# Supplementary Material (ESI) for Dalton Transactions # This journal is (c) The Royal Society of Chemistry 2008 data_global _journal_name_full 'Dalton Trans.' _journal_coden_Cambridge 0222 _journal_volume ? _journal_page_first ? _journal_year ? _publ_contact_author_name 'Ashok Chauhan' _publ_contact_author_email AKSCHAUHAN2003@YAHOO.CO.IN _publ_section_title ; Acylmethyl(aryl)tellurium(IV, II) Derivatives: C?H---O H-bonding in Solution(?) ; loop_ _publ_author_name 'Ashok Chauhan' 'Andrew Duthie' 'Puspendra Singh' 'Ramesh C Srivastava' 'Andreea Voda' # Attachment '1Aa.cif' data_1Aa _database_code_depnum_ccdc_archive 'CCDC 682919' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common '(Isopropoylmethyl)(1-naphthyl)tellurium(IV) dichloride' _chemical_melting_point ? _chemical_formula_moiety 'C15 H16 Cl2 O Te' _chemical_formula_sum 'C15 H16 Cl2 O Te' _chemical_formula_weight 410.78 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Orthorhombic _symmetry_space_group_name_H-M 'P c a 21' _symmetry_space_group_name_Hall 'P 2c -2ac' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z+1/2' 'x+1/2, -y, z' '-x+1/2, y, z+1/2' _cell_length_a 26.5658(15) _cell_length_b 6.4252(4) _cell_length_c 18.7885(11) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 3207.0(3) _cell_formula_units_Z 8 _cell_measurement_temperature 130(2) _cell_measurement_reflns_used 8627 _cell_measurement_theta_min 2.66 _cell_measurement_theta_max 27.55 _exptl_crystal_description Block _exptl_crystal_colour 'Light brown' _exptl_crystal_size_max 0.35 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.10 _exptl_crystal_density_diffrn 1.702 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1600 _exptl_absorpt_coefficient_mu 2.178 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.5161 _exptl_absorpt_correction_T_max 0.8116 _exptl_absorpt_process_details 'SADABS (Bruker, 2000)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 130(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_reflns_number 19190 _diffrn_reflns_av_R_equivalents 0.0308 _diffrn_reflns_av_sigmaI/netI 0.0323 _diffrn_reflns_limit_h_min -34 _diffrn_reflns_limit_h_max 33 _diffrn_reflns_limit_k_min -7 _diffrn_reflns_limit_k_max 8 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_theta_min 1.53 _diffrn_reflns_theta_max 27.55 _reflns_number_total 5580 _reflns_number_gt 5393 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'SMART (Bruker, 2000)' _computing_cell_refinement 'SMART (Bruker, 