#------------------------------------------------------------------------------ #$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $ #$Revision: 14 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2200686.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_2200686 _journal_name_full 'Acta Crystallographica, Section E' _journal_year 2001 _journal_volume 57 _journal_page_first m465 _journal_page_last m466 _publ_section_title ; Diaquabis(N,N-diethylnicotinamide)bis(4-nitrobenzoato)zinc(II) ; loop_ _publ_author_name 'Necefoglu, Hacali' 'Clegg, William' 'Scott, Andrew J.' _chemical_formula_moiety 'C34 H40 N6 O12 Zn' _chemical_formula_sum 'C34 H40 N6 O12 Zn' _chemical_formula_iupac '[Zn (C7 H4 N O4)2 (C10 H14 N2 O)2 (H2 O)2]' _chemical_formula_weight 790.09 _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 7.211(3) _cell_length_b 8.588(4) _cell_length_c 16.515(7) _cell_angle_alpha 96.00(2) _cell_angle_beta 100.79(2) _cell_angle_gamma 112.09(3) _cell_volume 913.6(7) _cell_formula_units_Z 1 _cell_measurement_temperature 160(2) _exptl_crystal_density_diffrn 1.436 _diffrn_ambient_temperature 160(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 .01697(9) Uani d S 1 . . Zn O1 .79004(19) .50312(18) .56174(8) .0227(3) Uani d . 1 . . O H1A .813(4) .570(3) .6084(17) .049(7) Uiso d . 1 . . H H1B .787(4) .414(3) .5760(14) .039(7) Uiso d . 1 . . H N1 .6747(2) .71783(17) .45183(8) .0183(3) Uani d . 1 . . N C1 .6537(3) .8666(2) .46307(10) .0201(3) Uani d . 1 . . C H1 .5623 .8779 .4956 .024 Uiso calc R 1 . . H C2 .7599(3) 1.0046(2) .42920(11) .0220(4) Uani d . 1 . . C H2 .7413 1.1083 .4385 .026 Uiso calc R 1 . . H C3 .8932(3) .9895(2) .38164(11) .0218(4) Uani d . 1 . . C H3 .9659 1.0817 .3570 .026 Uiso calc R 1 . . H C4 .9188(2) .8365(2) .37061(10) .0182(3) Uani d . 1 . . C C5 .8087(2) .7051(2) .40749(10) .0186(3) Uani d . 1 . . C H5 .8288 .6018 .4012 .022 Uiso calc R 1 . . H C6 1.0807(3) .8142(2) .33073(10) .0199(4) Uani d . 1 . . C O2 1.21846(19) .78446(16) .37503(8) .0270(3) Uani d . 1 . . O N2 1.0770(2) .82976(18) .25073(9) .0229(3) Uani d . 1 . . N C7 .9084(3) .8481(2) .19266(11) .0297(4) Uani d . 1 . . C H7A .9675 .9476 .1661 .036 Uiso calc R 1 . . H H7B .8163 .8717 .2250 .036 Uiso calc R 1 . . H C8 .7817(4) .6905(3) .12447(15) .0529(6) Uani d . 1 . . C H8A .6644 .7059 .0911 .079 Uiso calc R 1 . . H H8B .7306 .5899 .1503 .079 Uiso calc R 1 . . H H8C .8681 .6741 .0880 .079 Uiso calc R 1 . . H C9 1.2497(3) .8191(2) .21772(12) .0294(4) Uani d . 1 . . C H9A 1.3808 .8874 .2603 .035 Uiso calc R 1 . . H H9B 1.2549 .8712 .1670 .035 Uiso calc R 1 . . H C10 1.2343(4) .6371(3) .19520(15) .0405(5) Uani d . 1 . . C H10A 1.3550 .6402 .1751 .061 Uiso calc R 1 . . H H10B 1.1084 .5698 .1510 .061 Uiso calc R 1 . . H H10C 1.2295 .5844 .2450 .061 Uiso calc R 1 . . H O3 .50606(18) .33955(14) .39517(7) .0205(3) Uani d . 1 . . O C11 .3897(3) .3038(2) .32227(10) .0184(3) Uani d . 1 . . C O4 .20852(18) .29485(15) .30447(7) .0240(3) Uani d . 1 . . O C12 .4800(3) .2719(2) .24946(10) .0191(3) Uani d . 1 . . C C13 .6763(3) .2716(2) .26350(11) .0207(4) Uani d . 1 . . C H13 .7549 .2913 .3194 .025 Uiso calc R 1 . . H C14 .7586(3) .2426(2) .19654(11) .0230(4) Uani d . 