#------------------------------------------------------------------------------
#$Date: 2009-11-16 01:43:51 +0000 (Mon, 16 Nov 2009) $
#$Revision: 853 $
#$URL: svn://www.crystallography.net/cod/cif/2/2200288.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_2200288
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2001
_journal_volume  57
_journal_page_first  m174
_journal_page_last  m175
_publ_section_title
;
(tert-Butylisocyanido)tetracarbonyl[N-(1,2,3,4-Tetraphenylbutadienyl)-
benzophenone imine]diruthenium(I)
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
loop_
_publ_author_name
  "Garc\'ia-Granda, Santiago"
  "P\'erez-Priede, M\'onica"
  'Vandermaelen, Juan Francisco'
  'Cabeza, Javier A.'
_chemical_formula_moiety  'C50 H38 N2 O4 Ru2'
_chemical_formula_sum  'C50 H38 N2 O4 Ru2'
_chemical_formula_iupac  '[Ru2 (C5 H9 N1) (C41 H29 N1) (C O)4]'
_chemical_formula_weight  932.96
_symmetry_cell_setting  Monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x, -y-1/2, z-1/2'
_cell_length_a  20.212(10)
_cell_length_b  11.111(8)
_cell_length_c  19.362(14)
_cell_angle_alpha  90.00
_cell_angle_beta  96.53(13)
_cell_angle_gamma  90.00
_cell_volume  4320(5)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.434
_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
  Ru1  .22267(3)  .05858(6)  .27511(3)  .03526(17) Uani d . 1 . . Ru
  Ru2  .33368(3)  -.01327(6)  .35913(3)  .03964(19) Uani d . 1 . . Ru
  O2  .3416(3)  -.0041(6)  .1996(3)  .0695(17) Uani d . 1 . . O
  O3  .2298(4)  .3233(6)  .2416(3)  .085(2) Uani d . 1 . . O
  O4  .1457(4)  .0399(7)  .1321(3)  .096(2) Uani d . 1 . . O
  O1  .4211(3)  .2048(7)  .3801(4)  .092(2) Uani d . 1 . . O
  N2  .2682(2)  -.1537(5)  .3591(3)  .0353(14) Uani d . 1 . . N
  N1  .4525(4)  -.1807(8)  .3304(4)  .075(2) Uani d . 1 . . N
  C1  .3879(4)  .1230(8)  .3714(4)  .053(2) Uani d . 1 . . C
  C2  .3150(3)  .0110(7)  .2496(4)  .0464(19) Uani d . 1 . . C
  C3  .2267(4)  .2229(9)  .2552(4)  .050(2) Uani d . 1 . . C
  C4  .1770(4)  .0423(7)  .1849(4)  .053(2) Uani d . 1 . . C
  C5  .4107(4)  -.1170(9)  .3383(4)  .059(2) Uani d . 1 . . C
  C6  .5042(6)  -.2732(12)  .3301(7)  .104(4) Uani d . 1 . . C
  C7  .5658(7)  -.2068(15)  .3068(8)  .174(7) Uani d . 1 . . C
  H7A  .5560  -.1811  .2594  .22(3) Uiso calc R 1 . . H
  H7B  .6033  -.2604  .3106  .22(3) Uiso calc R 1 . . H
  H7C  .5761  -.1379  .3360  .22(3) Uiso calc R 1 . . H
  C8  .5211(8)  -.3153(15)  .4021(8)  .186(8) Uani d . 1 . . C
  H8A  .4879  -.3713  .4137  .22(3) Uiso calc R 1 . . H
  H8B  .5226  -.2479  .4333  .22(3) Uiso calc R 1 . . H
  H8C  .5637  -.3543  .4064  .22(3) Uiso calc R 1 . . H
  C9  .4812(6)  -.3671(13)  .2798(8)  .167(8) Uani d . 1 . . C
  H9A  .5145  -.4288  .2802  .22(3) Uiso calc R 1 . . H
  H9B  .4735  -.3325  .2341  .22(3) Uiso calc R 1 . . H
  H9C  .4406  -.4015  .2921  .22(3) Uiso calc R 1 . . H
