#------------------------------------------------------------------------------ #$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $ #$Revision: 26029 $ #$URL: svn://www.crystallography.net/cod/cif/2/2011276.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_2011276 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2000 _journal_volume 56 _journal_page_first 952 _journal_page_last 954 _publ_section_title ; Bis[3-(o-methoxyphenyl)-1-methyltriazene 1-oxidato-O,N^3^,O']zinc(II) ; loop_ _publ_author_name 'Mukherjee, Alok K.' 'Samanta, Chitra' 'Mukherjee, Monika' 'Helliwell, M.' _chemical_name_common ; Bis[3-(o-methoxyphenyl)-1-methyltriazene 1-oxide(1-)-O,N^3^,O']zinc(II) ; _chemical_formula_moiety 'C16 H20 N6 O4 Zn' _chemical_formula_sum 'C16 H20 N6 O4 Zn' _chemical_formula_iupac '[Zn (C8 H10 N3 O2)2]' _chemical_formula_weight 425.75 _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 10.8530(10) _cell_length_b 11.5470(10) _cell_length_c 7.8210(10) _cell_angle_alpha 96.970(10) _cell_angle_beta 110.030(10) _cell_angle_gamma 86.840(10) _cell_volume 913.9(2) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.547 _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 .20340(3) .25261(3) .15980(5) .04767(15) Uani d . 1 . . Zn O1 .2841(3) .10648(18) -.0407(3) .0754(7) Uani d . 1 . . O O2 .1156(2) .28213(15) .3578(3) .0543(4) Uani d . 1 . . O O3 .4374(2) .2322(2) .3736(3) .0696(6) Uani d . 1 . . O O4 .07967(18) .33203(16) -.0583(3) .0524(4) Uani d . 1 . . O N1 .1630(2) .09339(17) .1903(3) .0432(4) Uani d . 1 . . N N2 .0963(2) .08336(17) .3001(3) .0445(4) Uani d . 1 . . N N3 .0745(2) .18202(17) .3802(3) .0457(5) Uani d . 1 . . N N4 .3148(2) .37652(17) .1394(3) .0436(4) Uani d . 1 . . N N5 .2587(2) .44876(17) .0167(3) .0440(4) Uani d . 1 . . N N6 .14082(19) .42209(17) -.0798(3) .0431(4) Uani d . 1 . . N C1 .3406(4) .1245(3) -.1719(5) .0760(9) Uani d . 1 . . C H1A .3484 .2067 -.1738 .114 Uiso calc R 1 . . H H1B .2861 .0910 -.2904 .114 Uiso calc R 1 . . H H1C .4260 .0883 -.1413 .114 Uiso calc R 1 . . H C2 .2628(3) -.0055(2) -.0158(4) .0505(6) Uani d . 1 . . C C3 .3033(3) -.1058(3) -.0990(4) .0602(7) Uani d . 1 . . C H3 .3496 -.1003 -.1782 .072 Uiso calc R 1 . . H C4 .2752(3) -.2146(3) -.0648(4) .0619(7) Uani d . 1 . . C H4 .3034 -.2820 -.1194 .074 Uiso calc R 1 . . H C5 .2053(3) -.2221(2) .0502(4) .0581(7) Uani d . 1 . . C H5A .1850 -.2950 .0713 .070 Uiso calc R 1 . . H C6 .1649(3) -.1225(2) .1350(4) .0491(6) Uani d . 1 . . C H6 .1171 -.1291 .2119 .059 Uiso calc R 1 . . H C7 .1949(2) -.0130(2) .1063(3) .0418(5) Uani d . 1 . . C C8 -.0027(3) .1848(3) .5004(4) .0610(7) Uani d . 1 . . C H8A .0486 .2172 .6214 .092 Uiso calc R 1 . . H H8B -.0277 .1070 .5042 .092 Uiso calc R 1 . . H H8C -.0800 .2322 .4548 .092 Uiso calc R 1 . . H C9 .4907(4) .1529(4) .4986(6) .0949(13) Uani d . 1 . . C H9A .4264 .0957 .4861 .142 Uiso calc R 1 . . H H9B .5172 .1928 .6203 .142 Uiso calc R 1 . . H H9C .5655 .1150 .4763 .142 Uiso calc R 1 . . H C10 .5109(3) .3234(3) .3700(4) .0520(6) Uani d . 1 . . C C11 .6397(3) .3423(3) .4817(4) .0642(8) Uani d . 1 . . C H11 .6831 .2895 .5640 .077 Uiso calc R 1 . . H C12 .7035(3) .4395(3) .4707(4) .0700(9) Uani d . 1 . . C H12 .7899 .4522 .5461 .084 Uiso calc R 1 . . H C13 .6402(3) .5174(3) .3494(5) .0651(8) Uani d . 