#------------------------------------------------------------------------------ #$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $ #$Revision: 26029 $ #$URL: svn://www.crystallography.net/cod/cif/2/2200495.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_2200495 _journal_name_full 'Acta Crystallographica, Section E' _journal_year 2001 _journal_volume 57 _journal_page_first m283 _journal_page_last m285 _publ_section_title ; Bis{(\m-acetato)(N,N'-dimethylformamide)[\m-bis(salicylidene)-1,3- propanediaminato]nickel(II)}copper(II) ; loop_ _publ_author_name 'Ar\?ic\?i, Cengiz' '\"Ulk\"u, Din\,cer ' 'Tahir, M. Nawaz' 'Atakol, Orhan' _chemical_formula_moiety 'C44 H52 Cu N6 Ni2 O10' _chemical_formula_sum 'C44 H52 Cu N6 Ni2 O10' _chemical_formula_iupac '[Cu Ni2 (C17 H16 N2 O2)2 (C2 H3 O2)2 (C3 H7 N O)2]' _chemical_formula_weight 1005.88 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_space_group_name_Hall '-P 1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 9.5802(12) _cell_length_b 10.6920(13) _cell_length_c 12.2069(11) _cell_angle_alpha 112.203(3) _cell_angle_beta 101.145(5) _cell_angle_gamma 90.376(3) _cell_volume 1131.5(2) _cell_formula_units_Z 1 _cell_measurement_temperature 301(2) _exptl_crystal_density_diffrn 1.476 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_calc_flag _atom_site_calc_attached_atom _atom_site_type_symbol Cu .5000 .0000 .5000 .02907(13) Ueq . . Cu Ni .70801(4) -.09668(4) .66884(3) .02955(12) Ueq . . Ni N1 .8975(3) -.0060(3) .7809(2) .0351(5) Ueq . . N N2 .7223(3) -.2796(2) .6795(2) .0348(5) Ueq . . N N3 .5103(3) .1376(3) .9489(2) .0469(7) Ueq . . N O1 .6637(2) .08068(19) .65178(18) .0339(4) Ueq . . O O2 .5113(2) -.1553(2) .56369(18) .0342(4) Ueq . . O O3 .3439(2) .0838(2) .59676(18) .0385(5) Ueq . . O O4 .1925(2) .1570(2) .47378(19) .0407(5) Ueq . . O O5 .6266(2) -.0279(2) .8354(2) .0445(5) Ueq . . O C1 .6988(3) .1994(3) .7411(3) .0327(6) Ueq . . C C2 .6134(4) .3075(3) .7480(3) .0439(7) Ueq . . C C3 .6473(4) .4324(3) .8426(3) .0536(9) Ueq . . C C4 .7689(4) .4561(3) .9323(3) .0569(9) Ueq . . C C5 .8564(4) .3537(3) .9264(3) .0485(8) Ueq . . C C6 .8231(3) .2239(3) .8340(3) .0368(7) Ueq . . C C7 .9199(3) .1222(3) .8398(3) .0386(7) Ueq . . C C8 1.0111(3) -.0911(4) .7999(3) .0473(8) Ueq . . C C9 .9556(4) -.2107(4) .8226(3) .0510(9) Ueq . . C C10 .8632(3) -.3219(3) .7130(3) .0460(8) Ueq . . C C11 .6132(3) -.3627(3) .6549(3) .0385(7) Ueq . . C C12 .4650(3) -.3429(3) .6168(3) .0361(6) Ueq . . C C13 .3612(4) -.4343(3) .6204(3) .0475(8) Ueq . . C C14 .2176(4) -.4261(4) .5857(3) .0529(9) Ueq . . C C15 .1736(4) -.3280(4) .5413(3) .0498(8) Ueq . . C C16 .2714(3) -.2385(3) .5330(3) .0408(7) Ueq . . C C17 .4191(3) -.2416(3) .5717(3) .0332(6) Ueq . . C C18 .2319(3) .1337(3) .5678(3) .0404(7) Ueq . . C C19 .1309(5) .1673(7) .6537(4) .0966(19) Ueq . . C C20 .5242(3) .0411(3) .8461(3) .0421(7) Ueq . . C C21 .6226(4) .1801(4) 1.0550(3) .0638(11) Ueq . . C C22 .3870(6) .2149(6) .9553(5) .1008(19) Ueq . . C H2 .5306 .2944 .6863 .053 Uiso . . H H3 .5864 .5029 .8462 .064 Uiso . . H H4 .7915 .5422 .9973 .068 Uiso . . H H5 .9418 .3710 .9863 .058 Uiso . . H H7 1.0103 .1543 .8934 .046 Uiso . . H H8A 1.0867 -.0356 .8700 .057 Uiso . . H H8B 1.0542 -.1252 .7276 .057 Uiso . . H H9A 1.0384 -.2513 .8544 .061 Uiso . . H H9B .8993 -.1763 .8864 .061 Uiso . . H H10A .9113 -.3461 .6438 .055 Uiso . . H H10B .8523 -.4037 .7313 .055 Uiso . . H H11 .6314 -.4466 .6625 .046 Uiso . . H H13 .3914 -.5039 .6478 .057 Uiso . . H H14 .1496 -.4867 .5919 .064 Uiso . . H H15 .0744 -.3222 .5163 .060 Uiso . . H H16 .2384 -.1735 .5006 .049 Uiso . . H H19A .1713 .1452 .7236 .145 Uiso . . H H19B .0388 .1143 .6120 .145 Uiso . . H H19C .1170 .2642 .6811 .145 Uiso . . H H20 .4508 .0242 .7763 .050 Uiso . . H H21A .5920 .2524 1.1214 .096 Uiso . . H H21B .7079 .2141 1.0381 .096 Uiso . . H H21C .6448 .1030 1.0782 .096 Uiso . . H H22A .3955 .2816 1.0381 .151 Uiso . . H H22B .3004 .1536 .9325 .151 Uiso . . H H22C .3815 .2618 .8997 .151 Uiso . . 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 _atom_site_aniso_type_symbol Cu .0288(2) .0302(3) .0287(2) .0140(2) .00190(18) .00402(19) Cu Ni .0290(2) .0301(2) .0306(2) .01298(15) .00597(14) .00510(14) Ni N1 .0303(12) .0404(14) .0333(12) .0138(11) .0044(10) .0064(10) N N2 .0376(13) .0356(13) .0351(13) .0173(11) .0088(10) .0106(11) N N3 .0506(16) .0448(16) .0419(15) .0109(13) .0139(13) .0125(13) N O1 .0350(10) .0290(10) .0332(10) .0104(8) .0001(8) .0026(8) O O2 .0296(10) .0324(10) .0423(11) .0192(9) .0016(8) -.0003(8) O O3 .0377(11) .0446(12) .0349(11) .0171(9) .0078(9) .0075(9) O O4 .0400(11) .0501(13) .0383(11) .0211(10) .0140(9) .0139(10) O O5 .0464(12) .0489(13) .0442(12) .0199(10) .0194(10) .0152(10) O C1 .0372(15) .0290(14) .0329(14) .0129(12) .0079(12) -.0019(12) C C2 .0494(18) .0352(17) .0446(18) .0162(14) .0025(14) .0045(14) C C3 .068(2) .0323(17) .054(2) .0122(15) .0078(18) .0118(16) C C4 .075(3) .0314(17) .050(2) .0039(15) .0040(18) .0019(17) C C5 .053(2) .0428(19) .0417(18) .0119(15) -.0002(15) -.0069(15) C C6 .0404(16) .0343(16) .0350(16) .0131(13) .0070(13) -.0005(13) C C7 .0329(15) .0474(18) .0316(15) .0139(13) .0015(12) -.0021(13) C C8 .0344(16) .052(2) .0489(19) .0158(16) .0024(14) .0101(14) C C9 .0475(19) .059(2) .0489(19) .0282(17) .0012(15) .0161(16) C C10 .0426(17) .0436(18) .058(2) .0262(16) .0101(15) .0149(14) C C11 .0494(18) .0332(15) .0399(16) .0195(13) .0141(14) .0098(13) C C12 .0408(16) .0332(15) .0357(15) .0125(12) .0134(12) .0019(12) C C13 .059(2) .0390(18) .0504(19) .0212(15) .0179(16) .0002(15) C C14 .051(2) .049(2) .058(2) .0172(17) .0174(17) -.0130(16) C C15 .0385(17) .052(2) .055(2) .0147(17) .0128(15) -.0039(15) C C16 .0359(16) .0384(17) .0470(18) .0159(14) .0076(13) .0002(13) C C17 .0366(15) .0301(14) .0312(14) .0088(12) .0100(12) -.0003(12) C C18 .0410(17) .0494(18) .0345(16) .0181(14) .0124(13) .0083(14) C C19 .076(3) .182(6) .072(3) .077(4) .045(3) .067(4) C C20 .0444(18) .0463(18) .0356(16) .0144(14) .0116(14) .0074(15) C C21 .069(3) .070(3) .0406(19) .0088(18) .0090(18) -.009(2) C C22 .089(4) .100(4) .089(4) .006(3) .025(3) .054(3) C 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 Cu Ni . . 3.0556(5) yes Cu O1 2_656 . 2.0705(19) no Cu O1 . . 2.0705(19) yes Cu O2 . . 2.0782(19) yes Cu O2 2_656 . 2.0782(19) no Cu O3 2_656 . 2.082(2) no Cu O3 . . 2.082(2) yes Ni N1 . . 2.030(2) yes Ni N2 . . 2.012(2) yes Ni O2 . . 2.0082(19) yes Ni O1 . . 2.024(2) yes Ni O4 2_656 . 2.039(2) yes Ni O5 . . 2.186(2) yes O4 Ni . 2_656 2.039(2) no C1 O1 . . 1.311(3) no C1 C2 . . 1.407(4) no C1 C6 . . 1.422(4) no C2 C3 . . 1.380(5) no C2 H2 . . .95 no C3 C4 . . 1.384(5) no C3 H3 . . .95 no C4 C5 . . 1.372(5) no C4 H4 . . .95 no C5 C6 . . 1.404(4) no C5 H5 . . .95 no C6 C7 . . 1.447(4) no C7 N1 . . 1.278(4) no C7 H7 . . .95 no C8 N1 . . 1.463(4) no C8 C9 . . 1.521(5) no C8 H8A . . .99 no C8 H8B . . .99 no C9 C10 . . 1.521(5) no C9 H9A . . .99 no C9 H9B . . .99 no C10 N2 . . 1.459(4) no C10 H10A . . .99 no C10 H10B . . .99 no C11 N2 . . 1.280(4) no C11 C12 . . 1.449(4) no C11 H11 . . .95 no C12 C13 . . 1.408(4) no C12 C17 . . 1.426(4) no C13 C14 . . 1.372(5) no C13 H13 . . .95 no C14 C15 . . 1.384(5) no C14 H14 . . .95 no C15 C16 . . 1.379(4) no C15 H15 . . .95 no C16 C17 . . 1.408(4) no C16 H16 . . .95 no C17 O2 . . 1.316(3) no C18 O3 . . 1.250(4) no C18 O4 . . 1.253(4) no C18 C19 . . 1.509(5) no C19 H19A . . .98 no C19 H19B . . .98 no C19 H19C . . .98 no C20 O5 . . 1.229(4) no C20 N3 . . 1.321(4) no C20 H20 . . .95 no C21 N3 . . 1.433(5) no C21 H21A . . .98 no C21 H21B . . .98 no C21 H21C . . .98 no C22 N3 . . 1.444(5) no C22 H22A . . .98 no C22 H22B . . .98 no C22 H22C . . .98 no _cod_database_code 2200495