#------------------------------------------------------------------------------ #$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: svn://www.crystallography.net/cod/cif/4/4060518.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_4060518 _journal_name_full 'Organometallics' _journal_year 2005 _chemical_formula_moiety 'C16 H32 Ce I3 O4' _chemical_formula_sum 'C16 H32 Ce I3 O4' _chemical_formula_weight 809.24 _symmetry_cell_setting Monoclinic _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_ _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 8.7062(13) _cell_length_b 17.339(3) _cell_length_c 16.627(2) _cell_angle_alpha 90.00 _cell_angle_beta 92.716(2) _cell_angle_gamma 90.00 _cell_volume 2507.1(6) _cell_formula_units_Z 4 _cell_measurement_temperature 150(2) _exptl_crystal_density_diffrn 2.144 _diffrn_ambient_temperature 150(2) 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_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ce1 Ce 0.35271(2) 0.690641(12) 0.288529(12) 0.01480(7) Uani 1 1 d . . . I1 I 0.35048(3) 0.513676(16) 0.338623(19) 0.02930(9) Uani 1 1 d . . . I2 I 0.58489(3) 0.667861(19) 0.153862(17) 0.02738(8) Uani 1 1 d . . . I3 I 0.11475(3) 0.738708(19) 0.414869(17) 0.02966(9) Uani 1 1 d . . . O1 O 0.5729(3) 0.67202(17) 0.38672(16) 0.0190(6) Uani 1 1 d . . . C1 C 0.7116(5) 0.6256(3) 0.3772(2) 0.0217(8) Uani 1 1 d . . . H1A H 0.7925 0.6567 0.3528 0.026 Uiso 1 1 calc R . . H1B H 0.6883 0.5803 0.3425 0.026 Uiso 1 1 calc R . . C2 C 0.7632(5) 0.6002(3) 0.4611(3) 0.0263(9) Uani 1 1 d . . . H2A H 0.8764 0.5951 0.4667 0.032 Uiso 1 1 calc R . . H2B H 0.7151 0.5506 0.4754 0.032 Uiso 1 1 calc R . . C3 C 0.7060(5) 0.6664(3) 0.5127(3) 0.0241(9) Uani 1 1 d . . . H3A H 0.6967 0.6502 0.5693 0.029 Uiso 1 1 calc R . . H3B H 0.7752 0.7116 0.5110 0.029 Uiso 1 1 calc R . . C4 C 0.5511(5) 0.6835(3) 0.4726(3) 0.0260(9) Uani 1 1 d . . . H4A H 0.4720 0.6479 0.4920 0.031 Uiso 1 1 calc R . . H4B H 0.5195 0.7372 0.4835 0.031 Uiso 1 1 calc R . . O2 O 0.4794(4) 0.82015(17) 0.3216(2) 0.0278(7) Uani 1 1 d . . . C5 C 0.6429(6) 0.8376(3) 0.3282(4) 0.0416(13) Uani 1 1 d . . . H5A H 0.6784 0.8586 0.2769 0.050 Uiso 1 1 calc R . . H5B H 0.7034 0.7908 0.3425 0.050 Uiso 1 1 calc R . . C6 C 0.6587(10) 0.8973(5) 0.3947(5) 0.080(3) Uani 1 1 d . . . H6A H 0.7078 0.8742 0.4440 0.096 Uiso 1 1 calc R . . H6B H 0.7227 0.9411 0.3777 0.096 Uiso 1 1 calc R . . C7 C 0.4982(10) 0.9244(4) 0.4105(4) 0.0591(19) Uani 1 1 d . . . H7A H 0.4640 0.9042 0.4624 0.071 Uiso 1 1 calc R . . H7B H 0.4925 0.9814 0.4112 0.071 Uiso 1 1 calc R . . C8 C 0.4029(6) 0.8917(3) 0.3409(3) 0.0344(11) Uani 1 1 d . . . H8A H 0.2962 0.8819 0.3563 0.041 Uiso 1 1 calc R . . H8B H 0.4005 0.9274 0.2944 0.041 Uiso 1 1 calc R . . O3 O 0.2262(3) 0.79445(19) 0.20250(19) 0.0264(7) Uani 1 1 d . . . C9 C 0.3021(5) 0.8389(3) 0.1414(3) 0.0280(10) Uani 1 1 d . . . H9A H 0.3166 0.8070 0.0929 0.034 Uiso 1 1 calc R . . H9B H 0.4039 0.8573 0.1624 0.034 Uiso 1 1 calc R . . C10 C 0.1968(7) 0.9059(3) 0.1216(4) 0.0419(13) Uani 1 1 d . . . H10A H 0.2223 0.9507 0.1567 0.050 Uiso 1 1 calc R . . H10B H 0.2033 0.9217 0.0646 0.050 Uiso 1 1 calc R . . C11 C 0.0429(8) 0.8754(4) 0.1370(5) 0.073(2) Uani 1 1 d D . . H11A H -0.0044 0.8520 0.0875 