#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2012169.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_2012169
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2001
_journal_volume  57
_journal_page_first  887
_journal_page_last  888
_publ_section_title
;
Di-\m-phenylthio-bis[bis(\h^5^-methylcyclopentadienyl)(tetrahydrofuran)-
lanthanum(III)] bis(tetrahydrofuran) solvate
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/n'
loop_
_publ_author_name
  'Li, Huanrong'
  'Yao, Yingming'
  'Shen, Qi'
  'Weng, Linhong'
_chemical_formula_moiety  'C44 H54 La2 O2 S2, 2C4 H8 O'
_chemical_formula_sum  'C52 H70 La2 O4 S2'
_chemical_formula_iupac  '[La2 (C6 H7)4 (C6 H5 S)2 (C4 H8 O)2], 2C4 H8 O'
_chemical_formula_weight  1101.07
_symmetry_cell_setting  'Monoclinic'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x-1/2, -y-1/2, z-1/2'
_cell_length_a  9.1535(11)
_cell_length_b  17.337(2)
_cell_length_c  16.637(2)
_cell_angle_alpha  90
_cell_angle_beta  100.031(2)
_cell_angle_gamma  90
_cell_volume  2599.8(5)
_cell_formula_units_Z  2
_cell_measurement_temperature  298(2)
_exptl_crystal_density_diffrn  1.406
_diffrn_ambient_temperature  298(2)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
  La1  .60330(3)  .063780(14)  .135744(15)  .04470(13) Uani d . 1 . . La
  S1  .56907(17)  .06436(7)  -.04544(8)  .0618(4) Uani d . 1 . . S
  O1  .7739(4)  .1781(2)  .1058(2)  .0636(9) Uani d . 1 . . O
  C1  .4132(14)  .0980(7)  .2457(7)  .128(4) Uani d . 1 . . C
  H1A  .4117  .0701  .2967  .153 Uiso calc R 1 . . H
  C2  .3209(11)  .0831(6)  .1740(11)  .139(5) Uani d . 1 . . C
  H2A  .2420  .0442  .1662  .167 Uiso calc R 1 . . H
  C3  .3321(8)  .1426(7)  .1233(5)  .110(3) Uani d . 1 . . C
  H3A  .2637  .1529  .0723  .132 Uiso calc R 1 . . H
  C4  .4311(8)  .1937(4)  .1627(6)  .091(2) Uani d . 1 . . C
  H4A  .4464  .2461  .1438  .109 Uiso calc R 1 . . H
  C5  .4838(8)  .1663(6)  .2405(5)  .101(2) Uani d . 1 . . C
  C6  .5797(14)  .2051(9)  .3101(7)  .244(9) Uani d . 1 . . C
  H6A  .5196  .2367  .3388  .366 Uiso calc R 1 . . H
  H6B  .6514  .2368  .2900  .366 Uiso calc R 1 . . H
  H6C  .6300  .1669  .3466  .366 Uiso calc R 1 . . H
  C7  .8943(7)  .0266(4)  .2154(4)  .0814(18) Uani d . 1 . . C
  H7A  .9830  .0570  .2114  .098 Uiso calc R 1 . . H
  C8  .8122(9)  .0347(5)  .2742(4)  .095(2) Uani d . 1 . . C
  H8A  .8357  .0699  .3207  .115 Uiso calc R 1 . . H
  C9  .7168(9)  -.0261(6)  .2706(5)  .099(2) Uani d . 1 . . C
  H9A  .6624  -.0411  .3140  .119 Uiso calc R 1 . . H
  C10  .7378(8)  -.0717(3)  .2072(5)  .089(2) Uani d . 1 . . C
  H10A  .6978  -.1239  .1969  .106 Uiso calc R 1 . . H
  C11  .8510(7)  -.0393(4)  .1704(4)  .0776(17) Uani d . 1 . . C
  C12  .9157(11)  -.0696(6)  .0991(6)  .150(4) Uani d . 1 . . C
  H12A  .9976  -.1032  .1187  .225 Uiso calc R 1 . . H
  H12B  .9498  -.0271  .0702  .225 Uiso calc R 1 . . H
