#------------------------------------------------------------------------------ #$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2013829.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_2013829 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2004 _journal_volume 60 _journal_page_first m35 _journal_page_last m38 _publ_section_title ; Bis(saccharinato-\kN)complexes of zinc(II) with N,N-bidentate 2-aminomethylpyridine and 2-aminoethylpyridine ; loop_ _publ_author_name 'Yilmaz*, Veysel T.' 'Caglar, Sema' 'Harrison, William T. A.' _chemical_formula_moiety 'C26 H24 N6 O6 S2 Zn' _chemical_formula_sum 'C26 H24 N6 O6 S2 Zn' _chemical_formula_iupac '[Zn (C7 H4 N O3 S)2 (C6 H8 N2)2]' _chemical_formula_weight 646.00 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/c' _symmetry_space_group_name_hall '-P 2ybc' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 7.4169(4) _cell_length_b 21.5662(10) _cell_length_c 8.7502(4) _cell_angle_alpha 90.00 _cell_angle_beta 90.2570(10) _cell_angle_gamma 90.00 _cell_volume 1399.62(12) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.533 _diffrn_ambient_temperature 293(2) 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 Zn1 0.4884(3) 0.49061(7) 0.4850(2) 0.0457(3) Uani d P 0.50 . . Zn S1 0.16514(6) 0.40402(2) 0.32226(6) 0.04488(14) Uani d . 1 . . S O1 0.05939(19) 0.40975(7) 0.45979(18) 0.0543(4) Uani d . 1 . . O O2 0.1112(2) 0.44440(7) 0.2003(2) 0.0658(4) Uani d . 1 . . O O3 0.63285(18) 0.35190(7) 0.3461(2) 0.0603(4) Uani d . 1 . . O N1 0.3771(2) 0.41073(7) 0.3626(2) 0.0461(4) Uani d . 1 . . N C1 0.4689(2) 0.35778(9) 0.3295(2) 0.0451(4) Uani d . 1 . . C C2 0.3500(3) 0.30783(9) 0.2674(2) 0.0458(4) Uani d . 1 . . C C3 0.3957(3) 0.24874(11) 0.2201(3) 0.0615(6) Uani d . 1 . . C H3 0.5143 0.2350 0.2259 0.074 Uiso calc R 1 . . H C4 0.2624(4) 0.21100(11) 0.1647(3) 0.0718(7) Uani d . 1 . . C H4 0.2918 0.1712 0.1326 0.086 Uiso calc R 1 . . H C5 0.0856(4) 0.23048(12) 0.1550(3) 0.0719(7) Uani d . 1 . . C H5 -0.0015 0.2039 0.1151 0.086 Uiso calc R 1 . . H C6 0.0357(3) 0.28933(11) 0.2043(3) 0.0612(6) Uani d . 1 . . C H6 -0.0833 0.3028 0.2006 0.073 Uiso calc R 1 . . H C7 0.1717(3) 0.32650(9) 0.2588(2) 0.0470(4) Uani d . 1 . . C N2 0.4287(2) 0.55675(7) 0.30872(19) 0.0434(4) Uani d . 1 . . N N3 0.7280(2) 0.48919(8) 0.3702(2) 0.0457(4) Uani d . 1 . . N H1 0.8237 0.5026 0.4245 0.055 Uiso d R 1 . . H H2 0.7440 0.4485 0.3518 0.055 Uiso d R 1 . . H C8 0.2753(3) 0.58870(10) 0.2872(3) 0.0565(6) Uani d . 1 . . C H8 0.1916 0.5901 0.3659 0.068 Uiso calc R 1 . . H C9 0.2374(4) 0.61923(13) 0.1545(3) 0.0695(7) Uani d . 1 . . C H9 0.1280 0.6396 0.1409 0.083 Uiso calc R 1 . . H C10 0.3649(4) 0.61901(17) 0.0417(3) 0.0938(11) Uani d . 