#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2008953.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_2008953
_journal_name_full  'Acta Crystallographica'
_journal_year  1999
_journal_volume  C55
_publ_section_title
;
Bis(2,2'-bipyridine-N,N')(pyridine-2-carboxylate-N,O)ruthenium(II)
hexafluorophosphate at 173 K
;
loop_
_publ_author_name
  'Lashgari, Kianosh'
  'Norrestam, Rolf'
  '\%Akermark, Bj\"orn'
_chemical_name_common
;
[bis(2,2'-bipyridine)(pyridine-2-carboxylato)ruthenium(II)]
 hexafluorophosphate
;
_chemical_formula_moiety  'C26 H20 N5 O2 Ru1 1+, P1 F6 1-'
_chemical_formula_sum  'C26 H20 F6 N5 O2 P1 Ru1'
_chemical_formula_iupac  '[Ru (C6 H4 O2) (C10 H8 N2)2] P1 F6'
_chemical_formula_weight  680.51
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 21/n'
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  14.373(7)
_cell_length_b  11.078(7)
_cell_length_c  16.788(8)
_cell_angle_alpha  90.00
_cell_angle_beta  107.67(5)
_cell_angle_gamma  90.00
_cell_volume  2547(2)
_cell_formula_units_Z  4
_cell_measurement_temperature  173(2)
_exptl_crystal_density_diffrn  1.775
_diffrn_ambient_temperature  173(2)
;
 STOE 4-circle diffractometer
;
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 0.267007(14) 0.008616(18) 0.115398(12) 0.01662(7) Uani d . 1 . . Ru
  P1 0.73637(7) 0.01010(10) 0.37607(6) 0.0395(2) Uani d . 1 . . P
  F1 0.7340(2) 0.1195(3) 0.4370(2) 0.0771(9) Uani d . 1 . . F
  F2 0.7405(3) -0.0990(4) 0.3174(2) 0.0954(12) Uani d . 1 . . F
  F3 0.6233(2) 0.0212(4) 0.3374(3) 0.1090(14) Uani d . 1 . . F
  F4 0.8498(2) 0.0071(4) 0.4139(4) 0.143(2) Uani d . 1 . . F
  F5 0.7200(5) -0.0817(3) 0.4407(2) 0.136(2) Uani d . 1 . . F
  F6 0.7506(4) 0.1045(5) 0.3111(3) 0.1353(18) Uani d . 1 . . F
  N1 0.32232(16) -0.0081(2) 0.24354(14) 0.0187(4) Uani d . 1 . . N
  C2 0.26556(19) 0.0437(3) 0.28571(16) 0.0203(5) Uani d . 1 . . C
  C3 0.2882(2) 0.0362(3) 0.37159(18) 0.0260(6) Uani d . 1 . . C
  H3 0.2462 0.0708 0.3994 0.034 Uiso calc R 1 . . H
  C4 0.3732(2) -0.0227(3) 0.41690(18) 0.0292(6) Uani d . 1 . . C
  H4 0.3905 -0.0287 0.4760 0.038 Uiso calc R 1 . . H
  C5 0.4321(2) -0.0723(3) 0.37385(19) 0.0277(6) Uani d . 1 . . C
  H5 0.4915 -0.1111 0.4035 0.036 Uiso calc R 1 . . H
  C6 0.40443(19) -0.0653(3) 0.28792(18) 0.0234(5) Uani d . 1 . . C
