#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:08:14 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178492 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/03/4060305.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_4060305
loop_
_publ_author_name
'Sanchez-Nieves, J.'
'Frutos, L. M.'
'Royo, P.'
'Castano, O.'
'Herdtweck, E.'
_publ_section_title
;
 Trapping Unstable Terminal Ta-O Multiple Bonds of Monocyclopentadienyl Tantalum
 Complexes with a Lewis Acid
;
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om0490132
_journal_year                    2005
_chemical_formula_sum            'C22 H26 S2 Yb2'
_chemical_formula_weight         700.63
_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                 115.418(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            20
_cell_length_a                   29.059(7)
_cell_length_b                   27.865(7)
_cell_length_c                   17.086(4)
_cell_measurement_temperature    293(2)
_cell_volume                     12496(5)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.862
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4060305
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
Yb1 Yb 0.22448(2) 0.63217(2) -0.07639(4) 0.04249(15) Uani 1 1 d . . .
Yb2 Yb 0.30907(2) 0.53148(2) 0.09450(3) 0.04106(14) Uani 1 1 d . . .
S1 S 0.22534(12) 0.53542(13) -0.0581(2) 0.0505(9) Uani 1 1 d . . .
S2 S 0.30764(12) 0.62827(12) 0.0770(2) 0.0481(9) Uani 1 1 d . . .
C1 C 0.1409(10) 0.6259(7) -0.056(3) 0.109(8) Uani 1 1 d . . .
H1A H 0.1243 0.5959 -0.0520 0.131 Uiso 1 1 calc R . .
C2 C 0.1294(7) 0.6518(13) -0.1293(15) 0.109(9) Uani 1 1 d . . .
H2A H 0.1027 0.6436 -0.1866 0.131 Uiso 1 1 calc R . .
C3 C 0.1519(10) 0.6932(10) -0.1080(18) 0.110(8) Uani 1 1 d . . .
H3A H 0.1449 0.7209 -0.1469 0.132 Uiso 1 1 calc R . .
C4 C 0.1805(8) 0.6944(10) -0.020(2) 0.108(8) Uani 1 1 d . . .
H4A H 0.1972 0.7233 0.0126 0.129 Uiso 1 1 calc R . .
C5 C 0.1757(10) 0.6533(14) 0.0165(15) 0.125(11) Uani 1 1 d . . .
H5A H 0.1863 0.6468 0.0782 0.150 Uiso 1 1 calc R . .
C6 C 0.2305(7) 0.6196(7) -0.2218(10) 0.072(5) Uani 1 1 d . . .
H6A H 0.2138 0.5942 -0.2641 0.086 Uiso 1 1 calc R . .
C7 C 0.2126(6) 0.6658(8) -0.2243(11) 0.082(6) Uani 1 1 d . . .
H7A H 0.1805 0.6783 -0.2689 0.098 Uiso 1 1 calc R . .
C8 C 0.2489(9) 0.6924(5) -0.1646(12) 0.077(5) Uani 1 1 d . . .
H8A H 0.2486 0.7274 -0.1595 0.092 Uiso 1 1 calc R . .
C9 C 0.2914(6) 0.6630(8) -0.1273(10) 0.081(6) Uani 1 1 d . . .
H9A H 0.3259 0.6738 -0.0892 0.097 Uiso 1 1 calc R . .
C10 C 0.2790(7) 0.6194(6) -0.1617(11) 0.067(5) Uani 1 1 d . . .
H10A H 0.3032 0.5930 -0.1520 0.080 Uiso 1 1 calc R . .
C11 C 0.2936(8) 0.4706(6) 0.1927(12) 0.080(5) Uani 1 1 d . . .
H11A H 0.3004 0.4361 0.1938 0.096 Uiso 1 1 calc R . .
C12 C 0.3257(6) 0.5034(7) 0.2485(9) 0.066(4) Uani 1 1 d . . .
H12A H 0.3593 0.4961 0.2951 0.079 Uiso 1 1 calc R . .
