#------------------------------------------------------------------------------ #$Date: 2009-11-18 14:56:34 +0000 (Wed, 18 Nov 2009) $ #$Revision: 858 $ #$URL: svn://www.crystallography.net/cod/cif/4/4060578.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_4060578 _journal_name_full 'Organometallics' _journal_year 2006 loop_ _publ_author_name ' Shigeru Sasaki ' ' Fumiki Murakami ' ' Masaaki Yoshifuji ' _chemical_formula_sum 'C28 H34 As I' _[local]_cod_chemical_formula_sum_orig 'C28 H34 As I ' _chemical_formula_moiety 'C28 H34 As I ' _chemical_formula_weight 572.40 _chemical_melting_point 484.15-484.65 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z _cell_length_a 10.764(1) _cell_length_b 14.461(2) _cell_length_c 8.748(1) _cell_angle_alpha 103.961(9) _cell_angle_beta 101.889(9) _cell_angle_gamma 97.284(9) _cell_volume 1270.6(3) _cell_formula_units_Z 2 _cell_measurement_temperature 296.2 _exptl_crystal_density_diffrn 1.496 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group I(1) I -0.30803(5) 0.02647(4) 0.44813(6) 0.0756(2) Uani 1.00 d . . . As(1) As 0.21061(5) 0.33078(4) 1.00047(6) 0.0391(2) Uani 1.00 d . . . C(1) C 0.0517(5) 0.2332(4) 0.8796(6) 0.037(1) Uani 1.00 d . . . C(2) C -0.0475(5) 0.2744(4) 0.8047(7) 0.044(2) Uani 1.00 d . . . C(3) C -0.1500(5) 0.2162(4) 0.6800(7) 0.046(2) Uani 1.00 d . . . C(4) C -0.1522(5) 0.1170(4) 0.6351(6) 0.043(1) Uani 1.00 d . . . C(5) C -0.0593(5) 0.0733(4) 0.7123(6) 0.041(1) Uani 1.00 d . . . C(6) C 0.0423(5) 0.1320(4) 0.8378(6) 0.039(1) Uani 1.00 d . . . C(7) C -0.0492(6) 0.3812(4) 0.8630(8) 0.061(2) Uani 1.00 d . . . C(8) C -0.2545(7) 0.2619(5) 0.5953(9) 0.069(2) Uani 1.00 d . . . C(9) C -0.0656(7) -0.0352(4) 0.6628(8) 0.058(2) Uani 1.00 d . . . C(10) C 0.1345(6) 0.0846(4) 0.9322(7) 0.048(2) Uani 1.00 d . . . C(11) C 0.3529(5) 0.2565(4) 1.0062(6) 0.039(1) Uani 1.00 d . . . C(12) C 0.3939(5) 0.2362(4) 0.8606(6) 0.044(1) Uani 1.00 d . . . C(13) C 0.4965(6) 0.1902(4) 0.8504(7) 0.053(2) Uani 1.00 d . . . C(14) C 0.5627(6) 0.1596(5) 0.9776(8) 0.055(2) Uani 1.00 d . . . C(15) C 0.5231(5) 0.1802(4) 1.1171(7) 0.051(2) Uani 1.00 d . . . C(16) C 0.4198(5) 0.2270(4) 1.1368(6) 0.043(1) Uani 1.00 d . . . C(17) C 0.3255(6) 0.2647(5) 0.7133(7) 0.059(2) Uani 1.00 d . . . C(18) C 0.6735(7) 0.1055(6) 0.9589(10) 0.075(2) Uani 1.00 d . . . C(19) C 0.3834(6) 0.2394(5) 1.2979(7) 0.056(2) Uani 1.00 d . . . C(20) C 0.2053(5) 0.3846(4) 1.2284(6) 0.041(1) Uani 1.00 d . . . C(21) C 0.3024(5) 0.4663(4) 1.3100(7) 0.046(2) Uani 1.00 d . . . C(22) C 0.3089(6) 0.5159(4) 1.4696(7) 0.050(2) Uani 1.00 d . . . C(23) C 0.2196(6) 0.4884(4) 1.5508(7) 0.053(2) Uani 1.00 d . . . C(24) C 0.1224(6) 0.4093(4) 1.4674(7) 0.053(2) Uani 1.00 d . . . C(25) C 0.1133(5) 0.3559(4) 1.3080(7) 0.044(2) Uani 1.00 d . . . C(26) C 0.4052(6) 0.5038(5) 1.2304(8) 0.062(2) Uani 1.00 d . . . C(27) C 0.2296(7) 