1 . . C H10 0.3457 0.6410 -0.0483 0.113 Uiso calc R 1 . . H C11 0.5204(4) 0.58616(16) 0.0627(3) 0.0902(10) Uani d . 1 . . C H11 0.6063 0.5846 -0.0142 0.108 Uiso calc R 1 . . H C12 0.5490(3) 0.55561(10) 0.1977(2) 0.0498(5) Uani d . 1 . . C C13 0.7235(3) 0.52142(15) 0.2265(3) 0.0728(8) Uani d . 1 . . C H13 0.7421 0.4918 0.1448 0.087 Uiso calc R 1 . . H H14 0.8223 0.5509 0.2239 0.087 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 Zn1 0.0329(5) 0.0547(9) 0.0495(8) 0.0104(5) 0.0128(4) 0.0176(5) S1 0.0340(2) 0.0448(2) 0.0559(3) 0.00780(18) 0.0050(2) 0.0036(2) O1 0.0370(7) 0.0616(8) 0.0643(9) 0.0058(6) 0.0121(7) -0.0064(7) O2 0.0573(9) 0.0636(9) 0.0764(11) 0.0160(8) -0.0031(9) 0.0187(8) O3 0.0371(7) 0.0634(9) 0.0804(12) 0.0140(6) 0.0054(7) -0.0027(8) N1 0.0329(7) 0.0451(8) 0.0605(11) 0.0066(6) 0.0087(7) 0.0024(7) C1 0.0391(9) 0.0487(10) 0.0477(11) 0.0095(8) 0.0101(8) 0.0045(8) C2 0.0455(10) 0.0465(10) 0.0455(11) 0.0083(8) 0.0090(9) 0.0033(8) C3 0.0676(14) 0.0533(12) 0.0638(14) 0.0156(11) 0.0121(12) -0.0016(10) C4 0.096(2) 0.0487(12) 0.0705(16) 0.0033(13) 0.0151(15) -0.0117(11) C5 0.0815(18) 0.0672(15) 0.0670(15) -0.0176(14) 0.0058(14) -0.0098(12) C6 0.0531(13) 0.0657(14) 0.0648(15) -0.0041(11) 0.0009(11) -0.0029(11) C7 0.0455(10) 0.0483(10) 0.0472(11) 0.0042(8) 0.0061(9) 0.0028(8) N2 0.0356(7) 0.0473(8) 0.0473(9) 0.0061(6) 0.0083(7) 0.0092(7) N3 0.0349(8) 0.0536(9) 0.0485(10) 0.0083(7) 0.0050(7) -0.0007(7) C8 0.0472(11) 0.0648(13) 0.0577(13) 0.0181(10) 0.0150(10) 0.0180(10) C9 0.0675(15) 0.0801(16) 0.0609(15) 0.0323(13) 0.0061(12) 0.0176(12) C10 0.093(2) 0.138(3) 0.0502(15) 0.051(2) 0.0153(14) 0.0369(16) C11 0.085(2) 0.138(3) 0.0485(14) 0.0486(18) 0.0254(13) 0.0316(16) C12 0.0472(10) 0.0611(12) 0.0413(11) 0.0109(9) 0.0099(9) 0.0031(9) C13 0.0535(13) 0.112(2) 0.0532(14) 0.0335(14) 0.0187(11) 0.0213(14) 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 Zn1 Zn1 3_666 0.512(2) ? Zn1 N3 . 2.046(3) yes Zn1 N3 3_666 2.095(3) yes Zn1 N2 . 2.146(3) yes Zn1 N2 3_666 2.161(3) yes Zn1 N1 . 2.188(2) yes Zn1 N1 3_666 2.700(2) yes S1 O2 . 1.4333(16) ? S1 O1 . 1.4447(15) ? S1 N1 . 1.6163(17) ? S1 C7 . 1.762(2) ? O3 C1 . 1.231(2) ? N1 C1 . 1.361(2) ? C1 C2 . 1.493(3) ? C2 C3 . 1.383(3) ? C2 C7 . 1.384(3) ? C3 C4 . 1.368(4) ? C3 H3 . 0.9300 ? C4 C5 . 1.379(4) ? C4 H4 . 0.9300 ? C5 C6 . 1.391(3) ? C5 H5 . 0.9300 ? C6 C7 . 1.372(3) ? C6 H6 . 0.9300 ? N2 C12 . 1.322(2) ? N2 C8 . 1.343(2) ? N2 Zn1 3_666 2.161(3) ? N3 C13 . 1.437(3) ? N3 Zn1 3_666 2.095(3) ? N3 H1 . 0.9000 ? N3 H2 . 0.9000 ? C8 C9 . 1.363(3) ? C8 H8 . 0.9300 ? C9 C10 . 1.370(3) ? C9 H9 . 0.9300 ? C10 C11 . 1.365(4) ? C10 H10 . 0.9300 ? C11 C12 . 1.368(3) ? C11 H11 . 0.9300 ? C12 C13 . 1.510(3) ? C13 H13 . 0.9700 ? C13 H14 . 0.9700 ?