#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2010388.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_2010388
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1995
_journal_volume 51
_journal_page_first  57
_journal_page_last  60
_publ_section_title
;
Triruthenium Alkylidyne Cluster Complexes
[H~2~Ru~3~(CO)~9~(\m~3~-CX)] (X = Pyridine, 4-Ethylpyridine)
;
loop_
_publ_author_name
  'Wong, W.-T.'
  'Wong, W.-Y.'
_chemical_formula_moiety  'C17 H11 N1 O9 Ru3'
_chemical_formula_sum            'C17 H11 N O9 Ru3'
_[local]_cod_chemical_formula_sum_orig 'C17 H11 N1 O9 Ru3'
_chemical_formula_weight  676.49
_symmetry_cell_setting  orthorhombic
_symmetry_space_group_name_H-M  'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_cell_length_a  10.971(2)
_cell_length_b  11.034(2)
_cell_length_c  18.100(5)
_cell_angle_alpha  90.
_cell_angle_beta  90.
_cell_angle_gamma  90.
_cell_volume  2191.0(14)
_cell_formula_units_Z  4
_cell_measurement_temperature  293
_exptl_crystal_density_diffrn  2.051
_refine_ls_R_factor_obs  0.028
_refine_ls_wR_factor_obs  0.040
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
  Ru1 .46060(5) .10649(4) .01346(3)
  Ru2 .51780(5) -.14357(4) .01192(3)
  Ru3 .35897(5) -.03952(5) .11844(3)
  O11 .2242(5) .1436(5) -.0758(4)
  O12 .6472(5) .2137(5) -.0903(3)
  O13 .4423(6) .3338(5) .1077(3)
  O21 .3920(7) -.2921(5) -.1087(3)
  O22 .6052(9) -.3539(5) .1065(3)
  O23 .7658(6) -.0990(6) -.0580(4)
  O31 .0981(5) -.0095(6) .0612(4)
  O32 .3460(9) -.2397(6) .2361(4)
  O33 .3354(8) .1612(6) .2315(3)
  N1 .6455(5) .0084(5) .1384(3)
  C1 .5378(7) -.0062(5) .0921(3)
  C2 .6499(7) -.0434(7) .2050(4)
  C3 .7530(10)
  -.0316(7) .2479(4)
  C4 .8542(8) .0341(7) .2241(4)
  C5 .8469(7) .0842(7) .1547(4)
  C6 .7427(7) .0729(6) .1142(4)
  C7 .9640(10)
  .0500(10)
  .2727(5)
  C8 1.0490(10)
  -.056(2) .2694(6)
  C11 .3127(7) .1336(6) -.0435(4)
  C12 .5825(7) .1724(6) -.0517(4)
  C13 .4503(7) .2484(7) .0738(4)
  C21 .4404(7) -.2409(6) -.0665(4)
  C22 .5750(9) -.2752(6) .0718(4)
  C23 .6713(7) -.1211(6) -.0332(4)
  C31 .1897(7) -.0263(7) .0835(5)
  C32 .3525(9) -.1655(8) .1920(5)
  C33 .3433(8) .0856(8) .1890(4)
  H2 .5806 -.0898 .2229
  H3 .7549 -.0717 .2961
  H5 .9159 .1276 .1340
  H6 .7381 .1124 .0661
  H7A .9381 .0621 .3234
  H7B 1.0077 .1210 .2580
  H8A 1.1171 -.0440 .3018
  H8B 1.0064 -.1277 .2865
  H8C 1.0761 -.0688 .2212
  HA .4864 -.0214 -.0477
  HB .3811 -.1720 .0592
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
  Ru1 Ru2 2.8297(7) yes
  Ru1 Ru3 2.7291(8) yes
  Ru2 Ru3 2.8409(8) yes
  Ru1 C1 2.071(6) yes
  Ru2 C1 2.109(7) yes
  Ru3 C1 2.052(7) yes
  N1 C1 1.458(9) yes
  N1 C2 1.335(9) yes
  N1 C6 1.350(10)
  yes
  C2 C3 1.380(10)
  yes
  C3 C4 1.390(10)
  yes
  C4 C5 1.37(2) yes
  C4 C7 1.510(10)
  yes
  C5 C6 1.36(2) yes
  C7 C8 1.50(2) yes
  Ru1 HA 1.82 yes
  Ru2 HA 1.76 yes
  Ru2 HB 1.76 yes
  Ru3 HB 1.83 yes
  Ru1 C11 1.945(7) no
  Ru1 C12 1.926(7) no
  Ru1 C13 1.912(7) no
  Ru2 C21 1.972(7) no
  Ru2 C22 1.918(7) no
  Ru2 C23 1.888(7) no
  Ru3 C31 1.967(8) no
  Ru3 C32 1.927(9) no
  Ru3 C33 1.888(8) no
  O11 C11 1.139(9) no
  O12 C12 1.094(9) no
  O13 C13 1.129(9) no
  O21 C21 1.089(9) no
  O22 C22 1.120(10)
  no
  O23 C23 1.160(10)
  no
  O31 C31 1.100(10)
  no
  O32 C32 1.14(2) no
  O33 C33 1.14(2) no
_cod_database_code 2010388