#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2011353.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_2011353
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2000
_journal_volume  56
_journal_page_first  e392
_journal_page_last  e393
_publ_section_title
;
cis,cis,cis-(Acetato-O,O')bis[1,2-bis(diphenylphosphino)ethane-P,P']-
ruthenium(II) hexafluorophosphate dimethanol solvate
;
loop_
_publ_author_name
  'Lucas, Nigel T.'
  'Powell, Clem E.'
  'Humphrey, Mark G.'
_chemical_formula_moiety  'C54 H51 O2 P4 Ru+, P F6-, 2(C H4 O)'
_chemical_formula_sum  'C56 H59 F6 O4 P5 Ru '
_chemical_formula_iupac  '[Ru (C2 H3 O2) (C26 H24 P2)2] P1 F6, 2C1 H4 O'
_chemical_formula_weight  1166.01
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'C 2/c'
loop_
_symmetry_equiv_pos_as_xyz
  ' +x, +y, +z '
  ' -x, +y, 1/2-z '
  ' -x, -y, -z '
  ' +x, -y, 1/2+z '
  ' 1/2+x, 1/2+y, +z'
  ' 1/2-x, 1/2+y, 1/2-z '
  ' 1/2-x, 1/2-y, -z '
  ' 1/2+x, 1/2-y, 1/2+z '
_cell_length_a  13.4832(2)
_cell_length_b  19.6340(2)
_cell_length_c  20.3112(3)
_cell_angle_alpha  90
_cell_angle_beta  98.6340(8)
_cell_angle_gamma  90
_cell_volume  5316.00(10)
_cell_formula_units_Z  4
_cell_measurement_temperature  273.2
_exptl_crystal_density_diffrn  1.457
_diffrn_ambient_temperature  200.0
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_calc_attached_atom
_atom_site_refinement_flags
_atom_site_occupancy
  Ru1 1.0000  .013980(10)
  .7500  .02060(7) Uani d ? ST 1.000
  P1  .88724(5)  .00522(3)  .64840(3)  .0234(2) Uani d ? . 1.000
  P2 1.07225(5)  .09704(3)  .69230(3)  .0243(2) Uani d ? . 1.000
  P3  .7500  .2500  .5000  .0391(3) Uani d ? S 1.000
  F1  .7197(2)  .32420(10)
  .51870(10)
  .0877(8) Uani d ? . 1.000
  F2  .8302(2)  .28050(10)
  .45790(10)
  .0668(7) Uani d ? . 1.000
  F3  .8338(2)  .24780(10)
  .56330(10)
  .0833(8) Uani d ? . 1.000
  O1  .93380(10)
  -.08288(9)  .77453(8)  .0258(5) Uani d ? . 1.000
  O2 1.0276(2)  .3288(2)  .5381(2)  .0970(10)
  Uani d ? D 1.000
  C1 1.0000  -.1163(2)  .7500  .0266(9) Uani d ? ST 1.000
  C2 1.0000  -.1924(2)  .7500  .0400(10)
  Uani d ? ST 1.000
  C3 1.0052(4)  .3866(2)  .5708(2)  .092(2) Uani d ? . 1.000
  C101  .9285(2)  .06280(10)
  .58720(10)
  .0300(7) Uani d ? . 1.000
  C111  .8819(2)  -.07900(10)
  .60890(10)
  .0280(7) Uani d ? . 1.000
  C112  .9611(2)  -.10180(10)
  .57790(10)
  .0351(8) Uani d ? . 1.000
  C113  .9610(2)  -.1664(2)  .55110(10)
  .0426(9) Uani d ? . 1.000
  C114  .8818(3)  -.2095(2)  .5544(2)  .0490(10)
  Uani d ? . 1.000
  C115  .8028(3)  -.1882(2)  .5843(2)  .0520(10)
  Uani d ? . 1.000
