#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2012736.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_2012736
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2002
_journal_volume  58
_journal_page_first  m347
_journal_page_last  m350
_publ_section_title
;
Three ruthenocene derivatives:
(\h^5^-4,7-dimethylindenyl)(\h^5^-pentamethylcyclopentadienyl)ruthenium(II),
(\h^5^-[2](4,7)indeno[2]paracyclophanyl)(\h^5^-pentamethylcyclopentadienyl)
ruthenium(II) and
bis(\h^5^-[2](4,7)indeno[2]paracyclophanyl)ruthenium(II)
;
loop_
_publ_author_name
  'Jones, Peter G.'
  'Hartig, Thorsten'
  'Hopf, Henning'
_chemical_formula_moiety  'C38 H34 Ru'
_chemical_formula_sum  'C38 H34 Ru'
_chemical_formula_iupac  '[Ru (C19 H17)2]'
_chemical_formula_weight  591.72
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 21/n'
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  12.620(3)
_cell_length_b  17.026(4)
_cell_length_c  13.005(3)
_cell_angle_alpha  90
_cell_angle_beta  95.92(2)
_cell_angle_gamma  90
_cell_volume  2779.5(11)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.414
_diffrn_ambient_temperature  293(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
  Ru 0.550639(16) 0.368568(11) 0.142080(14) 0.03400(9) Uani d . 1 . . Ru
  C1 0.9114(3) 0.4297(3) 0.3812(4) 0.1039(15) Uani d . 1 . . C
  H1A 0.9560 0.4310 0.4466 0.125 Uiso calc R 1 . . H
  H1B 0.9543 0.4098 0.3292 0.125 Uiso calc R 1 . . H
  C2 0.8168(3) 0.3722(2) 0.3909(4) 0.0882(14) Uani d . 1 . . C
  H2A 0.8285 0.3247 0.3523 0.106 Uiso calc R 1 . . H
  H2B 0.8160 0.3576 0.4629 0.106 Uiso calc R 1 . . H
  C3 0.7102(2) 0.40560(17) 0.3522(2) 0.0498(7) Uani d . 1 . . C
  C3a 0.6846(2) 0.41799(14) 0.24308(19) 0.0377(6) Uani d . 1 . . C
  C4 0.7224(2) 0.38345(18) 0.1539(2) 0.0519(7) Uani d . 1 . . C
  H4 0.7695 0.3414 0.1541 0.062 Uiso calc R 1 . . H
  C5 0.6770(3) 0.42343(19) 0.0657(2) 0.0581(8) Uani d . 1 . . C
  H5 0.6895 0.4127 -0.0021 0.070 Uiso calc R 1 . . H
  C6 0.6087(2) 0.48303(17) 0.0976(2) 0.0512(8) Uani d . 1 . . C
  H6 0.5685 0.5177 0.0542 0.061 Uiso calc R 1 . . H
  C6a 0.61248(19) 0.48066(14) 0.20791(19) 0.0353(5) Uani d . 1 . . C
  C7 0.5660(2) 0.52881(15) 0.2820(2) 0.0465(7) Uani d . 1 . . C
  C8 0.5763(2) 0.50261(18) 0.3802(3) 0.0577(8) Uani d . 1 . . C
  H8 0.5344 0.5253 0.4269 0.069 Uiso calc R 1 . . H
  C9 0.6476(3) 0.44246(18) 0.4156(2) 0.0569(8) Uani d . 1 . . C
  H9 0.6518 0.4276 0.4847 0.068 Uiso calc R 1 . . H
  C10 0.5318(3) 0.61097(18) 0.2516(4) 0.0792(12) Uani d . 1 . . C
  H10A 0.4827 0.6297 0.2988 0.095 Uiso calc R 1 . . H
  H10B 0.4940 0.6098 0.1828 0.095 Uiso calc R 1 . . H
  C11 0.6264(3) 0.66976(19) 0.2526(3) 0.0772(11) Uani d . 1 . . C
  H11A 0.6286 0.6908 0.1835 0.093 Uiso calc R 1 . . H
  H11B 0.6141 0.7132 0.2980 0.093 Uiso calc R 1 . . H
  C12 0.7320(3) 0.63333(17) 0.2875(3) 0.0584(8) Uani d . 1 . . C
  C13 0.7638(3) 0.6208(2) 0.3924(3) 0.0628(9) Uani d . 1 . . C
