#------------------------------------------------------------------------------ #$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2001686.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_2001686 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 1993 _journal_volume C49 _journal_page_first 917 _journal_page_last 921 loop_ _publ_author_name 'Billing, D.G.' 'Ferg, E.E.' 'Lai, L.-L.' 'Levendis, D.C.' 'Reid, D.H.' _chemical_formula_moiety ? _chemical_formula_sum 'C10 H16 N4 Se3' _chemical_formula_weight 429.146 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21 1' _symmetry_space_group_name_Hall 'P 2y1' _cell_length_a 5.322(2) _cell_length_b 10.531(3) _cell_length_c 12.939(2) _cell_angle_alpha 90 _cell_angle_beta 99.20(2) _cell_angle_gamma 90 _cell_volume 715.85 _cell_formula_units_Z 2 _exptl_crystal_density_diffrn 1.99 _exptl_crystal_density_meas ? _exptl_crystal_F_000 412 _exptl_absorpt_coefficient_mu 7.484 _diffrn_radiation_type Mo _diffrn_radiation_wavelength 0.71073 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Se1 .0786(2) -.4860 .89710(10) .058 Se2 .6466(2) -.1652(2) .84350(10) .043 Se3 1.0355(2) -.1728(2) .54480(10) .065 N1 .3927(14) -.2690(8) .9116(6) .042(2) N2 .4118(13) -.3847(8) .7657(6) .040(2) N3 .6908(13) -.2927(8) .6626(6) .044(2) N4 .8695(14) -.1107(9) .7356(7) .048(2) C1 .3080(17) -.3706(11) .8610(8) .043(3) C2 .5747(16) -.2947(10) .7456(6) .038(2) C3 .8627(18) -.1827(15) .6550(8) .055(3) C4 .6409(18) -.3905(11) .5826(7) .056(3) C5 .5698(17) -.5140(11) .6328(8) .060(3) C6 .3516(16) -.4940(11) .6919(7) .056(3) C7 .3292(17) -.2330(11) 1.0115(7) .055(3) C8 .509(2) -.2925(12) 1.0999(8) .072(4) C9 1.0111(16) .0102(13) .7486(8) .062(3) C10 .881(2) .1154(11) .6885(9) .075(4) H41 .4857(18) -.3610(11) .5232(7) .087(9) H42 .8093(18) -.4054(11) .5474(7) .087(9) H51 .7327(17) -.5480(11) .6862(8) .087(9) H52 .5156(17) -.5838(11) .5722(8) .087(9) H61 .3232(16) -.5787(11) .7356(7) .087(9) H62 .1806(16) -.4735(11) .6375(7) .087(9) H71 .3406(17) -.1309(11) 1.0190(7) .087(9) H72 .1375(17) -.2637(11) 1.0157(7) .087(9) H81 .456(2) -.2637(12) 1.1737(8) .087(9) H82 .701(2) -.2619(12) 1.0964(8) .087(9) H83 .498(2) -.3946(12) 1.0931(8) .087(9) H91 1.1935(16) -.0038(13) .7239(8) .087(9) H92 1.0395(16) .0356(13) .8306(8) .087(9) H101 .996(2) .2002(11) .7020(9) .087(9) H102 .6992(2) .1316(11) .7128(9) .087(9) H103 .853(2) .0922(11) .6061(9) .087(9)