#------------------------------------------------------------------------------ #$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2010616.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_2010616 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2000 _journal_volume 56 _journal_page_first 190 _journal_page_last 192 _publ_section_title ; N,N'-Dimethyl-1,4-dithiine-1,2:4,5-tetracarboximide and N,N'-dimethyl-1,4-diselenine-1,2:4,5-tetracarboximide ; _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _[local]_cod_cif_authors_sg_H-M 'P 21/n' loop_ _publ_author_name "Brisse, Fran\,cois" "Atfani, Mohamed" "Bergeron, Jean-Yves" "B\'elanger-Gari\'epy, Francine" "Armand, Michel" _chemical_formula_moiety 'C10 H6 N2 O4 S2' _chemical_formula_sum 'C10 H6 N2 O4 S2' _chemical_formula_weight 282.288 _symmetry_cell_setting Monoclinic 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 8.905(3) _cell_length_b 5.3010(10) _cell_length_c 12.035(3) _cell_angle_alpha 90.00 _cell_angle_beta 95.40(3) _cell_angle_gamma 90.00 _cell_volume 565.6(3) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.658 _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_group _atom_site_type_symbol S1 .13227(5) .24707(8) -.03405(3) .0405(2) Uani d . 1 . S O3 .13989(16) .1201(3) -.28970(12) .0554(4) Uani d . 1 . O O5 -.17507(15) -.5080(3) -.19908(12) .0509(4) Uani d . 1 . O N4 -.01616(17) -.2247(3) -.27447(13) .0430(4) Uani d . 1 . N C2 .04253(18) .0077(3) -.11467(14) .0361(4) Uani d . 1 . C C3 .06608(19) -.0154(4) -.23578(15) .0406(4) Uani d . 1 . C C4 -.0334(3) -.3094(5) -.38962(16) .0599(6) Uani d . 1 . C C5 -.09333(19) -.3266(4) -.19146(15) .0394(4) Uani d . 1 . C C6 -.05317(18) -.1718(3) -.08879(14) .0359(4) Uani d . 1 . C H4A -.1294 -.2552 -.4244 .090 Uiso calc R 1 . H H4B -.0278 -.4902 -.3918 .090 Uiso calc R 1 . H H4C .0457 -.2389 -.4289 .090 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 S1 .0436(3) .0342(3) .0442(3) -.00843(16) .00654(19) -.00373(17) O3 .0603(8) .0546(9) .0539(8) -.0087(7) .0189(7) -.0019(7) O5 .0516(7) .0426(8) .0573(8) -.0111(6) -.0015(6) -.0091(6) N4 .0431(8) .0456(9) .0406(8) -.0024(6) .0049(6) -.0105(7) C2 .0357(8) .0322(8) .0402(9) .0020(7) .0024(7) -.0027(7) C3 .0384(9) .0391(10) .0447(9) .0041(7) .0059(7) -.0029(8) C4 .0654(13) .0711(15) .0443(11) -.0066(12) .0107(9) -.0196(10) C5 .0367(9) .0347(9) .0460(10) .0022(7) -.0006(7) -.0061(8) C6 .0357(8) .0303(8) .0410(9) .0007(7) .0007(6) -.0029(7) 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 S1 C2 . 1.7447(17) y S1 C6 3 1.7427(18) y C2 C3 . 1.497(2) y C2 C6 . 1.334(2) y C3 O3 . 1.204(2) y C3 N4 . 1.386(2) y N4 C4 . 1.451(2) y N4 C5 . 1.375(2) y C4 H4A . .9600 ? C4 H4B . .9600 ? C4 H4C . .9600 ? C5 O5 . 1.204(2) y C5 C6 . 1.498(2) y C6 S1 3 1.7427(18) ? _cod_database_code 2010616