#------------------------------------------------------------------------------ #$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $ #$Revision: 26029 $ #$URL: svn://www.crystallography.net/cod/cif/2/2200584.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_2200584 _journal_name_full 'Acta Crystallographica, Section E' _journal_year 2001 _journal_volume 57 _journal_page_first m584 _journal_page_last m586 _publ_section_title ; {[\m-N,N'-bis(salicylidene)-2,2'-dimethyl-1,3-propanediamine](piperidine)- copper(II)}dibromozinc(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 'Svoboda, Ingrid' 'Ar\?ic\?i, Cengiz' 'Naz\?ir, Hasan' 'Durmus, Zehra' 'Atakol, Orhan' 'Fuess, Hartmut' _chemical_formula_moiety 'C24 H31 Br2 Cu N3 O2 Zn' _chemical_formula_sum 'C24 H31 Br2 Cu N3 O2 Zn' _chemical_formula_iupac '[Cu Zn Br2 (C17 H16 N2 O2) (C H3)2 (C5 H11 N)]' _chemical_formula_weight 682.25 _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 10.659(2) _cell_length_b 14.5500(10) _cell_length_c 16.992(3) _cell_angle_alpha 90.00 _cell_angle_beta 97.91(2) _cell_angle_gamma 90.00 _cell_volume 2610.2(7) _cell_formula_units_Z 4 _cell_measurement_temperature 301(2) _exptl_crystal_density_diffrn 1.736 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 .26737(5) .24855(3) .38658(3) .03827(17) Ueq . . Cu Zn .01432(5) .33604(4) .31450(4) .04724(18) Ueq . . Zn Br1 -.15362(5) .37698(4) .38186(5) .0752(2) Ueq . . Br Br2 -.00582(7) .36447(4) .17715(4) .0739(2) Ueq . . Br O1 .0950(3) .2132(2) .3395(2) .0439(8) Ueq . . N O2 .1876(3) .36854(19) .3681(2) .0503(9) Ueq . . N N1 .3244(3) .1197(2) .3859(2) .0388(9) Ueq . . N N2 .4351(3) .3058(2) .4167(2) .0410(9) Ueq . . O N3 .2296(4) .2350(3) .5169(2) .0461(10) Ueq . . O C1 .0476(4) .1310(3) .3183(3) .0398(10) Ueq . . C C2 -.0823(4) .1221(3) .2899(3) .0497(12) Ueq . . C C3 -.1330(5) .0379(4) .2681(3) .0566(14) Ueq . . C C4 -.0566(5) -.0409(4) .2730(3) .0555(13) Ueq . . C C5 .0677(5) -.0326(3) .3005(3) .0482(12) Ueq . . C C6 .1237(4) .0526(3) .3246(3) .0389(10) Ueq . . C C7 .2559(4) .0517(3) .3563(3) .0415(11) Ueq . . C C8 .4517(4) .0936(3) .4248(3) .0493(12) Ueq . . C C9 .5573(4) .1582(3) .4087(3) .0473(12) Ueq . . C C10 .5457(4) .2494(3) .4512(3) .0511(12) Ueq . . C C11 .5604(5) .1715(4) .3206(3) .0622(15) Ueq . . C C12 .6831(5) .1151(4) .4470(4) .0740(18) Ueq . . C C13 .4578(4) .3915(3) .4117(3) .0462(11) Ueq . . C C14 .3697(4) .4651(3) .3890(3) .0419(11) Ueq . . C C15 .4205(5) .5544(3) .3877(3) .0536(13) Ueq . . C C16 .3435(6) .6291(3) .3688(4) .0608(15) Ueq . . C C17 .2155(6) .6153(3) .3519(4) .0603(15) Ueq . . C C18 .1621(5) .5290(3) .3520(4) .0577(14) Ueq . . C C19 .2400(4) .4528(3) .3702(3) .0451(11) Ueq . . C C20 .2374(6) .3087(5) .5729(4) .0799(19) Ueq . . C C21 .1109(7) .3402(6) .5845(5) .110(3) Ueq . . C C22 .0399(6) .2659(5) .6135(4) .0709(18) Ueq . . C C23 .0281(6) .1957(7) .5528(5) .114(3) Ueq . . C C24 .1556(6) .1621(4) .5433(4) .0756(17) Ueq . . C H2 -.1352 .1749 .2860 .060 Uiso . . H H3 -.2209 .0329 .2493 .068 Uiso . . H H3A .3079 .2094 .5359 .055 Uiso . . H H4 -.0918 -.0991 .2573 .067 Uiso . . H H5 .1194 -.0860 .3038 .058 Uiso . . H H7 .2978 -.0058 .3553 .050 Uiso . . H H8A .4713 .0312 .4068 .059 Uiso . . H H8B .4503 .0907 .4828 .059 Uiso . . H H10A .5387 .2370 .5077 .061 Uiso . . H H10B .6240 .2854 .4493 .061 Uiso . . H H11A .6292 .2138 .3127 .093 Uiso . . H H11B .4795 .1972 .2960 .093 Uiso . . H H11C .5747 .1121 .2961 .093 Uiso . . H H12A .6809 .1063 .5040 .111 Uiso . . H H12B .7534 .1561 .4394 .111 Uiso . . H H12C .6950 .0556 .4221 .111 Uiso . . H H13 .5440 .4091 .4246 .055 Uiso . . H H15 .5094 .5630 .4001 .064 Uiso . . H H16 .3783 .6891 .3674 .073 Uiso . . H H17 .1618 .6670 .3399 .072 Uiso . . H H18 .0730 .5216 .3396 .069 Uiso . . H H20A .2853 .3603 .5535 .096 Uiso . . H H20B .2836 .2877 .6243 .096 Uiso . . H H21A .1182 .3915 .6231 .131 Uiso . . H H21B .0656 .3631 .5335 .131 Uiso . . H H22A -.0449 .2876 .6229 .085 Uiso . . H H22B .0850 .2415 .6640 .085 Uiso . . H H23A -.0137 .2214 .5019 .137 Uiso . . H H23B -.0242 .1444 .5683 .137 Uiso . . H H24A .1979 .1380 .5947 .091 Uiso . . H H24B .1486 .1114 .5042 .091 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 .0297(3) .0407(3) .0443(4) .0001(2) .0046(2) -.0009(2) Cu Zn .0340(3) .0443(3) .0619(4) .0070(3) .0013(2) .0004(2) Zn Br1 .0455(3) .0798(4) .1035(6) .0111(3) .0218(3) .0125(3) Br Br2 .0931(5) .0632(4) .0622(5) .0123(3) -.0005(3) -.0106(3) Br O1 .0313(15) .0399(15) .059(2) .0017(14) .0007(14) -.0028(13) N O2 .0344(16) .0371(16) .078(3) .0007(15) .0019(16) -.0028(13) N N1 .0310(18) .043(2) .042(2) .0041(17) .0059(16) .0032(15) N N2 .0322(18) .048(2) .043(3) -.0035(17) .0057(17) -.0022(15) O N3 .048(2) .058(2) .036(2) -.0090(18) .0206(19) -.0080(18) O C1 .038(2) .046(2) .036(3) .0027(19) .007(2) -.0064(19) C C2 .033(2) .055(3) .060(4) .001(2) .005(2) -.004(2) C C3 .042(3) .063(3) .065(4) -.002(3) .008(2) -.015(2) C C4 .057(3) .050(3) .059(4) -.004(2) .009(3) -.017(2) C C5 .056(3) .044(2) .045(3) .003(2) .009(2) -.004(2) C C6 .041(2) .043(2) .033(3) .0041(19) .006(2) -.0019(19) C C7 .047(2) .040(2) .038(3) .0016(19) .006(2) .003(2) C