  H13 0.7371 0.6528 0.4416 0.075 Uiso calc R 1 . . H
  C14 0.8340(3) 0.5618(3) 0.4237(3) 0.0713(10) Uani d . 1 . . C
  H14 0.8535 0.5540 0.4939 0.086 Uiso calc R 1 . . H
  C15 0.8760(2) 0.5138(2) 0.3522(3) 0.0704(10) Uani d . 1 . . C
  C16 0.8627(3) 0.5375(2) 0.2505(3) 0.0701(10) Uani d . 1 . . C
  H16 0.9022 0.5135 0.2028 0.084 Uiso calc R 1 . . H
  C17 0.7921(3) 0.5959(2) 0.2185(2) 0.0624(9) Uani d . 1 . . C
  H17 0.7843 0.6107 0.1493 0.075 Uiso calc R 1 . . H
  C1' 0.1274(3) 0.3687(2) 0.1505(3) 0.0773(11) Uani d . 1 . . C
  H1'1 0.0626 0.3892 0.1745 0.093 Uiso calc R 1 . . H
  H1'2 0.1133 0.3590 0.0768 0.093 Uiso calc R 1 . . H
  C2' 0.2165(3) 0.4319(2) 0.1685(3) 0.0776(11) Uani d . 1 . . C
  H2'1 0.2311 0.4530 0.1022 0.093 Uiso calc R 1 . . H
  H2'2 0.1908 0.4746 0.2086 0.093 Uiso calc R 1 . . H
  C3' 0.3187(2) 0.40086(15) 0.2238(3) 0.0512(7) Uani d . 1 . . C
  C3a' 0.3841(2) 0.34898(14) 0.1701(2) 0.0376(6) Uani d . 1 . . C
  C4' 0.3960(2) 0.33658(16) 0.0632(2) 0.0460(7) Uani d . 1 . . C
  H4' 0.3624 0.3650 0.0081 0.055 Uiso calc R 1 . . H
  C5' 0.4679(2) 0.27358(16) 0.0557(2) 0.0491(7) Uani d . 1 . . C
  H5' 0.4892 0.2537 -0.0055 0.059 Uiso calc R 1 . . H
  C6' 0.5023(2) 0.24569(15) 0.1559(2) 0.0429(6) Uani d . 1 . . C
  H6' 0.5497 0.2046 0.1720 0.051 Uiso calc R 1 . . H
  C6a' 0.45100(19) 0.29191(13) 0.22826(19) 0.0347(5) Uani d . 1 . . C
  C7' 0.4516(2) 0.28740(17) 0.3382(2) 0.0440(6) Uani d . 1 . . C
  C8' 0.4079(2) 0.34859(19) 0.3841(2) 0.0539(8) Uani d . 1 . . C
  H8' 0.4213 0.3542 0.4554 0.065 Uiso calc R 1 . . H
  C9' 0.3425(2) 0.40451(18) 0.3283(3) 0.0583(8) Uani d . 1 . . C
  H9' 0.3144 0.4455 0.3643 0.070 Uiso calc R 1 . . H
  C10' 0.4764(3) 0.2113(2) 0.3934(2) 0.0614(8) Uani d . 1 . . C
  H10C 0.4849 0.2210 0.4673 0.074 Uiso calc R 1 . . H
  H10D 0.5436 0.1913 0.3741 0.074 Uiso calc R 1 . . H
  C11' 0.3878(3) 0.1472(2) 0.3684(3) 0.0736(10) Uani d . 1 . . C
  H11C 0.4145 0.1072 0.3247 0.088 Uiso calc R 1 . . H
  H11D 0.3726 0.1223 0.4324 0.088 Uiso calc R 1 . . H
  C12' 0.2857(3) 0.18083(16) 0.3148(3) 0.0543(7) Uani d . 1 . . C
  C13' 0.2664(3) 0.17718(17) 0.2080(3) 0.0584(8) Uani d . 1 . . C
  H13' 0.2972 0.1373 0.1723 0.070 Uiso calc R 1 . . H
  C14' 0.2023(2) 0.23175(19) 0.1542(3) 0.0595(8) Uani d . 1 . . C
  H14' 0.1906 0.2283 0.0826 0.071 Uiso calc R 1 . . H
  C15' 0.1549(2) 0.29166(18) 0.2046(3) 0.0571(8) Uani d . 1 . . C
  C16' 0.1568(3) 0.28449(19) 0.3119(3) 0.0593(8) Uani d . 1 . . C
  H16' 0.1142 0.3173 0.3475 0.071 Uiso calc R 1 . . H
  C17' 0.2205(3) 0.22993(19) 0.3656(3) 0.0590(8) Uani d . 1 . . C
  H17' 0.2199 0.2258 0.4368 0.071 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
  Ru 0.03511(13) 0.03297(13) 0.03338(13) -0.00512(9) 0.00102(8) -0.00155(8)
  C1 0.052(2) 0.134(4) 0.119(4) 0.010(3) -0.021(2) 0.002(3)
  C2 0.089(3) 0.077(3) 0.088(3) 0.020(2) -0.045(2) -0.002(2)
