#------------------------------------------------------------------------------ #$Date: 2011-09-17 23:27:16 +0300 (Sat, 17 Sep 2011) $ #$Revision: 26029 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2011686.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_2011686 _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 H31 B8 Ir O P2' _chemical_formula_sum 'C7 H31 B8 Ir O P2' _chemical_formula_iupac '[Ir H (B8 H12) (C3 H9 P)2 (C O)]' _chemical_formula_weight 471.94 _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 9.2035(2) _cell_length_b 15.9788(5) _cell_length_c 13.2013(3) _cell_angle_alpha 90 _cell_angle_beta 99.670(2) _cell_angle_gamma 90 _cell_volume 1913.81(8) _cell_formula_units_Z 4 _cell_measurement_temperature 150(2) _exptl_crystal_density_diffrn 1.638 _diffrn_ambient_temperature 150(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 Ir4 .04951(2) .162921(12) .114177(13) .02470(14) Uani d . 1 . . Ir H4 .0858 .0643 .1171 .03 Uiso d . 1 . . H C1 -.0339(7) .1480(4) -.0250(5) .0334(12) Uani d . 1 . . C O1 -.0874(6) .1340(4) -.1078(4) .0576(12) Uani d . 1 . . O P1 .2957(2) .17093(9) .09333(13) .0322(3) Uani d . 1 . . P C11 .3930(8) .0739(5) .1210(7) .064(2) Uani d . 1 . . C H11A .3416 .0294 .0781 .096 Uiso calc . 1 . . H H11B .3968 .0597 .1937 .096 Uiso calc . 1 . . H H11C .4934 .0796 .1065 .096 Uiso calc . 1 . . H C12 .3291(7) .1918(5) -.0359(5) .0453(15) Uani d . 1 . . C H12A .4354 .1909 -.0366 .068 Uiso calc . 1 . . H H12B .2894 .247 -.0581 .068 Uiso calc . 1 . . H H12C .2806 .1489 -.0827 .068 Uiso calc . 1 . . H C13 .4160(7) .2466(5) .1677(6) .056(2) Uani d . 1 . . C H13A .4075 .2415 .2405 .084 Uiso calc . 1 . . H H13B .3873 .3032 .1436 .084 Uiso calc . 1 . . H H13C .5181 .2361 .1593 .084 Uiso calc . 1 . . H P2 .0012(2) .30854(10) .10708(10) .0310(3) Uani d . 1 . . P C21 .0615(8) .3635(5) .0001(5) .049(2) Uani d . 1 . . C H21A .0278 .4217 -.0012 .073 Uiso calc . 1 . . H H21B .0198 .336 -.0646 .073 Uiso calc . 1 . . H H21C .1694 .3622 .0087 .073 Uiso calc . 1 . . H C22 -.1938(9) .3353(4) .0875(6) .047(2) Uani d . 1 . . C H22A -.2054 .3958 .0773 .071 Uiso calc . 1 . . H H22B -.2358 .3185 .1479 .071 Uiso calc . 1 . . H H22C -.2453 .306 .0267 .071 Uiso calc . 1 . . H C23 .0803(8) .3728(4) .2165(5) .0447(15) Uani d . 1 . . C H23A .188 .3701 .2255 .067 Uiso calc . 1 . . H H23B .0472 .352 .2786 .067 Uiso calc . 1 . . H H23C .0481 .4309 .2041 .067 Uiso calc . 1 . . H B1 -.0623(7) .1731(4) .2528(5) .0283(13) Uani d . 1 . . B H1 -.0949 .2395 .2644 .034 Uiso calc . 1 . . H B2 -.1763(7) .0909(4) .2821(5) .0346(13) Uani d . 