#------------------------------------------------------------------------------ #$Date: 2009-11-16 03:43:51 +0200 (Mon, 16 Nov 2009) $ #$Revision: 853 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2010612.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_2010612 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2000 _journal_volume 56 _journal_page_first 140 _journal_page_last 141 _publ_section_title ; (Triphenylarsine)iodinemonobromine: a charge transfer adduct in which arsenic selectively bonds to iodine ; _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _[local]_cod_cif_authors_sg_H-M 'P 21/c' loop_ _publ_author_name 'Cross, Wendy I.' 'Dahalan, Mohjat Z.' 'Godfrey, Stephen M.' 'Jaiboon, Nongnuch' 'McAuliffe, Charles A.' 'Pritchard, Robin G.' 'Thompson, Graeme M.' _chemical_formula_sum 'C18 H15 As Br I' _chemical_formula_iupac '[As (Br I) (C6 H5)3]' _chemical_formula_weight 513.03 _symmetry_cell_setting 'monoclinic' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 9.1198(13) _cell_length_b 9.960(2) _cell_length_c 19.483(3) _cell_angle_alpha 90.00 _cell_angle_beta 92.176(12) _cell_angle_gamma 90.00 _cell_volume 1768.4(6) _cell_formula_units_Z 4 _cell_measurement_temperature 203(2) _exptl_crystal_density_diffrn 1.927 _diffrn_ambient_temperature 203(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 I1 .25473(4) .91923(4) .664462(18) .03120(14) Uani d . 1 . . I Br1 .09272(6) 1.09119(6) .75101(3) .03675(18) Uani d . 1 . . Br As1 .38469(6) .74618(6) .58831(3) .02898(17) Uani d . 1 . . As C1 .2719(5) .7190(6) .5051(3) .0295(13) Uani d . 1 . . C C2 .2100(6) .5955(6) .4894(3) .0313(13) Uani d . 1 . . C H2 .2251 .5227 .5195 .038 Uiso calc R 1 . . H C3 .1261(6) .5788(7) .4295(3) .0411(15) Uani d . 1 . . C H3 .0847 .4945 .4189 .049 Uiso calc R 1 . . H C4 .1029(6) .6847(7) .3854(3) .0386(15) Uani d . 1 . . C H4 .0469 .6726 .3444 .046 Uiso calc R 1 . . H C5 .1619(6) .8089(7) .4013(3) .0400(15) Uani d . 1 . . C H5 .1447 .8819 .3715 .048 Uiso calc R 1 . . H C6 .2476(6) .8261(6) .4621(3) .0330(13) Uani d . 1 . . C H6 .2880 .9106 .4731 .040 Uiso calc R 1 . . H C7 .3923(6) .5783(6) .6358(3) .0287(12) Uani d . 1 . . C C8 .2692(6) .5341(7) .6681(3) .0394(16) Uani d . 1 . . C H8 .1856 .5892 .6693 .047 Uiso calc R 1 . . H C9 .2686(6) .4104(7) .6984(3) .0405(15) Uani d . 1 . . C H9 .1837 .3800 .7195 .049 Uiso calc R 1 . . H C10 .3924(7) .3293(6) .6982(3) .0360(14) Uani d . 1 . . C H10 .3916 .2439 .7188 .043 Uiso calc R 1 . . H C11 .5180(7) .3760(7) .6672(3) .0397(15) Uani d . 1 . . C H11 .6027 .3222 .6674 .048 Uiso calc R 1 . . H C12 .5186(6) .4999(7) .6365(3) .0366(15) Uani d . 1 . . C H12 .6038 .5317 .6162 .044 Uiso calc R 1 . . H C13 .5814(5) .7866(6) .5633(3) .0298(13) Uani d . 1 . . C C14 .6242(6) .7721(6) .4968(3) .0348(14) Uani d . 1 . . C H14 .5554 .7487 .4617 .042 Uiso calc R 1 . . H C15 .7699(7) .7923(7) .4825(3) .0411(16) Uani d . 1 . . C H15 .7999 .7864 .4369 .049 Uiso calc R 1 . . H C16 .8710(6) .8212(7) .5346(4) .0408(16) Uani d . 1 . . C H16 .9703 .8323 .5246 .049 Uiso calc R 1 . . H C17 .8283(6) .8338(7) .6006(4) .0442(17) Uani d . 1 . . C H17 .8979 .8553 .6358 .053 Uiso calc R 1 . . H C18 .6838(6) .8151(7) .6160(3) .0408(16) Uani d . 1 . . C H18 .6546 .8215 .6616 .049 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 I1 .0184(2) .0404(2) .0344(2) -.00318(16) -.00319(14) -.00032(17) Br1 .0309(3) .0378(4) .0420(3) .0022(3) .0070(2) .0009(3) As1 .0137(3) .0406(4) .0325(3) -.0029(2) -.0011(2) -.0015(3) C1 .012(3) .037(4) .038(3) .004(2) -.004(2) .001(3) C2 .022(3) .035(3) .037(3) -.001(3) .002(2) -.007(3) C3 .024(3) .050(4) .049(4) -.012(3) -.005(3) -.012(3) C4 .019(3) .058(4) .039(3) .001(3) -.006(2) -.011(3) C5 .025(3) .054(4) .040(3) .009(3) -.007(3) -.001(3) C6 .021(3) .033(3) .045(3) .001(2) -.001(3) -.005(3) C7 .022(3) .031(3) .033(3) -.002(2) -.003(2) .002(3) C8 .014(3) .060(4) .044(4) -.001(3) .000(2) .011(3) C9 .024(3) .053(4) .043(3) -.011(3) -.004(2) .007(3) C10 .039(4) .035(4) .034(3) -.003(3) -.006(3) .000(3) C11 .034(3) .049(4) .035(3) .009(3) -.002(3) -.005(3) C12 .020(3) .052(4) .037(3) .001(3) .004(2) -.003(3) C13 .010(2) .034(3) .045(3) -.007(2) -.002(2) .004(3) C14 .020(3) .043(4) .041(3) -.008(3) .002(2) -.007(3) C15 .031(3) .053(4) .040(4) .007(3) .010(3) .003(3) C16 .017(3) .038(4) .067(5) .004(3) .000(3) .012(3) C17 .016(3) .055(4) .061(4) -.005(3) -.012(3) .018(4) C18 .030(3) .057(4) .035(3) -.007(3) -.006(3) .008(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 I1 As1 . 2.5904(8) yes I1 Br1 . 2.8546(8) yes As1 C1 . 1.906(5) yes As1 C7 . 1.911(6) yes As1 C13 . 1.920(5) yes C1 C6 . 1.370(8) ? C1 C2 . 1.383(8) ? C2 C3 . 1.381(8) ? C3 C4 . 1.371(9) ? C4 C5 . 1.380(9) ? C5 C6 . 1.404(8) ? C7 C8 . 1.381(8) ? C7 C12 . 1.391(8) ? C8 C9 . 1.366(9) ? C9 C10 . 1.388(9) ? C10 C11 . 1.395(9) ? C11 C12 . 1.372(9) ? C13 C14 . 1.374(8) ? C13 C18 . 1.390(8) ? C14 C15 . 1.383(8) ? C15 C16 . 1.376(9) ? C16 C17 . 1.364(9) ? C17 C18 . 1.375(8) ?