C13 C 0.3005(6) 0.5467(5) 0.2375(9) 0.057(4) Uani 1 1 d . . .
H13A H 0.3130 0.5749 0.2748 0.068 Uiso 1 1 calc R . .
C14 C 0.2508(5) 0.5401(5) 0.1728(8) 0.052(4) Uani 1 1 d . . .
H14A H 0.2228 0.5631 0.1576 0.063 Uiso 1 1 calc R . .
C15 C 0.2459(7) 0.4924(7) 0.1450(9) 0.076(5) Uani 1 1 d . . .
H15A H 0.2140 0.4760 0.1082 0.091 Uiso 1 1 calc R . .
C16 C 0.3843(8) 0.5396(8) 0.0531(18) 0.103(7) Uani 1 1 d . . .
H16A H 0.3938 0.5698 0.0345 0.123 Uiso 1 1 calc R . .
C17 C 0.3556(8) 0.5063(10) -0.0010(12) 0.094(7) Uani 1 1 d . . .
H17A H 0.3410 0.5082 -0.0644 0.113 Uiso 1 1 calc R . .
C18 C 0.3550(7) 0.4662(8) 0.0459(17) 0.092(6) Uani 1 1 d . . .
H18A H 0.3412 0.4347 0.0220 0.110 Uiso 1 1 calc R . .
C19 C 0.3869(8) 0.4764(10) 0.1332(15) 0.105(8) Uani 1 1 d . . .
H19A H 0.3997 0.4530 0.1807 0.127 Uiso 1 1 calc R . .
C20 C 0.4048(6) 0.5242(11) 0.1366(14) 0.102(7) Uani 1 1 d . . .
H20A H 0.4324 0.5396 0.1861 0.123 Uiso 1 1 calc R . .
C21 C 0.3028(6) 0.6642(5) 0.1621(8) 0.070(4) Uani 1 1 d . . .
H21A H 0.3025 0.6976 0.1483 0.104 Uiso 1 1 calc R . .
H21B H 0.3314 0.6576 0.2163 0.104 Uiso 1 1 calc R . .
H21C H 0.2718 0.6563 0.1665 0.104 Uiso 1 1 calc R . .
C22 C 0.2285(6) 0.5018(5) -0.1490(8) 0.079(5) Uani 1 1 d . . .
H22A H 0.2287 0.4680 -0.1382 0.119 Uiso 1 1 calc R . .
H22B H 0.2591 0.5104 -0.1542 0.119 Uiso 1 1 calc R . .
H22C H 0.1994 0.5096 -0.2018 0.119 Uiso 1 1 calc R . .
Yb3 Yb 0.50564(2) 0.77750(2) 0.50297(4) 0.04763(16) Uani 1 1 d . . .
Yb4 Yb 0.49768(2) 0.63428(2) 0.50242(4) 0.04453(15) Uani 1 1 d . . .
S3 S 0.56036(12) 0.70203(12) 0.4881(2) 0.0491(9) Uani 1 1 d . . .
S4 S 0.44533(12) 0.70931(13) 0.5251(2) 0.0472(9) Uani 1 1 d . . .
C23 C 0.4606(10) 0.7758(7) 0.3359(10) 0.097(6) Uani 1 1 d . . .
H23A H 0.4600 0.7490 0.2984 0.117 Uiso 1 1 calc R . .
C24 C 0.4242(6) 0.7871(9) 0.3607(11) 0.086(6) Uani 1 1 d . . .
H24A H 0.3929 0.7684 0.3458 0.103 Uiso 1 1 calc R . .
C25 C 0.4330(8) 0.8317(8) 0.3996(11) 0.083(6) Uani 1 1 d . . .
H25A H 0.4091 0.8496 0.4150 0.100 Uiso 1 1 calc R . .
C26 C 0.4743(9) 0.8492(7) 0.3968(12) 0.097(6) Uani 1 1 d . . .
H26A H 0.4863 0.8824 0.4106 0.117 Uiso 1 1 calc R . .
C27 C 0.4935(7) 0.8153(10) 0.3583(13) 0.103(8) Uani 1 1 d . . .
