#------------------------------------------------------------------------------ #$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $ #$Revision: 26029 $ #$URL: svn://www.crystallography.net/cod/cif/2/2200639.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_2200639 _journal_name_full 'Acta Crystallographica, Section E' _journal_year 2001 _journal_volume 57 _journal_page_first m496 _journal_page_last m497 _publ_section_title ; Tetra-\m-acetato-O:O'-bis(quinoline-N)diruthenium(II,III) hexafluorophosphate quinoline solvate ; loop_ _publ_author_name 'Gilfoy, Heather J. ' 'Robertson, Katherine N.' 'Cameron, T. Stanley' 'Aquino, Manuel A.S.' _chemical_formula_moiety 'C26 H26 N2 O8 Ru2 1+, C9 H7 N, F6 P 1-' _chemical_formula_sum 'C35 H33 F6 N3 O8 P Ru2' _chemical_formula_structural 'C35 H33 F6 N3 O8 P1 Ru2' _chemical_formula_iupac '[Ru (C2 H3 O2)4 (C9 H7 N1)2] P1 F6, C9 H7 N1' _chemical_formula_weight 970.75 _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 12.180(7) _cell_length_b 10.980(3) _cell_length_c 7.729(3) _cell_angle_alpha 99.750(10) _cell_angle_beta 108.70(2) _cell_angle_gamma 79.0(3) _cell_volume 954.6(11) _cell_formula_units_Z 1 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.689 _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 .48727(4) .09331(4) .44470(6) .0378(2) Uani d . 1 . . Ru P1A 1.0000 .0000 .5000 .0850(11) Uani d SPD .50 . 1 P F1A .943(2) .0298(16) .2958(19) .143(5) Uani d PD .50 A 1 F F2A 1.1261(14) .013(2) .487(4) .157(7) Uani d PD .50 B 1 F F3A .984(2) .1451(15) .568(3) .195(9) Uani d PD .50 C 1 F P1B 1.0000 .0000 .5000 .0850(11) Uani d SPD .50 . 2 P F1B .967(2) -.0372(14) .2858(19) .143(5) Uani d PD .50 D 2 F F2B 1.1313(14) -.0506(19) .523(4) .157(7) Uani d PD .50 E 2 F F3B 1.015(2) .1332(14) .483(3) .195(9) Uani d PD .50 F 2 F O1 .3916(4) .1713(4) .6166(6) .0464(10) Uani d . 1 . . O O2 .3397(4) .0487(4) .2505(6) .0501(11) Uani d . 1 . . O O3 .5811(4) .0102(4) .2723(6) .0459(10) Uani d . 1 . . O O4 .6330(4) .1352(4) .6462(6) .0485(10) Uani d . 1 . . O N1 .4585(4) .2862(5) .3388(7) .0406(11) Uani d . 1 . . N C1 .3767(6) .1058(6) .7253(8) .0461(14) Uani d . 1 . . C C2 .3067(8) .1655(8) .8497(12) .072(2) Uani d . 1 . . C H2A .3027 .1053 .9234 .108 Uiso calc PR .50 . . H H2B .2290 .1965 .7783 .108 Uiso calc PR .50 . . H H2C .3428 .2336 .9282 .108 Uiso calc PR .50 . . H H2D .2803 .2516 .8299 .108 Uiso calc PR .50 . . H H2E .3540 .1604 .9750 .108 Uiso calc PR .50 . . H H2F .2402 .1233 .8251 .108 Uiso calc PR .50 . . H C3 .3088(6) -.0586(7) .2436(8) .0478(15) Uani d . 