data_2006894
_journal_name_full  'Acta Crystallographica'
_journal_year  1997
_journal_volume  C53
_journal_page_first  1782
_journal_page_last  1784
_publ_section_title
;
Di(\m-acetato-O:O')bis[dicarbonyl(pyrazole-N^2^)ruthenium(I)] and
Di(\m-acetato-O:O')bis[dicarbonyl(3,5-dimethylpyrazole-N^2^)ruthenium(I)]
;
loop_
_publ_author_name
  'Panneerselvam, Kaliyamoorthy'
  "Lu*, Tian-Huey"
  'Huang, Chao-Hao'
  'Tung, Shu-Fang'
  'Shiu, Kom-Bei'
_chemical_formula_moiety  'C9 H11 N2 O4 Ru'
_chemical_formula_sum  'C18 H22 N4 O8 Ru2'
_chemical_formula_iupac  '[Ru2 (C2 H3 O2)2 (C5 H8 N2)2 (C O)4]'
_chemical_formula_weight  624.54
_symmetry_cell_setting  orthorhombic
_symmetry_space_group_name_H-M  'B b 21 m'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y+1/2, z'
  '-x, y+1/2, -z'
  'x, y, -z'
  'x+1/2, y, z+1/2'
  '-x+1/2, y+1/2, z+1/2'
  '-x+1/2, y+1/2, -z+1/2'
  'x+1/2, y, -z+1/2'
_cell_length_a  9.2920(10)
_cell_length_b  13.7310(10)
_cell_length_c  18.639(2)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  2378.2(4)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.744
_diffrn_ambient_temperature  293(2)
_refine_ls_R_factor_obs  .050
_refine_ls_wR_factor_obs  .168
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
  Ru1  .82698(5)  .00080(11)  .92804(2)  .0347(2) Uani d . 1 . Ru
  O1 1.0429(7)  -.0497(6)  .9408(3)  .0460(10)
  Uani d . 1 . O
  O2  .7713(11)  -.1462(6)  .9408(4)  .058(2) Uani d . 1 . O
  O3  .9127(16)  .2118(7)  .9095(6)  .085(3) Uani d . 1 . O
  O4  .510(2)  -.0625(19)  .9173(6)  .124(7) Uani d . 1 . O
  N1  .8591(9)  -.0468(7)  .8163(4)  .0440(10)
  Uani d . 1 . N
  N2  .9501(8)  -.1240(6)  .8066(4)  .047(2) Uani d . 1 . N
  H1N2  .9950(8)  -.1531(6)  .8407(4)  .080 Uiso calc R 1 . H
  C1  .8064(10)  -.0237(7)  .7533(5)  .042(2) Uani d . 1 . C
  C2  .8669(13)  -.0898(9)  .7000(5)  .056(2) Uani d . 1 . C
  H2  .8463(13)  -.0916(9)  .6512(5)  .080 Uiso calc R 1 . H
  C3  .9605(11)  -.1487(9)  .7368(5)  .054(2) Uani d . 1 . C
  C4  .7066(12)  .0550(11)  .7408(7)  .063(3) Uani d . 1 . C
  H41  .6847(12)  .0865(11)  .7855(7)  .080 Uiso calc R 1 . H
  H42  .6197(12)  .0296(11)  .7201(7)  .080 Uiso calc R 1 . H
  H43  .7489(12)  .1013(11)  .7085(7)  .080 Uiso calc R 1 . H
  C5 1.0574(13)  -.2267(10)  .7147(6)  .068(3) Uani d . 1 . C
  H51 1.1070(13)  -.2517(10)  .7560(6)  .080 Uiso calc R 1 . H
  H52 1.1261(13)  -.2017(10)  .6810(6)  .080 Uiso calc R 1 . H
  H53 1.0028(13)  -.2779(10)  .6927(6)  .080 Uiso calc R 1 . H
  C6 1.0997(12)  -.0639(9) 1.0000  .041(2) Uani d S 1 . C
  C7 1.2523(14)  -.1023(14) 1.0000  .056(3) Uani d S 1 . C
  C8  .7612(15)  -.1893(10) 1.0000  .047(3) Uani d S 1 . C
  C9  .742(2)  -.2992(11) 1.0000  .063(4) Uani d S 1 . C
  C10  .8791(16)  .1264(8)  .9176(6)  .056(2) Uani d . 1 . C
  C11  .6490(17)  -.0441(15)  .9214(7)  .066(3) 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
  Ru1  .0427(3)  .0376(3)  .0238(3)  -.0010(4)  -.00210(10)
  .0022(4)
  O1  .047(3)  .067(4)  .025(2)  .008(3)  -.005(2)  -.005(3)
  O2  .093(6)  .046(4)  .035(3)  -.017(4)  -.004(4)  -.005(3)
  O3  .133(9)  .046(4)  .077(6)  -.007(5)  .003(6)  .013(4)
  O4  .130(10)  .175(18)  .067(6)  -.070(12)  -.010(7)  -.014(9)
  N1  .054(3)  .054(4)  .025(3)  -.004(3)  -.001(3)  .000(3)
  N2  .055(4)  .056(4)  .029(3)  .000(3)  -.003(3)  -.006(3)
  C1  .050(4)  .048(5)  .028(3)  -.007(3)  -.008(3)  .003(3)
  C2  .066(5)  .074(6)  .028(3)  -.019(5)  .001(4)  -.008(4)
  C3  .055(5)  .066(6)  .041(4)  -.009(4)  .003(4)  -.009(4)
  C4  .061(5)  .073(7)  .056(6)  -.003(5)  -.013(5)  .021(6)
  C5  .075(6)  .079(8)  .050(5)  .002(6)  .017(5)  -.021(6)
  C6  .036(5)  .053(6)  .034(5)  -.003(4)  .000  .000
  C7  .040(6)  .087(10)  .040(6)  .003(6)  .000  .000
  C8  .063(7)  .041(5)  .038(5)  -.020(5)  .000  .000
  C9  .092(11)  .043(7)  .053(8)  -.023(7)  .000  .000
  C10  .081(7)  .045(5)  .041(4)  -.005(5)  -.003(5)  .004(4)
  C11  .068(7)  .078(9)  .052(6)  -.008(7)  .004(5)  .012(6)
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
  Ru1 C11 . 1.769(16) yes
  Ru1 C10 . 1.802(12) yes
  Ru1 O2 . 2.097(8) yes
  Ru1 O1 . 2.136(7) yes
  Ru1 N1 . 2.204(7) yes
  Ru1 Ru1 4_557 2.6820(10)
  yes
  O1 C6 . 1.239(8) no
  O2 C8 . 1.255(9) no
  O2 C11 . 1.84(2) no
  O3 C10 . 1.223(15) no
  O4 C11 . 1.32(2) no
  N1 C1 . 1.311(11) no
  N1 N2 . 1.367(12) no
  N2 C3 . 1.347(12) no
  N2 H1N2 .  .86 no
  C1 C4 . 1.44(2) no
  C1 C2 . 1.457(14) no
  C2 C3 . 1.37(2) no
  C2 H2 .  .93 no
  C3 C5 . 1.46(2) no
  C4 H41 .  .96 no
  C4 H42 .  .96 no
  C4 H43 .  .96 no
  C5 H51 .  .96 no
  C5 H52 .  .96 no
  C5 H53 .  .96 no
  C6 O1 4_557 1.239(8) no
  C6 C7 . 1.51(2) no
  C8 O2 4_557 1.255(9) no
  C8 C9 . 1.52(2) no