#------------------------------------------------------------------------------
#$Date: 2009-11-16 01:43:51 +0000 (Mon, 16 Nov 2009) $
#$Revision: 853 $
#$URL: svn://www.crystallography.net/cod/cif/2/2011246.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_2011246
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2000
_journal_volume  56
_journal_page_first  e323
_journal_page_last  e324
_publ_section_title
;
Aquabis(benzonitrile)(o-benzoquinone diimine)(triphenylphosphine)ruthenium(II)
bis(tetrafluoroborate) hydrate
;
_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
  'Venegas-Yazigi, Diego '
  'Lever, A. B. P.'
  'Lough, Alan J.'
  "Vega, Andr\'es"
  "Paredes-Garc\'ia, Ver\'onica "
  'Costamagna, Juan'
  "Latorre, Ram\'on "
_chemical_formula_moiety  'C38 H33 N4 O P Ru 2+, B2 F8 2-, H2 O'
_chemical_formula_sum  'C38 H35 B2 F8 N4 O2 P Ru'
_chemical_formula_iupac
  '[Ru (C6 H6 N2) (C7 H5 N)2 (C18 H15 P) (H2 O1)] (B1 F4)2, H2 O1'
_chemical_formula_weight  885.36
_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  13.0428(6)
_cell_length_b  15.0530(11)
_cell_length_c  21.0245(15)
_cell_angle_alpha  90.00
_cell_angle_beta  103.050(4)
_cell_angle_gamma  90.00
_cell_volume  4021.2(5)
_cell_formula_units_Z  4
_cell_measurement_temperature  100.0(10)
_exptl_crystal_density_diffrn  1.462
_diffrn_ambient_temperature  100.0(10)
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  .70989(3)  .53202(3)  .21952(2)  .04495(17) Uani d D 1 . . Ru
  P1  .88396(10)  .54112(9)  .27156(6)  .0392(3) Uani d . 1 . . P
  O1  .5455(3)  .5201(3)  .17061(19)  .0644(11) Uani d D 1 . . O
  H1OA  .50539(9)  .534(3)  .1949(9)  .080 Uiso d D 1 . . H
  H1OB  .5316(8)  .4702(14)  .153(2)  .080 Uiso d D 1 . . H
  N1  .7265(3)  .6349(3)  .1617(2)  .0497(11) Uani d . 1 . . N
  H1A  .7470  .6267  .1251  .060 Uiso calc R 1 . . H
  N2  .6720(3)  .6366(3)  .2677(2)  .0509(11) Uani d . 1 . . N
  H2A  .6541  .6295  .3053  .061 Uiso calc R 1 . . H
  N3  .7397(3)  .4327(3)  .1604(2)  .0446(10) Uani d . 1 . . N
  N4  .6739(3)  .4441(3)  .2849(2)  .0508(12) Uani d . 1 . . N
  C1  .7059(4)  .7144(4)  .1804(3)  .0560(15) Uani d . 1 . . C
  C2  .7116(4)  .7955(5)  .1467(4)  .0700(18) Uani d . 1 . . C
  H2B  .7325  .7961  .1062  .084 Uiso calc R 1 . . H
  C3  .6861(5)  .8731(5)  .1741(4)  .082(2) Uani d . 1 . . C
