#------------------------------------------------------------------------------ #$Date: 2010-01-30 14:59:17 +0100 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: svn://www.crystallography.net/cod/cif/2/2011439.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_2011439 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2000 _journal_volume 56 _journal_page_first e426 _journal_page_last e428 _publ_section_title ; Two 2,5-bis(2-pyridinyl)-1,3,4-oxadiazole--metal complexes (M = Cu and Ni) ; _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 'Gueddi, A.' 'Mernari, B.' 'Giorgi, M.' 'Pierrot, M.' _chemical_formula_moiety 'C24 H20 Cu1 N8 O4 2+, 2 C F3 S O3 1-' _chemical_formula_sum 'C26 H20 Cu F6 N8 O10 S2' _[local]_cod_chemical_formula_sum_orig 'C26 H20 Cu1 F6 N8 O10 S2' _chemical_formula_iupac '[Cu (C12 H8 N4 O)2 (H2 O)2] (C F3 S O3)2' _chemical_formula_weight 846.15 _symmetry_cell_setting 'Monoclinic' loop_ _symmetry_equiv_pos_as_xyz '+X,+Y,+Z' '-X,-Y,-Z' '-X,+Y+ 1/2,-Z+ 1/2' '+X,-Y+ 1/2,+Z+ 1/2' _cell_length_a 13.5897(5) _cell_length_b 10.0316(4) _cell_length_c 22.6240(10) _cell_angle_alpha 90 _cell_angle_beta 147.261(3) _cell_angle_gamma 90 _cell_volume 1668.0(3) _cell_formula_units_Z 2 _cell_measurement_temperature 298 _exptl_crystal_density_diffrn 1.685 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_occupancy Cu1 1.0000(3) .5000(2) .50000(16) .08456(9) Uij 1.00 O4 .88392(7) .26501(5) .57921(4) .0841(3) Uij 1.00 O19 .69698(8) .56133(6) .34268(5) .1149(4) Uij 1.00 N1 .92817(9) .34318(6) .51247(5) .0768(4) Uij 1.00 N2 .86069(9) .21457(6) .47217(5) .0898(4) Uij 1.00 N7 1.03524(8) .58187(6) .60042(5) .0704(4) Uij 1.00 N13 .74169(11) .02811(7) .54208(6) .1321(5) Uij 1.00 C5 .93850(11) .36881(7) .57385(6) .0729(4) Uij 1.00 C3 .83674(11) .17214(7) .51331(6) .0780(5) Uij 1.00 C6 .99967(10) .49651(8) .62737(6) .0714(5) Uij 1.00 C8 1.09227(12) .70333(8) .64321(7) .0944(5) Uij 1.00 C9 1.11811(13) .74222(9) .71454(8) .1114(6) Uij 1.00 C10 1.08246(14) .65414(9) .74097(8) .1243(6) Uij 1.00 C11 1.02302(13) .52982(8) .69742(7) .1076(5) Uij 1.00 C12 .76331(11) .04330(7) .49486(7) .0784(4) Uij 1.00 C14 .66667(16) -.08712(10) .52078(9) .1560(8) Uij 1.00 C15 .61301(14) -.18473(9) .45611(9) .1281(6) Uij 1.00 C16 .63885(16) -.16700(9) .41041(9) .1445(7) Uij 1.00 C17 .71696(14) -.04974(8) .43012(8) .1212(6) Uij 1.00 H8 1.1217(11) .7529(8) .6280(6) .0500(7) Uiso 1.00 H9 1.1613(11) .8179(8) .7442(7) .0500(7) Uiso 1.00 H10 1.1198(10) .6758(7) .8026(6) 0(5) Uiso 1.00 H11 .9888(11) .4706(8) .7062(6) .0500(7) Uiso 1.00 H14 .6549(11) -.0938(7) .5550(6) 0(3) Uiso 1.00 H15 .5553(3) -.2631(2) .44249(16) .0500(7) Uiso 1.00 H16 .6065(3) -.2373(2) .36690(16) .0500(7) Uiso 1.00 H17 .732347 -.036731 .396240 .050000 Uiso 1.00 H19A .6226(3) .5319(2) .33417(16) .0500(7) Uiso 1.00 H19B .644975 .631429 .291909 .050000 Uiso 1.00 S20 .37858(4) .38621(3) .29278(2) .11292(17) Uij 1.00 F32 .3724(2) .50027(16) .39320(12) .0784(4) Uiso .44 F39 .5129(3) .29317(18) .45801(16) .0754(6) Uiso .41 O21 .5490(3) .4675(2) .37437(16) .0655(5) Uiso .41 O24 .2115(2) .45422(17) .19804(12) .0625(4) Uiso .60 C30 .38942(16) .36836(12) .37608(10) .1293(8) Uij 1.00 F31 .5072(6) .5073(4) .4360(3) .1422(11) Uiso .24 F33 .2989(2) .43978(19) .36146(13) .0798(4) Uiso .44 F34 .2520(3) .3407(2) .33626(15) .0940(5) Uiso .41 F35 .2481(3) .2661(2) .31740(14) .0786(5) Uiso .36 F50 .5468(2) .33319(15) .47854(12) .0740(5) Uiso .52 O22 .4969(4) .5165(3) .3475(2) .0763(9) Uiso .27 O23 .2763(8) .5090(6) .2261(5) .0922(17) Uiso .14 O25 .2063(5) .4013(3) .1878(3) .0791(11) Uiso .25 O26 .5352(3) .3929(3) .3441(2) .0677(6) Uiso .29 O27 .4690(5) .3028(4) .3000(3) .0766(9) Uiso .24 O28 .4158(4) .2589(2) .29189(19) .0917(6) Uiso .42 O29 .3251(4) .2289(3) .2642(2) .1055(8) Uiso .35 F36 .3161(6) .2120(4) .3286(3) .1097(13) Uiso .18 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 Cu1 .05604(9) .03569(7) .04817(8) -.00915(7) .04809(8) -.00507(7) O4 .0547(4) .0366(3) .0471(3) -.0074(2) .0461(3) -.0020(2) O19 .0585(4) .0716(4) .0663(4) .0057(3) .0534(4) .0178(3) N1 .0472(4) .0374(4) .0428(4) -.0066(3) .0400(4) -.0042(3) N2 .0573(5) .0389(4) .0508(4) -.0049(3) .0484(4) -.0009(3) N7 .0419(4) .0343(3) .0405(4) -.0055(3) .0365(4) -.0043(3) N13 .0909(6) .0428(5) .0781(5) -.0145(4) .0780(6) -.0069(4) C5 .0442(5) .0377(4) .0402(5) -.0035(3) .0374(5) .0013(3) C3 .0492(5) .0365(4) .0428(5) -.0028(4) .0408(5) .0002(4) C6 .0426(5) .0391(4) .0394(4) -.0048(4) .0366(4) -.0020(4) C8 .0586(6) .0453(5) .0528(5) -.0083(4) .0497(5) -.0047(4) C9 .0721(7) .0436(5) .0629(6) -.0144(5) .0594(6) -.0166(5) C10 .0845(7) .0562(6) .0669(6) -.0112(5) .0699(7) -.0109(5) C11 .0713(6) .0476(6) .0599(6) -.0061(4) .0603(6) -.0027(4) C12 .0474(5) .0331(4) .0447(5) -.0023(3) .0392(5) .0031(3) C14 .1010(9) .0571(6) .0951(9) -.0167(6) .0902(9) -.0044(6) C15 .0733(8) .0455(6) .0786(7) -.0179(5) .0628(7) -.0053(5) C16 .0938(9) .0475(6) .0810(8) -.0183(5) .0736(8) -.0217(5) C17 .0813(7) .0470(5) .0670(6) -.0087(5) .0663(7) -.0077(4) S20 .05818(18) .0833(2) .06017(17) .00497(14) .05187(17) -.00015(14) C30 .0577(8) .0894(9) .0721(8) .0134(6) .0505(8) .0163(7) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Cu1 O19 . . 2.3125(6) y Cu1 N7 . . 2.0579(5) y Cu1 N1 . . 1.9926(5) y O4 C5 . . 1.3418(9) y O4 C3 . . 1.3762(9) y N1 N2 . . 1.3894(9) y N1 C5 . . 1.2986(10) y N2 C3 . . 1.2895(10) y N7 C6 . . 1.3545(10) y N7 C8 . . 1.3268(10) y N13 C12 . . 1.3338(11) y N13 C14 . . 1.3347(13) y C5 C6 . . 1.4509(11) y C3 C12 . . 1.4629(10) y C6 C11 . . 1.3704(11) y C8 C9 . . 1.3880(13) y C9 C10 . . 1.3640(13) y C10 C11 . . 1.3564(12) y C12 C17 . . 1.3642(12) y C14 C15 . . 1.3552(15) y C15 C16 . . 1.355(2) y C16 C17 . . 1.3830(13) y _cod_database_code 2011439