  H6 0.4445 -0.1021 0.2590 0.030 Uiso calc R 1 . . H
  C7 0.1783(2) 0.1139(3) 0.23238(17) 0.0236(5) Uani d . 1 . . C
  O8 0.17192(14) 0.12113(18) 0.15484(12) 0.0226(4) Uani d . 1 . . O
  O9 0.12222(16) 0.1603(2) 0.26584(14) 0.0344(5) Uani d . 1 . . O
  N21 0.19650(16) 0.0171(2) -0.01061(14) 0.0196(4) Uani d . 1 . . N
  C22 0.12022(19) -0.0605(3) -0.03955(16) 0.0205(5) Uani d . 1 . . C
  C23 0.0735(2) -0.0755(3) -0.12451(18) 0.0282(6) Uani d . 1 . . C
  H23 0.0207 -0.1305 -0.1433 0.037 Uiso calc R 1 . . H
  C24 0.1051(2) -0.0095(3) -0.18126(19) 0.0327(7) Uani d . 1 . . C
  H24 0.0757 -0.0207 -0.2396 0.043 Uiso calc R 1 . . H
  C25 0.1799(2) 0.0731(3) -0.15205(19) 0.0312(6) Uani d . 1 . . C
  H25 0.2009 0.1219 -0.1899 0.041 Uiso calc R 1 . . H
  C26 0.2238(2) 0.0834(3) -0.06682(18) 0.0248(6) Uani d . 1 . . C
  H26 0.2755 0.1397 -0.0471 0.032 Uiso calc R 1 . . H
  N21' 0.15930(15) -0.1203(2) 0.10309(14) 0.0189(4) Uani d . 1 . . N
  C22' 0.09308(19) -0.1269(2) 0.02599(16) 0.0201(5) Uani d . 1 . . C
  C23' 0.00545(19) -0.1887(3) 0.01160(17) 0.0233(5) Uani d . 1 . . C
  H23' -0.0401 -0.1909 -0.0429 0.030 Uiso calc R 1 . . H
  C24' -0.0150(2) -0.2471(3) 0.07756(19) 0.0251(6) Uani d . 1 . . C
  H24' -0.0748 -0.2891 0.0691 0.033 Uiso calc R 1 . . H
  C25' 0.0533(2) -0.2428(3) 0.15545(18) 0.0239(5) Uani d . 1 . . C
  H25' 0.0417 -0.2832 0.2014 0.031 Uiso calc R 1 . . H
  C26' 0.1391(2) -0.1790(2) 0.16612(17) 0.0213(5) Uani d . 1 . . C
  H26' 0.1857 -0.1765 0.2202 0.028 Uiso calc R 1 . . H
  N31 0.37594(17) -0.0892(2) 0.09280(14) 0.0210(4) Uani d . 1 . . N
  C32 0.4635(2) -0.0308(3) 0.11060(18) 0.0255(6) Uani d . 1 . . C
  C33 0.5479(2) -0.0925(3) 0.1127(2) 0.0386(8) Uani d . 1 . . C
  H33 0.6089 -0.0517 0.1279 0.050 Uiso calc R 1 . . H
  C34 0.5430(3) -0.2137(4) 0.0926(3) 0.0468(10) Uani d . 1 . . C
  H34 0.6006 -0.2574 0.0949 0.061 Uiso calc R 1 . . H
  C35 0.4533(3) -0.2709(3) 0.0692(2) 0.0414(8) Uani d . 1 . . C
  H35 0.4480 -0.3533 0.0526 0.054 Uiso calc R 1 . . H
  C36 0.3714(2) -0.2063(3) 0.0704(2) 0.0299(6) Uani d . 1 . . C
  H36 0.3099 -0.2458 0.0548 0.039 Uiso calc R 1 . . H
  N31' 0.36773(16) 0.1400(2) 0.11984(14) 0.0214(5) Uani d . 1 . . N
  C32' 0.4585(2) 0.0999(3) 0.12403(17) 0.0246(6) Uani d . 1 . . C