0.5441(5) 1.7256(8) 0.069(2) Uani 1.00 d . . . C(28) C 0.0065(7) 0.2694(5) 1.2320(8) 0.061(2) Uani 1.00 d . . . H(1) H 0.0278 0.4118 0.9500 0.0738 Uiso 1.00 calc . . . H(2) H -0.1221 0.3906 0.9066 0.0738 Uiso 1.00 calc . . . H(3) H -0.0495 0.4108 0.7788 0.0738 Uiso 1.00 calc . . . H(4) H -0.2966 0.2942 0.6728 0.0813 Uiso 1.00 calc . . . H(5) H -0.3175 0.2117 0.5140 0.0813 Uiso 1.00 calc . . . H(6) H -0.2181 0.3061 0.5464 0.0813 Uiso 1.00 calc . . . H(7) H -0.0739 -0.0607 0.7529 0.0722 Uiso 1.00 calc . . . H(8) H -0.1417 -0.0656 0.5758 0.0722 Uiso 1.00 calc . . . H(9) H 0.0078 -0.0509 0.6288 0.0722 Uiso 1.00 calc . . . H(10) H 0.1992 0.1334 1.0162 0.0595 Uiso 1.00 calc . . . H(11) H 0.0904 0.0447 0.9845 0.0595 Uiso 1.00 calc . . . H(12) H 0.1778 0.0460 0.8641 0.0595 Uiso 1.00 calc . . . H(13) H 0.5226 0.1781 0.7504 0.0632 Uiso 1.00 calc . . . H(14) H 0.5675 0.1600 1.2078 0.0606 Uiso 1.00 calc . . . H(15) H 0.2560 0.2947 0.7363 0.0730 Uiso 1.00 calc . . . H(16) H 0.2910 0.2064 0.6238 0.0730 Uiso 1.00 calc . . . H(17) H 0.3840 0.3060 0.6817 0.0730 Uiso 1.00 calc . . . H(18) H 0.6550 0.0435 0.9756 0.0902 Uiso 1.00 calc . . . H(19) H 0.6865 0.0984 0.8522 0.0902 Uiso 1.00 calc . . . H(20) H 0.7510 0.1418 1.0361 0.0902 Uiso 1.00 calc . . . H(21) H 0.3116 0.2722 1.2992 0.0704 Uiso 1.00 calc . . . H(22) H 0.3603 0.1780 1.3171 0.0704 Uiso 1.00 calc . . . H(23) H 0.4545 0.2771 1.3851 0.0704 Uiso 1.00 calc . . . H(24) H 0.3768 0.5710 1.5255 0.0596 Uiso 1.00 calc . . . H(25) H 0.0585 0.3891 1.5229 0.0638 Uiso 1.00 calc . . . H(26) H 0.3922 0.4634 1.1213 0.0757 Uiso 1.00 calc . . . H(27) H 0.4898 0.5008 1.2899 0.0757 Uiso 1.00 calc . . . H(28) H 0.4021 0.5680 1.2281 0.0757 Uiso 1.00 calc . . . H(29) H 0.3100 0.5420 1.7929 0.0821 Uiso 1.00 calc . . . H(30) H 0.2235 0.6101 1.7317 0.0821 Uiso 1.00 calc . . . H(31) H 0.1611 0.5160 1.7633 0.0821 Uiso 1.00 calc . . . H(32) H -0.0763 0.2897 1.2292 0.0724 Uiso 1.00 calc . . . H(33) H 0.0087 0.2392 1.1241 0.0724 Uiso 1.00 calc . . . H(34) H 0.0122 0.2239 1.2944 0.0724 Uiso 1.00 calc . . . 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 I(1) 0.0654(3) 0.0688(3) 0.0680(3) -0.0047(2) -0.0124(2) 0.0061(2) As(1) 0.0390(3) 0.0360(3) 0.0389(3) 0.0053(2) 0.0023(2) 0.0114(2) C(1) 0.038(3) 0.033(3) 0.037(3) 0.007(2) 0.004(2) 0.008(2) C(2) 0.042(3) 0.040(3) 0.045(3) 0.009(2) 0.003(2) 0.009(2) C(3) 0.042(3) 0.047(3) 0.044(3) 0.007(2) 0.003(2) 0.013(3) C(4) 0.041(3) 0.044(3) 0.037(3) 0.002(2) 0.005(2) 0.005(2) C(5) 0.047(3) 0.036(3) 0.042(3) 0.007(2) 0.014(2) 0.011(2) C(6) 0.039(3) 0.040(3) 0.038(3) 0.009(2) 0.009(2) 0.012(2) C(7) 0.057(4) 0.044(3) 0.073(4) 0.021(3) -0.001(3) 0.010(3) C(8) 0.056(4) 0.062(4) 0.082(5) 0.016(3) -0.008(3) 0.023(4) C(9) 0.066(4) 0.041(3) 0.059(4) 0.004(3) 0.007(3) 0.008(3) C(10) 0.048(3) 0.041(3) 0.059(4) 0.014(3) 0.007(3) 0.021(3) C(11) 0.037(3) 0.040(3) 