  H3A  .6895  .9277  .1520  .098 Uiso calc R 1 . . H
  C4  .6546(5)  .8735(5)  .2348(4)  .078(2) Uani d . 1 . . C
  H4A  .6371  .9283  .2521  .094 Uiso calc R 1 . . H
  C5  .6492(4)  .7981(5)  .2679(4)  .0704(18) Uani d . 1 . . C
  H5A  .6286  .8001  .3085  .084 Uiso calc R 1 . . H
  C6  .6740(4)  .7151(4)  .2427(3)  .0552(15) Uani d . 1 . . C
  C7  .7559(4)  .3779(4)  .1260(3)  .0485(13) Uani d . 1 . . C
  C8  .6419(4)  .4041(5)  .3218(3)  .0615(16) Uani d . 1 . . C
  C11  .9070(4)  .6418(3)  .3198(2)  .0413(12) Uani d . 1 . . C
  C12  .8713(4)  .6469(4)  .3786(2)  .0471(13) Uani d . 1 . . C
  H12A  .8458  .5951  .3957  .056 Uiso calc R 1 . . H
  C13  .8736(4)  .7266(4)  .4107(3)  .0553(14) Uani d . 1 . . C
  H13A  .8507  .7295  .4505  .066 Uiso calc R 1 . . H
  C14  .9088(4)  .8023(4)  .3857(3)  .0563(15) Uani d . 1 . . C
  H14A  .9105  .8571  .4083  .068 Uiso calc R 1 . . H
  C15  .9418(4)  .7984(4)  .3279(3)  .0520(14) Uani d . 1 . . C
  H15A  .9653  .8509  .3104  .062 Uiso calc R 1 . . H
  C16  .9407(4)  .7195(3)  .2954(2)  .0421(12) Uani d . 1 . . C
  H16A  .9633  .7179  .2556  .050 Uiso calc R 1 . . H
  C21  .9365(4)  .4495(3)  .3271(2)  .0406(12) Uani d . 1 . . C
  C22 1.0094(4)  .4634(4)  .3848(2)  .0472(12) Uani d . 1 . . C
  H22A 1.0290  .5222  .3991  .057 Uiso calc R 1 . . H
  C23 1.0544(4)  .3911(4)  .4222(3)  .0562(15) Uani d . 1 . . C
  H23A 1.1049  .4005  .4619  .067 Uiso calc R 1 . . H
  C24 1.0256(4)  .3058(4)  .4017(3)  .0551(14) Uani d . 1 . . C
  H24A 1.0575  .2566  .4269  .066 Uiso calc R 1 . . H
  C25  .9511(4)  .2914(4)  .3447(3)  .0497(13) Uani d . 1 . . C
  H25A  .9307  .2327  .3308  .060 Uiso calc R 1 . . H
  C26  .9065(4)  .3635(4)  .3082(3)  .0459(12) Uani d . 1 . . C
  H26A  .8541  .3539  .2694  .055 Uiso calc R 1 . . H
  C31  .9820(4)  .5474(3)  .2214(2)  .0407(12) Uani d . 1 . . C
  C32 1.0887(4)  .5557(3)  .2525(3)  .0469(13) Uani d . 1 . . C
  H32A 1.1088  .5595  .2987  .056 Uiso calc R 1 . . H
  C33 1.1649(4)  .5585(4)  .2160(3)  .0510(14) Uani d . 1 . . C
  H33A 1.2367  .5662  .2373  .061 Uiso calc R 1 . . H
  C34 1.1371(4)  .5503(3)  .1491(3)  .0502(14) Uani d . 1 . . C
  H34A 1.1902  .5493  .1247  .060 Uiso calc R 1 . . H
  C35 1.0327(4)  .5433(3)  .1173(3)  .0468(13) Uani d . 1 . . C
  H35A 1.0136  .5395  .0710  .056 Uiso calc R 1 . . H
  C36  .9548(4)  .5420(3)  .1537(2)  .0414(11) Uani d . 1 . . C