  C116  .8027(2)  -.1234(2)  .61210(10)
  .0380(8) Uani d ? . 1.000
  C121  .7557(2)  .02330(10)
  .65150(10)
  .0255(7) Uani d ? . 1.000
  C122  .7142(2)  -.00490(10)
  .70450(10)
  .0300(7) Uani d ? . 1.000
  C123  .6163(2)  .0082(2)  .71220(10)
  .0376(8) Uani d ? . 1.000
  C124  .5578(2)  .0502(2)  .6672(2)  .0428(9) Uani d ? . 1.000
  C125  .5970(2)  .0778(2)  .6145(2)  .0407(8) Uani d ? . 1.000
  C126  .6958(2)  .06440(10)
  .60580(10)
  .0325(7) Uani d ? . 1.000
  C201  .9756(2)  .12540(10)
  .62360(10)
  .0283(7) Uani d ? . 1.000
  C211 1.1267(2)  .17800(10)
  .72510(10)
  .0302(7) Uani d ? . 1.000
  C212 1.0854(2)  .2405(2)  .7061(2)  .0418(9) Uani d ? . 1.000
  C213 1.1319(3)  .3003(2)  .7311(2)  .0550(10)
  Uani d ? . 1.000
  C214 1.2195(3)  .2979(2)  .7754(2)  .0560(10)
  Uani d ? . 1.000
  C215 1.2616(3)  .2364(2)  .7944(2)  .0500(10)
  Uani d ? . 1.000
  C216 1.2166(2)  .1766(2)  .76890(10)
  .0404(8) Uani d ? . 1.000
  C221 1.1696(2)  .06870(10)
  .64340(10)
  .0269(7) Uani d ? . 1.000
  C222 1.2232(2)  .11630(10)
  .6122(2)  .0396(9) Uani d ? . 1.000
  C223 1.2896(2)  .0957(2)  .5704(2)  .0460(9) Uani d ? . 1.000
  C224 1.3044(2)  .0278(2)  .5597(2)  .0423(9) Uani d ? . 1.000
  C225 1.2525(2)  -.0201(2)  .59060(10)
  .0383(9) Uani d ? . 1.000
  C226 1.1855(2)  .00030(10)
  .63210(10)
  .0304(7) Uani d ? . 1.000
  H1c 1.0588  -.2085  .7345  .048 Uiso d ? .  .500
  H1a  .9988  -.2085  .7940  .048 Uiso d ? .  .500
  H1b  .9424  -.2085  .7215  .048 Uiso d ? .  .500
  H3c 1.0573  .3954  .6068  .111 Uiso c ? . 1.000
  H3a  .9437  .3804  .5875  .111 Uiso c ? . 1.000
  H3b  .9992  .4240  .5408  .111 Uiso c ? . 1.000
  H4  .9615  .3135  .5177  .043 Uiso c ? D 1.000
  H101a  .8727  .0761  .5556  .036 Uiso c ? . 1.000
  H101b  .9766  .0406  .5650  .036 Uiso c ? . 1.000
  H112 1.0163  -.0723  .5752  .042 Uiso c ? . 1.000
  H113 1.0159  -.1811  .5303  .051 Uiso c ? . 1.000
  H114  .8817  -.2540  .5359  .059 Uiso c ? . 1.000
  H115  .7476  -.2178  .5862  .062 Uiso c ? . 1.000
  H116  .7480  -.1095  .6334  .046 Uiso c ? . 1.000
  H122  .7542  -.0336  .7355  .036 Uiso c ? . 1.000
  H123  .5889  -.0114  .7483  .045 Uiso c ? . 1.000
  H124  .4906  .0600  .6728  .051 Uiso c ? . 1.000
  H125  .5563  .1063  .5837  .049 Uiso c ? . 1.000
  H126  .7221  .0832  .5689  .039 Uiso c ? . 1.000
  H201b 1.0056  .1530  .5936  .034 Uiso c ? . 1.000
  H210a  .9255  .1508  .6410  .034 Uiso c ? . 1.000
  H212 1.0246  .2427  .6757  .050 Uiso c ? . 1.000
  H213 1.1029  .3431  .7175  .066 Uiso c ? . 1.000
  H214 1.2506  .3389  .7927  .067 Uiso c ? . 1.000
