#------------------------------------------------------------------------------
#$Date: 2009-11-16 03:43:51 +0200 (Mon, 16 Nov 2009) $
#$Revision: 853 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2012734.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_2012734
_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)
;
_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
  'Jones, Peter G.'
  'Hartig, Thorsten'
  'Hopf, Henning'
_chemical_formula_moiety  'C21 H26 Ru'
_chemical_formula_sum  'C21 H26 Ru'
_chemical_formula_iupac  '[Ru (C10 H15) (C11 H11)]'
_chemical_formula_weight  379.49
_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  8.609(2)
_cell_length_b  14.232(3)
_cell_length_c  14.752(3)
_cell_angle_alpha  90
_cell_angle_beta  97.50(2)
_cell_angle_gamma  90
_cell_volume  1792.1(7)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.407
_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 0.53074(2) 0.208586(13) 0.242271(13) 0.03617(8) Uani d . 1 . . Ru
  C1 0.7361(3) 0.2891(2) 0.3012(2) 0.0548(7) Uani d . 1 . . C
  H1 0.7674 0.2920 0.3639 0.066 Uiso calc R 1 . . H
  C2 0.7837(3) 0.2213(2) 0.2410(2) 0.0625(8) Uani d . 1 . . C
  H2 0.8544 0.1728 0.2573 0.075 Uiso calc R 1 . . H
  C3 0.7065(3) 0.2387(2) 0.1520(2) 0.0555(7) Uani d . 1 . . C
  H3 0.7153 0.2028 0.1002 0.067 Uiso calc R 1 . . H
  C3a 0.6125(3) 0.32108(17) 0.15565(18) 0.0429(6) Uani d . 1 . . C
  C4 0.5081(3) 0.36936(19) 0.08810(18) 0.0500(6) Uani d . 1 . . C
  C5 0.4340(3) 0.4458(2) 0.1154(2) 0.0581(8) Uani d . 1 . . C
  H5 0.3662 0.4785 0.0722 0.070 Uiso calc R 1 . . H
  C6 0.4548(4) 0.47847(19) 0.2063(2) 0.0577(8) Uani d . 1 . . C
  H6 0.4012 0.5321 0.2205 0.069 Uiso calc R 1 . . H
  C7 0.5503(3) 0.43449(19) 0.2743(2) 0.0504(7) Uani d . 1 . . C
  C7a 0.6312(3) 0.35299(17) 0.24904(17) 0.0420(6) Uani d . 1 . . C
  C8 0.5734(5) 0.4675(3) 0.3716(2) 0.0812(10) Uani d . 1 . . C
  H8A 0.5030 0.5186 0.3785 0.097 Uiso calc R 1 . . H
  H8B 0.6795 0.4884 0.3874 0.097 Uiso calc R 1 . . H
  H8C 0.5524 0.4168 0.4111 0.097 Uiso calc R 1 . . H
  C9 0.4842(5) 0.3333(2) -0.0084(2) 0.0750(10) Uani d . 1 . . C
  H9A 0.4047 0.3699 -0.0440 0.090 Uiso calc R 1 . . H
  H9B 0.4521 0.2687 -0.0085 0.090 Uiso calc R 1 . . H
  H9C 0.5806 0.3383 -0.0343 0.090 Uiso calc R 1 . . H
  C10 0.3973(5) 0.0328(2) 0.1115(2) 0.0738(9) Uani d . 1 . . C
  H10A 0.3118 -0.0109 0.1023 0.089 Uiso calc R 1 . . H
  H10B 0.4946 -0.0009 0.1198 0.089 Uiso calc R 1 . . H
  H10C 0.3941 0.0730 0.0590 0.089 Uiso calc R 1 . . H
  C11 0.5590(4) -0.01095(19) 0.3149(2) 0.0671(9) Uani d . 1 . . C
  H11A 0.6388 0.0077 0.3632 0.080 Uiso calc R 1 . . H
  H11B 0.6071 -0.0339 0.2641 0.080 Uiso calc R 1 . . H
  H11C 0.4961 -0.0597 0.3365 0.080 Uiso calc R 1 . . H
  C12 0.4496(4) 0.1447(2) 0.44619(18) 0.0633(8) Uani d . 1 . . C
  H12A 0.3780 0.1060 0.4743 0.076 Uiso calc R 1 . . H
  H12B 0.4432 0.2082 0.4673 0.076 Uiso calc R 1 . . H
  H12C 0.5544 0.1217 0.4623 0.076 Uiso calc R 1 . . H
  C13 0.2228(3) 0.2890(2) 0.3235(2) 0.0608(8) Uani d . 1 . . C
  H13A 0.1135 0.2753 0.3228 0.073 Uiso calc R 1 . . H
  H13B 0.2347 0.3414 0.2840 0.073 Uiso calc R 1 . . H
  H13C 0.2682 0.3041 0.3847 0.073 Uiso calc R 1 . . H
  C14 0.1838(4) 0.2167(2) 0.1202(2) 0.0665(9) Uani d . 1 . . C
  H14A 0.2110 0.1935 0.0633 0.080 Uiso calc R 1 . . H