  H36A  .8829  .5373  .1318  .050 Uiso calc R 1 . . H
  C41  .7805(4)  .3110(4)  .0828(3)  .0504(14) Uani d . 1 . . C
  C42  .7712(4)  .2231(4)  .0980(3)  .0543(14) Uani d . 1 . . C
  H42A  .7483  .2068  .1362  .065 Uiso calc R 1 . . H
  C43  .7958(4)  .1583(5)  .0568(3)  .0649(16) Uani d . 1 . . C
  H43A  .7875  .0973  .0660  .078 Uiso calc R 1 . . H
  C44  .8318(4)  .1823(5)  .0030(3)  .0673(18) Uani d . 1 . . C
  H44A  .8513  .1379  -.0241  .081 Uiso calc R 1 . . H
  C45  .8400(5)  .2722(5)  -.0121(3)  .0693(18) Uani d . 1 . . C
  H45A  .8630  .2882  -.0503  .083 Uiso calc R 1 . . H
  C46  .8153(4)  .3375(4)  .0275(3)  .0589(15) Uani d . 1 . . C
  H46A  .8216  .3986  .0177  .071 Uiso calc R 1 . . H
  C51  .6025(5)  .3544(6)  .3707(4)  .080(2) Uani d . 1 . . C
  C52  .5930(7)  .2670(7)  .3655(4)  .107(3) Uani d . 1 . . C
  H52A  .6101  .2371  .3294  .128 Uiso calc R 1 . . H
  C53  .5563(7)  .2170(8)  .4150(6)  .122(4) Uani d . 1 . . C
  H53A  .5487  .1543  .4129  .147 Uiso calc R 1 . . H
  C54  .5335(8)  .2655(9)  .4647(6)  .118(4) Uani d . 1 . . C
  H54A  .5105  .2334  .4978  .142 Uiso calc R 1 . . H
  C55  .5404(6)  .3542(10)  .4716(4)  .123(4) Uani d . 1 . . C
  H55A  .5224  .3834  .5076  .147 Uiso calc R 1 . . H
  C56  .5759(5)  .4026(7)  .4220(4)  .098(3) Uani d . 1 . . C
  H56A  .5815  .4655  .4238  .117 Uiso calc R 1 . . H
  F4  .3734(3)  .5802(3)  .3536(2)  .0836(11) Uani d . 1 . . F
  F3  .4417(3)  .5796(3)  .2639(2)  .0979(14) Uani d . 1 . . F
  F2  .5432(3)  .6235(3)  .3633(2)  .1060(15) Uani d . 1 . . F
  F1  .4076(4)  .7089(3)  .3077(2)  .1045(14) Uani d . 1 . . F
  B1  .4399(6)  .6225(7)  .3225(4)  .074(2) Uani d . 1 . . B
  F8  .8400(3)  .5500(3)  -.01269(19)  .0910(13) Uani d . 1 . . F
  F7  .6892(3)  .5389(3)  .02381(19)  .0911(13) Uani d . 1 . . F
  F6  .7747(3)  .6692(3)  .0296(2)  .0926(13) Uani d . 1 . . F
  F5  .6935(3)  .6140(4)  -.0691(2)  .131(2) Uani d . 1 . . F
  B2  .7484(7)  .5927(7)  -.0091(4)  .081(3) Uani d . 1 . . B
  O1W  .5098(5)  .3595(5)  .1164(3)  .087(2) Uani d P  .70 . . O
  O1W*  .5032(9)  .5185(13)  .0457(6)  .090(6) Uani d P  .30 . . O
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  .0442(3)  .0518(3)  .0388(3)  -.0020(2)  .00923(17)  -.0018(2)
  P1  .0450(7)  .0383(8)  .0341(7)  .0004(6)  .0087(5)  .0000(6)