H27A H 0.5204 0.8209 0.3394 0.123 Uiso 1 1 calc R . .
C28 C 0.5248(9) 0.8107(13) 0.6536(13) 0.109(9) Uani 1 1 d . . .
H28A H 0.5015 0.8107 0.6814 0.131 Uiso 1 1 calc R . .
C29 C 0.5342(12) 0.8481(7) 0.6116(14) 0.113(8) Uani 1 1 d . . .
H29A H 0.5181 0.8799 0.6025 0.135 Uiso 1 1 calc R . .
C30 C 0.5746(11) 0.8365(12) 0.5985(17) 0.120(10) Uani 1 1 d . . .
H30A H 0.5928 0.8587 0.5772 0.144 Uiso 1 1 calc R . .
C31 C 0.5912(9) 0.7949(14) 0.632(2) 0.135(13) Uani 1 1 d . . .
H31A H 0.6240 0.7811 0.6400 0.162 Uiso 1 1 calc R . .
C32 C 0.5617(12) 0.7784(8) 0.6665(13) 0.110(8) Uani 1 1 d . . .
H32A H 0.5693 0.7504 0.7049 0.132 Uiso 1 1 calc R . .
C33 C 0.5783(5) 0.6083(8) 0.6359(10) 0.079(6) Uani 1 1 d . . .
H33A H 0.6133 0.6171 0.6479 0.095 Uiso 1 1 calc R . .
C34 C 0.5532(7) 0.5671(6) 0.5935(10) 0.073(5) Uani 1 1 d . . .
H34A H 0.5681 0.5414 0.5725 0.088 Uiso 1 1 calc R . .
C35 C 0.5091(7) 0.5633(7) 0.6070(12) 0.091(6) Uani 1 1 d . . .
H35A H 0.4870 0.5350 0.5940 0.109 Uiso 1 1 calc R . .
C36 C 0.5064(6) 0.6015(7) 0.6513(10) 0.071(5) Uani 1 1 d . . .
H36A H 0.4809 0.6059 0.6739 0.085 Uiso 1 1 calc R . .
C37 C 0.5476(6) 0.6311(6) 0.6698(9) 0.069(4) Uani 1 1 d . . .
H37A H 0.5573 0.6587 0.7093 0.083 Uiso 1 1 calc R . .
C38 C 0.4137(5) 0.6226(9) 0.3669(11) 0.086(6) Uani 1 1 d . . .
H38A H 0.3805 0.6363 0.3564 0.103 Uiso 1 1 calc R . .
C39 C 0.4329(10) 0.5756(9) 0.4030(11) 0.114(8) Uani 1 1 d . . .
H39A H 0.4150 0.5501 0.4185 0.137 Uiso 1 1 calc R . .
C40 C 0.4746(9) 0.5711(8) 0.3840(15) 0.107(7) Uani 1 1 d . . .
H40A H 0.4937 0.5411 0.3917 0.128 Uiso 1 1 calc R . .
C41 C 0.4818(8) 0.6065(9) 0.3473(11) 0.087(6) Uani 1 1 d . . .
H41A H 0.5076 0.6079 0.3248 0.104 Uiso 1 1 calc R . .
C42 C 0.4479(8) 0.6401(7) 0.3348(10) 0.076(5) Uani 1 1 d . . .
H42A H 0.4433 0.6692 0.2999 0.092 Uiso 1 1 calc R . .
C43 C 0.5681(5) 0.7011(5) 0.3883(9) 0.072(5) Uani 1 1 d . . .
H43A H 0.5878 0.6736 0.3879 0.108 Uiso 1 1 calc R . .
H43B H 0.5854 0.7298 0.3844 0.108 Uiso 1 1 calc R . .
H43C H 0.5353 0.6996 0.3398 0.108 Uiso 1 1 calc R . .
C44 C 0.4433(5) 0.7091(5) 0.6296(8) 0.063(4) Uani 1 1 d . . .
H44A H 0.4211 0.6839 0.6310 0.094 Uiso 1 1 calc R . .