  C10  .2699(4)  -.2187(7)  .4149(4)  .0422(19) Uani d . 1 . . C
  C11  .3241(4)  -.1902(7)  .4692(4)  .0456(19) Uani d . 1 . . C
  C12  .3601(3)  -.0866(8)  .4570(4)  .045(2) Uani d . 1 . . C
  C13  .4091(4)  -.0501(9)  .5100(4)  .059(2) Uani d . 1 . . C
  H13  .435(3)  .015(7)  .498(4)  .048(4) Uiso d . 1 . . H
  C14  .4234(5)  -.1188(11)  .5698(5)  .074(3) Uani d . 1 . . C
  H14  .452(3)  -.077(6)  .609(4)  .048(4) Uiso d . 1 . . H
  C15  .3891(5)  -.2210(10)  .5787(5)  .082(3) Uani d . 1 . . C
  H15  .3996  -.2663  .6189  .048(4) Uiso calc R 1 . . H
  C16  .3388(4)  -.2596(8)  .5293(4)  .059(2) Uani d . 1 . . C
  H16  .3153  -.3298  .5359  .048(4) Uiso calc R 1 . . H
  C17  .2494(3)  .0714(6)  .3914(3)  .0322(16) Uani d . 1 . . C
  C24  .1817(3)  .0312(6)  .3808(3)  .0330(17) Uani d . 1 . . C
  C31  .1603(3)  -.0632(6)  .3312(3)  .0296(15) Uani d . 1 . . C
  C38  .2100(3)  -.1398(6)  .3081(3)  .0339(16) Uani d . 1 . . C
  C39  .2026(3)  -.2297(6)  .2506(3)  .0360(17) Uani d . 1 . . C
  C45  .2154(4)  -.3036(7)  .4293(4)  .0411(18) Uani d . 1 . . C
  C34  -.0225(4)  -.0318(10)  .2617(5)  .062(3) Uani d . 1 . . C
  H34  -.048(3)  .034(6)  .237(3)  .048(4) Uiso d . 1 . . H
  C32  .0872(3)  -.0860(6)  .3142(3)  .0348(17) Uani d . 1 . . C
  C33  .0453(3)  -.0076(7)  .2745(4)  .048(2) Uani d . 1 . . C
  H33  .0626  .0615  .2562  .048(4) Uiso calc R 1 . . H
  C25  .1287(3)  .0935(6)  .4145(3)  .0331(17) Uani d . 1 . . C
  C28  .0310(4)  .2045(9)  .4801(5)  .061(3) Uani d . 1 . . C
  H28  -.002(3)  .238(6)  .507(3)  .048(4) Uiso d . 1 . . H
  C30  .1091(3)  .0460(7)  .4754(4)  .049(2) Uani d . 1 . . C
  H30  .1289  -.0242  .4939  .048(4) Uiso calc R 1 . . H
  C47  .1358(5)  -.3617(8)  .5058(4)  .061(2) Uani d . 1 . . C
  H47  .107(3)  -.349(6)  .549(3)  .048(4) Uiso d . 1 . . H
  C23  .2631(4)  .1501(9)  .5115(4)  .062(3) Uani d . 1 . . C
  H23  .2537  .0725  .5255  .048(4) Uiso calc R 1 . . H
  C19  .2786(4)  .2882(8)  .4244(5)  .059(2) Uani d . 1 . . C
  H19  .2797  .3075  .3778  .048(4) Uiso calc R 1 . . H
  C44  .2605(4)  -.2966(9)  .2398(4)  .052(2) Uani d . 1 . . C
  H44  .293(3)  -.293(7)  .262(4)  .048(4) Uiso d . 1 . . H
  C49  .1476(5)  -.4759(8)  .4047(5)  .062(3) Uani d . 1 . . C
  H49  .145(3)  -.541(7)  .377(4)  .048(4) Uiso d . 1 . . H
  C37  .0601(4)  -.1872(7)  .3415(4)  .0451(19) Uani d . 1 . . C
  H37  .0872  -.2410  .3683  .048(4) Uiso calc R 1 . . H
  C41  .1418(4)  -.3447(7)  .1594(4)  .051(2) Uani d . 1 . . C
  H41  .1018  -.3602  .1323  .048(4) Uiso calc R 1 . . H
  C36  -.0082(4)  -.2080(9)  .3284(4)  .060(2) Uani d . 1 . . C
  H36  -.0267  -.2756  .3471  .048(4) Uiso calc R 1 . . H
  C40  .1462(4)  -.2553(8)  .2084(4)  .050(2) Uani d . 1 . . C
  H40  .115(3)  -.215(7)  .209(4)  .048(4) Uiso d . 1 . . H
  C29  .0609(4)  .1014(9)  .5085(4)  .063(2) Uani d . 1 . . C