1 . . C H13 .6839 .5830 .3434 .078 Uiso calc R 1 . . H C14 .5126(3) .4994(2) .2363(4) .0535(6) Uani d . 1 . . C H14 .4710 .5526 .1537 .064 Uiso calc R 1 . . H C15 .4453(2) .4023(2) .2446(3) .0441(5) Uani d . 1 . . C C16 .0675(3) .4941(2) -.2216(4) .0548(6) Uani d . 1 . . C H16A .0374 .4467 -.3372 .082 Uiso calc R 1 . . H H16B .1230 .5541 -.2281 .082 Uiso calc R 1 . . H H16C -.0065 .5291 -.1934 .082 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 .0590(2) .0395(2) .0518(2) -.00314(14) .02607(17) .01023(14) O1 .1168(19) .0504(11) .0907(16) -.0077(11) .0754(15) .0053(11) O2 .0765(12) .0353(8) .0626(11) -.0022(8) .0383(10) .0046(8) O3 .0610(12) .0761(14) .0709(13) -.0011(10) .0129(10) .0329(11) O4 .0506(9) .0514(10) .0557(10) -.0122(8) .0144(8) .0140(8) N1 .0556(11) .0370(9) .0449(11) -.0003(8) .0270(9) .0049(8) N2 .0573(12) .0371(9) .0469(11) -.0007(8) .0279(9) .0034(8) N3 .0599(12) .0389(10) .0462(11) .0000(8) .0285(10) .0043(8) N4 .0459(10) .0417(10) .0445(11) -.0027(8) .0159(8) .0071(8) N5 .0481(11) .0385(10) .0480(11) -.0016(8) .0182(9) .0085(8) N6 .0444(10) .0401(10) .0464(11) -.0015(8) .0159(8) .0090(8) C1 .090(2) .081(2) .082(2) .0007(18) .056(2) .0216(18) C2 .0600(15) .0466(13) .0513(14) -.0022(11) .0283(12) .0006(11) C3 .0714(18) .0600(16) .0585(16) .0012(13) .0375(14) -.0030(13) C4 .0766(19) .0478(14) .0612(17) .0043(13) .0288(15) -.0090(12) C5 .0787(19) .0391(13) .0584(16) -.0017(12) .0271(14) .0007(11) C6 .0633(15) .0409(12) .0485(14) -.0045(10) .0257(12) .0034(10) C7 .0478(12) .0400(11) .0387(12) -.0006(9) .0165(10) .0025(9) C8 .083(2) .0532(15) .0649(18) -.0006(13) .0493(16) .0026(13) C9 .088(3) .110(3) .102(3) .014(2) .036(2) .061(3) C10 .0494(13) .0660(16) .0441(13) .0024(11) .0212(11) .0053(12) C11 .0488(15) .094(2) .0502(15) .0114(14) .0183(12) .0088(15) C12 .0425(14) .107(3) .0569(17) -.0090(15) .0196(13) -.0144(17) C13 .0521(15) .074(2) .0706(19) -.0156(14) .0287(14) -.0172(16) C14 .0518(14) .0533(14) .0587(16) -.0067(11) .0255(12) -.0039(12) C15 .0422(11) .0497(13) .0422(12) -.0013(9) .0187(10) -.0012(10) C16 .0557(15) .0510(14) .0559(15) .0036(11) .0135(12) .0168(12) 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 N1 . 1.974(2) yes Zn N4 . 1.978(2) yes Zn O4 . 2.056(2) yes Zn O3 . 2.534(2) yes Zn O2 . 2.066(2) yes Zn O1 . 2.491(2) yes O1 C2 . 1.374(3) no O1 C1 . 1.404(4) no O2 N3 . 1.314(3) no O3 C10 . 1.364(4) no O3 C9 . 1.378(4) no O4 N6 . 1.321(3) no N1 N2 . 1.318(3) yes N1 C7 . 1.405(3) no N2 N3 . 1.282(3) yes N3 C8 . 1.454(3) no N4 N5 . 1.314(3) yes N4 C15 . 1.400(3) no N5 N6 . 1.275(3) yes N6 C16 . 1.450(3) no C1 H1A . .9600 no C1 H1B . .9600 no C1 H1C . .9600 no C2 C3 . 1.384(4) no C2 C7 . 1.405(3) no C3 C4 . 1.386(4) no C3 H3 . .9300 no C4 C5 . 1.372(4) no C4 H4 . .9300 no C5 C6 . 1.384(4) no C5 H5A . .9300 no C6 C7 . 1.385(3) no C6 H6 . .9300 no C8 H8A . .9600 no C8 H8B . .9600 no C8 H8C . .9600 no C9 H9A . .9600 no C9 H9B . .9600 no C9 H9C . .9600 no C10 C11 . 1.384(4) no C10 C15 . 1.403(4) no C11 C12 . 1.376(5) no C11 H11 . .9300 no C12 C13 . 1.369(5) no C12 H12 . .9300 no C13 C14 . 1.375(4) no C13 H13 . .9300 no C14 C15 . 1.391(4) no C14 H14 . .9300 no C16 H16A . .9600 no C16 H16B . .9600 no C16 H16C . .9600 no _cod_database_code 2011276