#------------------------------------------------------------------------------ #$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: svn://www.crystallography.net/cod/cif/2/2006180.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_2006180 _journal_name_full 'Acta Crystallographica' _journal_year 1997 _journal_volume C53 _journal_page_first 809 _journal_page_last 811 _publ_section_title ; N-Methylbenzothiazole-2(3H)-selone, C~8~H~7~NSSe ; loop_ _publ_author_name 'Husebye, Steinar' 'Lindeman*, Sergey V.' 'Rudd, Martin D.' _chemical_formula_sum 'C8 H7 N S Se' _chemical_formula_weight 228.17 _symmetry_cell_setting 'monoclinic' _symmetry_space_group_name_H-M 'C 2' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 32.403(6) _cell_length_b 7.668(2) _cell_length_c 14.127(3) _cell_angle_alpha 90.00 _cell_angle_beta 109.20(3) _cell_angle_gamma 90.00 _cell_volume 3314.8(13) _cell_formula_units_Z 16 _cell_measurement_temperature 103(2) _exptl_crystal_density_diffrn 1.829 _diffrn_ambient_temperature 103(2) _refine_ls_R_factor_obs .0529 _refine_ls_wR_factor_obs .1244 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_group _atom_site_type_symbol Se1 .16685(2) .10792(8) .65432(4) .0217(2) Uani d . 1 . Se S1 .26212(5) .2063(2) .78234(11) .0199(3) Uani d . 1 . S C2 .2130(2) .1079(7) .7703(5) .0189(12) Uani d . 1 . C N3 .2144(2) .0342(6) .8588(4) .0169(10) Uani d . 1 . N C4 .2541(2) .0532(7) .9370(4) .0163(12) Uani d . 1 . C C5 .2641(2) -.0043(7) 1.0354(5) .0182(12) Uani d . 1 . C H5A .2434(2) -.0688(7) 1.0558(5) .042(12) Uiso calc R 1 . H C6 .3048(2) .0347(8) 1.1025(5) .0215(13) Uani d . 1 . C H6A .3118(2) -.0011(8) 1.1704(5) .042(12) Uiso calc R 1 . H C7 .3359(2) .1255(8) 1.0731(5) .0215(13) Uani d . 1 . C H7A .3639(2) .1487(8) 1.1203(5) .042(12) Uiso calc R 1 . H C8 .3258(2) .1820(8) .9743(5) .0211(13) Uani d . 1 . C H8A .3466(2) .2443(8) .9535(5) .042(12) Uiso calc R 1 . H C9 .2851(2) .1458(7) .9077(5) .0193(13) Uani d . 1 . C C10 .1774(2) -.0573(8) .8725(5) .0208(13) Uani d . 1 . C H10A .1501(2) -.010(5) .826(3) .056(16) Uiso calc R 1 . H H10B .1778(11) -.042(6) .9417(13) .056(16) Uiso calc R 1 . H H10C .1793(10) -.1817(14) .859(4) .056(16) Uiso calc R 1 . H Se1A -.07573(2) .01661(10) .58003(6) .0338(2) Uani d . 1 . Se S1A .02278(6) -.0529(2) .62839(13) .0260(4) Uani d . 1 . S C2A -.0295(2) -.1309(9) .6068(4) .0234(14) Uani d . 1 . C N3A -.0299(2) -.3054(7) .6105(4) .0233(11) Uani d . 1 . N C4A .0115(2) -.3839(8) .6303(4) .0221(13) Uani d . 1 . C C5A .0210(3) -.5612(9) .6368(5) .0298(15) Uani d . 1 . C H5AA -.0012(3) -.6459(9) .6300(5) .039(11) Uiso calc R 1 . H C6A .0638(3) -.6096(10) .6536(5) .032(2) Uani d . 1 . C H6AA .0710(3) -.7301(10) .6572(5) .039(11) Uiso calc R 1 . H C7A .0968(2) -.4873(9) .6654(5) .0274(15) Uani d . 1 . C H7AA .1261(2) -.5242(9) .6782(5) .039(11) Uiso calc R 1 . H C8A .0867(2) -.3118(9) .6584(4) .0229(13) Uani d . 1 . C H8AA .1089(2) -.2269(9) .6655(4) .039(11) Uiso calc R 1 . H C9A .0444(2) -.2617(8) .6411(4) .0207(13) Uani d . 1 . C C10A -.0687(3) -.4058(10) .5958(5) .032(2) Uani d . 1 . C H10D -.0943(3) -.334(3) .563(5) .08(2) Uiso calc R 1 . H H10E -.0698(12) -.445(8) .6608(7) .08(2) Uiso calc R 1 . H H10F -.0684(12) -.507(5) .554(5) .08(2) 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 Se1 .0300(4) .0250(3) .0107(3) .0036(3) .0074(2) -.0011(2) S1 .0314(9) .0222(7) .0106(7) -.0031(6) .0131(6) -.0004(5) C2 .032(3) .013(3) .017(3) .002(2) .015(3) -.004(2) N3 .026(3) .020(2) .008(2) -.001(2) .010(2) -.002(2) C4 .023(3) .015(3) .013(3) .005(2) .009(2) .001(2) C5 .029(3) .016(3) .014(3) .000(2) .013(2) .001(2) C6 .031(4) .019(3) .012(3) .001(3) .003(3) .003(2) C7 .032(4) .020(3) .012(3) .007(3) .007(3) .000(2) C8 .023(3) .024(3) .016(3) .003(3) .007(2) -.002(2) C9 .032(4) .019(3) .015(3) -.003(2) .018(3) -.003(2) C10 .021(3) .026(3) .019(3) -.007(3) .012(3) -.003(2) Se1A .0284(4) .0483(5) .0272(4) .0135(3) .0125(3) .0129(3) S1A .0256(9) .0268(8) .0259(8) .0014(7) .0088(7) .0045(6) C2A .032(4) .037(3) .004(3) .005(3) .008(2) .005(2) N3A .027(3) .034(3) .009(2) -.003(2) .007(2) -.003(2) C4A .033(4) .029(3) .003(3) -.004(3) .005(2) -.003(2) C5A .039(4) .029(3) .023(3) -.004(3) .013(3) -.004(3) C6A .044(4) .029(3) .027(4) .001(3) .015(3) -.003(3) C7A .034(4) .036(4) .012(3) .007(3) .008(3) -.003(3) C8A .028(3) .032(3) .010(3) .001(3) .008(2) .001(2) C9A .032(4) .026(3) .004(2) .001(3) .006(2) .001(2) C10A .039(4) .045(4) .016(3) -.003(3) .013(3) -.002(3) 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 Se1 C2 . 1.820(7) no S1 C2 . 1.718(7) no S1 C9 . 1.743(6) no C2 N3 . 1.359(8) no N3 C4 . 1.400(8) no N3 C10 . 1.457(8) no C4 C5 . 1.391(8) no C4 C9 . 1.400(8) no C5 C6 . 1.380(9) no C6 C7 . 1.397(10) no C7 C8 . 1.394(9) no C8 C9 . 1.373(9) no Se1A C2A . 1.814(7) no S1A C2A . 1.727(7) no S1A C9A . 1.733(6) no C2A N3A . 1.339(9) no N3A C4A . 1.412(9) no N3A C10A . 1.430(9) no C4A C9A . 1.387(9) no C4A C5A . 1.390(10) no C5A C6A . 1.379(11) no C6A C7A . 1.391(11) no C7A C8A . 1.381(9) no C8A C9A . 1.367(10) no