#------------------------------------------------------------------------------ #$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2011687.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_2011687 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2001 _journal_volume 57 _journal_page_first 49 _journal_page_last 51 _publ_section_title ; Two iridanonaborane compounds ; _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 'Bould, Jonathan' 'Kennedy, John D.' 'Thornton-Pett, Mark' 'Barton, Lawrence' 'Rath, Nigam P.' _chemical_formula_moiety 'C7 H28 B8 Cl Ir O P2' _chemical_formula_sum 'C7 H28 B8 Cl Ir O P2' _chemical_formula_iupac '[Ir (B8 H10 Cl) (C3 H9 P)2 (C O)]' _chemical_formula_weight 504.36 _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 9.26550(10) _cell_length_b 12.17840(10) _cell_length_c 16.86680(10) _cell_angle_alpha 90 _cell_angle_beta 94.7020(10) _cell_angle_gamma 90 _cell_volume 1896.83(3) _cell_formula_units_Z 4 _cell_measurement_temperature 223(2) _exptl_crystal_density_diffrn 1.766 _diffrn_ambient_temperature 223(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 Ir2 -.491487(11) .265072(8) -.314885(6) .02152(4) Uani d . 1 . . Ir Cl1 -.65539(9) -.03900(7) -.15775(6) .0440(2) Uani d . 1 . . Cl P1 -.58407(10) .23739(7) -.44779(5) .03146(17) Uani d . 1 . . P P2 -.25027(9) .25232(6) -.34079(5) .02895(16) Uani d . 1 . . P O1 -.4718(3) .51658(19) -.32160(15) .0464(6) Uani d . 1 . . O B1 -.5458(4) .0977(3) -.2880(2) .0271(7) Uani d . 1 . . B B3 -.4297(4) .1506(3) -.2098(2) .0295(7) Uani d . 1 . . B B4 -.6024(4) .0947(3) -.1944(2) .0290(7) Uani d . 1 . . B B5 -.7063(4) .1694(3) -.2678(2) .0280(7) Uani d . 1 . . B B6 -.4431(4) .2941(3) -.1792(2) .0318(7) Uani d . 1 . . B B7 -.5249(4) .1907(3) -.1227(2) .0357(8) Uani d . 1 . . B B8 -.7127(4) .2036(3) -.1618(2) .0337(8) Uani d . 1 . . B B9 -.6026(5) .3170(4) -.1258(2) .0403(9) Uani d . 1 . . B C1 -.4794(3) .4230(3) -.32131(17) .0295(6) Uani d . 1 . . C C2 -.4818(5) .1528(3) -.5118(2) .0518(10) Uani d . 1 . . C H2A -.3827 .1790 -.5100 .078 Uiso calc R 1 . . H H2B -.5254 .1571 -.5660 .078 Uiso calc R 1 . . H H2C -.4826 .0772 -.4938 .078 Uiso calc R 1 . . H C3 -.6099(4) .3625(3) -.5052(2) .0471(9) Uani d . 1 . . C H3A -.5199 .4035 -.5026 .071 Uiso calc R 1 . . H H3B -.6845 .4067 -.4837 .071 Uiso calc R 1 . . H H3C -.6391 .3443 -.5602 .071 Uiso calc R 1 . . H C4 -.7615(4) .1749(4) -.4605(2) .0578(11) Uani d . 1 . . C H4A -.7605 .1059 -.4318 .087 Uiso calc R 1 . . H H4B -.7871 .1615 -.5166 .087 Uiso calc R 1 . . H H4C -.8322 .2238 -.4400 .087 Uiso calc R 1 . . H C5 -.1220(3) .2922(3) -.2591(2) .0405(8) Uani d . 1 . . C H5A -.1394 .2495 -.2123 .061 Uiso calc R 1 . . H H5B -.1337 .3697 -.2478 .061 Uiso calc R 1 . . H H5C -.0243 .2788 -.2734 .061 Uiso calc R 1 . . H C6 -.1981(4) .3410(3) -.4203(2) .0419(8) Uani d . 1 . . C H6A -.2605 .3268 -.4683 .063 Uiso calc R 1 . . H H6B -.0983 .3262 -.4303 .063 Uiso calc R 1 . . H H6C -.2077 .4172 -.4048 .063 Uiso calc R 1 . . H C7 -.1878(4) .1161(3) -.3663(2) .0457(9) Uani d . 