#------------------------------------------------------------------------------ #$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2200685.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_2200685 _journal_name_full 'Acta Crystallographica, Section E' _journal_year 2001 _journal_volume 57 _journal_page_first m462 _journal_page_last m464 _publ_section_title ; Diaquabis(N,N-diethylnicotinamide)bis(2-hydroxybenzoato)zinc(II) ; loop_ _publ_author_name 'Necefoglu, Hacali' 'Clegg, William' 'Scott, Andrew J.' _chemical_formula_moiety 'C34 H42 N4 O10 Zn' _chemical_formula_sum 'C34 H42 N4 O10 Zn' _chemical_formula_iupac '[Zn (C7 H5 O3)2 (C10 H14 N2 O)2 (H2 O)2]' _chemical_formula_weight 732.09 _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 7.652(7) _cell_length_b 8.903(6) _cell_length_c 14.664(16) _cell_angle_alpha 97.38(8) _cell_angle_beta 95.06(7) _cell_angle_gamma 114.22(6) _cell_volume 892.5(14) _cell_formula_units_Z 1 _cell_measurement_temperature 298(2) _exptl_crystal_density_diffrn 1.362 _diffrn_ambient_temperature 298(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 Zn .5000 .5000 .5000 .0431(2) Uani d S 1 . . Zn O1 .7598(4) .5036(4) .5719(2) .0555(7) Uani d D 1 . . O H1A .769(9) .423(6) .587(4) .10(2) Uiso d D 1 . . H H1B .767(9) .567(6) .619(3) .10(2) Uiso d D 1 . . H N1 .6859(4) .7123(4) .4449(2) .0454(7) Uani d . 1 . . N C1 .6663(6) .8557(5) .4531(3) .0479(9) Uani d . 1 . . C H1 .5691 .8641 .4843 .057 Uiso calc R 1 . . H C2 .7837(6) .9916(5) .4174(3) .0539(10) Uani d . 1 . . C H2 .7661 1.0895 .4245 .065 Uiso calc R 1 . . H C3 .9270(6) .9797(5) .3712(3) .0509(10) Uani d . 1 . . C H3 1.0069 1.0694 .3459 .061 Uiso calc R 1 . . H C4 .9520(5) .8332(5) .3624(2) .0431(9) Uani d . 1 . . C C5 .8293(6) .7034(5) .4019(3) .0461(9) Uani d . 1 . . C H5 .8476 .6060 .3982 .055 Uiso calc R 1 . . H C6 1.1174(6) .8132(5) .3234(3) .0476(9) Uani d . 1 . . C O2 1.2340(4) .7879(4) .3756(2) .0630(8) Uani d . 1 . . O N2 1.1388(5) .8276(5) .2346(2) .0580(9) Uani d . 1 . . N C7 1.3127(8) .8214(6) .2019(4) .0772(15) Uani d . 1 . . C H7A 1.4223 .8808 .2514 .093 Uiso calc R 1 . . H H7B 1.3396 .8800 .1498 .093 Uiso calc R 1 . . H C8 1.2965(11) .6483(8) .1722(5) .108(2) Uani d . 1 . . C H8A 1.4202 .6546 .1598 .163 Uiso calc R 1 . . H H8B 1.2022 .5943 .1169 .163 Uiso calc R 1 . . H H8C 1.2568 .5852 .2210 .163 Uiso calc R 1 . . H C9 .9911(9) .8369(7) .1663(3) .0779(15) Uani d . 1 . . C H9A 1.0563 .9086 .1238 .093 Uiso calc R 1 . . H H9B .9190 .8882 .1990 .093 Uiso calc R 1 . . H C10 .8532(12) .6721(9) .1118(6) .134(3) Uani d . 1 . . C H10A .7612 .6867 .0691 .201 Uiso calc R 1 . . H H10B .7859 .6009 .1532 .201 Uiso calc R 1 . . H H10C .9229 .6217 .0776 .201 Uiso calc R 1 . . H O3 .5262(4) .3424(3) .38810(18) .0514(7) Uani d . 1 . . O C11 .4457(6) .3091(4) .3048(3) .0455(9) Uani d . 1 . . C O4 .2814(4) .3064(4) .2802(2) .0644(8) Uani d . 1 . . O C12 .5516(6) .2715(5) .2300(3) .0459(9) Uani d . 1 . . C C13 .4707(6) .2373(5) .1359(3) .0546(10) Uani d . 