#------------------------------------------------------------------------------ #$Date: 2008-11-20 19:58:43 +0000 (Thu, 20 Nov 2008) $ #$Revision: 481 $ #$URL: svn://www.crystallography.net/cod/cif/2/2008543.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_2008543 _journal_name_full 'Acta Crystallographica Section C' _journal_year 1999 _journal_volume 55 _journal_page_first 850 _journal_page_last 852 _publ_section_title ; trans-Carbonyl[\h^2^-dihydrobis(1-pyrazolyl-N^2^)borato]hydridobis (triphenylarsine)ruthenium(II) monohydrate ; loop_ _publ_author_name 'Huh, Seong' 'Kim, Youngmee' 'Park, Seongsoon' 'Park, Tae-Jin' 'Jun, Moo-Jin' _chemical_formula_moiety 'C43 H39 As2 B N4 O Ru, H2 O' _chemical_formula_sum 'C43 H41 As2 B N4 O2 Ru' _chemical_formula_iupac '[RuH(C6 H8 BN4 )(C18 H15 As)2 CO], H2 O' _chemical_formula_weight 907.52 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 9.5694(10) _cell_length_b 12.0225(10) _cell_length_c 19.5555(10) _cell_angle_alpha 103.820(10) _cell_angle_beta 91.434(10) _cell_angle_gamma 110.249(10) _cell_volume 2035.3(3) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.481 _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 .81392(5) .73861(4) .75079(2) .03298(15) Uani d . 1 . . Ru H1 .999(7) .815(6) .796(3) .044(17) Uiso d . 1 . . H C1 .7443(8) .7665(6) .8368(4) .0441(15) Uani d . 1 . . C O1 .6981(7) .7843(5) .8909(3) .0710(16) Uani d . 1 . . O As1 .82572(7) .54398(5) .76305(3) .03474(17) Uani d . 1 . . As C2 .7953(7) .4174(5) .6753(3) .0389(14) Uani d . 1 . . C C3 .6706(8) .3884(6) .6273(3) .0466(16) Uani d . 1 . . C H3 .6061 .4314 .6372 .056 Uiso calc R 1 . . H C4 .6412(9) .2968(6) .5652(4) .0526(17) Uani d . 1 . . C H4 .5562 .2771 .5338 .063 Uiso calc R 1 . . H C5 .7378(9) .2346(6) .5496(4) .0545(18) Uani d . 1 . . C H5 .7180 .1729 .5076 .065 Uiso calc R 1 . . H C6 .8634(9) .2630(6) .5957(4) .0527(18) Uani d . 1 . . C H6 .9285 .2208 .5848 .063 Uiso calc R 1 . . H C7 .8926(8) .3541(6) .6580(4) .0452(15) Uani d . 1 . . C H7 .9782 .3737 .6889 .054 Uiso calc R 1 . . H C8 .6841(7) .4542(6) .8194(3) .0413(15) Uani d . 1 . . C C9 .7000(9) .5081(8) .8903(4) .060(2) Uani d . 1 . . C H9 .7731 .5855 .9093 .072 Uiso calc R 1 . . H C10 .6092(10) .4494(9) .9341(5) .072(2) Uani d . 1 . . C H10 .6221 .4866 .9825 .086 Uiso calc R 1 . . H C11 .5001(11) .3365(9) .9066(5) .077(3) Uani d . 1 . . C H11 .4382 .2962 .9359 .092 Uiso calc R 1 . . H C12 .4833(11) .2840(8) .8358(5) .080(3) Uani d . 1 . . C H12 .4078 .2080 .8165 .097 Uiso calc R 1 . . H C13 .5762(9) .3415(7) .7921(4) .063(2) Uani d . 1 . . C H13 .5650 .3032 .7440 .075 Uiso calc R 1 . . H C14 1.0120(7) .5519(6) .8117(3) .0391(14) Uani d . 1 . . C C15 1.0183(9) .4521(7) .8334(4) .0576(19) Uani d . 