data_2012599 _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) ; loop_ _publ_author_name 'Ercan, Filiz' 'Atakol, Orhan' 'Ar\?ic\?i, Cengiz' 'Svoboda, Ingrid' 'Fuess, Hartmut' _chemical_formula_moiety 'C44 H54 Cu N8 Ni2 O10' _chemical_formula_sum 'C44 H54 Cu N8 Ni2 O10' _chemical_formula_iupac '[Cu Ni2 (N O2)2 (C19 H22 N2 O2)2 (C3 H7 N O)2]' _chemical_formula_weight 1035.91 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/n' _symmetry_space_group_name_Hall '-P 2yn' 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 10.9520(12) _cell_length_b 10.2387(13) _cell_length_c 21.0884(12) _cell_angle_alpha 90 _cell_angle_beta 101.252(3) _cell_angle_gamma 90 _cell_volume 2319.3(4) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.483 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 -.0592(3) .1320(3) .12558(15) .0380(7) Ueq . . C C2 -.1750(3) .1842(4) .09629(17) .0471(8) Ueq . . C H2 -.1996 .1810 .0515 .057 Uiso . . H C3 -.2529(3) .2402(4) .1327(2) .0571(10) Ueq . . C H3 -.3283 .2761 .1122 .069 Uiso . . H C4 -.2199(4) .2434(5) .1996(2) .0667(12) Ueq . . C H4 -.2735 .2793 .2241 .080 Uiso . . H C5 -.1064(4) .1927(5) .22928(19) .0637(11) Ueq . . C H5 -.0844 .1943 .2742 .076 Uiso . . H C6 -.0229(3) .1385(4) .19334(15) .0451(8) Ueq . . C C7 .0960(3) .0965(4) .23058(15) .0477(8) Ueq . . C H7 .1033 .0966 .2753 .057 Uiso . . H C8 .3012(3) .0181(4) .25837(16) .0514(9) Ueq . . C H8A .3045 -.0766 .2591 .062 Uiso . . H H8B .2897 .0469 .3006 .062 Uiso . . H C9 .4259(3) .0699(4) .24708(16) .0460(8) Ueq . . C C10 .4619(3) .0067(4) .18770(16) .0476(8) Ueq . . C H10A .5485 .0266 .1875 .057 Uiso . . H H10B .4546 -.0874 .1911 .057 Uiso . . H C11 .4422(3) .0854(3) .08119(16) .0427(7) Ueq . . C H11 .5287 .0826 .0916 .051 Uiso . . H C12 .3875(3) .1297(3) .01584(15) .0384(7) Ueq . . C C13 .4696(3) .1855(4) -.01981(17) .0499(8) Ueq . . C H13 .5536 .1920 -.0009 .060 Uiso . . H C14 .4301(4) .2310(4) -.08171(18) .0573(10) Ueq . . C H14 .4857 .2702 -.1040 .069 Uiso . . H C15 .3050(4) .2172(4) -.11039(17) .0553(10) Ueq . . C H15 .2773 .2466 -.1525 .066 Uiso . . H C16 .2213(3) .1603(4) -.07730(15) .0466(8) Ueq . . C H16 .1384 .1511 -.0975 .056 Uiso . . H C17 .2606(3) .1164(3) -.01341(14) .0357(6) Ueq . . C C18 .1666(4) .3322(4) .06460(17) .0517(9) Ueq . . C H18 .0898 .3029 .0423 .062 Uiso . . H C19 .1536(7) .4940(6) -.0197(3) .108(2) Ueq . . C H19A .2028 .5659 -.0298 .162 Uiso . . H H19B .0732 .5252 -.0150 .162 Uiso . . H H19C .1439 .4310 -.0541 .162 Uiso . . H C20 .3380(5) .4782(5) .0709(3) .0862(16) Ueq . . C H20A .3596 .5525 .0476 .129 Uiso . . H H20B .3977 .4099 .0702 .129 Uiso . . H H20C .3380 .5028 .1148 .129 Uiso . . H C21 .4273(4) .2176(4) .24303(18) .0526(9) Ueq . . C H21A .5069 .2463 .2358 .079 Uiso . . H H21B .4125 .2541 .2828 .079 Uiso . . H H21C .3633 .2462 .2079 .079 Uiso . . H C22 .5226(4) .0256(5) .30663(18) .0639(11) Ueq . . C H22A .5222 -.0680 .3095 .096 Uiso . . H H22B .5020 .0624 .3451 .096 Uiso . . H H22C .6039 .0548 .3023 .096 Uiso . . H Cu .0000 .0000 .0000 .0454(2) Ueq . . Cu N1 .1917(3) .0595(3) .20952(12) .0406(6) Ueq . . N N2 .3849(3) .0502(3) .12563(13) .0403(6) Ueq . . N N3 .1662(3) -.1423(3) .09601(14) .0472(7) Ueq . . N N4 .2161(4) .4326(3) .04097(16) .0631(9) Ueq . . N Ni .19866(5) .06010(5) .11486(2) .03483(18) Ueq . . Ni O1 .2139(2) .2733(3) .11420(11) .0509(6) Ueq . . O O2 .0135(2) .0785(2) .08992(10) .0410(5) Ueq . . O O3 .1798(2) .0642(2) .01788(10) .0397(5) Ueq . . O O4 .0764(2) -.1700(2) .04788(11) .0467(6) Ueq . . O O5 .2252(3) -.2355(3) .12251(15) .0725(9) Ueq . . O 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 .0344(14) .0459(17) .0346(15) -.0076(13) .0091(12) -.0098(13) C C2 .0413(17) .059(2) .0402(17) -.0046(15) .0057(14) -.0047(15) C C3 .0365(17) .074(3) .061(2) -.018(2) .0095(16) -.0040(18) C C4 .046(2) .100(4) .058(2) -.026(2) .0205(17) -.002(2) C C5 .049(2) .102(3) .0427(19) -.019(2) .0154(16) -.007(2) C C6 .0429(17) .061(2) .0330(15) -.0054(14) .0103(13) -.0071(15) C C7 .0497(19) .069(2) .0243(14) -.0028(14) .0070(13) -.0092(17) C C8 .052(2) .070(2) .0281(15) .0084(15) -.0024(14) .0005(18) C C9 .0450(17) .059(2) .0294(15) -.0011(14) -.0053(13) .0016(16) C C10 .0450(18) .058(2) .0353(17) .0034(15) -.0028(14) .0107(16) C C11 .0346(15) .053(2) .0382(16) -.0026(14) .0026(12) -.0021(14) C C12 .0361(15) .0468(18) .0325(14) -.0040(13) .0072(12) -.0051(13) C C13 .0414(17) .067(2) .0424(17) -.0046(16) .0100(14) -.0111(16) C C14 .056(2) .072(3) .048(2) .0030(18) .0216(17) -.0175(19) C C15 .059(2) .074(3) .0334(17) .0063(16) .0099(15) -.0080(19) C C16 .0444(17) .063(2) .0313(15) .0035(15) .0052(13) -.0069(16) C C17 .0362(15) .0423(16) .0294(14) -.0024(12) .0083(11) -.0045(13) C C18 .060(2) .046(2) .0438(19) -.0058(15) -.0013(16) .0008(17) C C19 .169(7) .081(4) .068(3) .032(3) .007(4) .018(4) C C20 .096(4) .065(3) .105(4) -.010(3) .039(3) -.020(3) C C21 .0483(19) .060(2) .0444(19) -.0058(17) -.0028(15) -.0021(17) C C22 .059(2) .084(3) .0380(19) .0033(19) -.0161(17) .008(2) C Cu .0453(4) .0565(5) .0332(4) -.0036(3) .0049(3) -.0079(3) Cu N1 .0425(14) .0495(16) .0275(12) .0019(11) .0009(10) -.0056(12) N N2 .0392(13) .0474(16) .0321(13) -.0020(11) .0013(10) .0025(12) N N3 .0505(16) .0555(18) .0359(14) .0066(13) .0094(12) .0012(14) N N4 .095(3) .0467(18) .0472(18) .0022(14) .0115(18) -.0017(18) N Ni .0350(3) .0447(3) .0236(3) -.0007(2) .00273(19) -.0031(2) Ni O1 .0596(15) .0497(14) .0376(12) .0020(10) -.0047(11) -.0041(12) O O2 .0374(11) .0581(14) .0269(10) -.0083(9) .0052(8) -.0029(10) O O3 .0350(11) .0566(14) .0270(10) -.0001(9) .0048(8) -.0117(10) O O4 .0506(13) .0489(13) .0389(12) -.0014(10) .0047(10) -.0066(11) O O5 .083(2) .0641(19) .0651(18) .0155(15) .0006(16) .0129(16) O 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 . . 1.316(4) no C1 C2 . . 1.404(5) no C1 C6 . . 1.408(4) no C2 C3 . . 1.379(5) no C2 H2 . . .9300 no C3 C4 . . 1.386(6) no C3 H3 . . .9300 no C4 C5 . . 1.379(6) no C4 H4 . . .9300 no C5 C6 . . 1.410(5) no C5 H5 . . .9300 no C6 C7 . . 1.449(5) no C7 N1 . . 1.273(5) no C7 H7 . . .9300 no C8 N1 . . 1.482(4) no C8 C9 . . 1.526(5) no C8 H8A . . .9700 no C8 H8B . . .9700 no C9 C21 . . 1.515(6) no C9 C10 . . 1.528(5) no C9 C22 . . 1.545(4) no C10 N2 . . 1.481(4) no C10 H10A . . .9700 no C10 H10B . . .9700 no C11 N2 . . 1.277(4) no C11 C12 . . 1.463(4) no C11 H11 . . .9300 no C12 C13 . . 1.402(5) no C12 C17 . . 1.413(4) no C13 C14 . . 1.374(5) no C13 H13 . . .9300 no C14 C15 . . 1.392(5) no C14 H14 . . .9300 no C15 C16 . . 1.384(5) no C15 H15 . . .9300 no C16 C17 . . 1.406(4) no C16 H16 . . .9300 no C17 O3 . . 1.316(4) no C18 O1 . . 1.230(4) no C18 N4 . . 1.305(5) no C18 H18 . . .9300 no C19 N4 . . 1.470(6) no C19 H19A . . .9600 no C19 H19B . . .9600 no C19 H19C . . .9600 no C20 N4 . . 1.439(7) no C20 H20A . . .9600 no C20 H20B . . .9600 no C20 H20C . . .9600 no C21 H21A . . .9600 no C21 H21B . . .9600 no C21 H21C . . .9600 no C22 H22A . . .9600 no C22 H22B . . .9600 no C22 H22C . . .9600 no Cu O2 . . 2.038(2) yes Cu O3 . . 2.040(2) yes Cu O4 . . 2.103(2) yes Cu Ni . . 2.9872(5) yes N1 Ni . . 2.012(3) yes N2 Ni . . 2.010(3) yes N3 O5 . . 1.224(4) no N3 O4 . . 1.299(4) no N3 Ni . . 2.127(3) yes Ni O2 . . 2.002(2) yes Ni O3 . . 2.016(2) yes Ni O1 . . 2.190(3) yes