#------------------------------------------------------------------------------ #$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: svn://www.crystallography.net/cod/cif/2/2000812.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2000812 loop_ _publ_author_name 'Degnan, I. A.' 'Alcock, N. W.' 'Roe, S. M.' 'Wallbridge, M. G. H.' _publ_section_title ; Structures of adducts formed by indium(III) halides and phosphine ligands: tris[1,2-bis(diphenylphosphino)ethane]bis[triiodoindium(III)] and trichlorobis(trimethylphosphine)indium(III) ; _journal_issue 6 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 995 _journal_page_last 999 _journal_volume 48 _journal_year 1992 _chemical_formula_sum 'C78 H72 I6 In2 P6' _chemical_formula_weight 2186.4 _symmetry_cell_setting triclinic _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 76.59(4) _cell_angle_beta 86.72(4) _cell_angle_gamma 79.34(4) _cell_formula_units_Z 1 _cell_length_a 12.583(7) _cell_length_b 12.667(8) _cell_length_c 13.080(8) _cell_volume 1993(2) _diffrn_radiation_type Mo _diffrn_radiation_wavelength 0.71069 _exptl_absorpt_coefficient_mu 3.03 _exptl_crystal_density_diffrn 1.82 _exptl_crystal_F_000 1046 _[local]_cod_data_source_file li0104.cif _[local]_cod_data_source_block li0104a loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv In(1) .32473(4) .79203(4) .34706(4) .0410(10) I(1) .46355(4) .71433(5) .20112(4) .0510(10) I(2) .17941(5) .66740(5) .45229(4) .0560(10) I(3) .33462(6) .98994(4) .38896(5) .0650(10) P(1) .1013(2) .6178(2) .0677(2) .0480(10) P(2) .1690(2) .8968(2) .1947(2) .0390(10) P(3) .46293(16) .67728(15) .51429(14) .0370(10) C(1) .0932(6) .8012(6) .1586(6) .046(3) C(2) .1698(6) .7023(6) .1310(7) .049(3) C(3) .4729(6) .5267(6) .5439(6) .043(3) C(11) .1957(7) .4874(7) .1024(7) .058(3) C(12) .1631(9) .3872(8) .1444(8) .074(4) C(13) .2357(13) .2907(9) .1637(11) .100(6) C(14) .3432(13) .2909(10) .1414(11) .106(7) C(15) .3798(10) .3861(11) .1025(12) .104(6) C(16) .3057(9) .4862(9) .0824(9) .081(5) C(21) -.0110(7) .5952(7) .1586(6) .049(3) C(22) -.1146(7) .6195(8) .1202(8) .066(4) C(23) -.2021(9) .6100(10) .1897(13) .096(6) C(24) -.1877(12) .5789(11) .2945(12) .101(6) C(25) -.0879(11) .5561(10) .3350(9) .086(5) C(26) .0009(9) .5627(8) .2679(7) .067(4) C(31) .0649(6) .9973(6) .2385(6) .042(3) C(32) .0109(7) .9640(8) .3333(7) .065(4) C(33) -.0665(8) 1.0366(10) .3719(7) .081(5) C(34) -.0927(9) 1.1437(10) .3159(9) .085(5) C(35) -.0416(8) 1.1782(8) .2216(8) .073(4) C(36) .0371(7) 1.1044(7) .1838(7) .055(3) C(41) .2207(6) .9713(6) .0705(5) .038(2) C(42) .3100(7) 1.0166(7) .0709(6) .058(3) C(43) .3487(9) 1.0775(8) -.0211(8) .074(4) C(44) .2995(8) 1.0878(8) -.1129(7) .064(4) C(45) .2107(8) 