1 . . C O5 .3004(6) .2377(5) .1080(2) .0830(10) Uani d . 1 . . O H5A .2557 .2617 .1536 .125 Uiso calc R 1 . . H C14 .5704(8) .2019(6) .0682(3) .0712(14) Uani d . 1 . . C H14 .5183 .1805 .0056 .085 Uiso calc R 1 . . H C15 .7453(9) .1982(7) .0927(4) .0820(15) Uani d . 1 . . C H15 .8100 .1721 .0468 .098 Uiso calc R 1 . . H C16 .8262(8) .2330(6) .1854(4) .0735(13) Uani d . 1 . . C H16 .9456 .2316 .2020 .088 Uiso calc R 1 . . H C17 .7288(6) .2698(5) .2530(3) .0558(10) Uani d . 1 . . C H17 .7837 .2938 .3153 .067 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 Zn .0461(4) .0449(4) .0400(4) .0179(3) .0129(3) .0141(3) O1 .0563(18) .063(2) .0539(19) .0304(16) .0113(14) .0148(16) N1 .0475(18) .0452(18) .0451(18) .0190(15) .0129(14) .0129(14) C1 .052(2) .051(2) .049(2) .0277(19) .0108(18) .0124(18) C2 .067(3) .050(2) .058(2) .035(2) .014(2) .0169(19) C3 .054(2) .050(2) .052(2) .0200(19) .0139(19) .0196(18) C4 .046(2) .044(2) .040(2) .0183(17) .0089(16) .0120(16) C5 .050(2) .043(2) .049(2) .0216(18) .0090(18) .0120(17) C6 .050(2) .043(2) .053(2) .0197(18) .0132(19) .0148(18) O2 .0632(19) .075(2) .0636(19) .0388(16) .0135(15) .0200(15) N2 .068(2) .065(2) .052(2) .0342(19) .0218(18) .0193(17) C7 .093(4) .077(3) .084(3) .046(3) .051(3) .033(3) C8 .143(6) .089(4) .135(6) .072(4) .080(5) .044(4) C9 .107(4) .090(4) .054(3) .054(3) .024(3) .024(3) C10 .131(7) .108(5) .138(7) .036(5) -.027(5) .022(5) O3 .0654(18) .0523(16) .0399(15) .0274(14) .0116(13) .0101(12) C11 .048(2) .0358(19) .050(2) .0137(17) .0138(18) .0106(16) O4 .0568(19) .077(2) .0593(18) .0320(16) .0071(14) .0028(15) C12 .054(2) .040(2) .042(2) .0174(18) .0147(17) .0093(16) C13 .061(3) .054(2) .049(2) .024(2) .008(2) .0092(19) O5 .085(3) .108(3) .060(2) .050(2) .0021(18) .005(2) C14 .097(4) .072(3) .043(2) .034(3) .018(2) .005(2) C15 .097(4) .092(4) .066(3) .047(3) .037(3) .010(3) C16 .071(3) .084(3) .076(3) .042(3) .023(3) .012(3) C17 .060(3) .059(2) .052(2) .028(2) .013(2) .0089(19) 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 Zn O1 2_666 2.153(4) no Zn O1 . 2.153(4) yes Zn O3 2_666 2.098(3) no Zn O3 . 2.098(3) yes Zn N1 2_666 2.153(4) no Zn N1 . 2.154(4) yes O1 H1A . .81(4) no O1 H1B . .81(4) no N1 C1 . 1.337(5) no N1 C5 . 1.338(5) no C1 C2 . 1.378(6) no C1 H1 . .930 no C2 C3 . 1.372(6) no C2 H2 . .930 no C3 C4 . 1.386(6) no C3 H3 . .930 no C4 C5 . 1.389(5) no C4 C6 . 1.499(6) no C5 H5 . .930 no C6 O2 . 1.234(5) no C6 N2 . 1.342(5) no N2 C7 . 1.473(6) no N2 C9 . 1.478(6) no C7 C8 . 1.497(7) no C7 H7A . .970 no C7 H7B . .970 no C8 H8A . .960 no C8 H8B . .960 no C8 H8C . .960 no C9 C10 . 1.478(9) no C9 H9A . .970 no C9 H9B . .970 no C10 H10A . .960 no C10 H10B . .960 no C10 H10C . .960 no C11 O3 . 1.259(5) yes C11 O4 . 1.266(5) yes C11 C12 . 1.502(6) no C12 C17 . 1.375(6) no C12 C13 . 1.403(6) no C13 O5 . 1.332(6) no C13 C14 . 1.385(6) no O5 H5A . .820 no C14 C15 . 1.369(8) no C14 H14 . .930 no C15 C16 . 1.383(8) no C15 H15 . .930 no C16 C17 . 1.376(6) no C16 H16 . .930 no C17 H17 . .930 no