1 . . B H2 -.2786 .1019 .3156 .042 Uiso calc . 1 . . H B3 -.0038(7) .1093(4) .3588(5) .0341(13) Uani d . 1 . . B H3 -.0024 .1314 .4395 .041 Uiso calc . 1 . . H B5 -.1714(7) .1168(5) .1500(5) .0340(14) Uani d . 1 . . B H5 -.2668 .1433 .1034 .041 Uiso d . 1 . . H H56 -.1523 .0585 .109 .041 Uiso d . 1 . . H B6 -.1866(8) .0075(5) .1978(6) .0400(15) Uani d . 1 . . B H6 -.3011 -.0251 .1842 .048 Uiso d . 1 . . H H67 -.0773 -.0415 .2143 .048 Uiso d . 1 . . H B7 -.0535(8) .0059(5) .3178(6) .043(2) Uani d . 1 . . B H7 -.0682 -.0524 .361 .051 Uiso d . 1 . . H H78 .1037 -.0155 .3019 .051 Uiso d . 1 . . H B8 .1403(8) .0416(5) .3439(5) .0388(14) Uani d . 1 . . B H8 .2162 .0071 .418 .047 Uiso d . 1 . . H H89 .1901 .0825 .2778 .047 Uiso d . 1 . . H B9 .1298(8) .1493(5) .2858(6) .0356(15) Uani d . 1 . . B H9 .1926 .1827 .3184 .043 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 Ir4 .0232(2) .0314(2) .0200(2) -.00028(6) .00525(10) -.00015(6) C1 .030(3) .043(3) .025(3) .005(2) -.002(2) .000(2) O1 .065(3) .070(4) .034(3) .008(3) -.003(2) -.011(2) P1 .0251(7) .0407(9) .0327(8) -.0017(5) .0100(6) .0029(6) C11 .040(4) .065(5) .093(6) .016(3) .030(4) .030(4) C12 .046(4) .056(4) .041(3) -.008(3) .027(3) -.004(3) C13 .036(3) .085(6) .048(4) -.016(3) .011(3) -.011(4) P2 .0352(7) .0353(8) .0232(7) .0032(6) .0072(5) .0008(6) C21 .062(4) .044(4) .043(4) .003(3) .019(3) .014(3) C22 .051(4) .045(4) .048(4) .014(3) .014(3) .007(3) C23 .059(4) .041(4) .035(3) -.005(3) .010(3) -.011(3) B1 .033(3) .032(3) .023(3) -.001(2) .015(3) -.001(2) B2 .033(3) .039(4) .034(3) .001(3) .013(3) .002(3) B3 .036(3) .042(4) .027(3) .002(3) .011(3) .003(3) B5 .027(3) .048(4) .027(3) -.002(3) .007(2) -.004(3) B6 .034(3) .045(4) .044(4) -.007(3) .016(3) -.005(3) B7 .046(4) .045(4) .041(4) -.001(3) .017(3) .006(3) B8 .043(4) .040(4) .035(3) .002(3) .012(3) .005(3) B9 .034(3) .039(4) .034(4) -.009(3) .005(3) .000(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 Ir4 C1 . 1.883(6) y Ir4 B1 . 2.251(6) y Ir4 B9 . 2.272(8) y Ir4 B5 . 2.285(6) y Ir4 P1 . 2.3319(15) y Ir4 P2 . 2.368(2) y C1 O1 . 1.143(7) y P1 C11 . 1.797(7) ? P1 C13 . 1.813(7) ? P1 C12 . 1.814(6) ? P2 C22 . 1.821(8) ? P2 C23 . 1.821(6) ? P2 C21 . 1.827(6) ? B1 B3 . 1.743(9) n B1 B2 . 1.764(9) n B1 B5 . 1.789(9) n B1 B9 . 1.789(10) n B2 B6 . 1.727(10) n B2 B3 . 1.759(9) n B2 B7 . 1.779(10) n B2 B5 . 1.800(9) n B3 B8 . 1.748(9) n B3 B7 . 1.774(10) n B3 B9 . 1.802(9) n B5 B6 . 1.870(10) n B6 B7 . 1.832(11) n B7 B8 . 1.850(10) n B8 B9 . 1.879(10) n _cod_database_code 2011686