0.037(3) 0.001(2) 0.004(2) 0.011(2) C(12) 0.049(3) 0.041(3) 0.037(3) -0.001(2) 0.009(2) 0.009(2) C(13) 0.052(4) 0.054(4) 0.049(3) -0.001(3) 0.021(3) 0.004(3) C(14) 0.040(3) 0.059(4) 0.061(4) 0.008(3) 0.011(3) 0.010(3) C(15) 0.039(3) 0.060(4) 0.050(3) 0.011(3) 0.002(3) 0.015(3) C(16) 0.040(3) 0.043(3) 0.040(3) 0.004(2) 0.004(2) 0.011(2) C(17) 0.069(4) 0.067(4) 0.041(3) 0.012(3) 0.013(3) 0.018(3) C(18) 0.061(4) 0.087(5) 0.083(5) 0.035(4) 0.023(4) 0.018(4) C(19) 0.062(4) 0.077(4) 0.036(3) 0.026(3) 0.008(3) 0.023(3) C(20) 0.043(3) 0.035(3) 0.039(3) 0.011(2) 0.002(2) 0.006(2) C(21) 0.042(3) 0.041(3) 0.051(3) 0.008(2) -0.001(2) 0.014(3) C(22) 0.053(4) 0.037(3) 0.047(3) 0.008(3) -0.007(3) 0.005(3) C(23) 0.060(4) 0.045(3) 0.047(3) 0.020(3) 0.004(3) 0.003(3) C(24) 0.056(4) 0.054(4) 0.053(3) 0.022(3) 0.018(3) 0.013(3) C(25) 0.043(3) 0.039(3) 0.052(3) 0.014(2) 0.011(3) 0.013(3) C(26) 0.046(4) 0.058(4) 0.068(4) -0.007(3) 0.002(3) 0.009(3) C(27) 0.082(5) 0.073(5) 0.049(4) 0.030(4) 0.014(3) 0.006(3) C(28) 0.063(4) 0.055(4) 0.065(4) 0.003(3) 0.027(3) 0.011(3) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag I(1) C(4) 2.118(5) . . yes As(1) C(1) 1.989(5) . . yes As(1) C(11) 1.978(5) . . yes As(1) C(20) 1.973(5) . . yes C(1) C(2) 1.410(7) . . yes C(1) C(6) 1.406(7) . . yes C(2) C(3) 1.394(8) . . yes C(2) C(7) 1.508(8) . . yes C(3) C(4) 1.388(8) . . yes C(3) C(8) 1.527(8) . . yes C(4) C(5) 1.395(8) . . yes C(5) C(6) 1.393(7) . . yes C(5) C(9) 1.512(8) . . yes C(6) C(10) 1.498(7) . . yes C(7) H(1) 0.973 . . no C(7) H(2) 0.952 . . no C(7) H(3) 0.936 . . no C(8) H(4) 0.955 . . no C(8) H(5) 0.959 . . no C(8) H(6) 0.939 . . no C(9) H(7) 0.963 . . no C(9) H(8) 0.966 . . no C(9) H(9) 0.935 . . no C(10) H(10) 0.968 . . no C(10) H(11) 0.957 . . no C(10) H(12) 0.949 . . no C(11) C(12) 1.411(7) . . yes C(11) C(16) 1.408(7) . . yes C(12) C(13) 1.367(8) . . yes C(12) C(17) 1.521(8) . . yes C(13) C(14) 1.390(9) . . yes C(13) H(13) 0.956 . . no C(14) C(15) 1.353(8) . . yes C(14) C(18) 1.522(9) . . yes C(15) C(16) 1.392(8) . . yes C(15) H(14) 0.966 . . no C(16) C(19) 1.515(7) . . yes C(17) H(15) 0.943 . . no C(17) H(16) 0.972 . . no C(17) H(17) 0.941 . . no C(18) H(18) 0.945 . . no C(18) H(19) 0.955 . . no C(18) H(20) 0.956 . . no C(19) H(21) 0.958 . . no C(19) H(22) 0.955 . . no C(19) H(23) 0.958 . . no C(20) C(21) 1.405(7) . . yes C(20) C(25) 1.399(7) . . yes C(21) C(22) 1.390(8) . . yes C(21) C(26) 1.532(8) . . yes C(22) C(23) 1.381(9) . . yes C(22) H(24) 0.962 . . no C(23) C(24) 1.384(9) . . yes C(23) C(27) 1.521(8) . . yes C(24) C(25) 1.398(8) . . yes C(24) H(25) 0.975 . . no C(25) C(28) 1.499(9) . . yes C(26) H(26) 0.963 . . no C(26) H(27) 0.964 . . no C(26) H(28) 0.939 . . no C(27) H(29) 0.950 . . no C(27) H(30) 0.954 . . no C(27) H(31) 0.953 . . no C(28) H(32) 0.970 . . no C(28) H(33) 0.946 . . no C(28) H(34) 0.951 . . no