0.088 Uiso 1 1 calc R . . H11B H -0.0248 0.9173 0.1548 0.088 Uiso 1 1 calc R . . C12 C 0.0641(6) 0.8156(4) 0.2018(4) 0.0546(18) Uani 1 1 d D . . H12A H 0.0377 0.8370 0.2546 0.066 Uiso 1 1 calc R . . H12B H -0.0018 0.7702 0.1896 0.066 Uiso 1 1 calc R . . O4 O 0.1426(3) 0.6332(2) 0.19904(18) 0.0263(7) Uani 1 1 d . . . C13 C 0.1511(8) 0.6276(5) 0.1116(3) 0.0576(19) Uani 1 1 d . . . H13A H 0.2450 0.5995 0.0975 0.069 Uiso 1 1 calc R . . H13B H 0.1535 0.6797 0.0873 0.069 Uiso 1 1 calc R . . C14 C 0.0130(8) 0.5856(4) 0.0822(4) 0.0539(16) Uani 1 1 d . . . H14A H 0.0370 0.5512 0.0370 0.065 Uiso 1 1 calc R . . H14B H -0.0687 0.6220 0.0636 0.065 Uiso 1 1 calc R . . C15 C -0.0367(7) 0.5398(3) 0.1526(4) 0.0510(16) Uani 1 1 d . . . H15A H 0.0189 0.4901 0.1569 0.061 Uiso 1 1 calc R . . H15B H -0.1487 0.5297 0.1484 0.061 Uiso 1 1 calc R . . C16 C 0.0054(5) 0.5915(3) 0.2232(3) 0.0341(11) Uani 1 1 d . . . H16A H -0.0793 0.6278 0.2334 0.041 Uiso 1 1 calc R . . H16B H 0.0284 0.5607 0.2725 0.041 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ce1 0.00985(11) 0.01573(12) 0.01894(12) 0.00131(8) 0.00199(8) -0.00021(7) I1 0.02655(16) 0.01817(15) 0.04279(18) 0.00788(12) -0.00259(12) -0.00481(11) I2 0.01963(14) 0.03853(18) 0.02468(15) 0.00682(11) 0.00839(10) 0.00870(11) I3 0.01893(14) 0.04212(18) 0.02872(16) -0.00571(12) 0.00942(11) -0.00057(12) O1 0.0147(13) 0.0239(15) 0.0184(13) 0.0003(11) 0.0009(10) 0.0025(11) C1 0.0146(18) 0.027(2) 0.023(2) -0.0016(16) 0.0026(15) 0.0048(16) C2 0.027(2) 0.026(2) 0.026(2) 0.0007(17) -0.0015(17) 0.0067(18) C3 0.022(2) 0.027(2) 0.022(2) -0.0020(17) -0.0011(16) 0.0032(18) C4 0.024(2) 0.033(2) 0.021(2) -0.0021(17) 0.0039(16) 0.0048(18) O2 0.0196(15) 0.0180(15) 0.0454(19) -0.0004(13) -0.0040(13) -0.0025(12) C5 0.019(2) 0.032(3) 0.073(4) 0.015(3) -0.011(2) -0.011(2) C6 0.065(5) 0.089(6) 0.083(5) -0.010(5) -0.025(4) -0.041(5) C7 0.097(6) 0.030(3) 0.049(3) -0.008(3) -0.020(3) -0.007(3) C8 0.037(3) 0.018(2) 0.049(3) -0.003(2) 0.003(2) 0.0027(19) O3 0.0152(14) 0.0290(16) 0.0352(17) 0.0130(13) 0.0030(12) 0.0033(12) C9 0.023(2) 0.027(2) 0.033(2) 0.0129(18) -0.0003(18) -0.0073(18) C10 0.040(3) 0.027(3) 0.057(3) 0.010(2) -0.012(2) 0.000(2) C11 0.038(3) 0.058(4) 0.125(7) 0.040(4) 0.009(4) 0.022(3) C12 0.014(2) 0.068(4) 0.082(4) 0.034(4) 0.003(2) 0.014(2) O4 0.0204(15) 0.0314(17) 0.0267(15) 0.0054(13) -0.0027(12) -0.0088(13) C13 0.058(4) 0.085(5) 0.030(3) 0.001(3) -0.005(3) -0.039(4) C14 0.049(3) 0.062(4) 0.049(3) -0.023(3) -0.005(3) -0.017(3) C15 0.027(3) 0.033(3) 0.094(5) -0.015(3) 0.005(3) -0.007(2) C16 0.016(2) 0.041(3) 0.044(3) 0.013(2) -0.0015(18) -0.008(2) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ce1 O1 2.480(3) . ? Ce1 O2 2.550(3) . ? Ce1 O3 2.520(3) . ? Ce1 O4 2.509(3) . ? Ce1 I1 3.1797(6) . ? Ce1 I2 3.1120(5) . ? Ce1 I3 3.1323(5) . ? O1 C4 1.464(5) . ? O1 C1 1.466(5) . ? C1 C2 1.510(6) . ? C2 C3 1.529(6) . ? C3 C4 1.505(6) . ? O2 C8 1.451(5) . ? O2 C5 1.454(5) . ? C5 C6 1.517(10) . ? C6 C7 1.510(12) . ? C7 C8 1.503(8) . ? O3 C12 1.457(6) . ? O3 C9 1.458(5) . ? C9 C10 1.508(7) . ? C10 C11 1.475(9) . ? C11 C12 1.4990(10) . ? O4 C13 1.462(6) . ? O4 C16 1.469(5) . ? C13 C14 1.469(8) . ? C14 C15 1.495(9) . ? C15 C16 1.508(8) . ? _cod_database_code 4060518