2000)' _computing_data_reduction 'SAINT (Bruker, 2000)' _computing_structure_solution 'SHELXS97 (Sheldrick, 1997)' _computing_structure_refinement 'SHELXL97 (Sheldrick, 1997)' _computing_molecular_graphics 'DIAMOND (Brandenberg, 2006)' _computing_publication_material 'SHELXL97 (Sheldrick, 1997)' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0409P)^2^+2.5333P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.66(2) _refine_ls_number_reflns 5580 _refine_ls_number_parameters 341 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.0303 _refine_ls_R_factor_gt 0.0290 _refine_ls_wR_factor_ref 0.0691 _refine_ls_wR_factor_gt 0.0684 _refine_ls_goodness_of_fit_ref 0.977 _refine_ls_restrained_S_all 0.977 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 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 C1A C 0.74477(17) 0.7482(7) 0.5132(3) 0.0296(10) Uani 1 1 d . . . C2A C 0.7584(2) 0.5725(8) 0.4760(3) 0.0431(13) Uani 1 1 d . . . H2A H 0.7834 0.4816 0.4944 0.052 Uiso 1 1 calc R . . C3A C 0.7349(3) 0.5286(9) 0.4105(4) 0.0591(18) Uani 1 1 d . . . H3A H 0.7444 0.4074 0.3848 0.071 Uiso 1 1 calc R . . C4A C 0.6989(2) 0.6572(8) 0.3834(4) 0.0489(14) Uani 1 1 d . . . H4A H 0.6838 0.6259 0.3389 0.059 Uiso 1 1 calc R . . C5A C 0.64585(17) 0.9713(7) 0.3940(3) 0.0356(10) Uani 1 1 d . . . H5A H 0.6303 0.9395 0.3498 0.043 Uiso 1 1 calc R . . C6A C 0.6316(2) 1.1425(8) 0.4299(3) 0.0423(12) Uani 1 1 d . . . H6A H 0.6061 1.2300 0.4110 0.051 Uiso 1 1 calc R . . C7A C 0.6545(2) 1.1925(8) 0.4954(3) 0.0437(13) Uani 1 1 d . . . H7A H 0.6443 1.3137 0.5205 0.052 Uiso 1 1 calc R . . C8A C 0.69116(19) 1.0684(7) 0.5228(3) 0.0360(11) Uani 1 1 d . . . H8A H 0.7063 1.1053 0.5668 0.043 Uiso 1 1 calc R . . C9A C 0.68400(19) 0.8365(7) 0.4213(3) 0.0336(11) Uani 1 1 d . . . C10A C 0.70714(17) 0.8871(7) 0.4877(3) 0.0290(10) Uani 1 1 d . . . C11A C 0.84347(16) 0.6228(6) 0.6067(3) 0.0260(8) Uani 1 1 d . . . H11A H 0.8330 0.4784 0.5958 0.031 Uiso 1 1 calc R . . H11B H 0.8674 0.6699 0.5698 0.031 Uiso 1 1 calc R . . C12A C 0.86733(15) 0.6339(6) 0.6794(2) 0.0242(9) Uani 1 1 d . . . C13A C 0.90573(19) 0.4686(7) 0.6968(3) 0.0325(10) Uani 1 1 d . . . H13A H 0.9262 0.4393 0.6532 0.039 Uiso 1 1 calc R . . C14A C 0.8776(3) 0.2692(7) 0.7184(3) 0.0526(16) Uani 1 1 d . . . H14A H 0.8564 0.2978 0.7599 0.079 Uiso 1 1 calc R . . H14B H 0.9021 0.1604 0.7304 0.079 Uiso 1 1 calc R . . H14C H 0.8565 0.2222 0.6788 0.079 Uiso 1 1 calc R . . C15A C 0.9408(2) 0.5382(9) 0.7561(3) 0.0447(13) Uani 1 1 d . . . H15A H 0.9532 0.6788 0.7459 0.067 Uiso 1 1 calc R . . H15B H 0.9694 0.4420 0.7593 0.067 Uiso 1 1 calc R . . H15C H 0.9225 0.5388 0.8014 0.067 Uiso 1 1 calc R . . OA O 0.85518(14) 0.7679(5) 0.72092(19) 0.0347(7) Uani 1 1 d . . . Cl1A Cl 0.83029(4) 1.08394(15) 0.54038(6) 0.0288(2) Uani 1 1 d . . . Cl2A Cl 0.73655(5) 0.5260(2) 0.66903(9) 0.0511(3) Uani 1 1 d . . . TeA Te 0.779809(9) 0.82266(4) 0.610542(16) 0.02429(7) Uani 1 1 d . . . C1B C 0.01785(17) 0.2329(7) 0.9940(3) 0.0270(9) Uani 1 1 d . . . C2B C 0.03492(18) 0.0597(7) 1.0276(3) 0.0352(11) Uani 1 1 d . . . H2B H 0.0570 -0.0333 1.0037 0.042 Uiso 1 1 calc R . . C3B C 0.01972(19) 0.0176(7) 1.0989(3) 0.0420(12) Uani 1 1 d . . . H3B H 0.0320 -0.1024 1.1227 0.050 Uiso 1 1 calc R . . C4B C -0.01269(19) 0.1505(8) 1.1330(3) 0.0401(12) Uani 1 1 d . . . H4B H -0.0227 0.1211 1.1805 0.048 Uiso 1 1 calc R . . C5B C -0.0650(2) 0.4695(8) 1.1341(3) 0.0444(12) Uani 1 1 d . . . H5B H -0.0746 0.4437 1.1820 0.053 Uiso 1 1 calc R . . C6B C -0.0833(2) 0.6400(8) 1.0991(4) 0.0465(14) Uani 1 1 d . . . H6B H -0.1066 0.7292 1.1224 0.056 Uiso 1 1 calc R . . C7B C -0.0684(2) 0.6847(7) 1.0298(4) 0.0432(13) Uani 1 1 d . . . H7B H -0.0810 0.8056 1.0067 0.052 Uiso 1 1 calc R . . C8B C -0.03589(18) 0.5557(7) 0.9947(3) 0.0340(11) Uani 1 1 d . . . H8B H -0.0264 0.5879 0.9472 0.041 Uiso 1 1 calc R . . C9B C -0.03137(18) 0.3302(7) 1.0987(3) 0.0363(11) Uani 1 1 d . . . C10B C -0.01608(17) 0.3753(7) 1.0275(3) 0.0302(10) Uani 1 1 d . . . C11B C 0.10466(16) 0.1032(7) 0.8829(3) 0.0315(9) Uiso 1 1 d . . . H11C H 0.1329 0.1584 0.9117 0.038 Uiso 1 1 calc R A 1 H11D H 0.0961 -0.0378 0.9004 0.038 Uiso 1 1 calc R A 1 C12B C 0.1182(3) 0.0969(14) 0.8083(5) 0.0239(18) Uiso 0.592(13) 1 d P B 1 C13B C 0.1563(4) -0.0662(17) 0.7851(6) 0.039(2) Uiso 0.592(13) 1 d P B 1 H13B H 0.1463 -0.2073 0.8026 0.047 Uiso 0.592(13) 1 calc PR B 1 C14B C 0.2106(4) 0.007(2) 0.8209(7) 0.057(3) Uiso 0.592(13) 1 d P B 1 H14D H 0.2384 -0.0621 0.7960 0.086 Uiso 0.592(13) 1 calc PR B 1 H14E H 0.2112 -0.0329 0.8713 0.086 Uiso 0.592(13) 1 calc PR B 1 H14F H 0.2143 0.1579 0.8167 0.086 Uiso 0.592(13) 1 calc PR B 1 C15B C 0.1612(4) -0.0650(14) 0.7043(5) 0.041(2) Uiso 0.592(13) 1 d P B 1 H15D H 0.1283 -0.0929 0.6828 0.061 Uiso 0.592(13) 1 calc PR B 1 H15E H 0.1852 -0.1729 0.6896 0.061 Uiso 0.592(13) 1 calc PR B 1 H15F H 0.1734 0.0714 0.6886 0.061 Uiso 0.592(13) 1 calc PR B 1 OB O 0.1007(3) 0.2250(12) 0.7664(4) 0.0380(18) Uiso 0.592(13) 1 d P B 1 C12' C 0.1294(6) 0.160(3) 