  H29  .0485  .0699  .5496  .048(4) Uiso calc R 1 . . H
  C48  .1177(5)  -.4568(9)  .4628(5)  .069(3) Uani d . 1 . . C
  H48  .080(3)  -.498(7)  .477(3)  .048(4) Uiso d . 1 . . H
  C22  .2767(4)  .2379(12)  .5612(5)  .083(4) Uani d . 1 . . C
  H22  .2762  .2194  .6080  .048(4) Uiso calc R 1 . . H
  C27  .0470(4)  .2507(8)  .4206(5)  .053(2) Uani d . 1 . . C
  H27  .021(3)  .313(7)  .401(3)  .048(4) Uiso d . 1 . . H
  C35  -.0487(4)  -.1292(10)  .2882(5)  .066(3) Uani d . 1 . . C
  H35  -.0942  -.1440  .2795  .048(4) Uiso calc R 1 . . H
  C43  .2573(5)  -.3871(8)  .1898(4)  .059(2) Uani d . 1 . . C
  H43  .296(3)  -.416(7)  .180(3)  .048(4) Uiso d . 1 . . H
  C26  .0983(4)  .1970(7)  .3879(4)  .0448(19) Uani d . 1 . . C
  H26  .107(3)  .227(6)  .344(4)  .048(4) Uiso d . 1 . . H
  C50  .1968(4)  -.3995(8)  .3880(4)  .053(2) Uani d . 1 . . C
  H50  .214(3)  -.410(7)  .347(4)  .048(4) Uiso d . 1 . . H
  C46  .1850(4)  -.2856(8)  .4892(4)  .047(2) Uani d . 1 . . C
  H46  .205(3)  -.224(6)  .525(4)  .048(4) Uiso d . 1 . . H
  C20  .2927(5)  .3758(9)  .4737(6)  .084(3) Uani d . 1 . . C
  H20  .3037  .4530  .4602  .048(4) Uiso calc R 1 . . H
  C21  .2908(5)  .3504(12)  .5421(6)  .095(4) Uani d . 1 . . C
  H21  .2992  .4104  .5754  .048(4) Uiso calc R 1 . . H
  C42  .1974(5)  -.4105(8)  .1513(4)  .060(3) Uani d . 1 . . C
  H42  .204(3)  -.469(6)  .122(4)  .048(4) Uiso d . 1 . . H
  C18  .2631(3)  .1736(7)  .4416(4)  .0386(18) 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  .0393(3)  .0346(4)  .0321(3)  .0005(3)  .0050(2)  .0011(3)
  Ru2  .0333(3)  .0427(5)  .0429(4)  .0027(3)  .0044(2)  -.0032(3)
  O2  .066(3)  .093(5)  .055(3)  .016(3)  .031(3)  .010(3)
  O3  .123(6)  .042(4)  .087(5)  .001(4)  -.004(4)  .022(4)
  O4  .145(7)  .099(6)  .039(4)  -.013(5)  -.018(4)  -.003(4)
  O1  .059(4)  .077(5)  .140(7)  -.018(4)  .014(4)  -.015(5)
  N2  .036(3)  .034(4)  .036(3)  .003(3)  .004(3)  -.002(3)
  N1  .057(4)  .089(7)  .079(6)  .026(4)  .005(4)  -.022(5)
  C1  .037(4)  .048(6)  .074(6)  -.005(4)  .006(4)  -.010(5)
  C2  .046(4)  .043(5)  .051(5)  .001(4)  .010(4)  .006(4)
  C3  .042(4)  .064(7)  .043(5)  .002(4)  .008(4)  .002(4)
  C4  .081(6)  .044(6)  .036(5)  -.010(4)  .009(4)  -.005(4)
  C5  .052(5)  .066(7)  .061(6)  .002(5)  .007(4)  -.008(5)
  C6  .088(8)  .118(11)  .101(9)  .063(8)  -.010(7)  -.027(8)
  C7  .119(12)  .189(18)  .224(19)  .060(12)  .054(12)  -.012(14)
  C8  .189(16)  .23(2)  .131(13)  .114(15)  -.016(12)  .004(13)
  C9  .111(10)  .157(14)  .217(16)  .063(10)  -.047(10)  -.125(13)
  C10  .057(5)  .033(5)  .036(4)  .012(4)  .000(4)  -.004(4)
  C11  .046(4)  .045(5)  .044(5)  .014(4)  .000(4)  .001(4)
  C12  .023(3)  .065(6)  .045(4)  .006(3)  -.004(3)  .001(4)
  C13  .041(4)  .084(8)  .052(5)  -.003(4)  .002(4)  -.004(5)
  C14  .060(6)  .100(9)  .055(6)  -.001(6)  -.019(5)  -.011(6)