  H12C  .8411  -.0976  .0630  .225 Uiso calc R 1 . . H
  C13  .5856(5)  .1524(3)  -.0964(3)  .0551(12) Uani d . 1 . . C
  C14  .6645(7)  .1557(4)  -.1600(4)  .0780(16) Uani d . 1 . . C
  H14A  .7053  .1109  -.1775  .094 Uiso calc R 1 . . H
  C15  .6832(8)  .2255(5)  -.1979(4)  .096(2) Uani d . 1 . . C
  H15A  .7372  .2272  -.2403  .115 Uiso calc R 1 . . H
  C16  .6242(9)  .2905(5)  -.1740(5)  .104(3) Uani d . 1 . . C
  H16A  .6390  .3371  -.1992  .125 Uiso calc R 1 . . H
  C17  .5424(8)  .2886(4)  -.1127(5)  .096(2) Uani d . 1 . . C
  H17A  .4990  .3334  -.0970  .115 Uiso calc R 1 . . H
  C18  .5245(7)  .2194(3)  -.0742(4)  .0766(16) Uani d . 1 . . C
  H18A  .4696  .2184  -.0321  .092 Uiso calc R 1 . . H
  C19  .7844(9)  .2563(4)  .1355(5)  .108(3) Uani d . 1 . . C
  H19A  .8220  .2571  .1937  .130 Uiso calc R 1 . . H
  H19B  .6876  .2807  .1255  .130 Uiso calc R 1 . . H
  C20  .8863(11)  .2972(4)  .0914(6)  .126(3) Uani d . 1 . . C
  H20A  .9710  .3165  .1293  .151 Uiso calc R 1 . . H
  H20B  .8364  .3404  .0614  .151 Uiso calc R 1 . . H
  C21  .9350(9)  .2407(4)  .0345(5)  .104(2) Uani d . 1 . . C
  H21A  .8853  .2503  -.0210  .125 Uiso calc R 1 . . H
  H21B 1.0413  .2441  .0364  .125 Uiso calc R 1 . . H
  C22  .8949(6)  .1657(4)  .0619(4)  .0801(17) Uani d . 1 . . C
  H22A  .8642  .1318  .0157  .096 Uiso calc R 1 . . H
  H22B  .9786  .1424  .0974  .096 Uiso calc R 1 . . H
  O2  .152(3)  .9135(10)  .3713(9)  .405(14) Uani d D 1 . . O
  C23  .274(3)  .9617(13)  .3802(13)  .340(16) Uani d D 1 . . C
  H23A  .2706  .9959  .3338  .408 Uiso calc R 1 . . H
  H23B  .3662  .9331  .3890  .408 Uiso calc R 1 . . H
  C24  .250(3) 1.0049(8)  .4562(16)  .358(16) Uani d D 1 . . C
  H24A  .3327 1.0380  .4781  .429 Uiso calc R 1 . . H
  H24B  .1579 1.0338  .4482  .429 Uiso calc R 1 . . H
  C25  .243(3)  .9324(15)  .5064(8)  .364(18) Uani d D 1 . . C
  H25A  .3400  .9081  .5204  .437 Uiso calc R 1 . . H
  H25B  .2039  .9426  .5557  .437 Uiso calc R 1 . . H
  C26  .138(3)  .8843(10)  .4462(14)  .313(14) Uani d D 1 . . C
  H26A  .1653  .8302  .4504  .375 Uiso calc R 1 . . H
  H26B  .0367  .8896  .4557  .375 Uiso calc R 1 . . H
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
  La1  .04480(18)  .04271(18)  .04795(18)  .00054(11)  .01188(11)  -.00308(12)
  S1  .0907(10)  .0456(7)  .0477(6)  -.0213(6)  .0079(6)  .0050(5)
  O1  .060(2)  .056(2)  .076(2)  -.0103(17)  .0149(17)  -.0045(17)
  C1  .143(9)  .133(8)  .137(8)  .052(7)  .107(7)  .041(7)
  C2  .078(6)  .101(7)  .264(16)  -.020(5)  .104(8)  -.062(9)
  C3  .060(4)  .157(8)  .107(6)  .046(5)  -.001(4)  -.044(6)
  C4  .088(5)  .063(4)  .134(6)  .024(4)  .057(5)  -.002(4)
  C5  .087(5)  .124(7)  .095(5)  .012(5)  .029(4)  -.051(5)
  C6  .179(11)  .34(2)  .189(12)  .091(12)  -.036(9)  -.181(13)
  C7  .058(3)  .086(4)  .091(5)  -.008(3)  -.012(3)  .016(4)
  C8  .106(6)  .104(5)  .065(4)  .014(5)  -.018(4)  -.014(4)