0.8069(9) 0.041(4) Uiso 0.408(13) 1 d P B 2 C13' C 0.1685(7) 0.013(3) 0.7801(11) 0.058(5) Uiso 0.408(13) 1 d P B 2 H13' H 0.1889 0.0909 0.7443 0.070 Uiso 0.408(13) 1 calc PR B 2 C14' C 0.2012(5) -0.073(2) 0.8251(8) 0.038(3) Uiso 0.408(13) 1 d P B 2 H14G H 0.2126 0.0315 0.8594 0.058 Uiso 0.408(13) 1 calc PR B 2 H14H H 0.2302 -0.1265 0.7984 0.058 Uiso 0.408(13) 1 calc PR B 2 H14I H 0.1849 -0.1883 0.8505 0.058 Uiso 0.408(13) 1 calc PR B 2 C15' C 0.1385(8) -0.153(3) 0.7384(14) 0.081(7) Uiso 0.408(13) 1 d P B 2 H15G H 0.1608 -0.2217 0.7042 0.121 Uiso 0.408(13) 1 calc PR B 2 H15H H 0.1108 -0.0853 0.7130 0.121 Uiso 0.408(13) 1 calc PR B 2 H15I H 0.1249 -0.2560 0.7716 0.121 Uiso 0.408(13) 1 calc PR B 2 O' O 0.1153(5) 0.3049(19) 0.7743(7) 0.052(3) Uiso 0.408(13) 1 d P B 2 Cl1B Cl -0.00773(5) -0.0002(2) 0.84345(8) 0.0449(3) Uani 1 1 d . . . Cl2B Cl 0.09949(5) 0.56900(16) 0.94256(8) 0.0390(3) Uani 1 1 d . . . TeB Te 0.041335(10) 0.30261(4) 0.889771(16) 0.02703(7) Uani 1 1 d . B . 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 C1A 0.035(2) 0.0258(19) 0.028(3) -0.0016(19) -0.005(2) -0.0039(18) C2A 0.051(3) 0.034(2) 0.044(3) -0.002(2) -0.020(3) 0.008(2) C3A 0.079(4) 0.044(3) 0.054(4) -0.022(3) -0.034(3) 0.022(3) C4A 0.063(3) 0.041(3) 0.042(3) -0.008(3) -0.024(3) 0.002(2) C5A 0.038(2) 0.040(2) 0.028(2) 0.006(2) -0.006(2) -0.0008(18) C6A 0.039(3) 0.048(3) 0.040(3) 0.005(3) -0.004(2) 0.010(2) C7A 0.047(3) 0.042(3) 0.041(3) -0.001(2) -0.002(3) 0.017(2) C8A 0.039(3) 0.036(2) 0.032(3) -0.005(2) -0.002(2) 0.007(2) C9A 0.036(2) 0.032(2) 0.033(3) 0.0006(19) -0.004(2) -0.0055(18) C10A 0.028(2) 0.028(2) 0.031(3) 0.005(2) 0.001(2) -0.0032(17) C11A 0.037(2) 0.0243(17) 0.017(2) -0.0002(19) -0.003(2) 0.0054(15) C12A 0.030(2) 0.0222(18) 0.021(2) 0.0052(17) -0.0004(18) -0.0049(15) C13A 0.043(3) 0.031(2) 0.024(2) 0.0016(19) -0.006(2) 0.0075(19) C14A 0.094(5) 0.021(2) 0.042(3) 0.007(2) -0.031(3) -0.009(3) C15A 0.043(3) 0.044(3) 0.047(3) 0.004(3) -0.015(3) 0.000(2) OA 0.051(2) 0.0297(15) 0.0238(17) -0.0052(14) -0.0038(16) 0.0046(14) Cl1A 0.0344(5) 0.0216(5) 0.0305(6) 0.0005(4) 0.0048(5) -0.0014(4) Cl2A 0.0540(8) 0.0488(7) 0.0505(8) 0.0170(7) 0.0089(7) -0.0175(6) TeA 0.02706(13) 0.02407(12) 0.02175(13) -0.00003(13) 0.00086(12) -0.00013(9) C1B 0.032(2) 0.0253(19) 0.023(2) 0.0000(18) -0.0043(19) 0.0020(17) C2B 0.037(2) 0.031(2) 0.038(3) 0.005(2) -0.004(2) 0.0023(18) C3B 0.048(3) 0.036(2) 0.042(3) 0.009(2) -0.005(3) 0.005(2) C4B 0.048(3) 0.041(3) 0.031(3) 