  C33' 0.5356(2) 0.1801(3) 0.1351(2) 0.0365(8) Uani d . 1 . . C
  H33' 0.5993 0.1510 0.1402 0.047 Uiso calc R 1 . . H
  C34' 0.5192(3) 0.3020(3) 0.1388(2) 0.0408(8) Uani d . 1 . . C
  H34' 0.5717 0.3575 0.1469 0.053 Uiso calc R 1 . . H
  C35' 0.4262(3) 0.3432(3) 0.1307(2) 0.0372(7) Uani d . 1 . . C
  H35' 0.4133 0.4272 0.1311 0.048 Uiso calc R 1 . . H
  C36' 0.3522(2) 0.2600(3) 0.12194(18) 0.0271(6) Uani d . 1 . . C
  H36' 0.2884 0.2881 0.1173 0.035 Uiso calc R 1 . . H
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 0.01214(10) 0.02258(11) 0.01474(10) -0.00218(8) 0.00347(6) 0.00043(8)
  P1 0.0287(4) 0.0583(6) 0.0336(5) 0.0063(4) 0.0126(3) -0.0043(4)
  F1 0.0694(19) 0.0647(18) 0.102(2) 0.0189(15) 0.0327(17) -0.0263(17)
  F2 0.091(2) 0.123(3) 0.092(2) -0.033(2) 0.058(2) -0.066(2)
  F3 0.0351(16) 0.122(3) 0.158(4) -0.0047(17) 0.013(2) -0.011(3)
  F4 0.0424(17) 0.126(3) 0.222(5) 0.0338(19) -0.016(2) -0.100(3)
  F5 0.297(7) 0.070(2) 0.071(2) 0.036(3) 0.100(3) 0.0197(18)
  F6 0.171(4) 0.152(4) 0.107(3) -0.046(4) 0.077(3) 0.022(3)
  N1 0.0147(9) 0.0227(11) 0.0175(10) -0.0039(8) 0.0028(7) 0.0000(8)
  C2 0.0174(12) 0.0249(12) 0.0182(12) -0.0031(9) 0.0047(9) -0.0024(9)
  C3 0.0286(14) 0.0289(14) 0.0215(14) -0.0027(11) 0.0090(11) -0.0020(10)
  C4 0.0338(16) 0.0341(16) 0.0170(13) -0.0037(12) 0.0038(11) 0.0031(11)
  C5 0.0241(14) 0.0300(15) 0.0245(14) -0.0002(11) 0.0007(11) 0.0072(11)
  C6 0.0176(12) 0.0268(14) 0.0240(14) -0.0007(10) 0.0034(10) 0.0013(10)
  C7 0.0192(13) 0.0291(14) 0.0215(13) -0.0003(10) 0.0049(10) -0.0032(10)
  O8 0.0181(9) 0.0278(10) 0.0212(10) 0.0035(7) 0.0051(7) 0.0003(7)
  O9 0.0253(11) 0.0489(14) 0.0292(12) 0.0078(10) 0.0086(9) -0.0081(10)
  N21 0.0154(10) 0.0266(11) 0.0171(10) -0.0003(8) 0.0052(7) 0.0012(8)
  C22 0.0163(12) 0.0271(13) 0.0170(12) -0.0008(10) 0.0034(9) -0.0016(10)
  C23 0.0236(14) 0.0369(16) 0.0214(14) -0.0015(11) 0.0025(10) -0.0043(11)
  C24 0.0304(15) 0.0485(19) 0.0174(13) -0.0009(14) 0.0045(10) -0.0004(12)
  C25 0.0268(15) 0.0459(18) 0.0231(15) 0.0015(13) 0.0110(11) 0.0066(12)
  C26 0.0177(12) 0.0360(15) 0.0223(14) -0.0008(10) 0.0085(10) 0.0035(11)
  N21' 0.0147(10) 0.0231(11) 0.0181(11) -0.0021(8) 0.0038(8) -0.0004(8)
  C22' 0.0161(12) 0.0243(12) 0.0182(12) -0.0002(9) 0.0026(9) -0.0005(9)
  C23' 0.0178(12) 0.0253(13) 0.0241(15) -0.0027(10) 0.0022(10) -0.0033(10)