1 . . C H7A -.2504 .0869 -.4103 .069 Uiso calc R 1 . . H H7B -.1904 .0680 -.3206 .069 Uiso calc R 1 . . H H7C -.0894 .1208 -.3817 .069 Uiso calc R 1 . . H H1 -.544(3) .016(3) -.3286(18) .030(8) Uiso d . 1 . . H H3 -.314(3) .107(2) -.1950(17) .021(7) Uiso d . 1 . . H H5 -.807(4) .150(3) -.301(2) .038(9) Uiso d . 1 . . H H6 -.345(4) .339(3) -.157(2) .044(10) Uiso d . 1 . . H H7 -.472(4) .132(3) -.056(2) .051(11) Uiso d . 1 . . H H8 -.802(4) .180(3) -.130(2) .045(10) Uiso d . 1 . . H H9 -.612(3) .375(3) -.0736(19) .037(9) Uiso d . 1 . . H H25 -.658(4) .270(3) -.284(2) .052(11) Uiso d . 1 . . H H69 -.551(4) .370(3) -.178(2) .048(10) Uiso d . 1 . . H H89 -.717(4) .298(3) -.169(2) .053(11) Uiso 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 Ir2 .02085(6) .02513(6) .01844(6) -.00061(4) .00067(4) .00186(4) Cl1 .0382(4) .0392(4) .0558(5) -.0032(3) .0117(4) .0163(4) P1 .0385(5) .0338(4) .0211(4) -.0058(3) -.0034(3) .0030(3) P2 .0247(4) .0358(4) .0270(4) -.0004(3) .0059(3) .0031(3) O1 .0509(15) .0294(13) .0586(17) -.0043(10) .0018(13) .0016(11) B1 .0283(17) .0263(16) .0267(16) .0012(13) .0032(13) .0040(13) B3 .0264(17) .0361(18) .0260(17) -.0020(14) .0025(13) .0096(13) B4 .0247(16) .0319(17) .0305(18) -.0006(13) .0043(14) .0082(13) B5 .0221(16) .0310(17) .0307(17) -.0015(13) .0020(13) .0042(13) B6 .0322(18) .044(2) .0193(16) -.0062(15) .0020(13) -.0020(14) B7 .0323(19) .049(2) .0265(17) -.0080(16) .0050(14) .0043(15) B8 .0293(18) .041(2) .0326(18) -.0006(15) .0096(15) -.0004(15) B9 .046(2) .048(2) .0286(19) -.0086(18) .0122(17) -.0078(16) C1 .0275(15) .0355(17) .0254(15) -.0014(12) .0009(12) .0010(12) C2 .073(3) .044(2) .038(2) -.0006(19) .0047(19) -.0129(16) C3 .065(3) .044(2) .0303(18) .0024(18) -.0043(17) .0101(15) C4 .054(2) .083(3) .0339(19) -.026(2) -.0151(17) .0094(19) C5 .0240(16) .056(2) .0410(19) -.0087(14) .0008(14) .0047(16) C6 .0390(19) .054(2) .0337(18) -.0065(16) .0119(15) .0083(15) C7 .039(2) .047(2) .052(2) .0126(16) .0110(17) -.0006(17) 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 Ir2 C1 . 1.930(3) y Ir2 B1 . 2.156(3) y Ir2 B3 . 2.291(3) y Ir2 P2 . 2.3174(8) y Ir2 B6 . 2.323(3) y Ir2 P1 . 2.3578(8) y Ir2 B5 . 2.491(3) y Ir2 H25 . 1.67(4) ? Cl1 B4 . 1.823(3) y P1 C4 . 1.809(4) ? P1 C3 . 1.811(3) ? P1 C2 . 1.815(4) ? P2 C5 . 1.810(3) ? P2 C6 . 1.818(3) ? P2 C7 . 1.820(4) ? O1 C1 . 1.142(4) y B1 B4 . 1.705(5) n B1 B3 . 1.756(5) n B1 B5 . 1.781(5) n B1 H1 . 1.21(3) ? B3 B4 . 1.777(5) n B3 B6 . 1.830(5) n B3 B7 . 1.840(5) n B3 H3 . 1.21(3) ? B4 B5 . 1.758(5) n B4 B8 . 1.788(5) n B4 B7 . 1.789(5) n B5 B8 . 1.841(5) n B5 H5 . 1.08(3) ? B5 H25 . 1.34(4) ? B6 B7 . 1.785(5) n B6 B9 . 1.814(5) n B6 H6 . 1.10(4) ? B6 H69 . 1.36(4) ? B7 B9 . 1.697(6) n B7 B8 . 1.816(5) n B7 H7 . 1.39(4) ? B8 B9 . 1.793(6) n B8 H8 . 1.07(4) ? B8 H89 . 1.16(4) ? B9 H9 . 1.14(3) ? B9 H69 . 1.23(4) ? B9 H89 . 1.26(4) ? C2 H2A . .9700 ? C2 H2B . .9700 ? C2 H2C . .9700 ? C3 H3A . .9700 ? C3 H3B . .9700 ? C3 H3C . .9700 ? C4 H4A . .9700 ? C4 H4B . .9700 ? C4 H4C . .9700 ? C5 H5A . .9700 ? C5 H5B . .9700 ? C5 H5C . .9700 ? C6 H6A . .9700 ? C6 H6B . .9700 ? C6 H6C . .9700 ? C7 H7A . .9700 ? C7 H7B . .9700 ? C7 H7C . .9700 ? _cod_database_code 2011687