#------------------------------------------------------------------------------ #$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $ #$Revision: 14 $ #$URL: svn://www.crystallography.net/cod/cif/2/2200409.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_2200409 _journal_name_full 'Acta Crystallographica, Section E' _journal_year 2001 _journal_volume 57 _journal_page_first m371 _journal_page_last m372 _publ_section_title ; Di-\m-chloro-bis[(2-pyridinecarboxylato-N,O)(2-pyridinecarboxylic acid-N,O)cadmium(II)] ethanol solvate ; loop_ _publ_author_name 'Odoko, Mamiko' 'Isomoto, Noriko' 'Okabe, Nobuo' _chemical_formula_moiety 'C24 H18 Cd2 Cl2 N4 O8, C2 H6 O' _chemical_formula_sum 'C26 H24 Cd2 Cl2 N4 O9' _chemical_formula_iupac '[Cd2 Cl2 (C6 H4 N O2)2 (C6 H5 N O2)2], C2 H6 O1' _chemical_formula_weight 840.29 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c m' loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,1/2+z x,1/2-y,-z -x,1/2+y,1/2-z -x,-y,-z x,y,1/2-z -x,1/2+y,z x,1/2-y,1/2+z _cell_length_a 9.891(2) _cell_length_b 15.4430(10) _cell_length_c 20.664(2) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 3156.0(10) _cell_formula_units_Z 4 _cell_measurement_temperature 296.2 _exptl_crystal_density_diffrn 1.768 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 Cd1 .20564(3) .12230(2) .65888(2) .03931(9) Uani d . 1.00 . . Cd Cl1 .1025(2) .21642(10) .7500 .0468(4) Uani d S 1.00 . . Cl Cl2 .3023(2) .02320(10) .7500 .0541(5) Uani d S 1.00 . . Cl O1 .3435(3) .0558(2) .5833(2) .0526(10) Uani d . 1.00 . . O O2 .5308(4) .0687(2) .5256(2) .0780(10) Uani d . 1.00 . . O O3 .0739(3) .1890(2) .5797(2) .0487(9) Uani d . 1.00 . . O O4 -.1066(3) .1742(2) .5169(2) .0580(10) Uani d . 1.00 . . O O5 .719(2) .1230(10) .7500 .305(9) Uiso d S 1.00 . . O N1 .3854(4) .2148(2) .6370(2) .0419(10) Uani d . 1.00 . . N N8 .0398(4) .0267(2) .6260(2) .0412(10) Uani d . 1.00 . . N C2 .4776(5) .1822(3) .5958(2) .0450(10) Uani d . 1.00 . . C C3 .5942(5) .2270(4) .5794(3) .072(2) Uani d . 1.00 . . C C4 .6138(6) .3091(4) .6059(3) .086(2) Uani d . 1.00 . . C C5 .5199(7) .3419(4) .6466(3) .073(2) Uani d . 1.00 . . C C6 .4066(5) .2935(3) .6618(2) .0540(10) Uani d . 1.00 . . C C7 .4465(5) .0951(3) .5673(2) .0490(10) Uani d . 1.00 . . C C9 -.0448(4) .0553(3) .5804(2) .0400(10) Uani d . 1.00 . . C C10 -.1442(5) .0037(3) .5533(3) .057(2) Uani d . 1.00 . . C C11 -.1547(6) -.0814(4) .5753(3) .065(2) Uani d . 1.00 . . C C12 -.0686(7) -.1101(3) .6215(3) .068(2) Uani d . 1.00 . . C C13 .0257(6) -.0549(3) .6468(2) .0550(10) Uani d . 1.00 . . C C14 -.0221(5) .1473(3) .5584(2) .0420(10) Uani d . 