#------------------------------------------------------------------------------ #$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $ #$Revision: 14 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2012562.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_2012562 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2002 _journal_volume 58 _journal_page_first o193 _journal_page_last o194 _publ_section_title ; 1,3-Bis(2,4-dibromophenyl)triazene ; loop_ _publ_author_name 'H\"orner, Manfredo' 'Casagrande, Ivan C.' 'Bordinhao, Jairo' 'M\"ossmer, C\"acilia M.' _chemical_formula_moiety 'C12 H7 Br4 N3' _chemical_formula_sum 'C12 H7 Br4 N3' _chemical_formula_weight 512.85 _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 10.701(5) _cell_length_b 9.949(5) _cell_length_c 13.888(5) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1478.6(11) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 2.304 _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 Br3 .47146(7) .04492(7) -.23083(5) .0345(2) Uani d . 1 . . Br Br4 .27792(6) -.43594(8) -.07722(6) .0377(2) Uani d . 1 . . Br Br1 1.02540(6) .31836(8) -.06805(5) .0340(2) Uani d . 1 . . Br Br2 1.23075(7) .17883(10) .29211(5) .0455(2) Uani d . 1 . . Br N3 .6699(5) .0053(6) -.0729(4) .0258(12) Uani d . 1 . . N H3 .6679 .0662 -.1168 .031 Uiso calc R 1 . . H N2 .7566(5) .0105(6) -.0041(4) .0251(12) Uani d . 1 . . N N1 .8307(5) .1083(5) -.0163(4) .0255(12) Uani d . 1 . . N C31 .5827(5) -.0980(6) -.0739(4) .0198(13) Uani d . 1 . . C C32 .4850(6) -.0983(7) -.1410(4) .0267(14) Uani d . 1 . . C C33 .3964(5) -.1995(7) -.1443(5) .0285(16) Uani d . 1 . . C H33 .3339 -.1986 -.1908 .034 Uiso calc R 1 . . H C34 .4023(5) -.3008(7) -.0780(5) .0260(15) Uani d . 1 . . C C35 .4975(6) -.3041(7) -.0084(5) .0288(15) Uani d . 1 . . C H35 .5005 -.3732 .0367 .035 Uiso calc R 1 . . H C36 .5859(6) -.2044(7) -.0074(4) .0264(15) Uani d . 1 . . C H36 .6495 -.2073 .0383 .032 Uiso calc R 1 . . H C11 .9217(5) .1192(7) .0579(4) .0231(14) Uani d . 1 . . C C12 1.0164(6) .2143(7) .0455(4) .0250(14) Uani d . 1 . . C C13 1.1087(6) .2326(7) .1144(4) .0281(15) Uani d . 1 . . C H13 1.1720 .2954 .1054 .034 Uiso calc R 1 . . H C14 1.1042(6) .1554(8) .1961(4) .0300(16) Uani d . 1 . . C C15 1.0126(6) .0584(8) .2108(5) .0364(18) Uani d . 1 . . C H15 1.0124 .0052 .2658 .044 Uiso calc R 1 . . H C16 .9225(6) .0441(7) .1411(5) .0279(15) Uani d . 1 . . C H16 .8594 -.0188 .1505 .034 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 Br3 .0336(4) .0362(4) .0335(4) -.0021(3) -.0129(3) .0050(3) Br4 .0223(3) .0322(4) .0585(5) -.0081(3) -.0077(3) -.0024(4) Br1 .0283(4) .0367(4) .0369(4) -.0100(3) -.0060(3) .0048(3) Br2 .0261(4) .0766(6) .0339(4) .0073(4) -.0136(3) -.0163(4) N3 .019(3) .024(3) .034(3) -.003(2) -.009(2) .003(2) N2 .020(3) .031(3) .024(3) .003(3) -.006(2) -.004(2) N1 .022(3) .024(3) .031(3) -.002(2) -.012(2) -.005(3) C31 .014(3) .022(3) .023(3) -.001(3) .004(2) -.007(3) C32 .023(3) .031(4) .026(3) .006(3) -.003(3) .000(3) C33 .011(3) .038(4) .036(3) -.001(3) -.008(3) -.007(3) C34 .009(3) .031(4) .038(3) -.001(3) .001(3) -.009(3) C35 .021(3) .021(3) .044(4) .001(3) -.001(3) .001(3) C36 .019(3) .032(4) .028(3) .000(3) -.005(3) .001(3) C11 .013(3) .029(4) .027(3) .000(3) -.001(2) -.005(3) C12 .029(3) .022(3) .024(3) .002(3) -.001(3) -.008(3) C13 .016(3) .037(4) .031(3) .001(3) -.001(3) -.009(3) C14 .018(3) .047(4) .026(3) .001(3) -.004(3) -.016(3) C15 .030(4) .052(5) .027(3) .015(4) -.003(3) .006(4) C16 .020(3) .028(4) .036(3) -.003(3) .001(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 Br3 C32 . 1.900(7) yes Br4 C34 . 1.892(6) yes Br1 C12 . 1.890(6) yes Br2 C14 . 1.913(6) yes N3 N2 . 1.332(7) yes N3 C31 . 1.388(8) yes N3 H3 . .8600 yes N2 N1 . 1.267(7) yes N1 C11 . 1.422(7) yes C31 C32 . 1.400(8) no C31 C36 . 1.405(9) no C32 C33 . 1.384(9) no C33 C34 . 1.366(9) no C33 H33 . .9300 no C34 C35 . 1.404(9) no C35 C36 . 1.371(9) no C35 H35 . .9300 no C36 H36 . .9300 no C11 C16 . 1.376(9) no C11 C12 . 1.397(9) no C12 C13 . 1.386(8) no C13 C14 . 1.371(9) no C13 Br3 4_666 3.419(6) yes C13 H13 . .9300 no C14 C15 . 1.391(10) no C14 Br3 4_666 3.455(7) yes C15 C16 . 1.373(9) no C15 H15 . .9300 no C16 Br1 3_755 3.788(7) yes C16 H16 . .9300 no