1 . . C C4 .2026(7) -.0911(8) .0983(10) .068(2) Uani d . 1 . . C H4A .1683 -.0230 .0256 .102 Uiso calc PR .50 . . H H4B .1473 -.1071 .1535 .102 Uiso calc PR .50 . . H H4C .2229 -.1645 .0211 .102 Uiso calc PR .50 . . H H4D .1907 -.1734 .1078 .102 Uiso calc PR .50 . . H H4E .2118 -.0893 -.0200 .102 Uiso calc PR .50 . . H H4F .1361 -.0319 .1124 .102 Uiso calc PR .50 . . H C5 .3515(5) .3478(6) .3135(9) .0477(15) Uani d D 1 . . C H5 .2953 .3080 .3301 .057 Uiso calc R 1 . . H C6 .3174(5) .4674(6) .2640(9) .0534(17) Uani d D 1 . . C H6 .2409 .5070 .2499 .064 Uiso calc R 1 . . H C7 .3984(5) .5264(6) .2362(9) .0526(16) Uani d D 1 . . C H7 .3773 .6068 .2020 .063 Uiso calc R 1 . . H C8 .5129(5) .4655(5) .2592(8) .0435(14) Uani d D 1 . . C C9 .5993(6) .5233(7) .2324(10) .0586(18) Uani d D 1 . . C H9 .5806 .6032 .1963 .070 Uiso calc R 1 . . H C10 .7116(6) .4601(6) .2604(11) .064(2) Uani d D 1 . . C H10 .7692 .4984 .2455 .077 Uiso calc R 1 . . H C11 .7399(6) .3397(6) .3108(10) .0586(18) Uani d D 1 . . C H11 .8159 .2981 .3277 .070 Uiso calc R 1 . . H C12 .6567(5) .2817(6) .3357(9) .0495(15) Uani d D 1 . . C H12 .6765 .2009 .3688 .059 Uiso calc R 1 . . H C13 .5424(5) .3437(5) .3116(7) .0372(13) Uani d D 1 . . C C14 1.0363(12) .3005(18) 1.133(3) .161(7) Uani d DU 1 . . C H14 1.0489 .2175 1.1548 .194 Uiso calc R 1 G 3 H C16 1.0042(9) .4505(10) .9312(14) .111(3) Uani d DU 1 . . C C18 .9694(14) .6052(18) .724(3) .166(7) Uani d DU 1 . . C H18 .9583 .6235 .6057 .199 Uiso calc R 1 H 3 H C17 .9918(10) .4850(16) .7636(19) .137(4) Uani d PDU .75 I 3 C H17 .9991 .4218 .6696 .164 Uiso calc PR .75 I 3 H C15 1.0236(10) .3275(13) .961(2) .140(4) Uani d PDU .75 I 3 C H15 1.0281 .2640 .8659 .168 Uiso calc PR .75 I 3 H N2A .9918(10) .4850(16) .7636(19) .137(4) Uani d PU .25 I 4 N N2B 1.0236(10) .3275(13) .961(2) .140(4) Uani d PU .25 I 4 N 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 .0416(3) .0422(3) .0304(3) -.01320(19) .00602(19) .00727(18) P1A .076(2) .095(2) .0535(17) .0136(18) -.0057(15) .0055(16) F1A .153(12) .161(16) .066(4) .017(13) -.012(5) .013(8) F2A .099(6) .23(2) .133(12) .004(10) .026(6) .034(13) F3A .256(19) .118(8) .155(19) -.012(9) -.002(14) .002(10) P1B .076(2) .095(2) .0535(17) .0136(18) -.0057(15) .0055(16) F1B .153(12) .161(16) .066(4) .017(13) -.012(5) .013(8) F2B .099(6) .23(2) .133(12) .004(10) .026(6) .034(13) F3B .256(19) .118(8) .155(19) -.012(9) -.002(14) .002(10) O1 .056(3) .048(2) .043(2) -.015(2) .020(2) .0053(19) O2 .049(2) .057(3) .041(2) -.014(2) .0031(19) .010(2) O3 .055(3) .052(3) .037(2) -.016(2) .0187(19) .0051(19) O4 .049(2) .054(3) .044(2) -.019(2) .007(2) .009(2) N1 .037(3) .044(3) .037(3) -.009(2) .005(2) .003(2) C1 .051(4) .050(4) .039(3) -.016(3) .012(3) .000(3) C2 .094(6) .069(5) .064(5) -.020(4) .041(5) -.007(4) C3 .047(4) .063(4) .034(3) -.020(3) .006(3) .002(3) C4 .063(5) .078(5) .051(4) -.035(4) -.016(4) .012(4) C5 .035(3) .061(4) .043(3) -.010(3) .000(3) .012(3) C6 .037(3) .058(4) .056(4) .000(3) -.001(3) .019(3) C7 .054(4) .046(4) .047(4) -.001(3) .000(3) .016(3) C8 .051(4) .046(3) .030(3) -.012(3) .004(3) .004(3) C9 .067(5) .058(4) .055(4) -.019(4) .015(4) .015(3) C10 .065(5) .072(5) .072(5) -.031(4) .028(4) .014(4) C11 .049(4) .070(5) .070(5) -.012(3) .031(4) .015(4) C12 .044(4) .054(4) .051(4) -.007(3) .013(3) .008(3) C13 .042(3) .042(3) .027(3) -.013(3) .004(2) .006(2) C14 .063(7) .192(16) .223(15) -.056(9) .010(12) .030(13) C16 .049(4) .151(7) .118(6) -.027(5) .024(5) -.040(5) C18 .082(10) .261(18) .167(15) -.051(14) .036(10) .030(14) C17 .057(6) .225(13) .121(8) -.043(9) .028(7) -.031(8) C15 .063(7) .156(8) .181(11) -.033(8) .029(9) -.041(8) N2A .057(6) .225(13) .121(8) -.043(9) .028(7) -.031(8) N2B .063(7) .156(8) .181(11) -.033(8) .029(9) -.041(8) 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 O2 . 2.020(5) yes Ru1 O3 . 2.020(5) yes Ru1 O1 . 2.020(5) yes Ru1 O4 . 2.021(5) yes Ru1 Ru1 2_656 2.2816(17) yes Ru1 N1 . 2.323(5) yes P1A F1A 2_756 1.570(14) no P1A F1A . 1.570(14) no P1A F3A 2_756 1.586(15) no P1A F3A . 1.586(15) no P1A F2A 2_756 1.605(15) no P1A F2A . 1.605(15) no O1 C1 . 1.269(8) no O2 C3 . 1.292(8) no O3 C1 2_656 1.280(8) no O4 C3 2_656 1.250(8) no N1 C5 . 1.319(8) no N1 C13 . 1.385(8) no C1 O3 2_656 1.280(8) no C1 C2 . 1.476(10) no C2 H2A . .96 no C2 H2B . .96 no C2 H2C . .96 no C2 H2D . .96 no C2 H2E . .96 no C2 H2F . .96 no C3 O4 2_656 1.250(8) no C3 C4 . 1.474(9) no C4 H4A . .96 no C4 H4B . .96 no C4 H4C . .96 no C4 H4D . .96 no C4 H4E . .96 no C4 H4F . .96 no C5 C6 . 1.379(7) no C5 H5 . .93 no C6 C7 . 1.366(7) no C6 H6 . .93 no C7 C8 . 1.395(8) no C7 H7 . .93 no C8 C13 . 1.409(7) no C8 C9 . 1.413(7) no C9 C10 . 1.377(8) no C9 H9 . .93 no C10 C11 . 1.389(8) no C10 H10 . .93 no C11 C12 . 1.372(7) no C11 H11 . .93 no C12 C13 . 1.397(7) no C12 H12 . .93 no C14 C15 . 1.366(9) no C14 C18 2_767 1.39(3) no C14 H14 . .93 no C16 C17 . 1.365(9) no C16 C15 . 1.372(9) no C16 C16 2_767 1.399(10) no C18 C17 . 1.363(9) no C18 C14 2_767 1.39(3) no C18 H18 . .93 no C17 H17 . .93 no C15 H15 . .93 no _cod_database_code 2200639