1.0409(8) -.1158(6) .066(4) C(46) .1712(7) .9819(7) -.0238(6) .056(3) C(51) .6012(6) .7042(6) .5046(6) .040(3) C(52) .6760(8) .6476(8) .5773(7) .064(4) C(53) .7792(8) .6765(9) .5719(9) .077(4) C(54) .8050(8) .7577(9) .4925(8) .067(4) C(55) .7303(8) .8127(9) .4202(7) .074(4) C(56) .6284(7) .7867(8) .4256(6) .058(3) C(61) .4132(6) .7119(6) .6372(6) .041(3) C(62) .3569(8) .6446(7) .7120(7) .061(4) C(63) .3193(8) .6751(10) .8042(7) .077(4) C(64) .3376(9) .7713(10) .8232(8) .081(5) C(65) .3916(8) .8376(9) .7497(8) .073(4) C(66) .4308(7) .8087(7) .6586(7) .056(3) H(1A) .0486 .8386 .0993 ? H(1B) .0470 .7751 .2163 ? H(2A) .2252 .7295 .0844 ? H(2B) .2037 .6570 .1940 ? H(3A) .4016 .5091 .5568 ? H(3B) .5137 .4951 .6069 ? H(12A) .0875 .3865 .1586 ? H(13A) .2117 .2224 .1941 ? H(14A) .3940 .2228 .1532 ? H(15A) .4555 .3865 .0882 ? H(16A) .3303 .5545 .0536 ? H(22A) -.1252 .6429 .0457 ? H(23A) -.2737 .6252 .1620 ? H(24A) -.2495 .5757 .3410 ? H(25A) -.0771 .5324 .4094 ? H(26A) .0728 .5457 .2954 ? H(32A) .0292 .8886 .3710 ? H(33A) -.1031 1.0115 .4370 ? H(34A) -.1453 1.1954 .3436 ? H35A) -.0615 1.2523 .1810 ? H(36A) .0736 1.1281 .1183 ? H(42A) .3467 1.0064 .1358 ? H(43A) .4099 1.1124 -.0192 ? H(44A) .3276 1.1282 -.1769 ? H(45A) .1765 1.0474 -.1813 ? H(46A) .1078 .9501 -.0251 ? H(52A) .6583 .5888 .6328 ? H(53A) .8312 .6389 .6251 ? H(54A) .8771 .7735 .4872 ? H(55A) .7480 .8714 .3647 ? H(56A) .5749 .8270 .3748 ? H(62A) .3437 .5770 .6982 ? H(63A) .2804 .6277 .8545 ? H(64A) .3120 .7918 .8877 ? H(65A) .4038 .9058 .7629 ? H(66A) .4687 .8565 .6077 ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance In(1) I(1) 2.742(2) In(1) I(3) 2.713(2) In(1) P(3) 2.819(2) P(1) C(11) 1.826(9) P(2) C(1) 1.829(9) P(2) C(41) 1.829(7) P(3) C(51) 1.826(8) C(1) C(2) 1.534(11) C(11) C(12) 1.387(14) C(12) C(13) 1.365(15) C(14) C(15) 1.350(19) C(21) C(22) 1.379(13) C(22) C(23) 1.391(16) C(24) C(25) 1.35(2) C(31) C(32) 1.394(11) C(32) C(33) 1.370(14) C(34) C(35) 1.374(15) C(41) C(42) 1.355(13) C(42) C(43) 1.387(12) C(44) C(45) 1.366(16) C(51) C(52) 1.357(11) C(52) C(53) 1.407(15) C(54) C(55) 1.348(13) C(61) C(62) 1.393(11) C(62) C(63) 1.382(14) C(64) C(65) 1.361(15) In(1) I(2) 2.739(2) In(1) P(2) 2.798(2) P(1) C(2) 1.846(10) P(1) C(21) 1.814(8) P(2) C(31) 1.817(8) P(3) C(3) 1.838(7) P(3) C(61) 1.811(8) C(11) C(16) 1.392(15) C(13) C(14) 1.37(2) C(15) C(16) 1.408(16) C(21) C(26) 1.401(12) C(23) C(24) 1.35(2) C(25) C(26) 1.384(16) C(31) C(36) 1.371(10) C(33) C(34) 1.373(16) C(35) C(36) 1.383(13) C(41) C(46) 1.382(11) C(43) C(44) 1.351(14) C(45) C(46) 1.380(12) C(51) C(56) 1.367(11) C(53) C(54) 1.353(14) C(55) C(56) 1.376(15) C(61) C(66) 1.377(13) C(63) C(64) 1.360(19) C(65) C(66) 1.366(14) _cod_database_code 2000812