#------------------------------------------------------------------------------ #$Date: 2008-01-13 23:15:36 +0100 (Sun, 13 Jan 2008) $ #$Revision: 14 $ #$URL: svn://www.crystallography.net/cod/cif/8/8101489.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_8101489 _journal_name_full 'Zeitschrift fur Kristallographie - NCS' _journal_year 1999 _publ_section_title ; Structure of 1,3-dimethylbenzimidazole-2-selenone ; loop_ _publ_author_name 'Ayd\?in, Abdullah' 'Soylu, H\"useyin' 'K\"uc\"ukbay, Hasan' 'Akkurt, Mehmet' 'Ercan, Filiz' _chemical_formula_sum 'C9 H10 N2 Se' _chemical_formula_weight 225.15 _symmetry_cell_setting 'Monoclinic' _symmetry_space_group_name_H-M 'P 21/n' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 7.4136(11) _cell_length_b 14.3392(13) _cell_length_c 9.2247(12) _cell_angle_alpha 90.00 _cell_angle_beta 107.702(12) _cell_angle_gamma 90.00 _cell_volume 934.2(2) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.601 _diffrn_ambient_temperature 293(2) _refine_ls_R_factor_obs 0.0380 _refine_ls_wR_factor_obs 0.1151 loop_ _atom_site_label _atom_site_type_symbol _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_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Se1 Se 0.14943(11) 0.18246(5) 0.61588(8) 0.0877(7) Uani 1 d . . . N1 N 0.1634(8) 0.1610(4) 0.9286(7) 0.0696(15) Uani 1 d . . . N2 N 0.2334(7) 0.0346(3) 0.8287(5) 0.0636(14) Uani 1 d . . . C1 C 0.1830(8) 0.1230(5) 0.7971(7) 0.0666(17) Uani 1 d . . . C2 C 0.1993(8) 0.0968(4) 1.0414(7) 0.0620(16) Uani 1 d . . . C3 C 0.1915(10) 0.0981(6) 1.1888(8) 0.0766(19) Uani 1 d . . . H3 H 0.1576 0.1520 1.2302 0.092 Uiso 1 calc R . . C4 C 0.2334(11) 0.0210(8) 1.2692(10) 0.095(3) Uani 1 d . . . H4 H 0.2295 0.0226 1.3690 0.114 Uiso 1 calc R . . C5 C 0.2850(11) -0.0654(6) 1.2137(10) 0.098(3) Uani 1 d . . . H5 H 0.3157 -0.1175 1.2765 0.117 Uiso 1 calc R . . C6 C 0.2878(10) -0.0694(5) 1.0606(9) 0.079(2) Uani 1 d . . . H6 H 0.3176 -0.1237 1.0178 0.095 Uiso 1 calc R . . C7 C 0.2431(8) 0.0131(5) 0.9794(7) 0.0692(17) Uani 1 d . . . C8 C 0.0983(11) 0.2569(6) 0.9352(9) 0.089(2) Uani 1 d . . . H8A H 0.0854 0.2875 0.8401 0.133 Uiso 1 calc R . . H8B H 0.1888 0.2899 1.0157 0.133 Uiso 1 calc R . . H8C H -0.0220 0.2561 0.9543 0.133 Uiso 1 calc R . . C9 C 0.2557(11) -0.0361(5) 0.7206(9) 0.0781(19) Uani 1 d . . . H9A H 0.2934 -0.0941 0.7730 0.117 Uiso 1 calc R . . H9B H 0.3509 -0.0162 0.6763 0.117 Uiso 1 calc R . . H9C H 0.1376 -0.0443 0.6419 0.117 Uiso 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Se1 0.1087(10) 0.0885(10) 0.0681(10) 0.0128(3) 0.0302(6) -0.0027(3) N1 0.078(3) 0.068(3) 0.068(4) -0.009(3) 0.030(3) -0.005(3) N2 0.069(3) 0.071(3) 0.048(3) -0.002(2) 0.013(2) -0.001(2) C1 0.061(3) 0.063(4) 0.076(4) -0.008(3) 0.022(3) -0.014(3) C2 0.058(3) 0.073(4) 0.054(4) -0.007(3) 0.015(3) -0.007(3) C3 0.083(4) 0.094(5) 0.054(4) -0.006(4) 0.023(3) -0.013(4) C4 0.079(5) 0.146(8) 0.059(5) -0.002(5) 0.018(3) -0.019(5) C5 0.083(5) 0.124(7) 0.081(5) 0.037(5) 0.016(4) -0.015(4) C6 0.080(4) 0.070(4) 0.080(5) 0.013(4) 0.015(4) -0.008(3) C7 0.061(3) 0.087(4) 0.062(4) -0.002(3) 0.023(3) -0.012(3) C8 0.092(5) 0.078(5) 0.099(5) -0.014(4) 0.034(4) -0.001(4) C9 0.091(5) 0.076(4) 0.075(5) -0.003(4) 0.036(4) 0.009(3) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Se1 C1 1.825(7) . y N1 C2 1.355(9) . y N1 C1 1.377(8) . y N1 C8 1.464(9) . y N2 C1 1.328(8) . y N2 C7 1.404(8) . y N2 C9 1.466(7) . y C2 C3 1.378(10) . y C2 C7 1.409(9) . n C3 C4 1.315(14) . n C4 C5 1.436(12) . n C5 C6 1.419(12) . n C6 C7 1.386(9) . n