  H14B 0.1963 0.2837 0.1225 0.080 Uiso calc R 1 . . H
  H14C 0.0769 0.2009 0.1253 0.080 Uiso calc R 1 . . H
  C15 0.3836(3) 0.09090(17) 0.19428(17) 0.0452(6) Uani d . 1 . . C
  C16 0.4577(3) 0.07186(17) 0.28518(18) 0.0432(6) Uani d . 1 . . C
  C17 0.4079(3) 0.14192(17) 0.34443(16) 0.0412(6) Uani d . 1 . . C
  C18 0.3044(3) 0.20450(17) 0.29048(18) 0.0426(6) Uani d . 1 . . C
  C19 0.2890(3) 0.17282(18) 0.19787(18) 0.0442(6) Uani d . 1 . . C
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 0.02903(11) 0.03217(11) 0.04723(12) -0.00019(9) 0.00462(7) 0.00597(9)
  C1 0.0354(14) 0.0569(16) 0.0690(18) -0.0093(13) -0.0054(12) 0.0113(15)
  C2 0.0302(14) 0.0529(17) 0.104(3) 0.0033(12) 0.0089(15) 0.0148(17)
  C3 0.0456(16) 0.0501(16) 0.076(2) -0.0037(13) 0.0291(15) 0.0024(14)
  C3a 0.0362(14) 0.0383(13) 0.0565(16) -0.0084(10) 0.0143(12) 0.0065(11)
  C4 0.0509(16) 0.0472(15) 0.0526(15) -0.0142(13) 0.0090(12) 0.0125(12)
  C5 0.0522(17) 0.0488(16) 0.071(2) -0.0039(14) -0.0013(14) 0.0240(15)
  C6 0.0503(17) 0.0347(14) 0.090(2) 0.0030(12) 0.0169(16) 0.0053(14)
  C7 0.0475(16) 0.0395(14) 0.0652(17) -0.0092(12) 0.0115(13) -0.0034(12)
  C7a 0.0338(13) 0.0386(13) 0.0535(15) -0.0090(10) 0.0053(11) 0.0057(11)
  C8 0.090(3) 0.073(2) 0.081(2) -0.006(2) 0.014(2) -0.0219(19)
  C9 0.092(3) 0.077(2) 0.0551(19) -0.020(2) 0.0060(17) 0.0109(16)
  C10 0.091(3) 0.065(2) 0.066(2) -0.0169(19) 0.0151(18) -0.0122(16)
  C11 0.068(2) 0.0430(16) 0.090(2) 0.0106(14) 0.0078(18) 0.0152(15)
  C12 0.0618(19) 0.076(2) 0.0507(17) -0.0089(16) 0.0011(14) 0.0086(15)
  C13 0.0451(16) 0.0548(17) 0.086(2) 0.0082(14) 0.0212(15) 0.0065(16)
  C14 0.0471(17) 0.081(2) 0.0662(18) -0.0093(16) -0.0107(14) 0.0276(17)
  C15 0.0481(15) 0.0393(13) 0.0488(14) -0.0118(11) 0.0090(12) -0.0002(11)
  C16 0.0425(14) 0.0327(12) 0.0543(15) -0.0027(11) 0.0056(12) 0.0086(11)
  C17 0.0366(13) 0.0413(13) 0.0454(13) -0.0050(11) 0.0043(10) 0.0070(11)
  C18 0.0334(13) 0.0390(13) 0.0560(15) -0.0031(11) 0.0079(11) 0.0065(12)
  C19 0.0333(14) 0.0464(14) 0.0513(15) -0.0089(11) -0.0001(11) 0.0141(11)
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 C19 . 2.160(2) Y
  Ru C18 . 2.161(3) Y
  Ru C15 . 2.163(2) Y
  Ru C16 . 2.165(2) Y
  Ru C17 . 2.169(2) Y
  Ru C3 . 2.185(3) Y
  Ru C2 . 2.188(3) Y
  Ru C1 . 2.190(3) Y
  Ru C3a . 2.220(2) Y
  Ru C7a . 2.227(2) Y
  C1 C2 . 1.408(4) ?
  C1 C7a . 1.433(4) ?
  C1 H1 . 0.9300 ?
  C2 C3 . 1.415(4) ?
  C2 H2 . 0.9300 ?
  C3 C3a . 1.430(4) ?
  C3 H3 . 0.9300 ?
  C3a C4 . 1.428(4) ?
  C3a C7a . 1.440(4) ?
  C4 C5 . 1.349(4) ?
  C4 C9 . 1.502(4) ?
  C5 C6 . 1.408(4) ?
  C5 H5 . 0.9300 ?
  C6 C7 . 1.363(4) ?
  C6 H6 . 0.9300 ?
  C7 C7a . 1.427(4) ?
  C7 C8 . 1.498(4) ?
  C8 H8A . 0.9600 ?
  C8 H8B . 0.9600 ?
  C8 H8C . 0.9600 ?
  C9 H9A . 0.9600 ?
  C9 H9B . 0.9600 ?
  C9 H9C . 0.9600 ?
  C10 C15 . 1.492(4) ?
  C10 H10A . 0.9600 ?
  C10 H10B . 0.9600 ?
  C10 H10C . 0.9600 ?
  C11 C16 . 1.498(3) ?
  C11 H11A . 0.9600 ?
  C11 H11B . 0.9600 ?
  C11 H11C . 0.9600 ?
  C12 C17 . 1.498(3) ?
  C12 H12A . 0.9600 ?
  C12 H12B . 0.9600 ?
  C12 H12C . 0.9600 ?
  C13 C18 . 1.505(4) ?
  C13 H13A . 0.9600 ?
  C13 H13B . 0.9600 ?
  C13 H13C . 0.9600 ?
  C14 C19 . 1.500(3) ?
  C14 H14A . 0.9600 ?
  C14 H14B . 0.9600 ?
  C14 H14C . 0.9600 ?
  C15 C19 . 1.427(4) ?
  C15 C16 . 1.434(3) ?
  C16 C17 . 1.428(4) ?
  C17 C18 . 1.427(3) ?
  C18 C19 . 1.428(4) ?