  C15  .089(7)  .094(9)  .056(6)  .009(7)  -.023(6)  .010(6)
  C16  .062(5)  .058(6)  .052(5)  .008(4)  -.011(4)  .012(5)
  C17  .034(3)  .031(4)  .031(4)  .003(3)  .003(3)  -.006(3)
  C24  .036(3)  .032(5)  .031(4)  .004(3)  .002(3)  .007(3)
  C31  .037(3)  .026(4)  .024(3)  -.003(3)  -.005(3)  -.001(3)
  C38  .036(4)  .032(4)  .033(4)  .004(3)  .000(3)  -.002(3)
  C39  .052(4)  .023(4)  .034(4)  .000(3)  .009(3)  .001(3)
  C45  .052(4)  .032(5)  .036(4)  .003(4)  -.009(3)  .011(4)
  C34  .040(4)  .080(8)  .060(6)  .012(5)  -.022(4)  -.016(5)
  C32  .034(4)  .035(5)  .033(4)  .005(3)  -.004(3)  -.005(3)
  C33  .048(4)  .046(5)  .048(5)  .003(4)  -.006(4)  -.012(4)
  C25  .029(3)  .040(5)  .028(4)  -.001(3)  -.003(3)  -.006(3)
  C28  .042(5)  .070(7)  .074(6)  .010(5)  .018(4)  -.018(6)
  C30  .049(4)  .048(5)  .049(5)  .002(4)  .008(4)  .003(4)
  C47  .088(6)  .047(6)  .048(5)  -.002(5)  .012(5)  .016(5)
  C23  .058(5)  .086(8)  .044(5)  -.019(5)  .009(4)  -.014(5)
  C19  .065(5)  .048(6)  .058(6)  -.002(5)  -.021(4)  -.005(5)
  C44  .056(5)  .060(6)  .040(5)  .011(5)  .006(4)  -.003(4)
  C49  .086(6)  .035(6)  .062(6)  .002(5)  -.008(5)  .002(4)
  C37  .055(5)  .041(5)  .041(4)  -.004(4)  .011(4)  -.001(4)
  C41  .066(5)  .053(6)  .031(4)  -.010(4)  -.003(4)  -.011(4)
  C36  .050(5)  .070(7)  .060(6)  -.025(5)  .015(4)  -.018(5)
  C40  .058(5)  .046(6)  .045(5)  .006(4)  .003(4)  -.006(4)
  C29  .066(5)  .078(7)  .048(5)  -.002(5)  .027(4)  -.001(5)
  C48  .073(6)  .068(8)  .068(6)  -.020(5)  .019(5)  .017(6)
  C22  .073(6)  .126(11)  .051(6)  -.019(7)  .011(5)  -.042(7)
  C27  .053(5)  .034(5)  .071(6)  .009(4)  .004(5)  -.004(5)
  C35  .033(4)  .090(8)  .073(6)  -.018(5)  -.001(4)  -.027(6)
  C43  .078(6)  .058(6)  .042(5)  .020(5)  .020(5)  -.008(5)
  C26  .045(4)  .044(5)  .045(5)  .001(4)  .003(4)  -.005(4)
  C50  .072(6)  .038(5)  .047(5)  .000(4)  .004(4)  .008(4)
  C46  .068(5)  .041(5)  .031(4)  -.002(4)  -.001(4)  .004(4)
  C20  .093(7)  .041(6)  .106(9)  .009(5)  -.043(7)  -.022(6)
  C21  .084(7)  .097(10)  .097(9)  .019(7)  -.026(7)  -.065(8)
  C42  .102(7)  .045(6)  .036(5)  .006(5)  .012(5)  -.014(4)
  C18  .027(3)  .043(5)  .044(5)  .004(3)  -.002(3)  -.011(4)
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 C3 . 1.870(10) yes
  Ru1 C4 . 1.890(8) yes
  Ru1 C2 . 2.054(7) yes
  Ru1 C31 . 2.215(7) yes
  Ru1 C17 . 2.260(6) yes
  Ru1 C24 . 2.313(7) yes
  Ru1 C38 . 2.317(7) yes
  Ru1 Ru2 . 2.736(3) yes
  Ru2 C1 . 1.869(9) yes
  Ru2 C5 . 2.015(9) no
  Ru2 N2 . 2.046(6) yes
  Ru2 C12 . 2.077(7) yes
  Ru2 C17 . 2.103(6) yes
  Ru2 C2 . 2.129(8) yes
  O2 C2 . 1.171(8) yes
  O3 C3 . 1.150(9) yes
  O4 C4 . 1.140(9) yes
  O1 C1 . 1.130(9) yes
  N2 C10 . 1.297(8) yes
  N2 C38 . 1.456(8) yes
  N1 C5 . 1.125(10) yes
  N1 C6 . 1.466(11) yes
  C6 C9 . 1.467(15) ?
