 1 calc R . .
H16C H 0.0173 0.9976 0.2075 0.100 Uiso 1 1 calc R . .
C17 C 0.1081(5) 0.99112(18) 0.3352(3) 0.0563(16) Uani 1 1 d . . .
H17A H 0.2035 0.9961 0.3369 0.084 Uiso 1 1 calc R . .
H17B H 0.0840 0.9909 0.3722 0.084 Uiso 1 1 calc R . .
H17C H 0.0608 1.0167 0.3142 0.084 Uiso 1 1 calc R . .
C18 C 0.1348(5) 0.8899(2) 0.39409(19) 0.0521(15) Uani 1 1 d . . .
H18A H 0.1519 0.9203 0.4125 0.078 Uiso 1 1 calc R . .
H18B H 0.2169 0.8717 0.3970 0.078 Uiso 1 1 calc R . .
H18C H 0.0688 0.8724 0.4114 0.078 Uiso 1 1 calc R . .
C19 C -0.0180(5) 0.81342(17) 0.3117(3) 0.0538(15) Uani 1 1 d . . .
H19A H -0.1139 0.8091 0.3088 0.081 Uiso 1 1 calc R . .
H19B H 0.0222 0.8068 0.3491 0.081 Uiso 1 1 calc R . .
H19C H 0.0181 0.7917 0.2866 0.081 Uiso 1 1 calc R . .
C20 C -0.1406(5) 0.8684(3) 0.2025(2) 0.0600(16) Uani 1 1 d . . .
H20A H -0.1039 0.8400 0.1878 0.090 Uiso 1 1 calc R . .
H20B H -0.1603 0.8918 0.1734 0.090 Uiso 1 1 calc R . .
H20C H -0.2220 0.8603 0.2174 0.090 Uiso 1 1 calc R . .
C21 C 0.4272(4) 0.90716(16) 0.17184(17) 0.0287(9) Uani 1 1 d . . .
C22 C 0.5014(4) 0.91298(15) 0.22543(17) 0.0261(8) Uani 1 1 d . . .
C23 C 0.5134(4) 0.86752(15) 0.25192(16) 0.0243(8) Uani 1 1 d . . .
C24 C 0.4459(4) 0.83321(15) 0.21451(17) 0.0266(8) Uani 1 1 d . . .
C25 C 0.3919(4) 0.85810(16) 0.16526(17) 0.0287(9) Uani 1 1 d . . .
C26 C 0.4117(5) 0.94432(19) 0.12635(19) 0.0424(12) Uani 1 1 d . . .
H26A H 0.3428 0.9669 0.1328 0.064 Uiso 1 1 calc R . .
H26B H 0.3869 0.9288 0.0911 0.064 Uiso 1 1 calc R . .
H26C H 0.4955 0.9611 0.1260 0.064 Uiso 1 1 calc R . .
C27 C 0.5783(4) 0.95750(16) 0.2467(2) 0.0362(10) Uani 1 1 d . . .
H27A H 0.5661 0.9822 0.2188 0.054 Uiso 1 1 calc R . .
H27B H 0.6724 0.9499 0.2551 0.054 Uiso 1 1 calc R . .
H27C H 0.5452 0.9687 0.2799 0.054 Uiso 1 1 calc R . .
C28 C 0.6031(4) 0.85565(17) 0.30537(18) 0.0324(10) Uani 1 1 d . . .
H28A H 0.6955 0.8615 0.3007 0.049 Uiso 1 1 calc R . .
H28B H 0.5920 0.8224 0.3145 0.049 Uiso 1 1 calc R . .
H28C H 0.5790 0.8755 0.3349 0.049 Uiso 1 1 calc R . .
C29 C 0.4551(5) 0.77951(16) 0.2211(2) 0.0398(11) Uani 1 1 d . . .
H29A H 0.5369 0.7683 0.2088 0.060 Uiso 1 1 calc R . .
H29B H 0.3791 0.7647 0.1991 0.060 Uiso 1 1 calc R . .
H29C H 0.4552 0.7712 0.2595 0.060 Uiso 1 1 calc R . .
C30 C 0.3326(4) 0.8340(2) 0.11196(19) 0.0421(12) Uani 1 1 d . . .
H30A H 0.2359 0.8352 0.1087 0.063 Uiso 1 1 calc R . .
H30B H 0.3615 0.8011 0.1122 0.063 Uiso 1 1 calc R . .
H30C H 0.3623 0.8505 0.0809 0.063 Uiso 1 1 calc R . .
B1 B 0.3898(4) 0.14006(16) 0.05410(19) 0.0237(9) Uani 1 1 d . . .
