#------------------------------------------------------------------------------ #$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: svn://www.crystallography.net/cod/cif/2/01/15/2011548.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_2011548 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2000 _journal_volume 56 _journal_page_first e495 _journal_page_last e496 _publ_section_title ; Dithiocyanotobis[4,4,5,5-tetramethyl-2-(4-pyridyl-\kN)-1H-imidazoline-1-oxyl]- zinc(II) ; _space_group_IT_number 11 _symmetry_space_group_name_Hall '-P 2yb' _symmetry_space_group_name_H-M 'P 1 21/m 1' _[local]_cod_cif_authors_sg_H-M 'P 21/m' loop_ _publ_author_name 'Fettouhi, Mohammed' _chemical_formula_moiety 'C26 H32 N8 O2 S2 Zn' _chemical_formula_sum 'C26 H32 N8 O2 S2 Zn' _chemical_formula_iupac '[Zn(C~12~H~16~N~3~O)~2~(NCS)~2~]' _chemical_formula_weight 618.09 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x, -y+1/2, z' '-x, -y, -z' '-x, y-1/2, -z' _cell_length_a 6.1103(2) _cell_length_b 20.6990(10) _cell_length_c 11.7877(5) _cell_angle_alpha 90.00 _cell_angle_beta 95.302(3) _cell_angle_gamma 90.00 _cell_volume 1484.50(11) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.383 _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 Zn .37830(6) .2500 .24657(4) .04977(17) Uani d S 1 . . Zn S1 .8360(2) .2500 .58850(10) .0763(3) Uani d S 1 . . S S2 .87002(18) .2500 -.03294(10) .0718(3) Uani d S 1 . . S O1 -.1486(4) .54916(12) .09311(18) .0668(7) Uani d P .848(3) . . O O1' -.503(2) .4513(6) .3517(11) .069(4) Uani d P .152(3) . . O N1 .5387(6) .2500 .3965(3) .0656(9) Uani d S 1 . . N N2 .5555(6) .2500 .1203(3) .0709(9) Uani d S 1 . . N N3 .1723(3) .32744(10) .24257(16) .0460(5) Uani d . 1 . . N N4 -.2534(3) .54195(10) .17640(16) .0491(5) Uani d . 1 . . N N5 -.3909(4) .49661(11) .32605(19) .0602(6) Uani d . 1 . . N C1 .6628(6) .2500 .4774(3) .0522(8) Uani d S 1 . . C C2 .6876(6) .2500 .0565(3) .0519(8) Uani d S 1 . . C C3 .0542(4) .33986(13) .3306(2) .0558(6) Uani d . 1 . . C H3 .0712 .3127 .3936 .067 Uiso calc R 1 . . H C4 -.0898(4) .39033(13) .3324(2) .0556(6) Uani d . 1 . . C H4 -.1703 .3965 .3947 .067 Uiso calc R 1 . . H C5 -.1145(3) .43227(11) .24017(18) .0422(5) Uani d . 1 . . C C6 .0033(4) .41927(13) .1484(2) .0508(6) Uani d . 1 . . C H6 -.0113 .4456 .0842 .061 Uiso calc R 1 . . H C7 .1430(4) .36680(12) .1531(2) .0521(6) Uani d . 1 . . C H7 .2207 .3585 .0905 .062 Uiso calc R 1 . . H C8 -.2567(3) .48945(11) .2472(2) .0450(5) Uani d . 1 . . C C9 -.4264(4) .58903(12) .2024(2) .0525(6) Uani d . 1 . . C C10 -.4780(4) .56359(13) .3210(2) .0531(6) Uani d . 1 . . C C11 -.6128(5) .57937(18) .1075(3) .0807(9) Uani d . 1 . . C H11A -.6679 .5360 .1105 .121 Uiso calc R 1 . . H H11B -.5579 .5867 .0348 .121 Uiso calc R 1 . . H H11C -.7292 .6094 .1176 .121 Uiso calc R 1 . . H C12 -.3382(5) .65732(14) .1980(3) .0758(9) Uani d . 