  O1  .047(2)  .091(4)  .054(2)  -.006(2)  .0086(17)  -.013(2)
  N1  .043(2)  .063(3)  .041(2)  .002(2)  .0047(18)  .007(2)
  N2  .045(2)  .055(3)  .053(3)  .003(2)  .010(2)  -.001(2)
  N3  .044(2)  .053(3)  .037(2)  -.007(2)  .0084(19)  -.004(2)
  N4  .049(3)  .062(3)  .044(3)  -.007(2)  .015(2)  .002(2)
  C1  .035(3)  .058(4)  .071(4)  .003(3)  .004(3)  .005(3)
  C2  .047(3)  .070(5)  .090(5)  .006(3)  .007(3)  .023(4)
  C3  .049(4)  .065(5)  .126(7)  .003(3)  .007(4)  .018(5)
  C4  .056(4)  .050(5)  .126(7)  .002(3)  .015(4)  -.008(4)
  C5  .048(3)  .064(5)  .094(5)  .004(3)  .007(3)  -.013(4)
  C6  .041(3)  .060(4)  .062(4)  .000(3)  .006(3)  -.009(3)
  C7  .044(3)  .062(4)  .038(3)  -.008(3)  .007(2)  .004(3)
  C8  .052(3)  .078(5)  .048(3)  -.008(3)  -.004(3)  .003(3)
  C11  .046(3)  .039(3)  .038(3)  .002(2)  .008(2)  .000(2)
  C12  .061(3)  .038(3)  .040(3)  .002(2)  .009(2)  .000(2)
  C13  .078(4)  .046(4)  .039(3)  .007(3)  .007(3)  -.001(3)
  C14  .068(4)  .039(3)  .057(4)  .003(3)  .002(3)  -.011(3)
  C15  .050(3)  .045(4)  .059(4)  -.002(2)  .009(3)  .005(3)
  C16  .045(3)  .038(3)  .043(3)  -.002(2)  .009(2)  .002(2)
  C21  .048(3)  .039(3)  .037(3)  .002(2)  .014(2)  .003(2)
  C22  .057(3)  .038(3)  .045(3)  -.002(2)  .007(2)  .002(2)
  C23  .063(3)  .057(4)  .046(3)  -.002(3)  .007(3)  .007(3)
  C24  .066(4)  .051(4)  .050(3)  .008(3)  .016(3)  .011(3)
  C25  .071(4)  .034(3)  .052(3)  .001(3)  .029(3)  .006(3)
  C26  .055(3)  .043(3)  .043(3)  -.002(2)  .019(2)  -.003(2)
  C31  .046(3)  .039(3)  .039(3)  .005(2)  .012(2)  .000(2)
  C32  .050(3)  .043(3)  .045(3)  .006(2)  .007(2)  .001(2)
  C33  .040(3)  .051(4)  .061(4)  .008(2)  .008(2)  .006(3)
  C34  .053(3)  .044(4)  .058(4)  .000(2)  .020(3)  .006(3)
  C35  .060(3)  .040(3)  .042(3)  -.001(2)  .016(2)  .001(2)
  C36  .048(3)  .035(3)  .041(3)  .004(2)  .009(2)  .003(2)
  C41  .049(3)  .059(4)  .042(3)  -.009(3)  .008(2)  -.008(3)
  C42  .057(3)  .063(4)  .043(3)  -.001(3)  .013(2)  -.008(3)
  C43  .060(4)  .058(4)  .075(4)  .000(3)  .012(3)  .003(3)
  C44  .057(4)  .090(6)  .056(4)  .004(3)  .017(3)  -.016(4)
  C45  .079(4)  .079(5)  .056(4)  -.006(4)  .027(3)  -.013(4)
  C46  .064(4)  .066(4)  .050(3)  -.010(3)  .021(3)  -.007(3)
  C51  .070(4)  .095(6)  .065(5)  -.027(4)  -.004(3)  .022(4)
  C52  .115(6)  .103(7)  .084(6)  -.030(5)  -.016(5)  .032(5)
