#------------------------------------------------------------------------------ #$Date: 2011-09-17 23:27:16 +0300 (Sat, 17 Sep 2011) $ #$Revision: 26029 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2008645.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_2008645 _journal_name_full 'Acta Crystallographica Section C' _journal_year 1999 _journal_volume 55 _journal_page_first 923 _journal_page_last 925 _publ_section_title ; {[\m-Bis(salicylidene)-1,3-propanediaminato]copper(II)}dichlorozinc(II) ; _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _[local]_cod_cif_authors_sg_H-M 'P 21/c' loop_ _publ_author_name 'Tatar, Leyla' 'Atakol, Orhan' '\"Ulk\"u, Din\,cer' 'Aksu, Mecit' _chemical_formula_moiety 'C17 H16 Cl2 Cu N2 O2 Zn' _chemical_formula_sum 'C17 H16 Cl2 Cu N2 O2 Zn' _chemical_formula_iupac '[Cu Zn Cl2 (C17 H16 N2 O2)]' _chemical_formula_weight 480.158 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' '-x,-y,-z' '-x,y+1/2,-z+1/2' 'x,-y+1/2,z+1/2' _cell_length_a 11.6166(9) _cell_length_b 8.2634(8) _cell_length_c 18.2929(18) _cell_angle_alpha 90.00 _cell_angle_beta 98.856(7) _cell_angle_gamma 90.00 _cell_volume 1734.9(3) _cell_formula_units_Z 4 _cell_measurement_temperature 295 _exptl_crystal_density_diffrn 1.8382 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 Zn .74615(4) .10006(6) .63048(2) .03670(10) Ueq . . Zn Cu .72204(4) .03425(6) .46329(2) .03240(10) Ueq . . Cu Cl1 .84190(10) .3287(2) .65684(6) .0514(3) Ueq . . Cl Cl2 .68660(10) -.0270(2) .72400(6) .0515(3) Ueq . . Cl O1 .6361(2) .1292(4) .53570(10) .0394(8) Ueq . . O O2 .8136(2) -.0339(4) .55570(10) .0376(8) Ueq . . O N1 .6197(3) .1397(4) .3820(2) .0374(10) Ueq . . N N2 .8226(3) -.0854(4) .4046(2) .0353(10) Ueq . . N C1 .5382(3) .2172(5) .5268(2) .0338(12) Ueq . . C C2 .4898(4) .2676(5) .5883(2) .0419(12) Ueq . . C C3 .3893(4) .3593(6) .5799(3) .0466(14) Ueq . . C C4 .3335(4) .4009(6) .5103(3) .0499(16) Ueq . . C C5 .3795(4) .3516(6) .4498(3) .0457(14) Ueq . . C C6 .4824(3) .2596(5) .4563(2) .0363(12) Ueq . . C C7 .5281(4) .2214(5) .3896(2) .0404(12) Ueq . . C C8 .6453(4) .1277(6) .3055(2) .0484(16) Ueq . . C C9 .6823(4) -.0405(6) .2874(2) .0446(14) Ueq . . C C10 .8035(4) -.0808(6) .3217(2) .0451(14) Ueq . . C C11 .9109(3) -.1697(5) .4331(2) .0380(12) Ueq . . C C12 .9519(3) -.2037(5) .5098(2) .0351(12) Ueq . . C C13 1.0472(4) -.3106(6) .5261(3) .0459(14) Ueq . . C C14 1.0872(4) -.3585(6) .5966(3) .0492(14) Ueq . . C C15 1.0325(4) -.3007(6) .6536(3) .0482(14) Ueq . . C C16 .9415(4) -.1933(6) .6403(2) .0432(14) Ueq . . C C17 .9006(3) -.1403(5) .5682(2) .0340(12) Ueq . . C H2 .527 .239 .637 .0545 Uiso . . H H3 .358 .394 .622 .0608 Uiso . . H H4 .264 .463 .505 .0646 Uiso . . H H5 .341 .380 .402 .0595 Uiso . . H H7 .486 .265 .349 .0393 Uiso . . H H11 .954 -.224 .402 .0443 Uiso . . H H13 1.084 -.350 .487 .0595 Uiso . . H H14 1.152 -.430 .607 .0646 Uiso . . H H15 1.058 -.336 .703 .0633 Uiso . . H H16 .906 -.155 .680 .0557 Uiso . . H H81 .709 .202 .301 .0570 Uiso . . H H82 .575 .157 .276 .0747 Uiso . . H H91 .675 -.044 .233 .0608 Uiso . . H H92 .624 -.112 .300 .0481 Uiso . . H H101 .829 -.192 .306 .0785 Uiso . . H H102 .855 -.010 .310 .0722 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 Zn .0441(2) .0422(3) .0238(2) .0034(2) .0055(2) -.0009(2) Zn Cu .0380(2) .0370(2) .0221(2) -.0017(2) .0044(2) -.0006(2) Cu Cl1 .0642(6) .0498(6) .0432(5) -.0100(6) .0179(5) -.0097(5) Cl Cl2 .0701(7) .0517(6) .0345(5) -.0055(6) .0138(5) .0053(5) Cl O1 .0410(10) .052(2) .0250(10) .0100(10) .0040(10) .0000(10) O O2 .0450(10) .043(2) .0250(10) .0140(10) .0060(10) .0000(10) O N1 .044(2) .043(2) .0250(10) -.006(2) .0050(10) .0030(10) N N2 .043(2) .038(2) .0260(10) -.009(2) .0090(10) -.0040(10) N C1 .032(2) .033(2) .037(2) -.006(2) .007(2) .001(2) C C2 .045(2) .045(2) .037(2) .003(2) .010(2) .006(2) C C3 .047(2) .048(3) .048(2) -.001(2) .017(2) .002(2) C C4 .039(2) .050(3) .062(3) .006(2) .012(2) .007(2) C C5 .043(2) .049(3) .043(2) -.001(2) .000(2) .007(2) C C6 .034(2) .038(2) .036(2) -.005(2) .003(2) .002(2) C C7 .044(2) .043(2) .031(2) -.003(2) -.004(2) .007(2) C C8 .060(3) .060(3) .025(2) -.001(2) .006(2) .008(2) C C9 .053(2) .059(3) .022(2) -.016(2) .006(2) -.006(2) C C10 .054(2) .059(3) .023(2) -.004(2) .008(2) -.004(2) C C11 .043(2) .041(2) .032(2) -.006(2) .012(2) -.011(2) C C12 .035(2) .036(2) .035(2) -.005(2) .008(2) -.006(2) C C13 .044(2) .046(3) .047(2) .005(2) .005(2) -.011(2) C C14 .045(2) .050(3) .051(2) .011(2) .002(2) -.003(2) C C15 .053(2) .047(3) .042(2) .006(2) -.001(2) .002(2) C C16 .047(2) .051(3) .031(2) .002(2) .004(2) .000(2) C C17 .036(2) .035(2) .031(2) -.007(2) .005(2) -.006(2) 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 Zn Cu . . 3.0757(6) yes Zn Cl1 . . 2.2080(10) yes Zn Cl2 . . 2.2080(10) yes Zn O1 . . 2.004(3) yes Zn O2 . . 2.010(3) yes Cu O1 . . 1.942(3) yes Cu O2 . . 1.938(3) yes Cu N1 . . 1.960(3) yes Cu N2 . . 1.971(3) yes O1 C1 . . 1.339(5) yes O2 C17 . . 1.333(5) yes N1 C7 . . 1.286(5) yes N1 C8 . . 1.477(5) yes N2 C10 . . 1.497(5) yes N2 C11 . . 1.282(6) yes C1 C2 . . 1.395(6) no C1 C6 . . 1.397(5) no C2 C3 . . 1.381(6) no C2 H2 . . .950 no C3 C4 . . 1.381(6) no C3 H3 . . .950 no C4 C5 . . 1.362(6) no C4 H4 . . .950 no C5 C6 . . 1.407(6) no C5 H5 . . .950 no C6 C7 . . 1.438(6) no C7 H7 . . .896 no C8 C9 . . 1.507(7) no C8 H81 . . .972 no C8 H82 . . .937 no C9 C10 . . 1.489(6) no C9 H91 . . .978 no C9 H92 . . .956 no C10 H101 . . 1.022 no C10 H102 . . .888 no C11 C12 . . 1.438(6) no C11 H11 . . .931 no C12 C13 . . 1.412(6) no C12 C17 . . 1.403(5) no C13 C14 . . 1.360(6) no C13 H13 . . .950 no C14 C15 . . 1.387(6) no C14 H14 . . .950 no C15 C16 . . 1.373(6) no C15 H15 . . .950 no C16 C17 . . 1.401(6) no C16 H16 . . .950 no _cod_database_code 2008645