#------------------------------------------------------------------------------ #$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2200285.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_2200285 _journal_name_full 'Acta Crystallographica, Section E' _journal_year 2001 _journal_volume 57 _journal_page_first m201 _journal_page_last m203 _publ_section_title ; Bis[\m-N,N'-bis(salicylidene)-1,3-propanediaminecopper(II)]diiodolead(II) ; loop_ _publ_author_name 'Sar\?i, Musa' 'Durmu\;s, Sefa' 'Atakol, Orhan' 'Svaboda, Ingrid' 'Fuess, Harmut' _chemical_formula_moiety 'C34 H32 Cu2 I2 N4 O4 Pb' _chemical_formula_sum 'C34 H32 Cu2 I2 N4 O4 Pb' _chemical_formula_iupac '[Cu2 Pb I2 (C17 H16 N2 O2)2]' _chemical_formula_weight 1148.71 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' '-x,-y,-z' _cell_length_a 10.5160(10) _cell_length_b 11.381(2) _cell_length_c 14.558(3) _cell_angle_alpha 87.23(2) _cell_angle_beta 79.730(10) _cell_angle_gamma 88.540(10) _cell_volume 1712.2(5) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 2.228 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 Pb .13254(3) .25142(3) .23015(2) .03534(11) Ueq . . Pb I1 .35365(7) .07696(7) .28096(6) .0645(2) Ueq . . I I2 .24631(8) .49910(6) .17962(5) .0591(2) Ueq . . I Cu1 -.05057(11) .13745(10) .06562(8) .0409(3) Ueq . . Cu Cu2 -.12747(10) .28835(10) .42099(7) .0374(3) Ueq . . Cu O1 .1188(6) .2042(6) .0588(4) .0471(16) Ueq . . O O2 -.0169(6) .0896(6) .1877(4) .0440(15) Ueq . . O O3 -.0922(6) .3224(6) .2883(4) .0428(15) Ueq . . O O4 .0579(5) .2969(6) .4053(4) .0423(15) Ueq . . O N1 -.0469(10) .1750(8) -.0684(6) .057(2) Ueq . . N N2 -.2291(8) .0767(7) .0960(6) .048(2) Ueq . . N N3 -.3055(7) .2432(7) .4187(5) .0403(18) Ueq . . N N4 -.1460(8) .2944(7) .5574(5) .0431(19) Ueq . . N C1 .2064(10) .2356(8) -.0141(6) .041(2) Ueq . . C C2 .3324(10) .2587(9) -.0044(7) .049(2) Ueq . . C C3 .4218(12) .2956(10) -.0792(8) .061(3) Ueq . . C C4 .3919(13) .3099(11) -.1685(7) .065(3) Ueq . . C C5 .2716(13) .2840(10) -.1792(7) .062(3) Ueq . . C C6 .1729(11) .2459(9) -.1042(6) .048(2) Ueq . . C C7 .0515(12) .2184(9) -.1241(7) .056(3) Ueq . . C C8 -.1641(14) .1589(15) -.1121(9) .090(5) Ueq . . C C9A -.2607(18) .0766(17) -.0637(12) .047(3) Ueq . . C C9B -.274(2) .165(2) -.0610(16) .047(3) Ueq . . C C10 -.3171(12) .0888(12) .0267(9) .070(3) Ueq . . C C11 -.2777(9) .0274(9) .1744(7) .049(2) Ueq . . C C12 -.2174(9) .0029(8) .2553(7) .043(2) Ueq . . C C13 -.2916(10) -.0564(10) .3332(8) .056(3) Ueq . . C C14 -.2422(12) -.0847(10) .4112(8) .061(3) Ueq . . C C15 -.1145(11) -.0582(10) .4129(8) .058(3) Ueq . . C C16 -.0415(10) .0018(9) .3392(7) .049(2) Ueq . . C C17 -.0917(9) .0336(8) .2585(7) .041(2) Ueq . . C C18 -.1774(10) .3459(7) .2326(6) .040(2) Ueq . . C C19 -.1341(10) .3974(9) .1442(7) .049(2) Ueq . . C C20 -.2221(12) .4251(10) .0844(8) .057(3) Ueq . . C C21 -.3484(12) .3989(10) .1108(9) .063(3) Ueq . . C C22 -.3921(10) .3469(9) .1959(8) .051(3) Ueq . . C C23 -.3069(9) .3195(8) .2583(7) .044(2) Ueq . . C C24 -.3624(9) .2642(9) .3485(8) .050(3) Ueq . . C C25 -.3824(10) .1870(11) .5021(7) .058(3) Ueq . . C C26 -.3838(11) .2609(11) .5846(8) .061(3) Ueq . . C C27 -.2622(11) .2529(12) .6229(7) .063(3) Ueq . . C C28 -.0590(10) .3406(9) .5952(7) .046(2) Ueq . . C C29 .0692(9) .3727(8) .5541(6) .041(2) Ueq . . C C30 .1451(11) .4231(8) .6102(7) .048(2) Ueq . . C C31 .2740(10) .4446(9) .5791(7) .049(2) Ueq . . C C32 .3283(10) .4151(8) .4902(7) .048(2) Ueq . . C C33 .2563(9) .3670(8) .4327(7) .043(2) Ueq . . C C34 .1259(9) .3440(8) .4619(6) .037(2) Ueq . . C H2 .3561 .2489 .0541 .059 Uiso . . H H3 .5050 .3116 -.0704 .073 Uiso . . H H4 .4530 .3365 -.2189 .078 Uiso . . H H5 .2516 .2914 -.2390 .074 Uiso . . H H7 .0407 .2336 -.1856 .067 Uiso . . H H8A -.2061 .2352 -.1176 .108 Uiso . . H H8B -.1351 .1327 -.1749 .108 Uiso . . H H9A1 -.3298 .0767 -.0998 .056 Uiso . . H H9A2 -.2208 -.0012 -.0675 .056 Uiso . . H H9B1 -.3361 .1524 -.1014 .056 Uiso . . H H9B2 -.2859 .2454 -.0425 .056 Uiso . . H H10A -.3840 .0304 .0430 .083 Uiso . . H H10B -.3992 .1202 .0580 .083 Uiso . . H H11 -.3631 .0042 .1804 .059 Uiso . . H H13 -.3761 -.0764 .3309 .068 Uiso . . H H14 -.2930 -.1215 .4629 .073 Uiso . . H H15 -.0782 -.0815 .4648 .070 Uiso . . H H16 .0427 .0218 .3427 .058 Uiso . . H H19 -.0468 .4133 .1249 .059 Uiso . . H H20 -.1935 .4619 .0262 .068 Uiso . . H H21 -.4057 .4166 .0701 .076 Uiso . . H H22 -.4792 .3292 .2132 .061 Uiso . . H H24 -.4482 .2418 .3560 .060 Uiso . . H H25A -.3459 .1098 .5141 .070 Uiso . . H H25B -.4701 .1770 .4920 .070 Uiso . . H H26A -.3995 .3423 .5664 .073 Uiso . . H H26B -.4548 .2368 .6334 .073 Uiso . . H H27A -.2730 .2987 .6784 .075 Uiso . . H H27B -.2475 .1716 .6420 .075 Uiso . . H H28 -.0832 .3551 .6583 .055 Uiso . . H H30 .1077 .4428 .6704 .057 Uiso . . H H31 .3234 .4784 .6175 .059 Uiso . . H H32 .4157 .4281 .4687 .057 Uiso . . H H33 .2956 .3491 .3725 .051 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 Pb .03396(2) .0422(2) .0312(2) -.00200(10) -.00890(10) -.00380(10) Pb I1 .0458(4) .0576(4) .0926(6) .0047(4) -.0209(4) -.0024(3) I I2 .0759(5) .0518(4) .0487(4) .0049(3) -.0090(4) -.0137(4) I Cu1 .0432(6) .0428(6) .0409(6) -.0018(5) -.0186(5) -.0043(5) Cu Cu2 .0337(6) .0473(6) .0322(5) -.0022(5) -.0072(4) -.0053(5) Cu O1 .044(4) .065(4) .034(3) .002(3) -.010(3) -.013(3) O O2 .035(3) .052(4) .046(4) .008(3) -.010(3) -.014(3) O O3 .032(3) .056(4) .044(4) .004(3) -.015(3) -.003(3) O O4 .021(3) .072(4) .034(3) -.009(3) -.001(2) -.010(3) O N1 .069(6) .064(6) .045(5) .001(4) -.028(5) -.007(5) N N2 .040(5) .051(5) .059(5) -.007(4) -.021(4) .000(4) N N3 .026(4) .050(5) .046(4) -.012(4) -.003(3) -.016(3) N N4 .050(5) .044(5) .033(4) .000(3) -.002(4) -.001(4) N C1 .052(6) .039(5) .034(5) -.006(4) -.007(4) -.003(4) C C2 .051(6) .060(7) .036(5) .002(5) -.007(4) -.004(5) C C3 .062(7) .062(7) .053(6) -.009(5) .008(5) -.010(6) C C4 .078(9) .070(8) .039(6) -.004(5) .015(6) -.013(7) C C5 .090(9) .060(7) .031(5) -.001(5) -.001(6) -.005(6) C C6 .068(7) .044(5) .033(5) -.002(4) -.015(5) -.005(5) C C7 .082(8) .051(6) .041(6) .001(5) -.027(6) .010(6) C C8 .096(11) .122(12) .067(8) .028(8) -.058(8) -.032(9) C C9A .057(11) .030(10) .070(9) -.015(7) -.039(8) .010(8) C C9B .057(14) .030(11) .070(10) -.015(9) -.039(7) .010(8) C C10 .054(7) .080(8) .085(9) .005(7) -.045(7) -.003(6) C C11 .032(5) .053(6) .062(7) -.004(5) -.005(5) -.011(4) C C12 .037(5) .033(5) .061(6) -.005(4) -.014(5) -.007(4) C C13 .039(6) .063(7) .064(7) .004(6) -.002(5) -.016(5) C C14 .064(8) .055(7) .058(7) .006(5) .008(6) -.019(6) C C15 .051(7) .058(7) .066(7) .012(6) -.015(6) -.011(5) C C16 .049(6) .052(6) .046(6) .002(5) -.013(5) -.013(5) C C17 .039(5) .034(5) .050(5) .003(4) -.013(4) -.005(4) C C18 .054(6) .031(5) .042(5) -.008(4) -.025(4) .007(4) C C19 .049(6) .055(6) .046(6) -.002(5) -.016(5) .006(5) C C20 .067(8) .059(7) .049(6) -.003(5) -.023(6) .008(6) C C21 .074(9) .060(7) .066(8) -.010(6) -.042(7) .021(6) C C22 .037(5) .061(7) .063(7) -.023(5) -.025(5) .012(5) C C23 .041(6) .046(5) .052(6) -.016(4) -.025(5) .003(4) C C24 .027(5) .057(6) .071(7) -.014(5) -.019(5) -.003(4) C C25 .040(6) .073(8) .058(7) -.002(6) .002(5) -.022(5) C C26 .050(7) .072(8) .056(7) -.007(6) .006(5) -.025(6) C C27 .059(7) .083(8) .042(6) -.001(6) .002(5) -.015(6) C C28 .052(6) .051(6) .032(5) -.004(4) .000(4) -.001(5) C C29 .048(6) .037(5) .039(5) .001(4) -.013(4) -.001(4) C C30 .069(7) .041(5) .039(5) -.005(4) -.023(5) .001(5) C C31 .055(6) .049(6) .050(6) -.008(5) -.024(5) -.007(5) C C32 .052(6) .043(6) .053(6) -.006(5) -.018(5) -.010(5) C C33 .040(5) .046(5) .044(5) -.002(4) -.011(4) -.006(4) C C34 .035(5) .038(5) .041(5) .000(4) -.018(4) .001(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 Pb O1 . . 