#------------------------------------------------------------------------------ #$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $ #$Revision: 14 $ #$URL: svn://www.crystallography.net/cod/cif/2/2009089.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_2009089 _journal_name_full 'Acta Crystallographica' _journal_year 1999 _journal_volume C55 _journal_page_first 1802 _journal_page_last 1804 _publ_section_title ; Bis[2-(benzo-1,3-thiazol-2-yl)phenolato-O,N]chlorooxorhenium(V)-- dichloromethane (1/1.5) ; loop_ _publ_author_name 'Panneerselvam, Kaliyamoorthy' 'Lu, Tian-Huey' 'Tung, Shu-Fang' 'Chattopadhyay, Pabitra' 'Lo, Jem-Mau' 'Chung, Chung-Sun' _chemical_formula_moiety 'C27.5 H19 Cl4 N2 O3 Re1 S2' _chemical_formula_sum 'C27.5 H19 Cl4 N2 O3 Re1 S2' _chemical_formula_iupac '[Re (C13 H8 NOS)2 Cl O], 1.5CH2 Cl2 ' _chemical_formula_weight 817.57 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/n' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '1/2-x, 1/2+y, 1/2-z' '-x, -y, -z' '1/2+x, 1/2-y, 1/2+z' _cell_length_a 13.320(2) _cell_length_b 16.118(2) _cell_length_c 13.609(2) _cell_angle_alpha 90.00 _cell_angle_beta 94.760(10) _cell_angle_gamma 90.00 _cell_volume 2911.5(7) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.865 _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 Re1 .015810(10) .232780(10) .063160(10) .02910(10) Uani d . 1 . . Re Cl1 .05253(11) .31899(9) .20217(9) .0429(3) Uani d . 1 . . Cl S1 -.02830(11) .45591(9) -.15429(10) .0408(3) Uani d . 1 . . S S2 .06971(12) .05135(10) -.18799(10) .0477(4) Uani d . 1 . . S O1 .1491(3) .2563(2) .0140(2) .0338(8) Uani d . 1 . . O O2 .0876(3) .1453(2) .1420(2) .0404(9) Uani d . 1 . . O O3 -.1062(3) .2110(2) .0733(3) .0413(9) Uani d . 1 . . O N1 -.0227(3) .3436(3) -.0187(3) .0298(9) Uani d . 1 . . N N2 .0062(3) .1532(3) -.0628(3) .0323(9) Uani d . 1 . . N C1 .1706(4) .2760(3) -.0773(3) .0329(11) Uani d . 1 . . C C2 .2591(4) .2456(4) -.1129(4) .0455(15) Uani d . 1 . . C H2 .3024 .2124 -.0728 .060 Uiso calc R 1 . . H C3 .2823(5) .2649(5) -.2074(5) .0601(18) Uani d . 1 . . C H3 .3411 .2443 -.2308 .060 Uiso calc R 1 . . H C4 .2193(5) .3141(5) -.2667(5) .0630(19) Uani d . 1 . . C H4 .2353 .3265 -.3303 .060 Uiso calc R 1 . . H C5 .1333(5) .3448(4) -.2333(4) .0517(16) Uani d . 1 . . C H5 .0909 .3779 -.2745 .060 Uiso calc R 1 . . H C6 .1079(4) .3271(3) -.1374(3) .0344(11) Uani d . 1 . . C C7 .0217(4) .3670(3) -.0990(3) .0321(11) Uani d . 1 . . C C8 -.1017(4) .3980(3) .0003(4) .0319(10) Uani d . 1 . . C C9 -.1631(4) .3933(4) .0777(4) .0417(13) Uani d . 1 . . C H9 -.1556 .3504 .1233 .060 Uiso calc R 1 . . H C10 -.2349(4) .4534(4) .0855(4) .0479(14) Uani d . 1 . . C H10 -.2762 .4508 .1372 .060 Uiso calc R 1 . . H C11 -.2472(4) .5175(4) .0184(4) .0491(15) Uani d . 