0.004(2) -0.002(2) -0.005(2) C5B 0.053(3) 0.046(3) 0.034(3) -0.014(2) 0.002(2) -0.004(2) C6B 0.048(3) 0.043(3) 0.048(4) -0.022(3) 0.003(3) 0.009(2) C7B 0.047(3) 0.032(3) 0.050(4) -0.003(2) -0.003(3) 0.011(2) C8B 0.036(2) 0.029(2) 0.037(3) -0.003(2) -0.010(2) 0.0046(18) C9B 0.035(2) 0.041(2) 0.033(3) -0.007(2) -0.004(2) -0.0023(19) C10B 0.031(2) 0.031(2) 0.029(3) -0.004(2) -0.006(2) -0.0011(17) Cl1B 0.0449(7) 0.0453(6) 0.0444(8) -0.0161(6) -0.0099(6) -0.0066(5) Cl2B 0.0448(6) 0.0250(5) 0.0473(7) 0.0021(5) -0.0120(6) -0.0043(4) TeB 0.03029(14) 0.02595(12) 0.02487(15) -0.00128(12) -0.00674(13) 0.00518(9) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; 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 C1A C2A 1.376(7) . ? C1A C10A 1.422(6) . ? C1A TeA 2.108(5) . ? C2A C3A 1.407(8) . ? C2A H2A 0.9500 . ? C3A C4A 1.363(8) . ? C3A H3A 0.9500 . ? C4A C9A 1.411(7) . ? C4A H4A 0.9500 . ? C5A C6A 1.344(7) . ? C5A C9A 1.428(7) . ? C5A H5A 0.9500 . ? C6A C7A 1.410(8) . ? C6A H6A 0.9500 . ? C7A C8A 1.360(7) . ? C7A H7A 0.9500 . ? C8A C10A 1.404(6) . ? C8A H8A 0.9500 . ? C9A C10A 1.429(7) . ? C11A C12A 1.507(6) . ? C11A TeA 2.125(4) . ? C11A H11A 0.9900 . ? C11A H11B 0.9900 . ? C12A OA 1.206(6) . ? C12A C13A 1.508(6) . ? C13A C15A 1.520(7) . ? C13A C14A 1.538(7) . ? C13A H13A 1.0000 . ? C14A H14A 0.9800 . ? C14A H14B 0.9800 . ? C14A H14C 0.9800 . ? C15A H15A 0.9800 . ? C15A H15B 0.9800 . ? C15A H15C 0.9800 . ? Cl1A TeA 2.5208(11) . ? Cl2A TeA 2.4822(13) . ? C1B C2B 1.358(6) . ? C1B C10B 1.431(6) . ? C1B TeB 2.103(5) . ? C2B C3B 1.423(8) . ? C2B H2B 0.9500 . ? C3B C4B 1.372(7) . ? C3B H3B 0.9500 . ? C4B C9B 1.413(7) . ? C4B H4B 0.9500 . ? C5B C6B 1.368(8) . ? C5B C9B 1.429(7) . ? C5B H5B 0.9500 . ? C6B C7B 1.391(9) . ? C6B H6B 0.9500 . ? C7B C8B 1.367(7) . ? C7B H7B 0.9500 . ? C8B C10B 1.414(6) . ? C8B H8B 0.9500 . ? C9B C10B 1.428(7) . ? C11B C12B 1.448(10) . ? C11B C12' 1.613(18) . ? C11B TeB 2.118(4) . ? C11B H11C 0.9900 . ? C11B H11D 0.9900 . ? C12B OB 1.230(11) . ? C12B C13B 1.522(12) . ? C13B C15B 1.524(14) . ? C13B C14B 1.659(16) . ? C13B H13B 1.0000 . ? C14B H14D 0.9800 . ? C14B H14E 0.9800 . ? C14B H14F 0.9800 . ? C15B H15D 0.9800 . ? C15B H15E 0.9800 . ? C15B H15F 0.9800 . ? C12' O' 1.176(18) . ? C12' C13' 1.50(2) . ? C13' C14' 1.33(2) . ? C13' C15' 1.54(3) . ? C13' H13' 1.0000 . ? C14' H14G 0.9800 . ? C14' H14H 0.9800 . ? C14' H14I 0.9800 . ? C15' H15G 0.9800 . ? C15' H15H 0.9800 . ? C15' H15I 0.9800 . ? Cl1B TeB 2.4984(12) . ? Cl2B TeB 