  C6 C8 . 1.473(17) ?
  C6 C7 . 1.559(18) ?
  C7 H7A .  .9600 ?
  C7 H7B .  .9600 ?
  C7 H7C .  .9600 ?
  C8 H8A .  .9600 ?
  C8 H8B .  .9600 ?
  C8 H8C .  .9600 ?
  C9 H9A .  .9600 ?
  C9 H9B .  .9600 ?
  C9 H9C .  .9600 ?
  C10 C11 . 1.464(10) ?
  C10 C45 . 1.501(10) ?
  C11 C12 . 1.396(10) ?
  C11 C16 . 1.400(10) ?
  C12 C13 . 1.402(10) ?
  C13 C14 . 1.389(13) ?
  C13 H13 .  .93(7) ?
  C14 C15 . 1.352(14) ?
  C14 H14 . 1.01(7) ?
  C15 C16 . 1.383(11) ?
  C15 H15 .  .9300 ?
  C16 H16 .  .9300 ?
  C17 C24 . 1.431(8) yes
  C17 C18 . 1.500(9) ?
  C24 C31 . 1.454(9) yes
  C24 C25 . 1.488(9) ?
  C31 C38 . 1.426(9) yes
  C31 C32 . 1.498(8) ?
  C38 C39 . 1.492(9) ?
  C39 C40 . 1.353(10) ?
  C39 C44 . 1.422(10) ?
  C45 C50 . 1.359(11) ?
  C45 C46 . 1.387(10) ?
  C34 C35 . 1.334(12) ?
  C34 C33 . 1.391(10) ?
  C34 H34 .  .99(7) ?
  C32 C37 . 1.382(9) ?
  C32 C33 . 1.386(10) ?
  C33 H33 .  .9300 ?
  C25 C26 . 1.377(10) ?
  C25 C30 . 1.389(9) ?
  C28 C27 . 1.335(12) ?
  C28 C29 . 1.379(12) ?
  C28 H28 .  .95(7) ?
  C30 C29 . 1.372(10) ?
  C30 H30 .  .9300 ?
  C47 C48 . 1.369(12) ?
  C47 C46 . 1.370(11) ?
  C47 H47 . 1.09(6) ?
  C23 C22 . 1.377(12) ?
  C23 C18 . 1.377(10) ?
  C23 H23 .  .9300 ?
  C19 C18 . 1.361(10) ?
  C19 C20 . 1.370(12) ?
  C19 H19 .  .9300 ?
  C44 C43 . 1.392(12) ?
  C44 H44 .  .74(7) ?
  C49 C48 . 1.353(13) ?
  C49 C50 . 1.375(12) ?
  C49 H49 .  .90(7) ?
  C37 C36 . 1.395(10) ?
  C37 H37 .  .9300 ?
  C41 C42 . 1.365(11) ?
  C41 C40 . 1.369(11) ?
  C41 H41 .  .9300 ?
  C36 C35 . 1.377(12) ?
  C36 H36 .  .9300 ?
  C40 H40 .  .77(7) ?
  C29 H29 .  .9300 ?
  C48 H48 .  .96(7) ?
  C22 C21 . 1.343(15) ?
  C22 H22 .  .9300 ?
  C27 C26 . 1.407(10) ?
  C27 H27 .  .92(7) ?
  C35 H35 .  .9300 ?
  C43 C42 . 1.372(12) ?
  C43 H43 .  .90(7) ?
  C26 H26 .  .95(7) ?
  C50 H50 .  .91(7) ?
  C46 H46 . 1.02(7) ?
  C20 C21 . 1.360(14) ?
  C20 H20 .  .9300 ?
  C21 H21 .  .9300 ?
  C42 H42 .  .89(7) ?