2.607(6) yes Pb O2 . . 2.616(6) yes Pb O3 . . 2.492(6) yes Pb O4 . . 2.603(6) yes Pb I1 . . 3.1831(9) yes Pb I2 . . 3.0945(9) yes Pb Cu1 . . 3.6331(12) yes Pb Cu2 . . 3.5662(12) yes Cu1 O1 . . 1.938(6) yes Cu1 O2 . . 1.924(6) yes Cu2 O3 . . 1.924(6) yes Cu2 O4 . . 1.926(5) yes Cu1 N1 . . 1.970(9) yes Cu1 N2 . . 1.985(8) yes Cu2 N3 . . 1.961(7) yes Cu2 N4 . . 1.966(7) yes O1 C1 . . 1.317(11) no O2 C17 . . 1.327(11) no O3 C18 . . 1.326(10) no O4 C34 . . 1.324(10) no N1 C7 . . 1.289(14) no N1 C8 . . 1.503(14) no N2 C11 . . 1.275(13) no N2 C10 . . 1.485(13) no N3 C24 . . 1.283(12) no N3 C25 . . 1.462(12) no N4 C28 . . 1.283(13) no N4 C27 . . 1.482(13) no C1 C2 . . 1.390(14) no C1 C6 . . 1.417(13) no C2 C3 . . 1.362(14) no C2 H2 . . .930 no C3 C4 . . 1.392(16) no C3 H3 . . .930 no C4 C5 . . 1.344(17) no C4 H4 . . .930 no C5 C6 . . 1.425(15) no C5 H5 . . .930 no C6 C7 . . 1.404(15) no C7 H7 . . .930 no C8 C9B . . 1.26(3) no C8 C9A . . 1.46(2) no C8 H8A . . .970 no C8 H8B . . .970 no C9A C10 . . 1.36(2) no C9A C9B . . 1.01(3) no C9A H9A1 . . .970 no C9A H9A2 . . .970 no C9B C10 . . 1.51(3) no C9B H9B1 . . .970 no C9B H9B2 . . .970 no C10 H10A . . .970 no C10 H10B . . .970 no C11 C12 . . 1.446(14) no C11 H11 . . .930 no C12 C17 . . 1.385(13) no C12 C13 . . 1.410(14) no C13 C14 . . 1.353(16) no C13 H13 . . .930 no C14 C15 . . 1.389(15) no C14 H14 . . .930 no C15 C16 . . 1.367(14) no C15 H15 . . .930 no C16 C17 . . 1.401(13) no C16 H16 . . .930 no C18 C23 . . 1.382(14) no C18 C19 . . 1.393(14) no C19 C20 . . 1.400(14) no C19 H19 . . .930 no C20 C21 . . 1.352(17) no C20 H20 . . .930 no C21 C22 . . 1.356(16) no C21 H21 . . .930 no C22 C23 . . 1.405(13) no C22 H22 . . .930 no C23 C24 . . 1.459(15) no C24 H24 . . .930 no C25 C26 . . 1.497(15) no C25 H25A . . .970 no C25 H25B . . .970 no C26 C27 . . 1.483(16) no C26 H26A . . .970 no C26 H26B . . .970 no C27 H27A . . .970 no C27 H27B . . .970 no C28 C29 . . 1.423(14) no C28 H28 . . .930 no C29 C30 . . 1.391(13) no C29 C34 . . 1.417(13) no C30 C31 . . 1.374(15) no C30 H30 . . .930 no C31 C32 . . 1.372(14) no C31 H31 . . .930 no C32 C33 . . 1.366(13) no C32 H32 . . .930 no C33 C34 . . 1.389(13) no C33 H33 . . .930 no _cod_database_code 2200285