  C9  .100(5)  .126(7)  .074(4)  .022(5)  .020(4)  .042(5)
  C10  .078(4)  .054(4)  .123(6)  -.002(3)  -.014(4)  .022(4)
  C11  .067(4)  .083(4)  .076(4)  .027(3)  -.005(3)  .000(3)
  C12  .140(8)  .177(10)  .132(7)  .097(7)  .019(6)  -.022(6)
  C13  .058(3)  .050(3)  .054(3)  -.016(2)  .002(2)  .012(2)
  C14  .087(4)  .078(4)  .073(4)  -.014(3)  .025(3)  .010(3)
  C15  .099(5)  .106(6)  .087(5)  -.028(4)  .029(4)  .032(4)
  C16  .102(5)  .083(5)  .118(6)  -.025(4)  -.008(5)  .050(5)
  C17  .099(5)  .058(4)  .126(6)  .004(3)  .006(5)  .019(4)
  C18  .085(4)  .059(3)  .086(4)  .000(3)  .016(3)  .015(3)
  C19  .125(6)  .067(4)  .147(7)  -.029(4)  .062(5)  -.031(4)
  C20  .157(8)  .074(5)  .156(8)  -.043(5)  .053(7)  -.001(5)
  C21  .103(5)  .090(5)  .128(6)  -.023(4)  .044(5)  .006(5)
  C22  .058(3)  .079(4)  .108(5)  -.009(3)  .030(3)  -.006(3)
  O2  .60(4)  .30(2)  .271(19)  -.14(2)  -.04(2)  .085(15)
  C23  .49(4)  .182(18)  .41(4)  -.11(2)  .24(3)  .02(2)
  C24  .61(5)  .126(14)  .33(3)  .00(2)  .07(3)  -.057(18)
  C25  .55(5)  .34(4)  .148(15)  -.05(3)  -.08(2)  .011(18)
  C26  .54(4)  .210(19)  .23(2)  -.14(2)  .17(3)  -.033(17)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  La1 C1 . 2.799(7) yes
  La1 C2 . 2.788(7) yes
  La1 C3 . 2.810(6) yes
  La1 C4 . 2.829(6) yes
  La1 C5 . 2.839(6) yes
  La1 C7 . 2.834(6) yes
  La1 C8 . 2.772(6) yes
  La1 C9 . 2.781(6) yes
  La1 C10 . 2.817(6) yes
  La1 C11 . 2.866(5) yes
  La1 O1 . 2.624(3) yes
  La1 S1 . 2.9758(13) yes
  S1 C13 . 1.766(5) ?
  S1 La1 3_655 2.9760(13) yes
  O1 C19 . 1.441(7) ?
  O1 C22 . 1.444(6) ?
  C1 C5 . 1.359(13) ?
  C1 C2 . 1.361(14) ?
  C1 H1A .  .98 ?
  C2 C3 . 1.347(13) ?
  C2 H2A .  .98 ?
  C3 C4 . 1.351(11) ?
  C3 H3A .  .98 ?
  C4 C5 . 1.383(11) ?
  C4 H4A .  .98 ?
  C5 C6 . 1.487(12) ?
  C6 H6A .  .96 ?
  C6 H6B .  .96 ?
  C6 H6C .  .96 ?
  C7 C8 . 1.342(10) ?
  C7 C11 . 1.385(9) ?
  C7 H7A .  .98 ?
  C8 C9 . 1.363(11) ?
  C8 H8A .  .98 ?
  C9 C10 . 1.359(10) ?
  C9 H9A .  .98 ?
  C10 C11 . 1.408(10) ?
  C10 H10A .  .98 ?
  C11 C12 . 1.510(10) ?
  C12 H12A .  .96 ?
  C12 H12B .  .96 ?
  C12 H12C .  .96 ?
  C13 C18 . 1.367(8) ?
  C13 C14 . 1.382(7) ?
  C14 C15 . 1.389(9) ?
  C14 H14A .  .93 ?
  C15 C16 . 1.339(11) ?
  C15 H15A .  .93 ?
  C16 C17 . 1.367(11) ?
  C16 H16A .  .93 ?
  C17 C18 . 1.383(8) ?
  C17 H17A .  .93 ?
  C18 H18A .  .93 ?
  C19 C20 . 1.465(10) ?
  C19 H19A .  .97 ?
  C19 H19B .  .97 ?
  C20 C21 . 1.483(11) ?
  C20 H20A .  .97 ?
  C20 H20B .  .97 ?
  C21 C22 . 1.447(9) ?
  C21 H21A .  .97 ?
  C21 H21B .  .97 ?
  C22 H22A .  .97 ?
  C22 H22B .  .97 ?
  O2 C26 . 1.37(3) ?
  O2 C23 . 1.38(4) ?
  C23 C24 . 1.52(3) ?
  C23 H23A .  .97 ?
  C23 H23B .  .97 ?
  C24 C25 . 1.52(3) ?
  C24 H24A .  .97 ?
  C24 H24B .  .97 ?
  C25 C26 . 1.51(3) ?
  C25 H25A .  .97 ?
  C25 H25B .  .97 ?
  C26 H26A .  .97 ?
  C26 H26B .  .97 ?
_cod_database_code 2012169