  C53  .109(7)  .123(9)  .117(8)  -.049(6)  -.013(6)  .023(7)
  C54  .115(7)  .118(9)  .093(8)  -.028(7)  -.035(6)  .042(7)
  C55  .074(5)  .225(14)  .067(5)  -.025(7)  .010(4)  .023(7)
  C56  .058(4)  .170(9)  .064(5)  -.013(5)  .012(3)  .019(5)
  F4  .082(2)  .080(3)  .100(3)  -.019(2)  .043(2)  -.019(2)
  F3  .065(2)  .141(4)  .096(3)  -.027(2)  .037(2)  -.052(3)
  F2  .084(3)  .156(5)  .081(3)  -.027(3)  .025(2)  -.026(3)
  F1  .120(3)  .099(4)  .106(4)  -.013(3)  .051(3)  .000(3)
  B1  .063(5)  .082(7)  .084(6)  -.020(4)  .029(4)  -.023(5)
  F8  .088(3)  .123(4)  .063(2)  -.003(2)  .019(2)  .014(2)
  F7  .089(3)  .110(4)  .074(3)  -.034(2)  .017(2)  .020(2)
  F6  .108(3)  .102(3)  .074(3)  -.028(3)  .033(2)  .000(2)
  F5  .081(3)  .235(6)  .061(3)  -.027(3)  -.015(2)  .052(3)
  B2  .075(5)  .115(8)  .048(4)  -.040(5)  .001(4)  .033(5)
  O1W  .072(4)  .102(6)  .089(5)  -.015(4)  .018(4)  -.007(4)
  O1W*  .028(6)  .208(19)  .031(7)  -.041(8)  .001(5)  -.010(9)
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 N2 . 1.993(5) ?
  Ru1 N1 . 2.010(4) ?
  Ru1 N3 . 2.037(5) ?
  Ru1 N4 . 2.038(5) ?
  Ru1 O1 . 2.165(4) ?
  Ru1 P1 . 2.2910(13) ?
  P1 C11 . 1.811(5) ?
  P1 C31 . 1.834(5) ?
  P1 C21 . 1.837(5) ?
  N1 C1 . 1.306(7) ?
  N2 C6 . 1.296(7) ?
  N3 C7 . 1.146(7) ?
  N4 C8 . 1.133(7) ?
  C1 C2 . 1.423(9) ?
  C1 C6 . 1.461(8) ?
  C2 C3 . 1.375(10) ?
  C3 C4 . 1.426(11) ?
  C4 C5 . 1.343(9) ?
  C5 C6 . 1.422(8) ?
  C7 C41 . 1.441(8) ?
  C8 C51 . 1.456(9) ?
  C11 C16 . 1.388(7) ?
  C11 C12 . 1.417(7) ?
  C12 C13 . 1.375(7) ?
  C13 C14 . 1.376(8) ?
  C14 C15 . 1.380(8) ?
  C15 C16 . 1.368(7) ?
  C21 C22 . 1.378(7) ?
  C21 C26 . 1.385(7) ?
  C22 C23 . 1.392(7) ?
  C23 C24 . 1.379(8) ?
  C24 C25 . 1.378(7) ?
  C25 C26 . 1.379(7) ?
  C31 C36 . 1.390(7) ?
  C31 C32 . 1.403(7) ?
  C32 C33 . 1.386(7) ?
  C33 C34 . 1.376(8) ?
  C34 C35 . 1.379(7) ?
  C35 C36 . 1.402(7) ?
  C41 C42 . 1.374(8) ?
  C41 C46 . 1.398(8) ?
  C42 C43 . 1.389(8) ?
  C43 C44 . 1.368(9) ?
  C44 C45 . 1.399(9) ?
  C45 C46 . 1.374(8) ?
  C51 C52 . 1.325(11) ?
  C51 C56 . 1.407(11) ?
  C52 C53 . 1.451(12) ?
  C53 C54 . 1.359(15) ?
  C54 C55 . 1.345(14) ?
  C55 C56 . 1.431(11) ?
  F4 B1 . 1.359(9) ?
  F3 B1 . 1.395(9) ?
  F2 B1 . 1.424(9) ?
  F1 B1 . 1.381(10) ?
  F8 B2 . 1.373(11) ?
  F7 B2 . 1.404(8) ?
  F6 B2 . 1.407(11) ?
  F5 B2 . 1.342(8) ?