H44B H 0.4308 0.7395 0.6388 0.094 Uiso 1 1 calc R . .
H44C H 0.4770 0.7038 0.6744 0.094 Uiso 1 1 calc R . .
Yb5 Yb 0.22393(2) 0.30946(2) 0.92786(4) 0.04085(15) Uani 1 1 d . . .
S5 S 0.30257(12) 0.28390(12) 1.0789(2) 0.0480(9) Uani 1 1 d . . .
C45 C 0.2990(6) 0.3235(9) 0.8870(11) 0.081(6) Uani 1 1 d . . .
H45A H 0.3351 0.3258 0.9279 0.098 Uiso 1 1 calc R . .
C46 C 0.2652(8) 0.3626(6) 0.8529(12) 0.075(5) Uani 1 1 d . . .
H46A H 0.2737 0.3967 0.8644 0.090 Uiso 1 1 calc R . .
C47 C 0.2227(7) 0.3445(8) 0.7889(12) 0.076(5) Uani 1 1 d . . .
H47A H 0.1948 0.3638 0.7468 0.091 Uiso 1 1 calc R . .
C48 C 0.2289(7) 0.2955(8) 0.7812(11) 0.082(5) Uani 1 1 d . . .
H48A H 0.2061 0.2749 0.7340 0.098 Uiso 1 1 calc R . .
C49 C 0.2749(8) 0.2832(6) 0.8415(12) 0.073(5) Uani 1 1 d . . .
H49A H 0.2910 0.2517 0.8459 0.087 Uiso 1 1 calc R . .
C50 C 0.1874(8) 0.3462(9) 1.0292(12) 0.089(6) Uani 1 1 d . . .
H50A H 0.2019 0.3415 1.0920 0.107 Uiso 1 1 calc R . .
C51 C 0.1471(8) 0.3200(6) 0.9685(17) 0.081(6) Uani 1 1 d . . .
H51A H 0.1290 0.2939 0.9817 0.098 Uiso 1 1 calc R . .
C52 C 0.1335(6) 0.3402(8) 0.8911(12) 0.078(5) Uani 1 1 d . . .
H52A H 0.1030 0.3317 0.8388 0.093 Uiso 1 1 calc R . .
C53 C 0.1627(10) 0.3799(7) 0.8997(18) 0.110(8) Uani 1 1 d . . .
H53A H 0.1560 0.4051 0.8560 0.132 Uiso 1 1 calc R . .
C54 C 0.1982(8) 0.3830(8) 0.9897(19) 0.104(8) Uani 1 1 d . . .
H54A H 0.2200 0.4105 1.0182 0.124 Uiso 1 1 calc R . .
C55 C 0.3082(5) 0.3163(5) 1.1756(8) 0.067(4) Uani 1 1 d . . .
H55A H 0.3371 0.3045 1.2252 0.101 Uiso 1 1 calc R . .
H55B H 0.2779 0.3115 1.1839 0.101 Uiso 1 1 calc R . .
H55C H 0.3126 0.3499 1.1684 0.101 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
Yb1 C8 2.552(15) . ?
Yb1 C2 2.570(18) . ?
Yb1 C4 2.574(16) . ?
Yb1 C7 2.576(14) . ?
Yb1 C3 2.579(16) . ?
Yb1 C6 2.588(13) . ?
Yb1 C9 2.595(13) . ?
Yb1 C10 2.597(12) . ?
Yb1 C1 2.604(14) . ?
Yb1 C5 2.609(16) . ?
Yb1 S2 2.699(3) . ?
Yb1 S1 2.713(4) . ?
Yb2 C11 2.557(14) . ?
Yb2 C20 2.564(15) . ?
Yb2 C19 2.574(16) . ?
Yb2 C16 2.579(14) . ?
Yb2 C14 2.580(10) . ?
Yb2 C15 2.582(12) . ?
Yb2 C12 2.584(13) . ?
Yb2 C18 2.594(15) . ?
Yb2 C13 2.595(12) . ?
Yb2 C17 2.622(15) . ?
