#------------------------------------------------------------------------------ #$Date: 2011-09-17 23:27:16 +0300 (Sat, 17 Sep 2011) $ #$Revision: 26029 $ #$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/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2001686 loop_ _publ_author_name 'Billing, D. G.' 'Ferg, E. E.' 'Lai, L.-L.' 'Levendis, D. C.' 'Reid, D. H.' _publ_section_title ; Structures of 2,3-diethyl-6,7-dihydro-5H-2a\l^4^-selena-2,3,4a,7a-tetraazacyclopent[cd]indene-1(2H),4(3H)-diselone and 1,4-bis(ethylimino)-5,6-dihydro-2,2a\l^4^,3-triselena-4a,6a-diazacyclopenta[cd]pentalene ; _journal_issue 5 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 917 _journal_page_last 921 _journal_volume 49 _journal_year 1993 _chemical_formula_sum 'C10 H16 N4 Se3' _chemical_formula_weight 429.146 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall 'P 2y1' _symmetry_space_group_name_H-M 'P 1 21 1' _cell_angle_alpha 90 _cell_angle_beta 99.20(2) _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 5.322(2) _cell_length_b 10.531(3) _cell_length_c 12.939(2) _cell_volume 715.85 _diffrn_radiation_type Mo _diffrn_radiation_wavelength 0.71073 _exptl_absorpt_coefficient_mu 7.484 _exptl_crystal_density_diffrn 1.99 _exptl_crystal_F_000 412 _[local]_cod_data_source_file ab1012.cif _[local]_cod_data_source_block ab1012_structure_1_of_2 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) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance C1 Se1 1.841(10) N4 Se2 2.053(7) C3 Se3 1.819(10) C7 N1 1.438(11) C2 N2 1.338(11) C2 N3 1.321(10) C4 N3 1.455(12) C9 N4 1.475(14) C6 C5 1.504(11) C10 C9 1.462(14) N1 Se2 2.044(8) C2 Se2 1.860(9) C1 N1 1.297(12) C1 N2 1.437(11) C6 N2 1.497(12) C3 N3 1.489(15) C3 N4 1.285(13) C5 C4 1.528(14) C8 C7 1.505(13) H41 C4 1.080 H51 C5 1.080 H61 C6 1.080 H71 C7 1.080 H81 C8 1.080 H83 C8 1.080 H92 C9 1.080 H102 C10 1.080 H42 C4 1.080 H52 C5 1.080 H62 C6 1.080 H72 C7 1.080 H82 C8 1.080 H91 C9 1.080 H101 C10 1.080 H103 C10 1.080 _cod_database_code 2001686