#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/15/4061550.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_4061550
loop_
_publ_author_name
'Roger, M.'
'Belkhiri, L.'
'Thuéry, P.'
'Arliguie, T.'
'Fourmigué, M.'
'Boucekkine, A.'
'Ephritikhine, M.'
_publ_section_title
;
Lanthanide(III) / Actinide(III) Differentiation
 in Mixed Cyclopentadienyl / Dithiolene Compounds from
 X-Ray Diffraction and Density Functional Theory Analysis
;
_journal_issue                   21
_journal_name_full               Organometallics
_journal_page_first              4940
_journal_page_last               4952
_journal_paper_doi               10.1021/om050329z
_journal_volume                  24
_journal_year                    2005
_chemical_formula_sum            'C44 H74 Ce K O10 S4'
_chemical_formula_weight         1070.49
_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                 113.320(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.6644(14)
_cell_length_b                   16.4421(11)
_cell_length_c                   16.6911(7)
_cell_measurement_temperature    100(2)
_cell_volume                     4955.8(5)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.435
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4061550
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
Ce Ce 0.142319(17) 0.318877(18) 0.40277(2) 0.02792(10) Uani 1 1 d . . .
K K 0.33092(7) 0.83341(7) 0.54594(8) 0.0309(3) Uani 1 1 d . . .
S1 S 0.23369(8) 0.43011(9) 0.36460(9) 0.0338(3) Uani 1 1 d . . .
S2 S 0.19188(8) 0.42639(9) 0.54657(9) 0.0338(3) Uani 1 1 d . . .
S3 S 0.34603(8) 0.45544(9) 0.65371(9) 0.0357(3) Uani 1 1 d . . .
S4 S 0.38768(8) 0.44479(9) 0.47234(9) 0.0335(3) Uani 1 1 d . . .
O1 O 0.3981(3) 0.7616(3) 0.7149(3) 0.0621(14) Uani 1 1 d U . .
O2 O 0.4882(3) 0.8080(3) 0.6229(3) 0.0579(13) Uani 1 1 d . . .
O3 O 0.4054(2) 0.7493(3) 0.4523(3) 0.0433(10) Uani 1 1 d . . .
O4 O 0.2965(2) 0.6658(3) 0.4860(3) 0.0399(10) Uani 1 1 d . . .
O5 O 0.2448(3) 0.7271(3) 0.6061(3) 0.0559(13) Uani 1 1 d . . .
O6A O 0.4145(3) 0.9803(4) 0.6476(4) 0.0367(16) Uani 0.757(9) 1 d P . .
O7A O 0.2803(4) 0.9263(3) 0.6584(4) 0.0441(18) Uani 0.757(9) 1 d P . .
O8A O 0.1788(3) 0.8746(4) 0.4857(5) 0.0475(18) Uani 0.757(9) 1 d P . .
O9A O 0.2505(4) 0.8933(4) 0.3661(4) 0.0384(16) Uani 0.757(9) 1 d P . .
O10A O 0.3951(3) 0.9608(4) 0.4653(4) 0.0382(15) Uani 0.757(9) 1 d P . .
O6B O 0.3764(9) 0.9705(11) 0.6781(9) 0.032(5) Uani 0.243(9) 1 d P . .
O7B O 0.2253(11) 0.9103(13) 0.6128(12) 0.039(5) Uani 0.243(9) 1 d P . .
O8B O 0.1791(9) 0.8728(12) 0.4271(13) 0.032(5) Uani 0.243(9) 1 d P . .
O9B O 0.2959(13) 0.9147(12) 0.3740(11) 0.036(5) Uani 0.243(9) 1 d P . .
O10B O 0.4195(9) 0.9717(10) 0.5298(13) 0.031(4) Uani 0.243(9) 1 d P . .
C1 C 0.2977(3) 0.4381(3) 0.4741(4) 0.0296(12) Uani 1 1 d . . .
C2 C 0.2808(3) 0.4397(3) 0.5453(3) 0.0301(12) Uani 1 1 d . . .
C3 C 0.4208(3) 0.5061(4) 0.6370(4) 0.0406(14) Uani 1 1 d . . .
H3A H 0.4028 0.5570 0.6068 0.049 Uiso 1 1 calc R . .
H3B H 0.4597 0.5186 0.6933 0.049 Uiso 1 1 calc R . .
C4 C 0.4528(3) 0.4555(4) 0.5849(4) 0.0395(14) Uani 1 1 d . . .
H4A H 0.4655 0.4020 0.6112 0.047 Uiso 1 1 calc R . .
H4B H 0.4978 0.4809 0.5865 0.047 Uiso 1 1 calc R . .
C5 C 0.1590(3) 0.1516(3) 0.3846(4) 0.0331(12) Uani 1 1 d . . .