C8 .041(3) .055(3) .049(3) .003(2) -.003(2) .008(2) C C9 .031(2) .062(3) .048(3) -.001(2) .001(2) .008(2) C C10 .034(2) .065(3) .052(3) -.001(2) -.005(2) -.004(2) C C11 .044(3) .088(4) .057(4) -.003(3) .014(3) .011(3) C C12 .039(3) .087(4) .093(5) .006(3) -.001(3) .016(3) C C13 .033(2) .062(3) .044(3) -.006(2) .007(2) -.009(2) C C14 .042(2) .047(2) .038(3) -.005(2) .011(2) -.010(2) C C15 .058(3) .060(3) .043(3) -.004(2) .007(2) -.016(3) C C16 .085(4) .044(3) .053(4) -.008(2) .009(3) -.015(3) C C17 .073(4) .042(3) .066(4) -.005(2) .008(3) .002(2) C C18 .055(3) .042(3) .076(4) -.005(2) .009(3) .002(2) C C19 .046(3) .041(2) .049(3) -.003(2) .008(2) -.003(2) C C20 .078(4) .099(5) .062(5) -.020(4) .008(3) -.004(4) C C21 .099(6) .126(7) .100(7) -.043(5) .001(5) .053(5) C C22 .053(3) .113(5) .055(4) .014(4) .034(3) .032(3) C C23 .055(4) .186(9) .102(7) .081(7) .012(4) -.012(5) C C24 .085(4) .090(4) .055(4) .006(3) .022(3) -.011(4) 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 Zn . . 3.0800(9) yes Cu O1 . . 1.969(3) yes Cu O2 . . 1.948(3) yes Cu N1 . . 1.972(3) yes Cu N2 . . 1.975(3) yes Cu N3 . . 2.312(4) yes Zn Br1 . . 2.3309(9) yes Zn Br2 . . 2.3508(10) yes Zn O1 . . 2.003(3) yes Zn O2 . . 2.001(3) yes N3 H3A . . .9375 no C1 O1 . . 1.328(5) no C1 C2 . . 1.409(6) no C1 C6 . . 1.395(6) no C2 C3 . . 1.369(7) no C2 H2 . . .95 no C3 C4 . . 1.402(7) no C3 H3 . . .95 no C4 C5 . . 1.348(7) no C4 H4 . . .95 no C5 C6 . . 1.411(6) no C5 H5 . . .95 no C6 C7 . . 1.438(6) no C7 N1 . . 1.290(5) no C7 H7 . . .95 no C8 N1 . . 1.475(5) no C8 C9 . . 1.520(7) no C8 H8A . . .99 no C8 H8B . . .99 no C9 C11 . . 1.514(8) no C9 C10 . . 1.524(7) no C9 C12 . . 1.541(6) no C10 N2 . . 1.488(6) no C10 H10A . . .99 no C10 H10B . . .99 no C11 H11A . . .98 no C11 H11B . . .98 no C11 H11C . . .98 no C12 H12A . . .98 no C12 H12B . . .98 no C12 H12C . . .98 no C13 N2 . . 1.274(6) no C13 C14 . . 1.442(6) no C13 H13 . . .95 no C14 C19 . . 1.388(6) no C14 C15 . . 1.409(6) no C15 C16 . . 1.373(7) no C15 H15 . . .95 no C16 C17 . . 1.370(8) no C16 H16 . . .95 no C17 C18 . . 1.379(7) no C17 H17 . . .95 no C18 C19 . . 1.394(6) no C18 H18 . . .95 no C19 O2 . . 1.346(5) no C20 N3 . . 1.428(7) no C20 C21 . . 1.463(9) no C20 H20A . . .99 no C20 H20B . . .99 no C21 C22 . . 1.445(9) no C21 H21A . . .99 no C21 H21B . . .99 no C22 C23 . . 1.444(10) no C22 H22A . . .99 no C22 H22B . . .99 no C23 C24 . . 1.474(10) no C23 H23A . . .99 no C23 H23B . . .99 no C24 N3 . . 1.431(7) no C24 H24A . . .99 no C24 H24B . . .99 no _cod_database_code 2200584