  H215 1.3220  .2346  .8252  .060 Uiso c ? . 1.000
  H216 1.2475  .1341  .7816  .049 Uiso c ? . 1.000
  H222 1.2141  .1635  .6197  .048 Uiso c ? . 1.000
  H223 1.3251  .1288  .5491  .055 Uiso c ? . 1.000
  H224 1.3502  .0139  .5310  .051 Uiso c ? . 1.000
  H225 1.2628  -.0672  .5834  .046 Uiso c ? . 1.000
  H226 1.1499  -.0331  .6531  .037 Uiso c ? . 1.000
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  .02050(10)
  .01890(10)
  .0230(2)  .0000  .00520(10)
  .0000
  P1  .0220(3)  .0253(4)  .0233(4)  -.0005(3)  .0042(3)  -.0004(3)
  P2  .0251(4)  .0213(4)  .0272(4)  -.0016(3)  .0064(3)  .0017(3)
  P3  .0446(7)  .0299(6)  .0424(7)  .0075(5)  .0047(5)  .0069(5)
  F1  .108(2)  .0360(10)
  .125(2)  .0140(10)
  .041(2)  -.0110(10)
  F2  .0680(10)
  .0730(10)
  .0640(10)
  -.0060(10)
  .0240(10)
  .0160(10)
  F3  .0700(10)
  .118(2)  .0550(10)
  .0010(10)
  -.0140(10)
  .0190(10)
  O1  .0260(10)
  .0215(9)  .0310(10)
  -.0001(7)  .0080(8)  .0012(8)
  O2  .070(2)  .091(2)  .130(3)  .005(2)  .018(2)  -.041(2)
  C1  .026(2)  .025(2)  .028(2)  .0000  .003(2)  .0000
  C2  .042(2)  .024(2)  .059(3)  .0000  .020(2)  .0000
  C3  .099(4)  .088(3)  .083(3)  .020(3)  -.008(3)  -.026(2)
  C101  .0270(10)
  .036(2)  .0270(10)
  .0010(10)
  .0040(10)
  .0050(10)
  C111  .0310(10)
  .0280(10)
  .0240(10)
  .0000(10)
  .0000(10)
  -.0030(10)
  C112  .033(2)  .038(2)  .035(2)  -.0010(10)
  .0060(10)
  -.0080(10)
  C113  .049(2)  .043(2)  .037(2)  .0100(10)
  .0090(10)
  -.0100(10)
  C114  .066(2)  .032(2)  .048(2)  .0010(10)
  .009(2)  -.0130(10)
  C115  .059(2)  .033(2)  .064(2)  -.014(2)  .014(2)  -.011(2)
  C116  .040(2)  .032(2)  .044(2)  -.0050(10)
  .0130(10)
  -.0070(10)
  C121  .0230(10)
  .0260(10)
  .0270(10)
  -.0020(10)
  .0030(10)
  -.0050(10)
  C122  .0280(10)
  .033(2)  .0290(10)
  .0010(10)
  .0050(10)
  .0000(10)
  C123  .0310(10)
  .045(2)  .039(2)  -.0010(10)
  .0120(10)
  .0020(10)
  C124  .025(2)  .055(2)  .050(2)  .0050(10)
  .0090(10)
  -.0010(10)
  C125  .0310(10)
  .047(2)  .043(2)  .0090(10)
  .0000(10)
  .0060(10)
  C126  .0300(10)
  .035(2)  .033(2)  .0020(10)
  .0030(10)
  .0020(10)
  C201  .0290(10)
  .0280(10)
  .0290(10)
  .0010(10)
  .0080(10)
  .0080(10)
  C211  .0370(10)
  .0250(10)
  .0310(10)
  -.0070(10)
  .0130(10)
  .0000(10)
  C212  .040(2)  .0280(10)
  .058(2)  -.0010(10)
  .009(2)  .0000(10)
  C213  .064(2)  .022(2)  .081(3)  -.0060(10)
  .019(2)  -.004(2)
  C214  .076(2)  .039(2)  .055(2)  -.028(2)  .017(2)  -.011(2)
  C215  .062(2)  .048(2)  .039(2)  -.028(2)  .000(2)  .0030(10)
