#------------------------------------------------------------------------------ #$Date: 2011-09-17 23:27:16 +0300 (Sat, 17 Sep 2011) $ #$Revision: 26029 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2012600.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_2012600 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2002 _journal_volume 58 _journal_page_first m193 _journal_page_last m196 _publ_section_title ; Three heterotrinuclear Schiff-base complexes of nickel(II) with cobalt(II), copper(II) and manganese(II) ; _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _[local]_cod_cif_authors_sg_H-M 'P 21/n' loop_ _publ_author_name 'Ercan, Filiz' 'Atakol, Orhan' 'Ar\?ic\?i, Cengiz' 'Svoboda, Ingrid' 'Fuess, Hartmut' _chemical_formula_moiety 'C44 H54 Mn N8 Ni2 O10' _chemical_formula_sum 'C44 H54 Mn N8 Ni2 O10' _chemical_formula_iupac '[Mn Ni2 (N O2)2 (C19 H22 N2 O2)2 (C3 H7 N O)2]' _chemical_formula_weight 1027.42 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 11.009(2) _cell_length_b 10.2060(8) _cell_length_c 21.216(2) _cell_angle_alpha 90 _cell_angle_beta 101.247(7) _cell_angle_gamma 90 _cell_volume 2338.0(5) _cell_formula_units_Z 2 _cell_measurement_temperature 298(2) _exptl_crystal_density_diffrn 1.459 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 C1 -.0537(2) .1361(3) .12894(12) .0377(5) Ueq . . C C2 -.1696(3) .1873(3) .10123(14) .0477(7) Ueq . . C H2 -.189(3) .189(3) .0571(15) .057 Uiso . . H C3 -.2468(3) .2419(4) .13784(16) .0577(8) Ueq . . C H3 -.323(3) .288(3) .1146(13) .049(8) Uiso . . H C4 -.2129(3) .2445(4) .20438(17) .0700(10) Ueq . . C H4 -.271(4) .282(4) .2283(18) .084 Uiso . . H C5 -.1000(3) .1952(4) .23257(15) .0645(9) Ueq . . C H5 -.077(3) .202(4) .2790(17) .077 Uiso . . H C6 -.0167(2) .1435(3) .19667(12) .0431(6) Ueq . . C C7 .1031(3) .1016(3) .23273(12) .0458(7) Ueq . . C H7 .106(3) .105(3) .2740(15) .055 Uiso . . H C8 .3056(3) .0240(4) .25926(13) .0487(7) Ueq . . C H8A .294(3) .048(3) .3002(17) .058 Uiso . . H H8B .310(3) -.075(3) .2566(15) .058 Uiso . . H C9 .4289(3) .0767(3) .24806(12) .0450(6) Ueq . . C C10 .4652(3) .0136(3) .18901(13) .0479(7) Ueq . . C H10A .451(3) -.078(3) .1915(15) .057 Uiso . . H H10B .549(3) .032(3) .1876(15) .057 Uiso . . H C11 .4470(2) .0891(3) .08319(13) .0415(6) Ueq . . C H11 .538(3) .083(3) .0898(14) .050 Uiso . . H C12 .3942(2) .1324(3) .01821(12) .0388(5) Ueq . . C C13 .4766(3) .1853(3) -.01760(14) .0495(7) Ueq . . C H13 .560(3) .192(3) .0018(14) .059 Uiso . . H C14 .4388(3) .2277(3) -.07933(15) .0572(8) Ueq . . C H14 .500(3) .256(3) -.1034(16) .069 Uiso . . H C15 .3145(3) .2153(4) -.10770(14) .0577(8) Ueq . . C H15 .288(3) .248(3) -.1510(17) .069 Uiso . . H C16 .2315(3) .1611(3) -.07459(13) .0472(7) Ueq . . C H16 .146(3) .152(3) -.0935(14) .057 Uiso . . H C17 .2678(2) .1192(3) -.01126(11) .0354(5) Ueq . . C C18 .1683(3) .3350(3) .06544(15) .0529(7) Ueq . . C H18 .092(3) .305(3) .0453(16) .063 Uiso . . H C19 .3363(5) .4816(4) .0698(2) .0976(15) Ueq . . C H19A .3573 .5555 .0461 .117 Uiso . . H H19B .3958 .4130 .0694 .117 Uiso . . H H19C .3367 .5073 .1134 .117 Uiso . . H C20 .1559(6) .4952(5) -.0187(2) .127(2) Ueq . . C H20A .2051 .5671 -.0287 .153 Uiso . . H H20B .0757 .5267 -.0144 .153 Uiso . . H H20C .1468 .4314 -.0525 .153 Uiso . . H C21 .4306(3) .2252(4) .24425(16) .0551(8) Ueq . . C H21A .378(3) .253(3) .2115(17) .066 Uiso . . H H21B .414(3) .265(3) .2812(17) .066 Uiso . . H H21C .512(3) .261(3) .2405(16) .066 Uiso . . H C22 .5263(4) .0339(5) .30714(17) .0660(9) Ueq . . C H22A .508(4) .087(4) .3416(19) .079 Uiso . . H H22B .519(4) -.053(4) .3123(19) .079 Uiso . . H H22C .607(4) .064(4) .3034(19) .079 Uiso . . H N1 .1969(2) .0648(2) .21077(9) .0385(5) Ueq . . N N2 .38940(19) .0566(2) .12700(10) .0372(5) Ueq . . N N3 .1776(2) -.1397(2) .10145(11) .0478(6) Ueq . . N N4 .2163(3) .4355(3) .04107(14) .0658(8) Ueq . . N O1 .21634(18) .27722(19) .11464(9) .0493(5) Ueq . . O O2 .01728(16) .08439(19) .09301(8) .0420(4) Ueq . . O O3 .18599(16) .06902(18) .01938(8) .0404(4) Ueq . . O O4 .08938(19) -.17680(19) .05540(9) .0530(5) Ueq . . O O5 .2423(3) -.2243(2) .12945(12) .0741(7) Ueq . . O Ni .20295(3) .06525(3) .116356(14) .03349(11) Ueq . . Ni Mn .0000 .0000 .0000 .03603(15) Ueq . . Mn 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 C1 .0315(12) .0452(14) .0379(13) -.0053(11) .0107(10) -.0108(11) C C2 .0379(14) .0614(18) .0438(15) -.0059(14) .0078(12) -.0078(13) C C3 .0355(15) .074(2) .0638(19) -.0156(17) .0108(14) -.0033(15) C C4 .0432(17) .109(3) .062(2) -.027(2) .0214(15) .0004(18) C C5 .0479(17) .106(3) .0431(16) -.0173(18) .0176(13) -.0084(18) C C6 .0384(13) .0585(17) .0342(13) -.0073(12) .0116(11) -.0078(13) C C7 .0489(16) .0640(19) .0259(12) -.0041(12) .0103(11) -.0083(14) C C8 .0489(16) .0641(19) .0301(13) .0068(13) .0004(12) .0009(14) C C9 .0406(14) .0596(17) .0304(13) -.0004(12) -.0039(11) .0020(13) C C10 .0414(15) .0590(18) .0396(14) .0049(14) -.0013(12) .0078(14) C C11 .0312(13) .0494(16) .0428(14) -.0054(12) .0048(11) -.0030(11) C C12 .0361(13) .0440(14) .0373(13) -.0045(12) .0095(10) -.0043(11) C C13 .0389(15) .0637(19) .0478(16) -.0062(14) .0134(12) -.0121(13) C C14 .0556(18) .072(2) .0504(17) -.0008(16) .0262(14) -.0195(16) C C15 .0561(18) .080(2) .0396(15) .0091(15) .0151(13) -.0077(16) C C16 .0420(15) .0646(19) .0350(13) .0028(13) .0077(11) -.0081(14) C C17 .0357(13) .0404(13) .0313(12) -.0046(11) .0100(10) -.0064(11) C C18 .0606(19) .0424(16) .0508(17) -.0031(13) -.0009(14) .0029(14) C C19 .117(4) .067(3) .121(4) -.012(3) .053(3) -.025(3) C C20 .210(7) .085(3) .080(3) .038(3) .012(4) .027(4) C C21 .0477(18) .064(2) .0483(17) -.0057(15) -.0030(14) -.0061(15) C C22 .058(2) .090(3) .0418(17) .0014(18) -.0110(15) .009(2) C N1 .0405(12) .0476(13) .0265(10) .0019(9) .0041(9) -.0060(10) N N2 .0345(11) .0444(12) .0308(10) -.0037(9) .0022(8) .0004(9) N N3 .0568(14) .0453(14) .0449(13) .0039(11) .0187(11) -.0006(12) N N4 .098(2) .0442(15) .0553(16) .0053(12) .0159(15) -.0022(15) N O1 .0561(12) .0447(11) .0426(10) .0006(9) -.0017(9) -.0024(9) O O2 .0337(9) .0605(12) .0317(9) -.0097(8) .0064(7) -.0019(8) O O3 .0350(9) .0585(12) .0277(8) .0014(8) .0059(7) -.0133(8) O O4 .0602(13) .0479(11) .0495(11) -.0040(9) .0072(10) -.0116(10) O O5 .0841(17) .0610(15) .0716(15) .0091(13) .0013(13) .0055(13) O Ni .03218(17) .04194(19) .02571(16) -.00051(13) .00412(12) -.00366(14) Ni Mn .0326(3) .0489(3) .0261(3) -.0056(2) .0046(2) -.0109(2) Mn 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 Ni Mn . . 3.0624(8) yes C1 O2 . . 1.304(3) no C1 C2 . . 1.398(4) no C1 C6 . . 1.417(3) no C2 C3 . . 1.376(4) no C2 H2 . . .92(3) no C3 C4 . . 1.388(5) no C3 H3 . . 1.00(3) no C4 C5 . . 1.366(5) no C4 H4 . . .97(4) no C5 C6 . . 1.404(4) no C5 H5 . . .97(4) no C6 C7 . . 1.453(4) no C7 N1 . . 1.270(4) no C7 H7 . . .87(3) no C8 N1 . . 1.478(3) no C8 C9 . . 1.521(4) no C8 H8A . . .93(3) no C8 H8B . . 1.02(3) no C9 C21 . . 1.518(5) no C9 C10 . . 1.529(4) no C9 C22 . . 1.545(4) no C10 N2 . . 1.480(3) no C10 H10A . . .95(3) no C10 H10B . . .95(3) no C11 N2 . . 1.267(3) no C11 C12 . . 1.457(4) no C11 H11 . . .99(3) no C12 C13 . . 1.400(4) no C12 C17 . . 1.416(3) no C13 C14 . . 1.365(4) no C13 H13 . . .93(3) no C14 C15 . . 1.389(4) no C14 H14 . . .97(3) no C15 C16 . . 1.373(4) no C15 H15 . . .97(3) no C16 C17 . . 1.392(3) no C16 H16 . . .95(3) no C17 O3 . . 1.313(3) no C18 O1 . . 1.225(3) no C18 N4 . . 1.306(4) no C18 H18 . . .91(3) no C19 N4 . . 1.422(5) no C19 H19A . . .9600 no C19 H19B . . .9600 no C19 H19C . . .9600 no C20 N4 . . 1.446(5) no C20 H20A . . .9600 no C20 H20B . . .9600 no C20 H20C . . .9600 no C21 H21A . . .86(4) no C21 H21B . . .93(4) no C21 H21C . . .99(4) no C22 H22A . . .96(4) no C22 H22B . . .90(4) no C22 H22C . . .95(4) no N1 Ni . . 2.017(2) yes N2 Ni . . 2.023(2) yes N3 O5 . . 1.200(3) no N3 O4 . . 1.293(3) no N3 Ni . . 2.125(3) yes O1 Ni . . 2.169(2) yes O2 Ni . . 2.0167(18) yes O2 Mn . . 2.1274(16) yes O3 Ni . . 2.0296(16) yes O3 Mn . . 2.1283(17) yes Mn O2 . 3 2.1274(16) ? Mn O3 . 3 2.1283(17) ? Mn O4 . . 2.270(3) yes _cod_database_code 2012600