Yb2 S1 2.698(3) . ?
Yb2 S2 2.712(3) . ?
S1 C22 1.850(12) . ?
S2 C21 1.820(12) . ?
C1 C2 1.36(3) . ?
C1 C5 1.44(3) . ?
C2 C3 1.30(3) . ?
C3 C4 1.37(3) . ?
C4 C5 1.34(3) . ?
C6 C10 1.341(19) . ?
C6 C7 1.38(2) . ?
C7 C8 1.33(2) . ?
C8 C9 1.39(2) . ?
C9 C10 1.33(2) . ?
C11 C12 1.36(2) . ?
C11 C15 1.41(2) . ?
C12 C13 1.383(18) . ?
C13 C14 1.404(17) . ?
C14 C15 1.397(18) . ?
C16 C17 1.32(2) . ?
C16 C20 1.36(2) . ?
C17 C18 1.38(2) . ?
C18 C19 1.41(2) . ?
C19 C20 1.42(2) . ?
Yb3 C28 2.560(15) . ?
Yb3 C32 2.561(18) . ?
Yb3 C31 2.56(2) . ?
Yb3 C30 2.56(2) . ?
Yb3 C27 2.568(14) . ?
Yb3 C24 2.578(15) . ?
Yb3 C25 2.579(17) . ?
Yb3 C23 2.580(16) . ?
Yb3 C29 2.586(17) . ?
Yb3 C26 2.587(16) . ?
Yb3 S3 2.713(3) . ?
Yb3 S4 2.719(3) . ?
Yb4 C39 2.522(16) . ?
Yb4 C34 2.524(14) . ?
Yb4 C40 2.544(18) . ?
Yb4 C38 2.564(13) . ?
Yb4 C33 2.574(13) . ?
Yb4 C35 2.589(16) . ?
Yb4 C37 2.593(14) . ?
Yb4 C42 2.601(15) . ?
Yb4 C41 2.604(17) . ?
Yb4 C36 2.612(14) . ?
Yb4 S3 2.706(3) . ?
Yb4 S4 2.710(3) . ?
S3 C43 1.814(13) . ?
S4 C44 1.812(11) . ?
C23 C24 1.34(2) . ?
C23 C27 1.40(2) . ?
C24 C25 1.38(2) . ?
C25 C26 1.32(2) . ?
C26 C27 1.40(2) . ?
C28 C32 1.34(3) . ?
C28 C29 1.36(2) . ?
C29 C30 1.33(3) . ?
C30 C31 1.29(3) . ?
C31 C32 1.32(3) . ?
C33 C34 1.38(2) . ?
C33 C37 1.406(19) . ?
C34 C35 1.401(19) . ?
C35 C36 1.33(2) . ?
C36 C37 1.376(19) . ?
C38 C42 1.41(2) . ?
C38 C39 1.45(2) . ?
C39 C40 1.39(2) . ?
C40 C41 1.23(2) . ?
C41 C42 1.31(2) . ?
Yb5 C47 2.553(14) . ?
Yb5 C53 2.554(15) . ?
Yb5 C54 2.558(16) . ?
Yb5 C46 2.567(13) . ?
Yb5 C52 2.573(14) . ?
Yb5 C45 2.590(12) . ?
Yb5 C50 2.596(14) . ?
Yb5 C48 2.600(14) . ?
Yb5 C49 2.605(14) . ?
Yb5 C51 2.623(13) . ?
Yb5 S5 2.701(3) 7_557 ?
Yb5 S5 2.707(3) . ?
S5 C55 1.826(12) . ?
S5 Yb5 2.701(3) 7_557 ?
C45 C49 1.38(2) . ?
C45 C46 1.42(2) . ?
C46 C47 1.35(2) . ?
C47 C48 1.39(2) . ?
C48 C49 1.34(2) . ?
C50 C54 1.34(2) . ?
C50 C51 1.39(2) . ?
C51 C52 1.33(2) . ?
C52 C53 1.37(2) . ?
C53 C54 1.44(3) . ?
