#------------------------------------------------------------------------------ #$Date: 2011-09-17 23:27:16 +0300 (Sat, 17 Sep 2011) $ #$Revision: 26029 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2012598.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_2012598 _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 Co N8 Ni2 O10' _chemical_formula_sum 'C44 H54 Co N8 Ni2 O10' _chemical_formula_iupac '[Co Ni2 (N O2)2 (C19 H22 N2 O2)2 (C3 H7 N O)2]' _chemical_formula_weight 1031.30 _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 10.942(2) _cell_length_b 10.2230(10) _cell_length_c 21.092(2) _cell_angle_alpha 90 _cell_angle_beta 101.240(10) _cell_angle_gamma 90 _cell_volume 2314.1(5) _cell_formula_units_Z 2 _cell_measurement_temperature 299(2) _exptl_crystal_density_diffrn 1.480 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 .7374(2) .1165(3) .01305(11) .0343(6) Ueq . . C C2 .7751(3) .1600(3) .07677(13) .0443(7) Ueq . . C C3 .6927(3) .2168(4) .10956(14) .0554(8) Ueq . . C C4 .5679(3) .2306(4) .08127(15) .0572(9) Ueq . . C C5 .5292(3) .1865(3) .01973(15) .0497(8) Ueq . . C C6 .6103(2) .1310(3) -.01640(12) .0380(6) Ueq . . C C7 .5561(3) .0868(3) -.08138(12) .0393(6) Ueq . . C C8 .5366(3) .0090(3) -.18772(12) .0470(7) Ueq . . C H8A .4502 .0294 -.1875 .056 Uiso . . H H8B .5436 -.0852 -.1910 .056 Uiso . . H C9 .5729(3) .0722(3) -.24754(12) .0448(7) Ueq . . C C10 .6976(3) .0194(3) -.25826(13) .0509(8) Ueq . . C H10A .6941 -.0754 -.2584 .061 Uiso . . H H10B .7095 .0472 -.3006 .061 Uiso . . H C11 .9018(3) .0987(3) -.23105(13) .0457(8) Ueq . . C C12 1.0210(3) .1407(3) -.19433(12) .0431(7) Ueq . . C C13 1.1045(3) .1944(4) -.22998(15) .0621(10) Ueq . . C C14 1.2170(3) .2442(4) -.20059(17) .0698(11) Ueq . . C C15 1.2502(3) .2411(4) -.13426(17) .0578(9) Ueq . . C C16 1.1732(3) .1851(3) -.09762(14) .0465(7) Ueq . . C C17 1.0578(2) .1329(3) -.12626(12) .0376(6) Ueq . . C C18 .8330(3) .3322(3) -.06480(15) .0522(8) Ueq . . C C19 .6636(4) .4792(4) -.0707(2) .0912(14) Ueq . . C H19A .6420 .5533 -.0472 .109 Uiso . . H H19B .6035 .4109 -.0705 .109 Uiso . . H H19C .6641 .5046 -.1145 .109 Uiso . . H C20 .8439(6) .4947(5) .0188(2) .117(2) Ueq . . C H20A .7937 .5664 .0283 .140 Uiso . . H H20B .9245 .5265 .0146 .140 Uiso . . H H20C .8532 .4319 .0533 .140 Uiso . . H C21 .5712(3) .2185(4) -.24332(17) .0535(9) Ueq . . C C22 .4770(4) .0283(5) -.30661(17) .0656(11) Ueq . . C N1 .6139(2) .0524(2) -.12601(10) .0382(5) Ueq . . N N2 .8068(2) .0611(2) -.20985(10) .0392(5) Ueq . . N N3 .8293(2) -.1412(3) -.09816(11) .0447(6) Ueq . . N N4 .7841(3) .4331(3) -.04106(12) .0630(8) Ueq . . N O1 .78600(19) .2727(2) -.11392(9) .0476(5) Ueq . . O O2 .81824(16) .06480(19) -.01796(8) .0392(4) Ueq . . O O3 .98536(16) .07896(19) -.09073(8) .0395(4) Ueq . . O O4 1.08137(19) .17210(19) .05094(8) .0467(5) Ueq . . O O5 .7680(2) -.2304(3) -.12502(11) .0718(7) Ueq . . O Ni .80003(3) .06113(4) -.115005(14) .03394(11) Ueq . . Ni Co 1.0000 .0000 .0000 .03373(14) Ueq . . Co H2 .858(3) .148(3) .0946(12) .040 Uiso . . H H3 .719(3) .245(3) .1482(14) .040 Uiso . . H H4 .510(3) .263(3) .1017(13) .040 Uiso . . H H5 .456(3) .193(3) .0048(13) .040 Uiso . . H H7 .465(3) .082(3) -.0890(12) .040 Uiso . . H H11 .903(2) .103(3) -.2747(13) .040 Uiso . . H H13 1.081(2) .197(3) -.2742(13) .040 Uiso . . H H14 1.271(3) .291(3) -.2226(13) .040 Uiso . . H H15 1.318(3) .285(3) -.1157(12) .040 Uiso . . H H16 1.196(2) .183(3) -.0544(13) .040 Uiso . . H H18 .908(3) .302(3) -.0419(13) .040 Uiso . . H H21A .624(3) .254(3) -.2095(14) .040 Uiso . . H H21B .501(3) .251(3) -.2394(13) .040 Uiso . . H H21C .592(3) .258(3) -.2784(14) .040 Uiso . . H H22A .495(3) .074(3) -.3413(14) .040 Uiso . . H H22B .479(3) -.066(3) -.3126(13) .040 Uiso . . H H22C .409(3) .051(3) -.3012(14) .040 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 C1 .0386(15) .0370(15) .0289(12) .0009(11) .0102(11) .0030(12) C C2 .0400(17) .060(2) .0334(14) -.0014(13) .0078(12) .0095(15) C C3 .058(2) .075(2) .0347(15) -.0117(16) .0134(14) .0074(18) C C4 .056(2) .072(2) .0496(18) -.0017(16) .0268(16) .0199(18) C C5 .0371(17) .069(2) .0448(16) .0061(15) .0114(13) .0128(16) C C6 .0354(15) .0433(16) .0368(13) .0048(12) .0106(11) .0045(13) C C7 .0298(14) .0478(18) .0397(14) .0039(12) .0052(12) .0027(13) C C8 .0412(17) .0590(19) .0372(14) -.0014(14) -.0013(12) -.0091(15) C C9 .0398(16) .061(2) .0299(13) -.0013(13) -.0029(11) -.0033(14) C C10 .0551(19) .065(2) .0289(13) -.0075(13) .0003(13) -.0024(16) C C11 .0490(18) .063(2) .0257(13) .0039(13) .0099(12) .0086(15) C C12 .0393(16) .0584(19) .0334(13) .0073(13) .0111(12) .0084(14) C C13 .047(2) .103(3) .0381(15) .0144(18) .0145(14) .0034(19) C C14 .045(2) .109(3) .061(2) .032(2) .0217(16) .001(2) C C15 .0370(18) .071(2) .065(2) .0129(18) .0084(16) -.0014(17) C C16 .0393(17) .059(2) .0397(15) .0082(14) .0050(13) .0033(14) C C17 .0336(15) .0444(16) .0359(13) .0065(12) .0100(11) .0099(13) C C18 .059(2) .0450(19) .0472(17) .0041(15) -.0015(15) -.0006(16) C C19 .107(4) .067(3) .112(4) .010(2) .051(3) .023(3) C C20 .196(6) .074(3) .075(3) -.032(3) .016(3) -.026(3) C C21 .045(2) .068(2) .0433(17) .0102(17) -.0005(15) .0032(17) C C22 .061(2) .085(3) .0427(18) .0005(18) -.0102(17) -.008(2) C N1 .0358(12) .0467(14) .0302(11) .0019(10) .0016(9) -.0021(11) N N2 .0418(13) .0479(14) .0266(10) -.0015(10) .0036(9) .0049(12) N N3 .0508(15) .0462(15) .0390(12) -.0043(11) .0137(11) .0005(13) N N4 .096(2) .0452(16) .0489(15) -.0044(13) .0162(15) .0021(16) N O1 .0540(13) .0444(12) .0402(10) -.0011(9) -.0009(9) .0023(10) O O2 .0348(10) .0573(12) .0258(8) -.0003(8) .0068(7) .0118(9) O O3 .0337(10) .0568(12) .0284(8) .0075(8) .0068(7) .0010(9) O O4 .0531(13) .0476(12) .0381(10) .0034(9) .0056(9) .0095(10) O O5 .0822(19) .0621(16) .0659(15) -.0120(13) .0012(13) -.0080(14) O Ni .03378(19) .0428(2) .02447(16) .00079(15) .00383(12) .00312(16) Ni Co .0333(3) .0436(3) .0240(2) .0037(2) .00486(19) .0083(2) Co 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 C1 O2 . . 1.310(3) no C1 C2 . . 1.399(4) no C1 C6 . . 1.416(4) no C2 C3 . . 1.368(4) no C2 H2 . . .92(3) no C3 C4 . . 1.387(5) no C3 H3 . . .86(3) no C4 C5 . . 1.361(4) no C4 H4 . . .89(3) no C5 C6 . . 1.398(4) no C5 H5 . . .81(3) no C6 C7 . . 1.455(4) no C7 N1 . . 1.282(3) no C7 H7 . . .98(3) no C8 N1 . . 1.475(3) no C8 C9 . . 1.537(4) no C8 H8A . . .9700 no C8 H8B . . .9700 no C9 C21 . . 1.499(5) no C9 C10 . . 1.525(4) no C9 C22 . . 1.532(4) no C10 N2 . . 1.475(3) no C10 H10A . . .9700 no C10 H10B . . .9700 no C11 N2 . . 1.269(4) no C11 C12 . . 1.446(4) no C11 H11 . . .92(3) no C12 C13 . . 1.404(4) no C12 C17 . . 1.416(3) no C13 C14 . . 1.364(5) no C13 H13 . . .92(3) no C14 C15 . . 1.376(5) no C14 H14 . . .95(3) no C15 C16 . . 1.375(4) no C15 H15 . . .89(3) no C16 C17 . . 1.395(4) no C16 H16 . . .90(3) no C17 O3 . . 1.314(3) no C18 O1 . . 1.225(3) no C18 N4 . . 1.306(4) no C18 H18 . . .92(3) no C19 N4 . . 1.425(5) no C19 H19A . . .9600 no C19 H19B . . .9600 no C19 H19C . . .9600 no C20 N4 . . 1.449(5) no C20 H20A . . .9600 no C20 H20B . . .9600 no C20 H20C . . .9600 no C21 H21A . . .90(3) no C21 H21B . . .86(3) no C21 H21C . . .91(3) no C22 H22A . . .92(3) no C22 H22B . . .98(3) no C22 H22C . . .81(3) no N1 Ni . . 2.006(2) yes N2 Ni . . 2.016(2) yes N3 O5 . . 1.206(3) no N3 O4 . 3_755 1.292(3) no N3 Ni . . 2.113(3) yes O1 Ni . . 2.169(2) yes O2 Ni . . 2.0178(16) yes O2 Co . . 2.0601(18) yes O3 Ni . . 2.0007(18) yes O3 Co . . 2.0542(16) yes O4 Co . . 2.161(2) yes Ni Co . . 2.9988(5) yes _cod_database_code 2012598