C6 C 0.1472(3) 0.1585(3) 0.4634(4) 0.0315(12) Uani 1 1 d . . .
C7 C 0.2105(3) 0.1947(3) 0.5271(4) 0.0328(12) Uani 1 1 d . . .
C8 C 0.2616(3) 0.2109(3) 0.4887(4) 0.0306(12) Uani 1 1 d . . .
C9 C 0.2302(3) 0.1852(4) 0.4011(4) 0.0335(12) Uani 1 1 d . . .
C10 C 0.1080(4) 0.1127(4) 0.3004(4) 0.0454(16) Uani 1 1 d . . .
H10A H 0.1159 0.0550 0.3037 0.068 Uiso 1 1 calc R . .
H10B H 0.1181 0.1345 0.2529 0.068 Uiso 1 1 calc R . .
H10C H 0.0575 0.1239 0.2911 0.068 Uiso 1 1 calc R . .
C11 C 0.0817(3) 0.1265(4) 0.4794(4) 0.0443(15) Uani 1 1 d . . .
H11A H 0.0981 0.0857 0.5242 0.066 Uiso 1 1 calc R . .
H11B H 0.0464 0.1030 0.4266 0.066 Uiso 1 1 calc R . .
H11C H 0.0588 0.1703 0.4976 0.066 Uiso 1 1 calc R . .
C12 C 0.2228(4) 0.2088(4) 0.6213(4) 0.0456(16) Uani 1 1 d . . .
H12A H 0.1759 0.2099 0.6265 0.068 Uiso 1 1 calc R . .
H12B H 0.2477 0.2597 0.6406 0.068 Uiso 1 1 calc R . .
H12C H 0.2526 0.1656 0.6566 0.068 Uiso 1 1 calc R . .
C13 C 0.3387(3) 0.2434(4) 0.5356(4) 0.0432(15) Uani 1 1 d . . .
H13A H 0.3724 0.1990 0.5593 0.065 Uiso 1 1 calc R . .
H13B H 0.3400 0.2787 0.5820 0.065 Uiso 1 1 calc R . .
H13C H 0.3530 0.2734 0.4954 0.065 Uiso 1 1 calc R . .
C14 C 0.2670(4) 0.1907(4) 0.3364(4) 0.0472(16) Uani 1 1 d . . .
H14A H 0.2802 0.2462 0.3318 0.071 Uiso 1 1 calc R . .
H14B H 0.2332 0.1718 0.2803 0.071 Uiso 1 1 calc R . .
H14C H 0.3107 0.1576 0.3564 0.071 Uiso 1 1 calc R . .
C15 C 0.0134(3) 0.3234(4) 0.2445(4) 0.0335(12) Uani 1 1 d . . .
C16 C -0.0122(3) 0.3052(3) 0.3111(4) 0.0344(13) Uani 1 1 d . . .
C17 C -0.0002(3) 0.3752(4) 0.3654(4) 0.0365(13) Uani 1 1 d . . .
C18 C 0.0317(3) 0.4369(4) 0.3318(4) 0.0340(13) Uani 1 1 d . . .
C19 C 0.0403(3) 0.4047(3) 0.2576(3) 0.0307(12) Uani 1 1 d . . .
C20 C 0.0039(4) 0.2722(4) 0.1653(4) 0.0405(14) Uani 1 1 d . . .
H20A H -0.0320 0.2972 0.1140 0.061 Uiso 1 1 calc R . .
H20B H -0.0128 0.2188 0.1721 0.061 Uiso 1 1 calc R . .
H20C H 0.0504 0.2682 0.1595 0.061 Uiso 1 1 calc R . .
C21 C -0.0574(4) 0.2328(4) 0.3136(5) 0.0505(17) Uani 1 1 d . . .
H21A H -0.1088 0.2437 0.2798 0.076 Uiso 1 1 calc R . .
H21B H -0.0502 0.2217 0.3729 0.076 Uiso 1 1 calc R . .
H21C H -0.0421 0.1865 0.2898 0.076 Uiso 1 1 calc R . .
C22 C -0.0200(4) 0.3863(5) 0.4426(4) 0.0529(18) Uani 1 1 d . . .
H22A H 0.0228 0.4042 0.4917 0.079 Uiso 1 1 calc R . .
H22B H -0.0370 0.3355 0.4563 0.079 Uiso 1 1 calc R . .
H22C H -0.0585 0.4262 0.4293 0.079 Uiso 1 1 calc R . .
C23 C 0.0478(3) 0.5221(4) 0.3657(4) 0.0396(14) Uani 1 1 d . . .
H23A H 0.0750 0.5499 0.3372 0.059 Uiso 1 1 calc R . .
H23B H 0.0767 0.5209 0.4274 0.059 Uiso 1 1 calc R . .