  C3 0.0519(17) 0.0417(15) 0.0521(16) -0.0049(13) -0.0122(14) 0.0075(13)
  C3a 0.0310(13) 0.0364(13) 0.0445(14) -0.0026(11) -0.0015(11) -0.0035(11)
  C4 0.0361(15) 0.0574(18) 0.0630(19) -0.0034(13) 0.0090(14) -0.0154(14)
  C5 0.0592(19) 0.069(2) 0.0489(17) -0.0275(17) 0.0189(15) -0.0112(15)
  C6 0.0535(18) 0.0488(16) 0.0473(15) -0.0245(14) -0.0139(14) 0.0156(13)
  C6a 0.0295(13) 0.0308(12) 0.0442(14) -0.0091(10) -0.0031(11) 0.0029(10)
  C7 0.0281(13) 0.0338(13) 0.078(2) -0.0069(11) 0.0052(13) -0.0118(13)
  C8 0.0537(19) 0.0585(19) 0.066(2) -0.0253(16) 0.0284(16) -0.0273(16)
  C9 0.073(2) 0.0586(18) 0.0385(15) -0.0249(17) 0.0040(15) -0.0032(14)
  C10 0.057(2) 0.0402(17) 0.137(4) 0.0051(16) -0.005(2) -0.016(2)
  C11 0.084(3) 0.0375(17) 0.107(3) -0.0076(18) -0.001(2) -0.0011(18)
  C12 0.059(2) 0.0469(17) 0.070(2) -0.0320(15) 0.0114(17) -0.0094(14)
  C13 0.056(2) 0.072(2) 0.061(2) -0.0326(18) 0.0148(17) -0.0263(17)
  C14 0.048(2) 0.106(3) 0.058(2) -0.033(2) -0.0045(16) -0.010(2)
  C15 0.0302(16) 0.096(3) 0.083(3) -0.0122(17) -0.0055(16) -0.012(2)
  C16 0.0407(18) 0.100(3) 0.071(2) -0.0270(19) 0.0170(17) -0.026(2)
  C17 0.058(2) 0.077(2) 0.0529(18) -0.0365(19) 0.0094(16) -0.0054(17)
  C1' 0.0432(19) 0.084(3) 0.102(3) -0.0001(18) -0.0066(19) 0.009(2)
  C2' 0.052(2) 0.0517(19) 0.129(3) 0.0115(16) 0.010(2) 0.009(2)
  C3' 0.0389(16) 0.0286(13) 0.086(2) -0.0013(12) 0.0068(15) -0.0014(14)
  C3a' 0.0312(13) 0.0324(13) 0.0479(15) -0.0079(10) -0.0028(11) -0.0001(11)
  C4' 0.0463(16) 0.0465(15) 0.0423(14) -0.0165(13) -0.0097(12) 0.0060(12)
  C5' 0.0580(18) 0.0455(16) 0.0444(15) -0.0186(14) 0.0083(14) -0.0133(12)
  C6' 0.0427(15) 0.0311(13) 0.0555(16) -0.0033(12) 0.0081(13) -0.0049(11)
  C6a' 0.0311(13) 0.0307(12) 0.0419(13) -0.0059(10) 0.0021(11) 0.0000(10)
  C7' 0.0370(15) 0.0526(16) 0.0423(14) -0.0119(13) 0.0032(12) 0.0001(12)
  C8' 0.0488(17) 0.068(2) 0.0468(16) -0.0216(16) 0.0122(14) -0.0144(15)
  C9' 0.0514(18) 0.0475(17) 0.080(2) -0.0134(15) 0.0251(17) -0.0280(16)
  C10' 0.0548(19) 0.077(2) 0.0519(17) -0.0037(17) 0.0009(15) 0.0219(16)
  C11' 0.067(2) 0.061(2) 0.093(3) -0.0050(18) 0.012(2) 0.0217(18)
  C12' 0.0527(18) 0.0406(15) 0.071(2) -0.0140(14) 0.0119(16) 0.0049(14)
  C13' 0.0561(19) 0.0404(16) 0.080(2) -0.0170(14) 0.0151(17) -0.0119(15)
  C14' 0.0481(18) 0.066(2) 0.0637(19) -0.0242(16) 0.0015(15) -0.0124(16)
  C15' 0.0310(15) 0.0560(18) 0.083(2) -0.0116(14) -0.0004(15) -0.0043(16)
  C16' 0.0461(18) 0.0594(19) 0.075(2) -0.0125(15) 0.0195(16) -0.0144(17)
  C17' 0.060(2) 0.0575(19) 0.0609(19) -0.0207(16) 0.0146(16) -0.0002(15)
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
  Ru C4 . 2.172(3) Y
  Ru C5' . 2.174(3) Y
  Ru C5 . 2.175(3) Y
  Ru C4' . 2.178(3) Y
  Ru C6 . 2.181(3) Y
  Ru C6' . 2.192(3) Y
  Ru C3a' . 2.195(3) Y
  Ru C6a' . 2.198(2) Y
  Ru C3a . 2.198(2) Y
  Ru C6a . 2.201(2) Y
  C1 C15 . 1.534(6) Y
  C1 C2 . 1.560(6) Y
  C1 H1A . 0.9700 ?
