#------------------------------------------------------------------------------ #$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $ #$Revision: 26029 $ #$URL: svn://www.crystallography.net/cod/cif/2/2009122.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_2009122 _journal_name_full 'Acta Crystallographica Section C' _journal_year 1999 _journal_volume 55 _journal_page_first 1850 _journal_page_last 1852 _publ_section_title ; 10,11-Dibromo-3,6-ditosyl-3,6-diazabicyclo[6.4.0]dodeca-1(8),9,11-triene ; loop_ _publ_author_name '\,Samil I\,s\?ik' 'Sema \"Ozt\"urk' 'Hoong-Kun Fun' 'Erbil A\~gar' 'Selami \,Sa\,smaz' _chemical_formula_sum 'C24 H24 Br2 N2 O4 S2' _chemical_formula_weight 628.39 _symmetry_cell_setting 'tetragonal' _symmetry_space_group_name_H-M 'P 41 21 2' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z+1/2' '-y+1/2, x+1/2, z+1/4' 'y+1/2, -x+1/2, z+3/4' '-x+1/2, y+1/2, -z+1/4' 'x+1/2, -y+1/2, -z+3/4' 'y, x, -z' '-y, -x, -z+1/2' _cell_length_a 10.44750(10) _cell_length_b 10.44750(10) _cell_length_c 22.8183(2) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 2490.62(4) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.676 _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_assembly _atom_site_disorder_group _atom_site_type_symbol Br1 .04476(6) .15878(5) .06404(3) .05399(19) Uani d . 1 . . Br N1 -.4179(4) -.2432(4) .02261(17) .0391(9) Uani d . 1 . . N S1 -.52505(13) -.14329(13) -.00104(5) .0448(3) Uani d . 1 . . S O1 -.4703(4) -.0186(4) .0037(2) .0677(12) Uani d . 1 . . O O2 -.5668(4) -.1908(5) -.05674(15) .0710(13) Uani d . 1 . . O C1 -.4507(5) -.3791(5) .0235(2) .0422(11) Uani d . 1 . . C C2 -.3106(5) -.1995(6) .0588(2) .0430(12) Uani d . 1 . . C C3 -.1964(4) -.1456(5) .02582(19) .0362(10) Uani d . 1 . . C C4 -.1373(4) -.0399(5) .05092(19) .0395(10) Uani d . 1 . . C C5 -.0310(5) .0173(4) .0257(2) .0373(10) Uani d . 1 . . C C6 -.6547(5) -.1560(5) .04804(18) .0367(9) Uani d . 1 . . C C7 -.6507(6) -.0914(5) .1012(2) .0453(12) Uani d . 1 . . C C8 -.7480(6) -.1090(5) .1410(2) .0484(13) Uani d . 1 . . C C9 -.8495(5) -.1915(5) .1297(2) .0446(12) Uani d . 1 . . C C10 -.8521(5) -.2535(5) .0757(2) .0495(12) Uani d D 1 . . C C11 -.7564(5) -.2365(6) .0352(2) .0473(12) Uani d D 1 . . C C12 -.9534(6) -.2136(6) .1736(3) .0686(18) Uani d . 1 . . C H12A -.9231 -.2706 .2035 .103 Uiso calc R 1 . . H H12B -1.0263 -.2508 .1545 .103 Uiso calc R 1 . . H H12C -.9775 -.1335 .1911 .103 Uiso calc R 1 . . H H1A -.547(4) -.392(4) .0182(18) .026(11) Uiso d . 1 . . H H1B -.421(6) -.414(6) .057(3) .060(18) Uiso d . 1 . . H H2A -.282(5) -.263(6) .080(2) .044(16) Uiso d . 1 . . H H2B -.344(5) -.131(6) .086(2) .055(16) Uiso d . 1 . . H H4 -.173(5) .003(5) .087(2) .051(15) Uiso d . 1 . . H H7 -.582(6) -.033(6) .109(3) .059(17) Uiso d . 1 . . H H8 -.748(5) -.073(5) .177(2) .053(15) Uiso d . 1 . . H H10 -.921(4) -.306(5) .067(3) .08(2) Uiso d D 1 . . H H11 -.762(7) -.283(6) .0008(19) .09(2) Uiso d D 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 Br1 .0590(4) .0472(3) .0558(3) -.0123(3) -.0088(3) -.0070(3) N1 .034(2) .040(2) .043(2) -.0009(17) .0025(16) -.0037(17) S1 .0484(7) .0493(7) .0368(6) .0085(6) .0105(5) .0056(5) O1 .072(3) .044(2) .088(3) .007(2) .034(3) .014(2) O2 .070(3) .111(4) .0314(19) .022(3) .0021(18) .002(2) C1 .040(3) .036(2) .051(3) -.001(2) .005(2) -.004(2) C2 .045(3) .052(3) .033(2) -.009(2) .003(2) -.007(2) C3 .039(2) .039(2) .032(2) .000(2) .0001(17) -.0007(19) C4 .040(2) .043(3) .036(2) .001(2) -.0015(18) -.004(2) C5 .038(2) .035(2) .039(2) -.0019(19) -.0084(19) -.0020(18) C6 .042(2) .036(2) .032(2) .010(2) .0014(18) .0031(18) C7 .055(3) .037(3) .044(3) .000(3) .004(2) -.005(2) C8 .064(3) .044(3) .037(3) .007(3) .010(2) -.005(2) C9 .045(3) .039(3) .050(3) .011(2) .008(2) .010(2) C10 .040(3) .052(3) .057(3) .006(3) -.001(2) -.003(2) C11 .044(3) .057(3) .041(3) .013(2) -.005(2) -.007(2) C12 .074(4) .063(4) .069(4) .000(3) .029(4) .003(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 Br1 C5 . 1.892(4) yes N1 C1 . 1.461(6) yes N1 C2 . 1.465(6) yes N1 S1 . 1.623(4) yes S1 O1 . 1.427(4) yes S1 O2 . 1.432(4) yes S1 C6 . 1.763(5) yes C1 C1 7 1.508(9) ? C1 H1A . 1.02(4) ? C1 H1B . .90(6) ? C2 C3 . 1.519(7) ? C2 H2A . .87(6) ? C2 H2B . 1.02(6) ? C3 C4 . 1.389(7) ? C3 C3 7 1.397(9) ? C4 C5 . 1.386(7) ? C4 H4 . 1.01(5) ? C5 C5 7 1.372(9) ? C6 C11 . 1.386(8) ? C6 C7 . 1.389(7) ? C7 C8 . 1.376(8) ? C7 H7 . .96(6) ? C8 C9 . 1.391(8) ? C8 H8 . .91(6) ? C9 C10 . 1.393(7) ? C9 C12 . 1.496(7) ? C10 C11 . 1.373(8) ? C10 H10 . .92(2) ? C11 H11 . .93(2) ? C12 H12A . .9600 ? C12 H12B . .9600 ? C12 H12C . .9600 ? _cod_database_code 2009122