1.00 . . C C15 .643(2) -.0140(10) .7500 .174(7) Uiso d S 1.00 . . C C16 .717(2) .043(2) .7220(10) .179(10) Uiso d P .50 . . C H2 .5000 .0000 .5000 .0717 Uiso calc S 1.00 . . H H3 .6586 .2026 .5504 .0866 Uiso calc . 1.00 . . H H4 -.1341 .2500 .5000 .0717 Uiso calc S 1.00 . . H H5 .6924 .3413 .5957 .1043 Uiso calc . 1.00 . . H H6 .5321 .3974 .6652 .0874 Uiso calc . 1.00 . . H H7 .3416 .3171 .6905 .0652 Uiso calc . 1.00 . . H H10 -.2039 .0257 .5211 .0686 Uiso calc . 1.00 . . H H11 -.2215 -.1191 .5578 .0783 Uiso calc . 1.00 . . H H12 -.0747 -.1684 .6362 .0814 Uiso calc . 1.00 . . H H13 .0825 -.0753 .6806 .0658 Uiso calc . 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 Cd1 .0415(2) .0344(2) .0420(2) -.00050(10) .00260(10) -.00350(10) Cl1 .0572(10) .0411(8) .0420(8) .0181(8) .0000 .0000 Cl2 .0640(10) .0466(9) .0520(10) .0239(8) .0000 .0000 O1 .052(2) .048(2) .058(2) -.007(2) .015(2) -.020(2) O2 .063(2) .078(3) .093(3) -.015(2) .036(2) -.043(2) O3 .056(2) .034(2) .057(2) -.0060(10) -.010(2) .0060(10) O4 .041(2) .064(2) .069(2) -.004(2) -.008(2) .027(2) N1 .045(2) .039(2) .042(2) -.002(2) .002(2) -.006(2) N8 .049(2) .030(2) .044(2) -.004(2) .002(2) .002(2) C2 .042(2) .045(2) .048(3) -.003(2) .005(2) -.007(2) C3 .051(3) .081(4) .083(4) -.018(3) .015(3) -.021(4) C4 .069(4) .079(4) .110(5) -.038(3) .018(4) -.022(4) C5 .087(4) .056(3) .075(4) -.025(3) .007(3) -.014(3) C6 .062(3) .043(2) .058(3) -.005(2) .003(3) -.012(2) C7 .044(3) .051(3) .053(3) .001(2) .004(2) -.011(2) C9 .044(2) .038(2) .039(2) -.005(2) .009(2) .001(2) C10 .048(3) .060(3) .064(3) -.016(2) .003(3) .000(3) C11 .072(4) .056(3) .068(3) -.032(3) .000(3) -.004(3) C12 .089(4) .033(2) .081(4) -.018(3) .009(4) .002(3) C13 .068(3) .035(2) .061(3) -.001(2) .000(3) .007(2) C14 .041(2) .044(2) .040(2) .001(2) .009(2) .006(2) 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 Cd1 Cl1 . . 2.5880(10) yes Cd1 Cl2 . . 2.6080(10) yes Cd1 O1 . . 2.313(3) yes Cd1 O3 . . 2.332(3) yes Cd1 N1 . . 2.326(4) yes Cd1 N8 . . 2.309(4) yes O1 C7 . . 1.231(5) no O2 C7 . . 1.267(5) no O2 H2 . . 1.224 no O3 C14 . . 1.229(5) no O4 C14 . . 1.267(5) no O4 H4 . . 1.252 no O5 C16 . . 1.36(2) no O5 C16 . 6_556 1.36(2) no N1 C2 . . 1.344(5) no N1 C6 . . 1.335(5) no N8 C9 . . 1.335(5) no N8 C13 . . 1.340(5) no C2 C3 . . 1.387(7) no C2 C7 . . 1.500(6) no C3 C4 . . 1.396(8) no C3 H3 . . .951 no C4 C5 . . 1.352(8) no C4 H5 . . .946 no C5 C6 . . 1.383(7) no C5 H6 . . .947 no C6 H7 . . .947 no C9 C10 . . 1.385(6) no C9 C14 . . 1.508(6) no C10 C11 . . 1.395(7) no C10 H10 . . .952 no C11 C12 . . 1.355(8) no C11 H11 . . .952 no C12 C13 . . 1.367(7) no C12 H12 . . .951 no C13 H13 . . .950 no C15 C16 . . 1.27(2) no C15 C16 . 6_556 1.27(2) no