  C1 H1B . 0.9700 ?
  C2 C3 . 1.499(5) ?
  C2 H2A . 0.9700 ?
  C2 H2B . 0.9700 ?
  C3 C9 . 1.353(4) ?
  C3 C3a . 1.439(4) ?
  C3a C4 . 1.426(4) ?
  C3a C6a . 1.446(3) ?
  C4 C5 . 1.404(5) ?
  C4 H4 . 0.9300 ?
  C5 C6 . 1.421(5) ?
  C5 H5 . 0.9300 ?
  C6 C6a . 1.431(4) ?
  C6 H6 . 0.9300 ?
  C6a C7 . 1.435(4) ?
  C7 C8 . 1.346(4) ?
  C7 C10 . 1.505(4) ?
  C8 C9 . 1.409(5) ?
  C8 H8 . 0.9300 ?
  C9 H9 . 0.9300 ?
  C10 C11 . 1.557(5) ?
  C10 H10A . 0.9700 ?
  C10 H10B . 0.9700 ?
  C11 C12 . 1.497(5) ?
  C11 H11A . 0.9700 ?
  C11 H11B . 0.9700 ?
  C12 C17 . 1.388(5) ?
  C12 C13 . 1.399(5) ?
  C13 C14 . 1.372(5) ?
  C13 H13 . 0.9300 ?
  C14 C15 . 1.385(5) ?
  C14 H14 . 0.9300 ?
  C15 C16 . 1.377(5) ?
  C16 C17 . 1.371(5) ?
  C16 H16 . 0.9300 ?
  C17 H17 . 0.9300 ?
  C1' C15' . 1.512(5) ?
  C1' C2' . 1.557(5) ?
  C1' H1'1 . 0.9700 ?
  C1' H1'2 . 0.9700 ?
  C2' C3' . 1.506(4) ?
  C2' H2'1 . 0.9700 ?
  C2' H2'2 . 0.9700 ?
  C3' C9' . 1.362(4) ?
  C3' C3a' . 1.438(4) ?
  C3a' C4' . 1.430(4) ?
  C3a' C6a' . 1.448(3) ?
  C4' C5' . 1.415(4) ?
  C4' H4' . 0.9300 ?
  C5' C6' . 1.412(4) ?
  C5' H5' . 0.9300 ?
  C6' C6a' . 1.431(4) ?
  C6' H6' . 0.9300 ?
  C6a' C7' . 1.431(3) ?
  C7' C8' . 1.347(4) ?
  C7' C10' . 1.498(4) ?
  C8' C9' . 1.411(5) ?
  C8' H8' . 0.9300 ?
  C9' H9' . 0.9300 ?
  C10' C11' . 1.573(5) ?
  C10' H10C . 0.9700 ?
  C10' H10D . 0.9700 ?
  C11' C12' . 1.513(5) ?
  C11' H11C . 0.9700 ?
  C11' H11D . 0.9700 ?
  C12' C13' . 1.386(4) ?
  C12' C17' . 1.387(4) ?
  C13' C14' . 1.375(5) ?
  C13' H13' . 0.9300 ?
  C14' C15' . 1.382(4) ?
  C14' H14' . 0.9300 ?
  C15' C16' . 1.399(5) ?
  C16' C17' . 1.371(5) ?
  C16' H16' . 0.9300 ?
  C17' H17' . 0.9300 ?