1 . . C H15 .9340 .3804 .8246 .069 Uiso calc R 1 . . H C16 1.1489(10) .4589(8) .8681(5) .071(2) Uani d . 1 . . C H16 1.1521 .3916 .8828 .086 Uiso calc R 1 . . H C17 1.2746(9) .5637(8) .8812(4) .064(2) Uani d . 1 . . C H17 1.3630 .5670 .9040 .077 Uiso calc R 1 . . H C18 1.2693(9) .6647(8) .8605(4) .060(2) Uani d . 1 . . C H18 1.3536 .7365 .8694 .073 Uiso calc R 1 . . H C19 1.1358(8) .6575(6) .8259(3) .0468(16) Uani d . 1 . . C H19 1.1310 .7254 .8125 .056 Uiso calc R 1 . . H As2 .83871(7) .94663(5) .74872(3) .03601(18) Uani d . 1 . . As C20 .9882(7) 1.0419(6) .6970(4) .0433(15) Uani d . 1 . . C C21 1.0791(8) 1.1607(6) .7292(4) .0546(18) Uani d . 1 . . C H21 1.0693 1.1961 .7758 .065 Uiso calc R 1 . . H C22 1.1848(9) 1.2286(7) .6939(5) .070(2) Uani d . 1 . . C H22 1.2452 1.3092 .7168 .084 Uiso calc R 1 . . H C23 1.2016(8) 1.1784(8) .6251(5) .063(2) Uani d . 1 . . C H23 1.2728 1.2240 .6012 .076 Uiso calc R 1 . . H C24 1.1109(8) 1.0593(8) .5927(4) .060(2) Uani d . 1 . . C H24 1.1208 1.0244 .5461 .072 Uiso calc R 1 . . H C25 1.0058(8) .9908(7) .6275(4) .0494(16) Uani d . 1 . . C H25 .9461 .9101 .6046 .059 Uiso calc R 1 . . H C26 .6526(7) .9653(5) .7220(3) .0399(14) Uani d . 1 . . C C27 .5292(8) .9120(6) .7542(4) .0526(17) Uani d . 1 . . C H27 .5379 .8696 .7872 .063 Uiso calc R 1 . . H C28 .3941(9) .9211(7) .7381(5) .066(2) Uani d . 1 . . C H28 .3130 .8880 .7616 .080 Uiso calc R 1 . . H C29 .3776(9) .9782(8) .6877(5) .071(2) Uani d . 1 . . C H29 .2849 .9821 .6760 .085 Uiso calc R 1 . . H C30 .4979(10) 1.0298(9) .6544(5) .075(3) Uani d . 1 . . C H30 .4870 1.0696 .6204 .090 Uiso calc R 1 . . H C31 .6363(8) 1.0231(7) .6711(4) .0562(19) Uani d . 1 . . C H31 .7176 1.0575 .6479 .067 Uiso calc R 1 . . H C32 .8930(8) 1.0595(6) .8440(3) .0483(17) Uani d . 1 . . C C33 .8215(9) 1.1419(7) .8668(4) .063(2) Uani d . 1 . . C H33 .7475 1.1455 .8366 .076 Uiso calc R 1 . . H C34 .8609(13) 1.2179(9) .9342(5) .094(3) Uani d . 1 . . C H34 .8147 1.2746 .9492 .112 Uiso calc R 1 . . H C35 .9666(15) 1.2117(10) .9795(5) .104(4) Uani d . 1 . . C H35 .9886 1.2610 1.0259 .124 Uiso calc R 1 . . H C36 1.0403(14) 1.1333(10) .9571(5) .099(4) Uani d . 1 . . C H36 1.1166 1.1326 .9872 .119 Uiso calc R 1 . . H C37 1.0016(11) 1.0542(8) .8891(4) .075(3) Uani d . 1 . . C H37 1.0489 .9982 .8743 .089 Uiso calc R 1 . . H N1 .5905(6) .6467(4) .6918(3) .0393(12) Uani d . 1 . . N N2 .5605(6) .6378(4) .6219(3) .0399(12) Uani d . 1 . . N C38 .4146(8) .5753(7) .6014(4) .0548(18) Uani d . 1 . . C H38 .3666 .5563 .5559 .066 Uiso calc R 1 . . H C39 .3470(8) .5437(7) .6586(4) .061(2) Uani d . 1 . . C H39 .2459 .5010 .6601 .073 Uiso calc R 1 . . H C40 .4612(8) .5889(6) .7129(4) .0514(17) Uani d . 1 . . C H40 .4495 .5801 .7586 .062 Uiso calc R 1 . . H N3 .9022(6) .7014(4) .6521(3) .0361(11) Uani d . 