B2 B 0.7291(4) 0.39164(16) 0.89639(19) 0.0222(9) Uani 1 1 d . . .
C31 C 0.5545(4) 0.13001(14) 0.06687(16) 0.0244(8) Uani 1 1 d . . .
C32 C 0.6047(4) 0.09504(15) 0.10549(17) 0.0277(9) Uani 1 1 d . . .
H32 H 0.5442 0.0772 0.1231 0.033 Uiso 1 1 calc R . .
C33 C 0.7423(4) 0.08582(16) 0.11865(18) 0.0328(10) Uani 1 1 d . . .
H33 H 0.7723 0.0625 0.1450 0.039 Uiso 1 1 calc R . .
C34 C 0.8336(4) 0.11154(16) 0.09233(19) 0.0325(10) Uani 1 1 d . . .
H34 H 0.9255 0.1056 0.1007 0.039 Uiso 1 1 calc R . .
C35 C 0.7878(4) 0.14592(16) 0.05371(18) 0.0298(9) Uani 1 1 d . . .
H35 H 0.8489 0.1633 0.0359 0.036 Uiso 1 1 calc R . .
C36 C 0.6496(4) 0.15493(15) 0.04106(17) 0.0261(8) Uani 1 1 d . . .
H36 H 0.6204 0.1783 0.0146 0.031 Uiso 1 1 calc R . .
C37 C 0.3174(4) 0.08714(14) 0.03900(16) 0.0235(8) Uani 1 1 d . . .
C38 C 0.3720(4) 0.05608(15) 0.00155(17) 0.0279(9) Uani 1 1 d . . .
H38 H 0.4484 0.0659 -0.0134 0.034 Uiso 1 1 calc R . .
C39 C 0.3156(4) 0.01136(16) -0.01380(18) 0.0312(9) Uani 1 1 d . . .
H39 H 0.3528 -0.0077 -0.0393 0.037 Uiso 1 1 calc R . .
C40 C 0.2030(4) -0.00474(15) 0.00923(18) 0.0327(10) Uani 1 1 d . . .
H40 H 0.1640 -0.0344 -0.0011 0.039 Uiso 1 1 calc R . .
C41 C 0.1509(4) 0.02382(15) 0.04737(17) 0.0301(9) Uani 1 1 d . . .
H41 H 0.0780 0.0129 0.0640 0.036 Uiso 1 1 calc R . .
C42 C 0.2057(4) 0.06896(15) 0.06146(16) 0.0252(8) Uani 1 1 d . . .
H42 H 0.1667 0.0878 0.0868 0.030 Uiso 1 1 calc R . .
C43 C 0.3306(4) 0.16336(14) 0.10821(17) 0.0258(8) Uani 1 1 d . . .
C44 C 0.1957(4) 0.17912(14) 0.10337(18) 0.0272(9) Uani 1 1 d . . .
H44 H 0.1433 0.1772 0.0688 0.033 Uiso 1 1 calc R . .
C45 C 0.1372(4) 0.19743(15) 0.14809(19) 0.0324(9) Uani 1 1 d . . .
H45 H 0.0476 0.2074 0.1431 0.039 Uiso 1 1 calc R . .
C46 C 0.2145(5) 0.20073(16) 0.20063(19) 0.0358(10) Uani 1 1 d . . .
H46 H 0.1766 0.2125 0.2309 0.043 Uiso 1 1 calc R . .
C47 C 0.3471(4) 0.18632(14) 0.20676(18) 0.0306(9) Uani 1 1 d . . .
H47 H 0.3989 0.1883 0.2415 0.037 Uiso 1 1 calc R . .
C48 C 0.4054(4) 0.16861(14) 0.16141(17) 0.0256(8) Uani 1 1 d . . .
H48 H 0.4961 0.1601 0.1666 0.031 Uiso 1 1 calc R . .
C49 C 0.3595(4) 0.17836(15) 0.00167(17) 0.0279(9) Uani 1 1 d . . .
C50 C 0.3470(4) 0.16535(17) -0.05477(18) 0.0322(9) Uani 1 1 d . . .
H50 H 0.3443 0.1328 -0.0638 0.039 Uiso 1 1 calc R . .
C51 C 0.3384(4) 0.19894(19) -0.0978(2) 0.0408(11) Uani 1 1 d . . .
H51 H 0.3317 0.1885 -0.1345 0.049 Uiso 1 1 calc R . .
C52 C 0.3400(5) 0.24815(19) -0.0861(2) 0.0456(13) Uani 1 1 d . . .
H52 H 0.3353 0.2708 -0.1145 0.055 Uiso 1 1 calc R . .