H23C H 0.0021 0.5502 0.3542 0.059 Uiso 1 1 calc R . .
C24 C 0.0684(3) 0.4500(4) 0.1986(4) 0.0383(14) Uani 1 1 d . . .
H24A H 0.0278 0.4621 0.1445 0.057 Uiso 1 1 calc R . .
H24B H 0.1040 0.4170 0.1874 0.057 Uiso 1 1 calc R . .
H24C H 0.0914 0.4998 0.2262 0.057 Uiso 1 1 calc R . .
C25 C 0.4739(5) 0.7421(5) 0.7446(5) 0.069(2) Uani 1 1 d U . .
H25A H 0.4794 0.6892 0.7221 0.082 Uiso 1 1 calc R . .
H25B H 0.4950 0.7391 0.8078 0.082 Uiso 1 1 calc R . .
C26 C 0.5130(5) 0.8017(5) 0.7169(5) 0.073(2) Uani 1 1 d U . .
H26A H 0.5653 0.7884 0.7416 0.087 Uiso 1 1 calc R . .
H26B H 0.5072 0.8543 0.7398 0.087 Uiso 1 1 calc R . .
C27 C 0.5144(4) 0.7438(5) 0.5868(6) 0.062(2) Uani 1 1 d . . .
H27A H 0.4969 0.6918 0.5986 0.074 Uiso 1 1 calc R . .
H27B H 0.5681 0.7431 0.6110 0.074 Uiso 1 1 calc R . .
C28 C 0.4848(4) 0.7594(4) 0.4923(5) 0.0559(19) Uani 1 1 d . . .
H28A H 0.4974 0.8145 0.4822 0.067 Uiso 1 1 calc R . .
H28B H 0.5078 0.7224 0.4652 0.067 Uiso 1 1 calc R . .
C29 C 0.3845(4) 0.6690(4) 0.4248(4) 0.0437(15) Uani 1 1 d . . .
H29A H 0.4136 0.6313 0.4701 0.052 Uiso 1 1 calc R . .
H29B H 0.3935 0.6577 0.3728 0.052 Uiso 1 1 calc R . .
C30 C 0.3049(4) 0.6586(4) 0.4059(4) 0.0399(14) Uani 1 1 d . . .
H30A H 0.2760 0.7001 0.3653 0.048 Uiso 1 1 calc R . .
H30B H 0.2880 0.6057 0.3801 0.048 Uiso 1 1 calc R . .
C31 C 0.2228(3) 0.6493(4) 0.4786(5) 0.0478(16) Uani 1 1 d . . .
H31A H 0.2061 0.5971 0.4505 0.057 Uiso 1 1 calc R . .
H31B H 0.1891 0.6910 0.4439 0.057 Uiso 1 1 calc R . .
C32 C 0.2240(4) 0.6482(4) 0.5677(6) 0.058(2) Uani 1 1 d . . .
H32A H 0.1754 0.6339 0.5655 0.070 Uiso 1 1 calc R . .
H32B H 0.2591 0.6079 0.6029 0.070 Uiso 1 1 calc R . .
C33 C 0.2768(5) 0.7276(5) 0.6994(5) 0.067(2) Uani 1 1 d U . .
H33A H 0.2496 0.6900 0.7205 0.080 Uiso 1 1 calc R . .
H33B H 0.2714 0.7815 0.7197 0.080 Uiso 1 1 calc R . .
C34 C 0.3560(5) 0.7049(5) 0.7374(5) 0.064(2) Uani 1 1 d U . .
H34A H 0.3733 0.7021 0.8004 0.076 Uiso 1 1 calc R . .
H34B H 0.3622 0.6516 0.7162 0.076 Uiso 1 1 calc R . .
C35A C 0.3701(5) 1.0352(5) 0.6735(6) 0.038(2) Uani 0.757(9) 1 d P . .
C35B C 0.3983(12) 1.036(2) 0.6461(17) 0.042(7) Uani 0.243(9) 1 d PD . .
C36 C 0.3306(4) 0.9823(4) 0.7189(4) 0.0427(15) Uani 1 1 d D . .
C37A C 0.2070(6) 0.9635(7) 0.6122(7) 0.048(3) Uani 0.757(9) 1 d P . .
C37B C 0.2489(7) 0.987(2) 0.6567(14) 0.047(8) Uani 0.243(9) 1 d PD . .
C38 C 0.1558(4) 0.8994(4) 0.5541(5) 0.0470(16) Uani 1 1 d . . .
C39A C 0.1498(5) 0.9270(6) 0.4120(6) 0.046(2) Uani 0.757(9) 1 d PD . .
C39B C 0.1416(16) 0.9296(15) 0.4608(18) 0.035(6) Uani 0.243(9) 1 d P . .