  C216  .048(2)  .035(2)  .037(2)  -.0120(10)
  .0030(10)
  .0090(10)
  C221  .0250(10)
  .0300(10)
  .0250(10)
  .0000(10)
  .0030(10)
  .0030(10)
  C222  .043(2)  .030(2)  .050(2)  -.0010(10)
  .0210(10)
  .0070(10)
  C223  .048(2)  .046(2)  .051(2)  -.006(2)  .027(2)  .007(2)
  C224  .039(2)  .052(2)  .041(2)  .0000(10)
  .0220(10)
  -.0040(10)
  C225  .038(2)  .038(2)  .041(2)  .0010(10)
  .0140(10)
  -.0080(10)
  C226  .030(2)  .0310(10)
  .0310(10)
  -.0050(10)
  .0070(10)
  -.0010(10)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  Ru1 P1 . . 2.3787(6) no
  Ru1 P1 . 2_756 2.3787(6) no
  Ru1 P2 . . 2.3075(7) no
  Ru1 P2 . 2_756 2.3075(7) no
  Ru1 O1 . . 2.190(2) no
  Ru1 O1 . 2_756 2.190(2) no
  P1 C101 . . 1.828(3) no
  P1 C111 . . 1.835(3) no
  P1 C121 . . 1.819(2) no
  P2 C201 . . 1.847(2) no
  P2 C211 . . 1.833(3) no
  P2 C221 . . 1.847(3) no
  P3 F1 . . 1.574(2) no
  P3 F1 . 7_656 1.574(2) no
  P3 F2 . . 1.592(2) no
  P3 F2 . 7_656 1.592(2) no
  P3 F3 . . 1.579(2) no
  P3 F3 . 7_656 1.579(2) no
  O1 C1 . . 1.268(2) no
  O2 C3 . . 1.371(5) no
  O2 H4 . .  .97 no
  C1 C2 . . 1.495(5) no
  C2 H1c . .  .95 no
  C2 H1c . 2_756  .95 no
  C2 H1a . .  .95 no
  C2 H1a . 2_756  .95 no
  C2 H1b . .  .95 no
  C2 H1b . 2_756  .95 no
  C3 H3c . .  .95 no
  C3 H3a . .  .95 no
  C3 H3b . .  .95 no
  C101 C201 . . 1.522(4) no
  C101 H101a . .  .95 no
  C101 H101b . .  .95 no
  C111 C112 . . 1.393(4) no
  C111 C116 . . 1.387(4) no
  C112 C113 . . 1.380(4) no
  C112 H112 . .  .95 no
  C113 C114 . . 1.373(4) no
  C113 H113 . .  .95 no
  C114 C115 . . 1.369(4) no
  C114 H114 . .  .95 no
  C115 C116 . . 1.391(4) no
  C115 H115 . .  .95 no
  C116 H116 . .  .95 no
  C121 C122 . . 1.398(4) no
  C121 C126 . . 1.394(4) no
  C122 C123 . . 1.378(4) no
  C122 H122 . .  .95 no
  C123 C124 . . 1.387(4) no
  C123 H123 . .  .95 no
  C124 C125 . . 1.373(4) no
  C124 H124 . .  .95 no
  C125 C126 . . 1.396(4) no
  C125 H125 . .  .95 no
  C126 H126 . .  .95 no
  C201 H201b . .  .95 no
  C201 H210a . .  .95 no
  C211 C212 . . 1.378(4) no
  C211 C216 . . 1.393(4) no
  C212 C213 . . 1.391(4) no
  C212 H212 . .  .95 no
  C213 C214 . . 1.373(5) no
  C213 H213 . .  .95 no
  C214 C215 . . 1.366(5) no
  C214 H214 . .  .95 no
  C215 C216 . . 1.385(4) no
  C215 H215 . .  .95 no
  C216 H216 . .  .95 no
  C221 C222 . . 1.390(4) no
  C221 C226 . . 1.385(4) no
  C222 C223 . . 1.384(4) no
  C222 H222 . .  .95 no
  C223 C224 . . 1.370(4) no
  C223 H223 . .  .95 no
  C224 C225 . . 1.379(4) no
  C224 H224 . .  .95 no
  C225 C226 . . 1.385(4) no
  C225 H225 . .  .95 no
  C226 H226 . .  .95 no