C53 C 0.3486(5) 0.26216(18) -0.0310(2) 0.0439(12) Uani 1 1 d . . .
H53 H 0.3491 0.2948 -0.0222 0.053 Uiso 1 1 calc R . .
C54 C 0.3565(4) 0.22821(16) 0.0110(2) 0.0338(10) Uani 1 1 d . . .
H54 H 0.3601 0.2390 0.0475 0.041 Uiso 1 1 calc R . .
C55 C 0.7731(4) 0.37562(14) 0.83597(16) 0.0234(8) Uani 1 1 d . . .
C56 C 0.7024(4) 0.34106(14) 0.80110(17) 0.0264(8) Uani 1 1 d . . .
H56 H 0.6233 0.3283 0.8113 0.032 Uiso 1 1 calc R . .
C57 C 0.7454(4) 0.32500(17) 0.75191(16) 0.0318(9) Uani 1 1 d . . .
H57 H 0.6943 0.3026 0.7297 0.038 Uiso 1 1 calc R . .
C58 C 0.8655(4) 0.34267(16) 0.73615(18) 0.0341(10) Uani 1 1 d . . .
H58 H 0.8944 0.3326 0.7031 0.041 Uiso 1 1 calc R . .
C59 C 0.9406(4) 0.37525(16) 0.77037(19) 0.0328(9) Uani 1 1 d . . .
H59 H 1.0223 0.3864 0.7610 0.039 Uiso 1 1 calc R . .
C60 C 0.8945(4) 0.39149(14) 0.81896(17) 0.0278(9) Uani 1 1 d . . .
H60 H 0.9464 0.4138 0.8410 0.033 Uiso 1 1 calc R . .
C61 C 0.8068(4) 0.35207(14) 0.93975(16) 0.0234(8) Uani 1 1 d . . .
C62 C 0.9428(4) 0.35721(15) 0.96250(17) 0.0279(9) Uani 1 1 d . . .
H62 H 0.9863 0.3860 0.9566 0.033 Uiso 1 1 calc R . .
C63 C 1.0154(4) 0.32133(16) 0.99335(18) 0.0327(10) Uani 1 1 d . . .
H63 H 1.1058 0.3260 1.0070 0.039 Uiso 1 1 calc R . .
C64 C 0.9507(5) 0.27808(16) 1.00367(19) 0.0365(10) Uani 1 1 d . . .
H64 H 0.9975 0.2540 1.0248 0.044 Uiso 1 1 calc R . .
C65 C 0.8167(4) 0.27151(16) 0.98214(18) 0.0331(9) Uani 1 1 d . . .
H65 H 0.7731 0.2428 0.9883 0.040 Uiso 1 1 calc R . .
C66 C 0.7477(4) 0.30810(15) 0.95117(17) 0.0283(9) Uani 1 1 d . . .
H66 H 0.6576 0.3031 0.9373 0.034 Uiso 1 1 calc R . .
C67 C 0.5657(4) 0.39152(13) 0.89824(17) 0.0237(8) Uani 1 1 d . . .
C68 C 0.5142(4) 0.38940(14) 0.94931(18) 0.0275(9) Uani 1 1 d . . .
H68 H 0.5745 0.3855 0.9817 0.033 Uiso 1 1 calc R . .
C69 C 0.3778(4) 0.39289(14) 0.9538(2) 0.0329(10) Uani 1 1 d . . .
H69 H 0.3486 0.3915 0.9886 0.039 Uiso 1 1 calc R . .
C70 C 0.2858(5) 0.39835(16) 0.9068(2) 0.0384(11) Uani 1 1 d . . .
H70 H 0.1941 0.4003 0.9095 0.046 Uiso 1 1 calc R . .
C71 C 0.3310(4) 0.40084(17) 0.8554(2) 0.0363(10) Uani 1 1 d . . .
H71 H 0.2695 0.4042 0.8233 0.044 Uiso 1 1 calc R . .
C72 C 0.4683(4) 0.39832(15) 0.85165(19) 0.0312(9) Uani 1 1 d . . .
H72 H 0.4967 0.4013 0.8168 0.037 Uiso 1 1 calc R . .
C73 C 0.7750(3) 0.44743(14) 0.91239(16) 0.0227(8) Uani 1 1 d . . .
C74 C 0.8040(4) 0.46342(15) 0.96768(17) 0.0273(9) Uani 1 1 d . . .
H74 H 0.8038 0.4409 0.9961 0.033 Uiso 1 1 calc R . .
C75 C 0.8330(4) 0.51099(16) 0.98209(19) 0.0315(9) Uani 1 1 d . . .
H75 H 0.8537 0.5196 1.0193 0.038 Uiso 1 1 calc R . .
