#------------------------------------------------------------------------------ #$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: svn://www.crystallography.net/cod/cif/2/2011029.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_2011029 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2000 _journal_volume 56 _journal_page_first e233 _journal_page_last e235 _publ_section_title ; Four copper(II) complexes with tripodal potentially tetradentate ligands ; loop_ _publ_author_name 'Kani, Yoshiyuki' 'Ohba, Shigeru' 'Ito, Sayo' 'Nishida, Yuzo' _chemical_formula_moiety 'C17 H17 Cl Cu N3 O 1+, Cl O4 1-' _chemical_formula_sum 'C17 H17 Cl2 Cu N3 O5' _chemical_formula_iupac '[Cu Cl (C17 H17 N3 O)] Cl O4' _chemical_formula_weight 477.79 _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 13.658(2) _cell_length_b 14.199(3) _cell_length_c 11.720(3) _cell_angle_alpha 104.92(2) _cell_angle_beta 112.08(2) _cell_angle_gamma 68.320(10) _cell_volume 1938.5(8) _cell_formula_units_Z 4 _cell_measurement_temperature 299 _exptl_crystal_density_diffrn 1.637 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_type_symbol Cu1 .49866(3) .49143(3) .34506(4) .03830(10) Uani 1.00 Cu Cu2 .94462(3) .90680(3) .39059(4) .04170(10) Uani 1.00 Cu Cl1 .38467(8) .61852(6) .43799(8) .0498(2) Uani 1.00 Cl Cl2 1.08464(8) .87583(7) .56800(9) .0526(2) Uani 1.00 Cl Cl3 .57409(8) .09827(8) -.11273(9) .0549(3) Uani 1.00 Cl Cl4 1.01086(9) .71560(10) .78260(10) .0698(3) Uani 1.00 Cl O1 .3908(2) .5272(2) .1024(2) .0516(7) Uani 1.00 O O2 .9373(3) .7027(3) .2866(3) .0750(10) Uani 1.00 O O3 .6413(4) .1478(4) -.0197(5) .147(2) Uani 1.00 O O4 .6341(5) .0016(3) -.1512(5) .136(2) Uani 1.00 O O5 .5202(9) .1483(6) -.2097(6) .265(4) Uani 1.00 O O6 .4984(7) .1006(7) -.0636(9) .242(5) Uani 1.00 O O7 .9923(4) .6825(4) .6551(4) .127(2) Uani 1.00 O O8 1.0314(4) .6382(5) .8488(7) .161(3) Uani 1.00 O O9 .9158(3) .7944(3) .8006(4) .1010(10) Uani 1.00 O O10 1.1042(4) .7489(5) .8269(4) .133(2) Uani 1.00 O N1 .4116(2) .3942(2) .2886(3) .0415(7) Uani 1.00 N N2 .5984(2) .3806(2) .2532(2) .0397(7) Uani 1.00 N N3 .6106(3) .5609(2) .3778(3) .0493(8) Uani 1.00 N N4 1.0369(2) .8773(2) .2825(3) .0466(8) Uani 1.00 N N5 .8169(2) .9257(2) .2274(3) .0491(8) Uani 1.00 N N6 .8206(2) .9411(2) .4584(3) .0480(8) Uani 1.00 N C1 .3086(3) .4132(3) .2912(4) .0530(10) Uani 1.00 C C2 .2555(4) .3399(4) .2508(4) .0640(10) Uani 1.00 C C3 .3102(4) .2428(3) .2047(4) .0620(10) Uani 1.00 C C4 .4156(3) .2223(3) .1994(4) .0530(10) Uani 1.00 C C5 .4649(3) .2995(2) .2438(3) .0418(8) Uani 1.00 C C6 .5822(3) .2827(2) .2503(3) .0443(9) Uani 1.00 C C7 .7133(3) .3855(3) .3258(4) .0520(10) Uani 1.00 C C8 .7080(3) .4960(3) .3653(3) .0500(10) Uani 1.00 C C9 .7975(4) .5313(4) .3883(4) .0680(10) Uani 1.00 C C10 .7836(5) .6348(5) .4236(5) .082(2) Uani 1.00 C C11 .6843(5) .6999(4) .4323(5) .080(2) Uani 1.00 C C12 .5973(4) .6620(3) .4090(4) .0660(10) Uani 1.00 C C13 .5699(3) .4025(3) .1233(3) .0472(10) Uani 1.00 C C14 .4498(3) .4322(3) .0590(3) .0444(9) Uani 1.00 C C15 .3798(4) .3878(3) -.0363(4) .0580(10) Uani 1.00 C C16 .2726(4) .4577(4) -.0529(4) .0650(10) Uani 1.00 C C17 .2822(4) .5396(3) .0305(4) .0610(10) Uani 1.00 C C18 1.1471(3) .8291(3) .3085(4) .0530(10) Uani 1.00 C C19 1.2019(4) .8143(4) .2257(4) .0640(10) Uani 1.00 C C20 1.1429(4) .8471(4) .1114(5) .0680(10) Uani 1.00 C C21 1.0305(4) .8930(3) .0825(4) .0640(10) Uani 1.00 C C22 .9793(3) .9075(3) .1697(4) .0510(10) Uani 1.00 C C23 .8571(4) .9599(3) .1474(4) .0600(10) Uani 1.00 C C24 .7206(3) 1.0049(3) .2603(4) .0570(10) Uani 1.00 C C25 .7216(3) .9900(3) .3826(4) .0520(10) Uani 1.00 C C26 .6283(3) 1.0283(4) .4216(5) .0670(10) Uani 1.00 C C27 .6383(4) 1.0168(4) .5397(5) .0730(10) Uani 1.00 C C28 .7390(4) .9634(4) .6135(4) .0620(10) Uani 1.00 C C29 .8287(3) .9266(3) .5712(4) .0550(10) Uani 1.00 C C30 .7872(3) .8284(3) .1690(4) .0600(10) Uani 1.00 C C31 .8843(3) .7365(3) .1736(4) .0540(10) Uani 1.00 C C32 .9380(4) .6765(4) .0918(5) .0710(10) Uani 1.00 C C33 1.0282(5) .6001(4) .1583(7) .088(2) Uani 1.00 C C34 1.0244(5) .6187(4) .2730(7) .093(2) Uani 1.00 C H1 .2705 .4809 .3226 .0632 Uiso 1.00 H H2 .1820 .3557 .2545 .0766 Uiso 1.00 H H3 .2752 .1899 .1766 .0742 Uiso 1.00 H H4 .4539 .1557 .1655 .0632 Uiso 1.00 H H5 .5971 .2366 .1786 .0531 Uiso 1.00 H H6 .6323 .2534 .3242 .0531 Uiso 1.00 H H7 .7413 .3514 .3978 .0620 Uiso 1.00 H H8 .7610 .3531 .2749 .0620 Uiso 1.00 H H9 .8670 .4847 .3798 .0817 Uiso 1.00 H H10 .8444 .6607 .4421 .0990 Uiso 1.00 H H11 .6740 .7721 .4545 .0961 Uiso 1.00 H H12 .5269 .7083 .4152 .0793 Uiso 1.00 H H13 .5971 .4573 .1280 .0566 Uiso 1.00 H H14 .6052 .3422 .0764 .0566 Uiso 1.00 H H15 .3995 .3214 -.0834 .0691 Uiso 1.00 H H16 .2052 .4480 -.1133 .0778 Uiso 1.00 H H17 .2214 .5994 .0395 .0737 Uiso 1.00 H H18 1.1880 .8045 .3873 .0641 Uiso 1.00 H H19 1.2805 .7814 .2470 .0772 Uiso 1.00 H H20 1.1802 .8379 .0524 .0822 Uiso 1.00 H H21 .9879 .9148 .0024 .0766 Uiso 1.00 H H22 .8177 .9432 .0616 .0718 Uiso 1.00 H H23 .8438 1.0326 .1669 .0718 Uiso 1.00 H H24 .7258 1.0717 .2665 .0689 Uiso 1.00 H H25 .6530 .9983 .1974 .0689 Uiso 1.00 H H26 .5576 1.0623 .3674 .0805 Uiso 1.00 H H27 .5754 1.0459 .5697 .0876 Uiso 1.00 H H28 .7463 .9519 .6939 .0748 Uiso 1.00 H H29 .8990 .8897 .6231 .0660 Uiso 1.00 H H30 .7439 .8203 .2119 .0723 Uiso 1.00 H H31 .7438 .8341 .0835 .0723 Uiso 1.00 H H32 .9192 .6839 .0063 .0847 Uiso 1.00 H H33 1.0818 .5454 .1258 .1056 Uiso 1.00 H H34 1.0758 .5786 .3380 .1112 Uiso 1.00 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 Cu1 .0366(2) .0348(2) .0426(2) -.0069(2) .0165(2) .0020(2) Cu2 .0342(2) .0457(2) .0406(2) -.0064(2) .0080(2) .0113(2) Cl1 .0480(5) .0418(4) .0490(5) .0020(4) .0197(4) .0033(3) Cl2 .0438(5) .0605(5) .0484(5) -.0093(4) .0053(4) .0209(4) Cl3 .0479(5) .0580(5) .0538(5) -.0130(4) .0194(4) -.0036(4) Cl4 .0457(5) .0917(8) .0722(7) -.0143(5) .0145(5) .0244(6) O1 .0520(10) .0480(10) .0520(10) -.0070(10) .0190(10) .0080(10) O2 .071(2) .078(2) .082(2) -.008(2) .031(2) .030(2) O3 .110(4) .136(4) .162(5) -.053(3) .042(3) -.063(4) O4 .168(5) .063(2) .152(4) .002(3) .077(4) -.017(3) O5 .370(10) .164(6) .109(4) .080(7) .038(6) .055(4) O6 .230(9) .280(10) .330(10) -.144(8) .210(9) -.061(9) O7 .109(3) .136(4) .083(3) -.024(3) .003(2) -.013(3) O8 .106(4) .161(5) .236(7) .017(3) .052(4) .140(5) O9 .064(2) .101(3) .127(3) -.005(2) .029(2) .021(3) O10 .097(3) .235(6) .100(3) -.103(4) .052(3) -.039(3) N1 .0390(10) .0430(10) .0390(10) -.0080(10) .0130(10) .0060(10) N2 .0390(10) .0410(10) .0400(10) -.0050(10) .0170(10) .0090(10) N3 .049(2) .051(2) .052(2) -.0180(10) .0140(10) .0100(10) N4 .043(2) .047(2) .047(2) -.0110(10) .0120(10) .0070(10) N5 .041(2) .049(2) .047(2) -.0050(10) .0080(10) .0090(10) N6 .043(2) .048(2) .052(2) -.0100(10) .0150(10) .0110(10) C1 .045(2) .056(2) .058(2) -.014(2) .020(2) .004(2) C2 .051(2) .079(3) .068(3) -.027(2) .017(2) .010(2) C3 .070(3) .062(2) .060(2) -.035(2) .012(2) .007(2) C4 .063(2) .047(2) .052(2) -.020(2) .017(2) .007(2) C5 .050(2) .039(2) .036(2) -.0100(10) .0130(10) .0080(10) C6 .050(2) .036(2) .046(2) -.0030(10) .022(2) .0080(10) C7 .035(2) .062(2) .056(2) -.006(2) .015(2) .015(2) C8 .042(2) .069(2) .044(2) -.019(2) .010(2) .013(2) C9 .056(2) .098(3) .060(2) -.038(2) .013(2) .011(2) C10 .089(4) .109(4) .072(3) -.064(3) .017(3) .006(3) C11 .101(4) .075(3) .087(3) -.057(3) .030(3) -.003(3) C12 .071(3) .056(2) .074(3) -.027(2) .020(2) .005(2) C13 .051(2) .052(2) .046(2) -.011(2) .023(2) .011(2) C14 .053(2) .044(2) .040(2) -.0100(10) .018(2) .0120(10) C15 .069(3) .055(2) .050(2) -.024(2) .013(2) .007(2) C16 .056(2) .076(3) .063(3) -.023(2) .003(2) .027(2) C17 .051(2) .066(2) .070(3) -.008(2) .019(2) .025(2) C18 .047(2) .054(2) .056(2) -.013(2) .014(2) .007(2) C19 .052(2) .073(3) .071(3) -.019(2) .028(2) -.002(2) C20 .077(3) .075(3) .073(3) -.029(2) .041(3) .002(2) C21 .083(3) .065(2) .052(2) -.026(2) .025(2) .010(2) C22 .060(2) .044(2) .049(2) -.014(2) .017(2) .007(2) C23 .056(2) .065(2) .047(2) -.005(2) .009(2) .019(2) C24 .039(2) .057(2) .059(2) .000(2) .007(2) .010(2) C25 .042(2) .048(2) .059(2) -.007(2) .014(2) .004(2) C26 .045(2) .069(3) .077(3) -.007(2) .019(2) .005(2) C27 .056(3) .078(3) .093(3) -.022(2) .038(3) -.006(3) C28 .064(3) .073(3) .065(3) -.027(2) .029(2) .007(2) C29 .052(2) .059(2) .059(2) -.016(2) .018(2) .014(2) C30 .046(2) .062(2) .062(2) -.016(2) .008(2) .001(2) C31 .049(2) .052(2) .060(2) -.021(2) .010(2) .006(2) C32 .071(3) .063(3) .072(3) -.022(2) .023(2) -.008(2) C33 .070(3) .064(3) .124(5) -.010(2) .036(3) .004(3) C34 .078(4) .075(3) .125(5) .004(3) .033(4) .047(3) 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 Cu1 Cl1 . . 2.2480(10) yes Cu1 Cl1 . 2_666 2.9330(10) yes Cu1 O1 . . 2.750(3) yes Cu1 N1 . . 1.977(3) yes Cu1 N2 . . 2.034(3) yes Cu1 N3 . . 1.984(3) yes Cu2 Cl2 . . 2.2440(10) yes Cu2 Cl2 . 2_776 2.8960(10) yes Cu2 O2 . . 2.864(4) yes Cu2 N4 . . 1.977(3) yes Cu2 N5 . . 2.046(3) yes Cu2 N6 . . 1.985(3) yes Cl3 O3 . . 1.362(5) no Cl3 O4 . . 1.373(4) no Cl3 O5 . . 1.318(6) no Cl3 O6 . . 1.347(6) no Cl4 O7 . . 1.400(4) no Cl4 O8 . . 1.392(5) no Cl4 O9 . . 1.412(4) no Cl4 O10 . . 1.393(4) no O1 C14 . . 1.371(4) no O1 C17 . . 1.373(5) no O2 C31 . . 1.363(5) no O2 C34 . . 1.363(6) no N1 C1 . . 1.342(5) no N1 C5 . . 1.347(4) no N2 C6 . . 1.477(4) no N2 C7 . . 1.496(5) no N2 C13 . . 1.508(4) no N3 C8 . . 1.346(5) no N3 C12 . . 1.346(5) no N4 C18 . . 1.352(5) no N4 C22 . . 1.345(5) no N5 C23 . . 1.495(5) no N5 C24 . . 1.486(5) no N5 C30 . . 1.504(5) no N6 C25 . . 1.349(5) no N6 C29 . . 1.348(5) no C1 C2 . . 1.370(6) no C1 H1 . . .960 no C2 C3 . . 1.383(6) no C2 H2 . . .960 no C3 C4 . . 1.382(6) no C3 H3 . . .960 no C4 C5 . . 1.383(5) no C4 H4 . . .960 no C5 C6 . . 1.505(5) no C6 H5 . . .960 no C6 H6 . . .960 no C7 C8 . . 1.500(6) no C7 H7 . . .960 no C7 H8 . . .960 no C8 C9 . . 1.397(6) no C9 C10 . . 1.381(7) no C9 H9 . . .960 no C10 C11 . . 1.354(8) no C10 H10 . . .960 no C11 C12 . . 1.389(7) no C11 H11 . . .960 no C12 H12 . . .960 no C13 C14 . . 1.469(5) no C13 H13 . . .960 no C13 H14 . . .960 no C14 C15 . . 1.357(5) no C15 C16 . . 1.406(6) no C15 H15 . . .960 no C16 C17 . . 1.324(6) no C16 H16 . . .960 no C17 H17 . . .960 no C18 C19 . . 1.368(6) no C18 H18 . . .960 no C19 C20 . . 1.376(7) no C19 H19 . . .960 no C20 C21 . . 1.372(7) no C20 H20 . . .960 no C21 C22 . . 1.378(6) no C21 H21 . . .960 no C22 C23 . . 1.504(6) no C23 H22 . . .960 no C23 H23 . . .960 no C24 C25 . . 1.496(6) no C24 H24 . . .960 no C24 H25 . . .960 no C25 C26 . . 1.388(6) no C26 C27 . . 1.385(7) no C26 H26 . . .960 no C27 C28 . . 1.374(7) no C27 H27 . . .960 no C28 C29 . . 1.367(6) no C28 H28 . . .960 no C29 H29 . . .960 no C30 C31 . . 1.472(6) no C30 H30 . . .960 no C30 H31 . . .960 no C31 C32 . . 1.353(6) no C32 C33 . . 1.424(8) no C32 H32 . . .960 no C33 C34 . . 1.319(9) no C33 H33 . . .960 no C34 H34 . . .960 no