1 . . C H11 -.2967 .5572 .0257 .060 Uiso calc R 1 . . H C12 -.1875(4) .5236(4) -.0589(4) .0440(13) Uani d . 1 . . C H12 -.1955 .5669 -.1041 .060 Uiso calc R 1 . . H C13 -.1153(4) .4629(3) -.0672(4) .0361(11) Uani d . 1 . . C C14 .1373(4) .0806(3) .1091(4) .0378(12) Uani d . 1 . . C C15 .1994(5) .0367(4) .1792(4) .0475(14) Uani d . 1 . . C H15 .2034 .0542 .2445 .060 Uiso calc R 1 . . H C16 .2543(5) -.0309(4) .1550(5) .0527(16) Uani d . 1 . . C H16 .2956 -.0581 .2032 .060 Uiso calc R 1 . . H C17 .2481(5) -.0584(4) .0592(5) .0566(17) Uani d . 1 . . C H17 .2838 -.1053 .0427 .060 Uiso calc R 1 . . H C18 .1893(5) -.0168(4) -.0121(4) .0503(15) Uani d . 1 . . C H18 .1871 -.0353 -.0770 .060 Uiso calc R 1 . . H C19 .1327(4) .0526(3) .0098(4) .0341(11) Uani d . 1 . . C C20 .0689(4) .0909(3) -.0697(3) .0343(11) Uani d . 1 . . C C21 -.0503(4) .1697(3) -.1526(3) .0317(10) Uani d . 1 . . C C22 -.1307(4) .2250(3) -.1676(4) .0387(12) Uani d . 1 . . C H22 -.1534 .2546 -.1152 .060 Uiso calc R 1 . . H C23 -.1761(5) .2348(4) -.2625(5) .0519(15) Uani d . 1 . . C H23 -.2292 .2719 -.2740 .060 Uiso calc R 1 . . H C24 -.1428(5) .1896(5) -.3402(5) .0610(18) Uani d . 1 . . C H24 -.1728 .1983 -.4035 .060 Uiso calc R 1 . . H C25 -.0665(5) .1322(4) -.3257(4) .0565(17) Uani d . 1 . . C H25 -.0452 .1014 -.3779 .060 Uiso calc R 1 . . H C26 -.0216(4) .1216(4) -.2288(4) .0393(12) Uani d . 1 . . C C27 .0960(10) .1669(6) .3969(7) .135(5) Uani d . 1 . . C H27A .1616 .1408 .3965 .120 Uiso calc R 1 . . H H27B .0835 .1967 .3351 .120 Uiso calc R 1 . . H Cl2 .0024(2) .08695(19) .4018(2) .1077(8) Uani d . 1 . . Cl Cl3 .0998(4) .2322(2) .4850(3) .1702(18) Uani d . 1 . . Cl C28 .4805(16) .027(2) -.0869(15) .116(13) Uani d P .25 . . C C29 .474(2) .062(3) -.057(2) .168(18) Uani d P .25 . . C Cl4 .3948(8) .0479(5) -.1390(6) .174(4) Uani d P .50 . . Cl Cl5 .4459(6) .1012(7) .0423(5) .183(4) Uani d P .50 . . Cl 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 Re1 .03394(10) .02920(10) .02475(8) -.00005(10) .00603(6) -.00001(9) Cl1 .0552(8) .0436(8) .0299(6) .0000(7) .0037(5) -.0071(5) S1 .0506(8) .0380(8) .0344(6) .0016(6) .0073(6) .0060(6) S2 .0543(9) .0508(9) .0378(7) .0080(7) .0032(6) -.0138(6) O1 .0323(16) .040(2) .0291(16) -.0006(15) .0024(13) -.0007(14) O2 .051(2) .039(2) .0315(18) .0135(18) .0063(16) .0020(16) O3 .039(2) .039(2) .047(2) -.0051(17) .0159(17) -.0020(17) N1 .033(2) .028(2) .0291(19) -.0020(18) .0067(16) .0013(17) N2 .036(2) .032(2) .0290(19) -.0037(18) .0025(18) -.0001(18) C1 .034(2) .035(3) .030(2) -.010(2) .0079(18) -.010(2) C2 .041(3) .054(4) .042(3) .003(3) .010(2) -.013(3) C3 .054(4) .079(5) .050(3) .002(4) .020(3) -.020(4) C4 .074(5) .077(5) .042(3) .007(4) .031(3) -.002(3) C5 .066(4) .060(4) .031(3) .000(3) .016(3) .005(3) C6 .040(3) .036(3) .028(2) -.006(2) .009(2) -.005(2) C7 .039(3) .029(3) .029(2) .000(2) .004(2) .0001(19) C8 .029(2) .033(3) .034(2) .001(2) .0045(19) -.006(2) C9 .042(3) .043(3) .042(3) .003(3) .012(2) .003(2) C10 .041(3) .050(4) .054(3) .004(3) .019(3) -.003(3) C11 .042(3) .045(4) .061(4) .013(3) .006(3) -.009(3) C12 .049(3) .036(3) .045(3) .010(3) -.005(3) -.001(2) C13 .041(3) .034(3) .034(2) -.001(2) .002(2) .001(2) C14 .039(3) .037(3) .038(3) -.002(2) .005(2) .007(2) C15 .057(4) .044(3) .041(3) .003(3) -.001(3) .006(3) C16 .057(4) .045(4) .055(4) .010(3) -.004(3) .011(3) C17 .056(4) .042(4) .072(4) .012(3) .010(3) .002(3) C18 .063(4) .044(4) .044(3) .008(3) .005(3) -.006(3) C19 .035(3) .028(3) .039(3) -.002(2) .004(2) .005(2) C20 .039(3) .034(3) .031(2) -.008(2) .003(2) -.007(2) C21 .034(2) .032(3) .029(2) -.004(2) -.0013(19) -.0002(19) C22 .032(2) .036(3) .048(3) -.006(2) -.001(2) -.003(2) C23 .044(3) .051(4) .057(4) -.002(3) -.016(3) .001(3) C24 .070(4) .060(5) .049(4) -.005(4) -.019(3) .002(3) C25 .071(4) .066(5) .031(3) -.006(4) -.007(3) -.012(3) C26 .043(3) .040(3) .034(3) -.005(2) -.003(2) -.005(2) C27 .242(14) .095(8) .082(6) .019(9) .097(8) .028(6) Cl2 .118(2) .104(2) .1026(18) -.0246(17) .0224(15) -.0228(16) Cl3 .249(5) .117(3) .143(3) -.079(3) .010(3) -.017(2) C28 .048(10) .26(4) .040(9) -.027(16) .008(7) -.070(14) C29 .058(13) .33(5) .12(3) -.007(18) .025(15) -.12(3) Cl4 .261(10) .110(5) .172(7) -.012(6) .147(7) -.019(5) Cl5 .170(7) .272(11) .102(5) -.086(7) -.020(5) .021(6) 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 Re1 O3 . 1.679(4) yes Re1 O2 . 1.971(4) yes Re1 O1 . 1.984(3) yes Re1 N2 . 2.136(4) yes Re1 N1 . 2.144(4) yes Re1 Cl1 . 2.3650(10) yes S1 C7 . 1.726(5) yes S1 C13 . 1.728(5) yes S2 C26 . 1.720(6) yes S2 C20 . 1.732(5) yes O1 C1 . 1.337(6) no O2 C14 . 1.333(6) no N1 C7 . 1.340(6) no N1 C8 . 1.409(6) no N2 C20 . 1.314(7) no N2 C21 . 1.406(6) no C1 C6 . 1.390(7) no C1 C2 . 1.398(7) no C2 C3 . 1.384(9) no C2 H2 . .9300 no C3 C4 . 1.369(9) no C3 H3 . .9300 no C4 C5 . 1.360(8) no C4 H4 . .9300 no C5 C6 . 1.405(7) no C5 H5 . .9300 no C6 C7 . 1.450(7) no C8 C9 . 1.388(7) no C8 C13 . 1.395(7) no C9 C10 . 1.371(8) no C9 H9 . .9300 no C10 C11 . 1.379(9) no C10 H10 . .9300 no C11 C12 . 1.374(8) no C11 H11 . .9300 no C12 C13 . 1.383(8) no C12 H12 . .9300 no C14 C15 . 1.401(7) no C14 C19 . 1.421(7) no C15 C16 . 1.367(9) no C15 H15 . .9300 no C16 C17 . 1.373(9) no C16 H16 . .9300 no C17 C18 . 1.371(8) no C17 H17 . .9300 no C18 C19 . 1.394(8) no C18 H18 . .9300 no C19 C20 . 1.457(7) no C21 C26 . 1.376(7) no C21 C22 . 1.394(7) no C22 C23 . 1.388(8) no C22 H22 . .9300 no C23 C24 . 1.386(9) no C23 H23 . .9300 no C24 C25 . 1.377(9) no C24 H24 . .9300 no C25 C26 . 1.411(7) no C25 H25 . .9300 no C27 Cl3 . 1.593(10) no C27 Cl2 . 1.798(12) no C27 H27A . .9700 no C27 H27B . .9700 no C28 Cl4 . 1.33(3) no C28 Cl5 . 2.20(2) no C29 Cl4 . 1.49(3) no C29 Cl5 . 1.57(2) no