C40 C 0.1717(3) 0.8885(4) 0.3422(4) 0.0413(14) Uani 1 1 d D . .
C41A C 0.2721(7) 0.9718(6) 0.3446(6) 0.042(2) Uani 0.757(9) 1 d P . .
C41B C 0.2279(17) 0.9494(17) 0.3359(16) 0.030(6) Uani 0.243(9) 1 d P . .
C42 C 0.3553(3) 0.9673(4) 0.3730(4) 0.0401(14) Uani 1 1 d D . .
C43A C 0.4080(5) 1.0375(6) 0.5093(6) 0.042(2) Uani 0.757(9) 1 d P . .
C43B C 0.3825(14) 1.0192(14) 0.4554(12) 0.036(6) Uani 0.243(9) 1 d PD . .
C44 C 0.4539(3) 1.0201(4) 0.6047(4) 0.0407(14) Uani 1 1 d D . .
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
Ce C17 2.779(6) . ?
Ce C5 2.800(6) . ?
Ce C9 2.803(6) . ?
Ce C18 2.804(6) . ?
Ce S1 2.8081(14) . ?
Ce C6 2.813(5) . ?
Ce C16 2.818(6) . ?
Ce S2 2.8255(15) . ?
Ce C19 2.835(5) . ?
Ce C8 2.837(5) . ?
Ce C7 2.841(5) . ?
Ce C15 2.848(5) . ?
K O8A 2.836(6) . ?
K O1 2.854(5) . ?
K O2 2.872(5) . ?
K O5 2.877(5) . ?
K O3 2.882(4) . ?
K O7A 2.886(6) . ?
K O4 2.919(4) . ?
K O8B 2.929(18) . ?
K O10B 2.941(16) . ?
K O9A 2.953(6) . ?
K O9B 2.989(19) . ?
K O7B 3.00(2) . ?
S1 C1 1.767(6) . ?
S2 C2 1.770(6) . ?
S3 C2 1.775(6) . ?
S3 C3 1.805(6) . ?
S4 C1 1.785(6) . ?
S4 C4 1.815(6) . ?
O1 C34 1.393(9) . ?
O1 C25 1.408(10) . ?
O2 C27 1.410(8) . ?
O2 C26 1.450(9) . ?
O3 C29 1.405(7) . ?
O3 C28 1.446(8) . ?
O4 C30 1.415(7) . ?
O4 C31 1.433(7) . ?
O5 C33 1.431(9) . ?
O5 C32 1.433(9) . ?
O6A C44 1.407(9) . ?
O6A C35A 1.437(10) . ?
O7A C36 1.434(9) . ?
O7A C37A 1.471(12) . ?
O8A C39A 1.424(12) . ?
O8A C38 1.443(10) . ?
O9A C40 1.440(10) . ?
O9A C41A 1.448(12) . ?
O10A C42 1.429(9) . ?
O10A C43A 1.432(11) . ?
O6B C36 1.341(17) . ?
O6B C35B 1.35(4) . ?
O7B C38 1.34(2) . ?
O7B C37B 1.44(4) . ?
O8B C40 1.39(2) . ?
O8B C39B 1.44(4) . ?
O9B C41B 1.36(4) . ?
O9B C42 1.46(2) . ?
O10B C43B 1.40(3) . ?
O10B C44 1.41(2) . ?
C1 C2 1.354(8) . ?
C3 C4 1.509(8) . ?
C5 C9 1.428(8) . ?
C5 C6 1.427(8) . ?
C5 C10 1.507(8) . ?
C6 C7 1.410(8) . ?
C6 C11 1.510(8) . ?
C7 C8 1.415(8) . ?
C7 C12 1.509(8) . ?
C8 C9 1.408(8) . ?
C8 C13 1.504(8) . ?
C9 C14 1.520(8) . ?
C15 C16 1.422(8) . ?
C15 C19 1.423(8) . ?
C15 C20 1.515(8) . ?
C16 C17 1.425(8) . ?
C16 C21 1.496(8) . ?
C17 C18 1.420(8) . ?
C17 C22 1.498(8) . ?
C18 C19 1.416(8) . ?
C18 C23 1.498(8) . ?
C19 C24 1.505(7) . ?
C25 C26 1.431(12) . ?
C27 C28 1.471(11) . ?
C29 C30 1.479(9) . ?
C31 C32 1.479(10) . ?
C33 C34 1.479(12) . ?
C35A C36 1.549(11) . ?
C35B C44 1.530(10) . ?
C36 C37B 1.530(10) . ?
C37A C38 1.514(14) . ?
C38 C39B 1.55(3) . ?
C39A C40 1.530(9) . ?
C40 C41B 1.53(3) . ?
C41A C42 1.514(13) . ?
C42 C43B 1.525(10) . ?
C43A C44 1.513(11) . ?