  C24' 0.0181(13) 0.0245(13) 0.0330(15) -0.0033(10) 0.0079(11) -0.0026(11)
  C25' 0.0246(14) 0.0231(13) 0.0262(14) -0.0034(10) 0.0109(11) 0.0013(10)
  C26' 0.0207(13) 0.0240(13) 0.0185(12) -0.0024(10) 0.0052(9) 0.0008(9)
  N31 0.0191(11) 0.0278(12) 0.0179(11) 0.0009(8) 0.0081(8) 0.0027(8)
  C32 0.0196(13) 0.0380(16) 0.0208(13) 0.0005(11) 0.0089(10) 0.0016(11)
  C33 0.0222(15) 0.051(2) 0.046(2) 0.0036(14) 0.0162(14) 0.0048(16)
  C34 0.038(2) 0.050(2) 0.063(3) 0.0160(16) 0.0315(18) 0.0105(19)
  C35 0.053(2) 0.0317(17) 0.053(2) 0.0096(15) 0.0356(19) 0.0059(15)
  C36 0.0340(16) 0.0296(15) 0.0312(16) -0.0016(12) 0.0175(13) 0.0005(12)
  N31' 0.0169(10) 0.0288(12) 0.0177(11) -0.0068(8) 0.0040(8) 0.0009(8)
  C32' 0.0179(13) 0.0369(15) 0.0197(13) -0.0055(11) 0.0066(10) -0.0005(11)
  C33' 0.0243(15) 0.053(2) 0.0356(18) -0.0155(14) 0.0136(13) -0.0074(15)
  C34' 0.0397(19) 0.046(2) 0.0400(19) -0.0254(15) 0.0170(15) -0.0081(15)
  C35' 0.046(2) 0.0303(16) 0.0368(18) -0.0144(14) 0.0143(15) -0.0006(13)
  C36' 0.0281(15) 0.0277(14) 0.0237(14) -0.0032(11) 0.0054(11) 0.0012(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
  Ru1 N1 . 2.063(2) yes
  Ru1 O8 . 2.100(2) yes
  Ru1 N21 . 2.052(3) yes
  Ru1 N21' . 2.070(2) yes
  Ru1 N31 . 2.033(2) yes
  Ru1 N31' . 2.038(2) yes
  P1 F5 . 1.556(4) no
  P1 F3 . 1.561(3) no
  P1 F4 . 1.561(4) no
  P1 F6 . 1.568(4) no
  P1 F2 . 1.572(3) no
  P1 F1 . 1.593(3) no
  N1 C6 . 1.348(3) no
  N1 C2 . 1.359(3) no
  C2 C3 . 1.381(4) no
  C2 C7 . 1.516(4) no
  C3 C4 . 1.390(4) no
  C4 C5 . 1.382(5) no
  C5 C6 . 1.377(4) no
  C7 O9 . 1.226(3) no
  C7 O8 . 1.279(3) no
  N21 C26 . 1.344(4) no
  N21 C22 . 1.361(3) no
  C22 C23 . 1.390(4) no
  C22 C22' . 1.472(4) no
  C23 C24 . 1.382(4) no
  C24 C25 . 1.384(5) no
  C25 C26 . 1.382(4) no
  N21' C26' . 1.346(3) no
  N21' C22' . 1.356(3) no
  C22' C23' . 1.388(4) no
  C23' C24' . 1.389(4) no
  C24' C25' . 1.377(4) no
  C25' C26' . 1.386(4) no
  N31 C36 . 1.346(4) no
  N31 C32 . 1.365(4) no
  C32 C33 . 1.384(4) no
  C32 C32' . 1.471(4) no
  C33 C34 . 1.381(6) no
  C34 C35 . 1.382(6) no
  C35 C36 . 1.383(5) no
  N31' C36' . 1.350(4) no
  N31' C32' . 1.359(4) no
  C32' C33' . 1.389(4) no
  C33' C34' . 1.375(5) no
  C34' C35' . 1.380(5) no
  C35' C36' . 1.380(4) no