C76 C 0.8308(4) 0.54568(15) 0.94072(19) 0.0311(9) Uani 1 1 d . . .
H76 H 0.8493 0.5777 0.9500 0.037 Uiso 1 1 calc R . .
C77 C 0.8009(4) 0.53216(15) 0.88552(19) 0.0317(9) Uani 1 1 d . . .
H77 H 0.8004 0.5551 0.8575 0.038 Uiso 1 1 calc R . .
C78 C 0.7715(4) 0.48418(14) 0.87177(17) 0.0270(8) Uani 1 1 d . . .
H78 H 0.7488 0.4760 0.8345 0.032 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
U N1 2.521(4) . ?
U N3 2.529(3) . ?
U N5 2.537(3) . ?
U N4 2.570(3) . ?
U N2 2.576(3) . ?
U C23 2.784(4) . ?
U C24 2.792(4) . ?
U C13 2.794(4) . ?
U C22 2.799(4) . ?
U C25 2.805(4) . ?
U C12 2.809(4) . ?
U C15 2.811(4) . ?
U C14 2.812(4) . ?
U C11 2.820(4) . ?
U C21 2.823(4) . ?
N1 C1 1.140(5) . ?
N2 C3 1.141(5) . ?
N3 C5 1.141(5) . ?
N4 C7 1.155(5) . ?
N5 C9 1.132(5) . ?
C1 C2 1.455(6) . ?
C3 C4 1.457(6) . ?
C5 C6 1.460(6) . ?
C7 C8 1.451(6) . ?
C9 C10 1.460(6) . ?
C11 C15 1.408(6) . ?
C11 C12 1.409(6) . ?
C11 C16 1.502(6) . ?
C12 C13 1.416(6) . ?
C12 C17 1.500(6) . ?
C13 C14 1.419(6) . ?
C13 C18 1.503(6) . ?
C14 C15 1.406(6) . ?
C14 C19 1.500(6) . ?
C15 C20 1.508(6) . ?
C21 C25 1.411(6) . ?
C21 C22 1.416(6) . ?
C21 C26 1.503(6) . ?
C22 C23 1.414(6) . ?
C22 C27 1.510(6) . ?
C23 C24 1.422(6) . ?
C23 C28 1.511(5) . ?
C24 C25 1.422(6) . ?
C24 C29 1.501(6) . ?
C25 C30 1.505(6) . ?
B1 C43 1.643(6) . ?
B1 C49 1.654(6) . ?
B1 C37 1.657(6) . ?
B1 C31 1.659(5) . ?
B2 C67 1.641(6) . ?
B2 C61 1.643(6) . ?
B2 C55 1.646(6) . ?
B2 C73 1.647(6) . ?
C31 C36 1.391(6) . ?
C31 C32 1.395(6) . ?
C32 C33 1.394(6) . ?
C33 C34 1.381(6) . ?
C34 C35 1.372(6) . ?
C35 C36 1.399(5) . ?
C37 C42 1.401(5) . ?
C37 C38 1.414(6) . ?
C38 C39 1.394(6) . ?
C39 C40 1.395(6) . ?
C40 C41 1.373(6) . ?
C41 C42 1.392(6) . ?
C43 C44 1.409(5) . ?
C43 C48 1.410(5) . ?
C44 C45 1.395(6) . ?
C45 C46 1.402(6) . ?
C46 C47 1.375(6) . ?
C47 C48 1.400(6) . ?
C49 C54 1.404(6) . ?
C49 C50 1.404(6) . ?
C50 C51 1.393(6) . ?
C51 C52 1.395(7) . ?
C52 C53 1.381(7) . ?
C53 C54 1.383(6) . ?
C55 C60 1.404(6) . ?
C55 C56 1.406(5) . ?
C56 C57 1.394(6) . ?
C57 C58 1.398(6) . ?
C58 C59 1.380(6) . ?
C59 C60 1.396(6) . ?
C61 C66 1.400(6) . ?
C61 C62 1.406(5) . ?
C62 C63 1.391(6) . ?
C63 C64 1.402(6) . ?
C64 C65 1.384(6) . ?
C65 C66 1.390(6) . ?
C67 C72 1.403(6) . ?
C67 C68 1.405(6) . ?
C68 C69 1.387(6) . ?
C69 C70 1.376(7) . ?
C70 C71 1.382(7) . ?
C71 C72 1.391(6) . ?
C73 C74 1.405(6) . ?
C73 C78 1.415(6) . ?
C74 C75 1.387(6) . ?
C75 C76 1.389(6) . ?
C76 C77 1.384(6) . ?
C77 C78 1.395(6) . ?