1 . . C H12A -.3119 .6677 .1211 .114 Uiso calc R 1 . . H H12B -.2031 .6605 .2462 .114 Uiso calc R 1 . . H H12C -.4437 .6869 .2240 .114 Uiso calc R 1 . . H C13 -.3517(5) .59922(16) .4198(2) .0707(8) Uani d . 1 . . C H13A -.1986 .6008 .4076 .106 Uiso calc R 1 . . H H13B -.3693 .5769 .4897 .106 Uiso calc R 1 . . H H13C -.4077 .6424 .4242 .106 Uiso calc R 1 . . H C14 -.7202(4) .56226(16) .3416(3) .0760(9) Uani d . 1 . . C H14A -.7356 .5461 .4168 .114 Uiso calc R 1 . . H H14B -.7984 .5346 .2864 .114 Uiso calc R 1 . . H H14C -.7794 .6052 .3346 .114 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 .0491(2) .0412(2) .0600(3) .000 .01041(18) .000 S1 .0858(7) .0726(8) .0669(7) .000 -.0122(6) .000 S2 .0629(6) .0732(7) .0829(8) .000 .0248(5) .000 O1 .0751(15) .0643(15) .0658(14) .0148(11) .0320(12) .0198(11) O1' .071(8) .054(8) .088(9) .002(6) .039(7) .021(7) N1 .0636(19) .061(2) .071(2) .000 -.0005(17) .000 N2 .067(2) .075(3) .074(2) .000 .0219(18) .000 N3 .0516(11) .0403(11) .0466(11) -.0021(8) .0066(9) -.0012(9) N4 .0509(11) .0476(12) .0487(11) -.0023(9) .0038(9) .0073(9) N5 .0632(13) .0483(13) .0733(15) .0081(10) .0288(11) .0059(11) C1 .056(2) .044(2) .058(2) .000 .0122(17) .000 C2 .0523(19) .043(2) .061(2) .000 .0049(17) .000 C3 .0731(16) .0462(15) .0496(14) .0098(12) .0140(12) .0105(11) C4 .0679(16) .0483(15) .0533(15) .0083(12) .0208(12) .0087(12) C5 .0427(11) .0394(12) .0445(12) -.0031(9) .0046(9) .0003(10) C6 .0610(15) .0484(15) .0440(13) .0047(11) .0109(11) .0054(11) C7 .0622(15) .0463(14) .0500(14) .0028(11) .0174(11) -.0006(11) C8 .0419(12) .0390(13) .0538(14) -.0015(9) .0031(10) .0017(10) C9 .0451(12) .0414(14) .0692(16) .0026(10) -.0041(11) .0050(12) C10 .0445(12) .0473(14) .0684(16) .0034(10) .0110(11) -.0030(12) C11 .0685(18) .083(2) .085(2) .0015(16) -.0203(16) .0129(18) C12 .089(2) .0431(16) .096(2) -.0062(14) .0072(18) .0054(15) C13 .0689(18) .075(2) .0673(19) .0064(15) .0028(14) -.0097(15) C14 .0515(15) .074(2) .105(2) .0016(14) .0234(16) -.0111(18) 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 N2 . 1.919(3) yes Zn N1 . 1.940(4) yes Zn N3 2 2.036(2) no Zn N3 . 2.036(2) yes S1 C1 . 1.605(4) yes S2 C2 . 1.603(4) yes O1 N4 . 1.230(3) yes O1' N5 . 1.216(12) yes N1 C1 . 1.163(5) yes N2 C2 . 1.153(5) yes N3 C7 . 1.332(3) no N3 C3 . 1.342(3) no N4 C8 . 1.372(3) no N4 C9 . 1.491(3) no N5 C8 . 1.303(3) no N5 C10 . 1.484(3) no C3 C4 . 1.367(4) yes C3 H3 . .9300 no C4 C5 . 1.389(3) yes C4 H4 . .9300 no C5 C6 . 1.380(3) yes C5 C8 . 1.475(3) yes C6 C7 . 1.379(3) yes C6 H6 . .9300 no C7 H7 . .9300 no C9 C12 . 1.515(4) no C9 C11 . 1.534(4) no C9 C10 . 1.553(4) no C10 C14 . 1.522(3) no C10 C13 . 1.526(4) no C11 H11A . .9600 no C11 H11B . .9600 no C11 H11C . .9600 no C12 H12A . .9600 no C12 H12B . .9600 no C12 H12C . .9600 no C13 H13A . .9600 no C13 H13B . .9600 no C13 H13C . .9600 no C14 H14A . .9600 no C14 H14B . .9600 no C14 H14C . .9600 no _cod_database_code 2011548