#------------------------------------------------------------------------------ #$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: svn://www.crystallography.net/cod/cif/2/20/05/2200565.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_2200565 _journal_name_full 'Acta Crystallographica, Section E' _journal_year 2001 _journal_volume 57 _journal_page_first m305 _journal_page_last m307 _publ_section_title ; Copper(II)-induced methanolysis of a stable enediol: isolation and crystallographic characterization of chloro(methylpicolinato-N,O)(picolinato-N,O)copper(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' _[local]_cod_cif_authors_sg_Hall '-P 2yn ' loop_ _publ_author_name 'Bhar, Mallika ' 'Chaudhury, Muktimoy' 'Tiekink, Edward R. T.' _chemical_formula_moiety 'C13 H11 Cl Cu N2 O4' _chemical_formula_sum 'C13 H11 Cl Cu N2 O4' _chemical_formula_iupac '[Cu Cl (C6 H4 N O2) (C7 H7 N O2)]' _chemical_formula_weight 358.24 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz ' +x, +y, +z' '1/2-x,1/2+y,1/2-z' ' -x, -y, -z' '1/2+x,1/2-y,1/2+z' _cell_length_a 10.415(2) _cell_length_b 9.466(2) _cell_length_c 14.357(6) _cell_angle_alpha 90 _cell_angle_beta 105.88(2) _cell_angle_gamma 90 _cell_volume 1361.4(6) _cell_formula_units_Z 4 _cell_measurement_temperature 173 _exptl_crystal_density_diffrn 1.748 _diffrn_ambient_temperature 173 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_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_type_symbol Cu .07757(3) .07383(3) .397225(19) .02233(9) Uani d . 1 . . Cu Cl1 -.02125(6) .19152(6) .49830(4) .02622(13) Uani d . 1 . . Cl O1 .14409(16) -.07055(17) .32304(12) .0259(3) Uani d . 1 . . O O2 .06930(19) -.22470(18) .20241(13) .0336(4) Uani d . 1 . . O O3 .14506(16) .29462(18) .34497(12) .0285(4) Uani d . 1 . . O O4 .29089(17) .46077(17) .42006(12) .0273(4) Uani d . 1 . . O N1 -.08537(19) .0590(2) .28732(13) .0227(4) Uani d . 1 . . N N2 .26237(18) .1045(2) .48374(14) .0227(4) Uani d . 1 . . N C1 -.0753(2) -.0422(2) .22439(16) .0209(4) Uani d . 1 . . C C2 -.1773(2) -.0683(3) .14132(17) .0274(5) Uani d . 1 . . C H2 -.1685 -.1407 .0976 .040(3) Uiso calc R 1 . . H C3 -.2919(3) .0125(3) .12300(18) .0327(6) Uani d . 1 . . C H3 -.3637 -.0042 .0669 .040(3) Uiso calc R 1 . . H C4 -.3006(2) .1178(3) .18728(18) .0339(6) Uani d . 1 . . C H4 -.3778 .1759 .1755 .040(3) Uiso calc R 1 . . H C5 -.1955(2) .1377(3) .26911(18) .0306(5) Uani d . 1 . . C H5 -.2020 .2096 .3137 .040(3) Uiso calc R 1 . . H C6 .0559(2) -.1211(2) .25102(17) .0236(5) Uani d . 1 . . C C7 .3226(2) .2294(2) .48179(16) .0215(4) Uani d . 1 . . C C8 .4473(2) .2604(3) .54277(17) .0264(5) Uani d . 1 . . C H8 .4879 .3496 .5396 .040(3) Uiso calc R 1 . . H C9 .5121(2) .1585(3) .60882(18) .0309(5) Uani d . 1 . . C H9 .5970 .1774 .6524 .040(3) Uiso calc R 1 . . H C10 .4509(3) .0298(3) .60995(18) .0313(5) Uani d . 1 . . C H10 .4938 -.0422 .6536 .040(3) Uiso calc R 1 . . H C11 .3259(2) .0065(3) .54657(18) .0283(5) Uani d . 1 . . C H11 .2840 -.0824 .5478 .040(3) Uiso calc R 1 . . H C12 .2438(2) .3303(2) .40733(16) .0228(4) Uani d . 1 . . C C13 .2138(3) .5656(3) .3533(2) .0341(6) Uani d . 1 . . C H13A .2559 .6585 .3683 .040(3) Uiso calc R 1 . . H H13B .1227 .5693 .3601 .040(3) Uiso calc R 1 . . H H13C .2109 .5394 .2867 .040(3) Uiso calc R 1 . . 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 Cu .01902(14) .02343(15) .02114(15) .00178(11) -.00026(10) -.00417(11) Cl1 .0264(3) .0265(3) .0245(3) -.0010(2) .0048(2) -.0060(2) O1 .0231(8) .0265(8) .0274(8) .0046(7) .0056(7) -.0007(7) O2 .0423(10) .0241(8) .0353(10) .0049(8) .0121(8) -.0070(7) O3 .0238(8) .0299(9) .0265(8) -.0026(7) -.0021(7) .0082(7) O4 .0296(9) .0190(8) .0288(9) .0021(7) .0006(7) .0028(7) N1 .0227(9) .0212(9) .0211(9) .0013(7) .0008(7) -.0018(7) N2 .0196(9) .0239(9) .0218(9) .0004(8) .0008(7) .0002(8) C1 .0259(11) .0173(9) .0193(10) -.0024(8) .0060(8) .0004(8) C2 .0320(12) .0259(12) .0222(11) -.0058(10) .0037(9) -.0023(9) C3 .0307(13) .0382(14) .0234(12) -.0063(11) -.0025(10) .0025(10) C4 .0244(12) .0421(15) .0309(13) .0098(11) -.0001(10) .0054(11) C5 .0286(12) .0324(12) .0275(12) .0077(10) .0020(10) -.0038(10) C6 .0284(12) .0188(10) .0257(11) .0002(9) .0110(9) .0030(9) C7 .0224(10) .0207(10) .0198(10) .0015(8) .0033(8) .0003(8) C8 .0229(11) .0256(11) .0272(12) -.0024(9) .0012(9) .0006(9) C9 .0233(12) .0341(13) .0295(12) -.0021(10) -.0028(10) .0039(11) C10 .0284(12) .0325(13) .0278(12) .0033(10) -.0013(10) .0106(10) C11 .0260(12) .0235(11) .0316(12) -.0015(9) .0015(10) .0053(10) C12 .0224(11) .0238(11) .0220(11) .0007(9) .0056(9) .0005(9) C13 .0361(14) .0244(12) .0374(14) .0062(11) .0028(11) .0075(11) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Cu Cl1 . 2.2855(8) yes Cu O1 . 1.9712(17) yes Cu O3 . 2.3903(17) yes Cu N1 . 1.981(2) yes Cu N2 . 2.0058(19) yes O1 C6 . 1.274(3) yes O2 C6 . 1.233(3) yes O3 C12 . 1.212(3) yes O4 C12 . 1.323(3) yes O4 C13 . 1.458(3) yes N1 C1 . 1.340(3) yes N1 C5 . 1.332(3) yes N2 C7 . 1.342(3) yes N2 C11 . 1.337(3) yes C1 C2 . 1.385(3) no C1 C6 . 1.512(3) no C2 C3 . 1.382(4) no C3 C4 . 1.378(4) no C4 C5 . 1.382(3) no C7 C8 . 1.385(3) no C7 C12 . 1.500(3) no C8 C9 . 1.391(3) no C9 C10 . 1.377(4) no C10 C11 . 1.387(3) no _cod_database_code 2200565