1 . . N N4 .8228(6) .6747(5) .5879(3) .0400(12) Uani d . 1 . . N C41 .9037(8) .6416(6) .5374(4) .0509(17) Uani d . 1 . . C H41 .8747 .6199 .4889 .061 Uiso calc R 1 . . H C42 1.0349(9) .6447(7) .5680(4) .0553(18) Uani d . 1 . . C H42 1.1112 .6255 .5454 .066 Uiso calc R 1 . . H C43 1.0294(7) .6824(6) .6398(4) .0453(15) Uani d . 1 . . C H43 1.1041 .6931 .6747 .054 Uiso calc R 1 . . H B1 .6792(9) .7025(7) .5781(4) .0446(17) Uani d . 1 . . B O2 .5860(11) .9801(7) .0506(5) .136(4) Uani d . 1 . . O H44 .696(7) .800(7) .598(4) .053(19) Uiso d . 1 . . H H45 .625(7) .654(6) .523(3) .047(18) Uiso d . 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 .0431(3) .0263(3) .0308(3) .0139(2) .0011(2) .00802(19) C1 .061(4) .032(3) .041(4) .019(3) .001(3) .012(3) O1 .103(5) .068(4) .047(3) .038(3) .019(3) .013(3) As1 .0435(4) .0268(3) .0351(3) .0129(3) .0011(3) .0103(2) C2 .048(4) .030(3) .041(3) .014(3) .005(3) .014(3) C3 .060(4) .039(4) .043(4) .022(3) .002(3) .011(3) C4 .066(5) .043(4) .045(4) .016(3) -.004(3) .012(3) C5 .082(5) .043(4) .035(4) .022(4) .010(4) .004(3) C6 .070(5) .043(4) .052(4) .028(4) .020(4) .014(3) C7 .049(4) .041(4) .050(4) .017(3) .011(3) .020(3) C8 .052(4) .034(3) .040(3) .016(3) .005(3) .015(3) C9 .072(5) .062(5) .047(4) .021(4) .010(4) .021(4) C10 .084(6) .083(6) .053(5) .027(5) .020(4) .030(4) C11 .090(7) .080(6) .079(6) .032(5) .037(5) .050(5) C12 .081(6) .061(5) .079(6) -.006(5) .015(5) .028(5) C13 .068(5) .051(4) .052(4) .000(4) .005(4) .014(4) C14 .045(4) .039(3) .036(3) .019(3) .000(3) .010(3) C15 .065(5) .045(4) .065(5) .017(4) -.008(4) .026(4) C16 .084(6) .062(5) .077(6) .032(5) -.013(5) .030(4) C17 .058(5) .093(6) .054(5) .037(5) -.001(4) .028(4) C18 .050(4) .077(5) .057(5) .021(4) .003(4) .026(4) C19 .050(4) .050(4) .044(4) .018(3) .004(3) .019(3) As2 .0420(4) .0256(3) .0399(4) .0117(3) -.0016(3) .0094(3) C20 .039(3) .041(4) .058(4) .017(3) .005(3) .024(3) C21 .057(4) .038(4) .063(5) .009(3) .003(4) .013(3) C22 .064(5) .038(4) .101(7) .005(4) .002(5) .025(4) C23 .045(4) .065(5) .090(6) .014(4) .013(4) .048(5) C24 .054(4) .072(5) .062(5) .025(4) .012(4) .031(4) C25 .048(4) .046(4) .057(4) .015(3) .006(3) .021(3) C26 .047(4) .028(3) .043(3) .014(3) -.004(3) .006(3) C27 .053(4) .041(4) .069(5) .017(3) .009(4) .025(3) C28 .049(4) .064(5) .095(6) .023(4) .011(4) .035(5) C29 .050(5) .077(6) .100(7) .030(4) .001(4) .038(5) C30 .075(6) .083(6) .089(6) .040(5) .001(5) .049(5) C31 .051(4) .052(4) .077(5) .020(3) .005(4) .037(4) C32 .066(5) .029(3) .041(4) .011(3) -.005(3) .003(3) C33 .074(5) .043(4) .057(5) .014(4) .002(4) -.004(3) C34 .105(8) .063(6) .075(7) .013(5) .012(6) -.025(5) C35 .128(10) .072(7) .053(6) -.012(7) .003(6) -.014(5) C36 .121(9) .077(7) .066(6) .010(6) -.040(6) .003(5) C37 .094(6) .053(5) .062(5) .018(4) -.027(5) .006(4) N1 .045(3) .027(3) .046(3) .013(2) .003(2) .010(2) N2 .041(3) .031(3) .042(3) .009(2) -.005(2) .008(2) C38 .041(4) .050(4) .063(5) .006(3) -.009(3) .013(4) C39 .038(4) .056(5) .080(6) .007(3) .006(4) .018(4) C40 .049(4) .046(4) .065(5) .019(3) .021(4) .021(3) N3 .043(3) .029(3) .034(3) .009(2) .003(2) .010(2) N4 .047(3) .034(3) .034(3) .009(2) .002(2) .010(2) C41 .062(4) .048(4) .036(4) .017(3) .011(3) .003(3) C42 .057(4) .057(4) .053(4) .022(4) .018(4) .013(4) C43 .043(4) .045(4) .048(4) .014(3) .006(3) .015(3) B1 .053(5) .043(4) .038(4) .017(4) -.001(3) .013(3) O2 .184(9) .067(5) .201(9) .077(5) .091(7) .063(5) 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 C1 . 1.823(7) yes Ru1 N3 . 2.138(5) yes Ru1 N1 . 2.181(5) yes Ru1 As2 . 2.4393(8) yes Ru1 As1 . 2.4485(7) yes Ru1 H1 . 1.78(6) yes C1 O1 . 1.159(8) yes As1 C2 . 1.941(6) no As1 C8 . 1.961(6) no As1 C14 . 1.961(6) no C2 C3 . 1.388(9) no C2 C7 . 1.393(9) no C3 C4 . 1.377(9) no C3 H3 . .9300 no C4 C5 . 1.375(10) no C4 H4 . .9300 no C5 C6 . 1.373(10) no C5 H5 . .9300 no C6 C7 . 1.378(9) no C6 H6 . .9300 no C7 H7 . .9300 no C8 C13 . 1.359(9) no C8 C9 . 1.364(10) no C9 C10 . 1.374(11) no C9 H9 . .9300 no C10 C11 . 1.365(13) no C10 H10 . .9300 no C11 C12 . 1.357(12) no C11 H11 . .9300 no C12 C13 . 1.375(11) no C12 H12 . .9300 no C13 H13 . .9300 no C14 C19 . 1.366(9) no C14 C15 . 1.384(9) no C15 C16 . 1.374(11) no C15 H15 . .9300 no C16 C17 . 1.372(12) no C16 H16 . .9300 no C17 C18 . 1.385(11) no C17 H17 . .9300 no C18 C19 . 1.395(10) no C18 H18 . .9300 no C19 H19 . .9300 no As2 C26 . 1.945(6) no As2 C32 . 1.960(6) no As2 C20 . 1.969(6) no C20 C21 . 1.370(9) no C20 C25 . 1.392(10) no C21 C22 . 1.378(11) no C21 H21 . .9300 no C22 C23 . 1.375(12) no C22 H22 . .9300 no C23 C24 . 1.373(11) no C23 H23 . .9300 no C24 C25 . 1.372(10) no C24 H24 . .9300 no C25 H25 . .9300 no C26 C31 . 1.377(9) no C26 C27 . 1.381(10) no C27 C28 . 1.370(10) no C27 H27 . .9300 no C28 C29 . 1.362(11) no C28 H28 . .9300 no C29 C30 . 1.367(12) no C29 H29 . .9300 no C30 C31 . 1.390(10) no C30 H30 . .9300 no C31 H31 . .9300 no C32 C37 . 1.375(10) no C32 C33 . 1.385(10) no C33 C34 . 1.369(11) no C33 H33 . .9300 no C34 C35 . 1.363(16) no C34 H34 . .9300 no C35 C36 . 1.362(16) no C35 H35 . .9300 no C36 C37 . 1.392(13) no C36 H36 . .9300 no C37 H37 . .9300 no N1 C40 . 1.324(8) no N1 N2 . 1.360(7) yes N2 C38 . 1.333(8) no N2 B1 . 1.544(10) yes C38 C39 . 1.373(11) no C38 H38 . .9300 no C39 C40 . 1.369(10) no C39 H39 . .9300 no C40 H40 . .9300 no N3 C43 . 1.331(8) no N3 N4 . 1.359(7) yes N4 C41 . 1.340(8) no N4 B1 . 1.540(9) yes C41 C42 . 1.362(10) no C41 H41 . .9300 no C42 C43 . 1.377(10) no C42 H42 . .9300 no C43 H43 . .9300 no B1 H44 . 1.09(7) no B1 H45 . 1.12(6) no