1 . . C H14 .8922 .2417 .2057 .028 Uiso calc R 1 . . H C15 .6390(3) .2151(2) .11612(11) .0232(4) Uani d . 1 . . C C16 .4439(3) .2160(2) .09983(11) .0244(4) Uani d . 1 . . C H16 .3664 .1974 .0438 .029 Uiso calc R 1 . . H C17 .3649(3) .2446(2) .16737(11) .0223(4) Uani d . 1 . . C H17 .2314 .2457 .1578 .027 Uiso calc R 1 . . H N3 .7240(2) .1864(2) .04415(9) .0288(4) Uani d . 1 . . N O5 .8860(2) .1667(2) .05764(9) .0508(4) Uani d . 1 . . O O6 .6269(2) .1804(2) -.02622(8) .0408(4) Uani d . 1 . . O 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 .01512(15) .01988(15) .01763(15) .00705(11) .00675(10) .00605(10) O1 .0206(7) .0264(7) .0252(7) .0128(5) .0069(5) .0072(6) N1 .0146(7) .0212(7) .0200(7) .0070(6) .0058(6) .0062(5) C1 .0177(8) .0247(8) .0211(8) .0106(7) .0075(7) .0049(7) C2 .0221(9) .0217(8) .0266(9) .0122(7) .0080(7) .0062(7) C3 .0200(9) .0220(8) .0246(9) .0074(7) .0079(7) .0096(7) C4 .0149(8) .0216(8) .0180(8) .0071(7) .0040(6) .0051(6) C5 .0173(8) .0199(8) .0202(8) .0085(7) .0056(7) .0046(6) C6 .0175(8) .0176(8) .0258(9) .0064(7) .0080(7) .0064(7) O2 .0214(6) .0356(7) .0317(7) .0163(6) .0106(5) .0132(6) N2 .0256(8) .0261(8) .0258(8) .0148(6) .0144(6) .0108(6) C7 .0378(11) .0367(10) .0255(9) .0227(9) .0121(8) .0146(8) C8 .0507(15) .0595(15) .0454(13) .0287(13) -.0042(11) .0016(11) C9 .0346(11) .0293(10) .0364(10) .0162(8) .0253(9) .0144(8) C10 .0518(14) .0359(11) .0529(13) .0267(10) .0336(11) .0163(10) O3 .0213(6) .0238(6) .0182(6) .0099(5) .0072(5) .0044(5) C11 .0203(9) .0140(7) .0209(8) .0050(6) .0081(7) .0059(6) O4 .0171(6) .0303(7) .0246(6) .0087(5) .0073(5) .0042(5) C12 .0198(8) .0157(8) .0214(8) .0052(7) .0078(7) .0044(6) C13 .0199(9) .0221(8) .0199(8) .0087(7) .0041(7) .0040(7) C14 .0188(9) .0258(9) .0255(9) .0102(7) .0063(7) .0037(7) C15 .0255(9) .0249(9) .0214(9) .0107(7) .0102(7) .0035(7) C16 .0236(9) .0302(9) .0191(8) .0118(8) .0034(7) .0033(7) C17 .0178(8) .0256(9) .0235(9) .0091(7) .0045(7) .0045(7) N3 .0275(9) .0370(9) .0237(8) .0137(7) .0104(7) .0032(7) O5 .0353(9) .0909(13) .0347(8) .0367(9) .0119(7) -.0008(8) O6 .0475(9) .0642(10) .0221(7) .0314(8) .0146(6) .0116(7) 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 2.1373(15) no Zn O1 . 2.1373(15) yes Zn O3 2_666 2.1149(14) no Zn O3 . 2.1149(14) yes Zn N1 . 2.1527(16) yes Zn N1 2_666 2.1527(16) no O1 H1A . .86(3) no O1 H1B . .81(3) no N1 C1 . 1.340(2) no N1 C5 . 1.345(2) no C1 C2 . 1.386(2) no C1 H1 . .950 no C2 C3 . 1.383(2) no C2 H2 . .950 no C3 C4 . 1.392(2) no C3 H3 . .950 no C4 C5 . 1.387(2) no C4 C6 . 1.504(2) no C5 H5 . .950 no C6 O2 . 1.243(2) no C6 N2 . 1.338(2) no N2 C7 . 1.470(2) no N2 C9 . 1.479(2) no C7 C8 . 1.517(3) no C7 H7A . .990 no C7 H7B . .990 no C8 H8A . .980 no C8 H8B . .980 no C8 H8C . .980 no C9 C10 . 1.525(3) no C9 H9A . .990 no C9 H9B . .990 no C10 H10A . .980 no C10 H10B . .980 no C10 H10C . .980 no C11 O3 . 1.264(2) yes C11 O4 . 1.255(2) yes C11 C12 . 1.518(2) no C12 C13 . 1.392(3) no C12 C17 . 1.395(2) no C13 C14 . 1.392(2) no C13 H13 . .950 no C14 C15 . 1.384(3) no C14 H14 . .950 no C15 C16 . 1.385(3) no C15 N3 . 1.474(2) no C16 C17 . 1.384(2) no C16 H16 . .950 no C17 H17 . .950 no N3 O6 . 1.225(2) no N3 O5 . 1.225(2) no