2.5100(12) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C2A C1A C10A 121.9(5) . . ? C2A C1A TeA 120.7(4) . . ? C10A C1A TeA 117.4(3) . . ? C1A C2A C3A 119.5(5) . . ? C1A C2A H2A 120.3 . . ? C3A C2A H2A 120.3 . . ? C4A C3A C2A 121.0(5) . . ? C4A C3A H3A 119.5 . . ? C2A C3A H3A 119.5 . . ? C3A C4A C9A 120.2(5) . . ? C3A C4A H4A 119.9 . . ? C9A C4A H4A 119.9 . . ? C6A C5A C9A 121.1(5) . . ? C6A C5A H5A 119.5 . . ? C9A C5A H5A 119.5 . . ? C5A C6A C7A 120.2(5) . . ? C5A C6A H6A 119.9 . . ? C7A C6A H6A 119.9 . . ? C8A C7A C6A 120.4(5) . . ? C8A C7A H7A 119.8 . . ? C6A C7A H7A 119.8 . . ? C7A C8A C10A 121.7(5) . . ? C7A C8A H8A 119.2 . . ? C10A C8A H8A 119.2 . . ? C4A C9A C5A 120.9(5) . . ? C4A C9A C10A 120.4(5) . . ? C5A C9A C10A 118.7(4) . . ? C8A C10A C1A 125.1(5) . . ? C8A C10A C9A 117.9(4) . . ? C1A C10A C9A 116.9(4) . . ? C12A C11A TeA 106.0(3) . . ? C12A C11A H11A 110.5 . . ? TeA C11A H11A 110.5 . . ? C12A C11A H11B 110.5 . . ? TeA C11A H11B 110.5 . . ? H11A C11A H11B 108.7 . . ? OA C12A C11A 120.5(4) . . ? OA C12A C13A 122.9(4) . . ? C11A C12A C13A 116.6(4) . . ? C12A C13A C15A 111.5(4) . . ? C12A C13A C14A 108.4(4) . . ? C15A C13A C14A 110.4(4) . . ? C12A C13A H13A 108.8 . . ? C15A C13A H13A 108.8 . . ? C14A C13A H13A 108.8 . . ? C13A C14A H14A 109.5 . . ? C13A C14A H14B 109.5 . . ? H14A C14A H14B 109.5 . . ? C13A C14A H14C 109.5 . . ? H14A C14A H14C 109.5 . . ? H14B C14A H14C 109.5 . . ? C13A C15A H15A 109.5 . . ? C13A C15A H15B 109.5 . . ? H15A C15A H15B 109.5 . . ? C13A C15A H15C 109.5 . . ? H15A C15A H15C 109.5 . . ? H15B C15A H15C 109.5 . . ? C1A TeA C11A 100.68(18) . . ? C1A TeA Cl2A 90.32(13) . . ? C11A TeA Cl2A 85.37(12) . . ? C1A TeA Cl1A 86.11(13) . . ? C11A TeA Cl1A 87.79(12) . . ? Cl2A TeA Cl1A 171.58(5) . . ? C2B C1B C10B 121.9(5) . . ? C2B C1B TeB 120.6(4) . . ? C10B C1B TeB 117.4(3) . . ? C1B C2B C3B 119.9(5) . . ? C1B C2B H2B 120.0 . . ? C3B C2B H2B 120.0 . . ? C4B C3B C2B 120.0(5) . . ? C4B C3B H3B 120.0 . . ? C2B C3B H3B 120.0 . . ? C3B C4B C9B 121.0(5) . . ? C3B C4B H4B 119.5 . . ? C9B C4B H4B 119.5 . . ? C6B C5B C9B 120.0(5) . . ? C6B C5B H5B 120.0 . . ? C9B C5B H5B 120.0 . . ? C5B C6B C7B 121.0(5) . . ? C5B C6B H6B 119.5 . . ? C7B C6B H6B 119.5 . . ? C8B C7B C6B 120.3(5) . . ? C8B C7B H7B 119.8 . . ? C6B C7B H7B 119.8 . . ? C7B C8B C10B 121.5(5) . . ? C7B C8B H8B 119.2 . . ? C10B C8B H8B 119.2 . . ? C4B C9B C10B 119.6(5) . . ? C4B C9B C5B 121.3(5) . . ? C10B C9B C5B 119.2(5) . . ? C8B C10B C9B 117.9(4) . . ? C8B C10B C1B 124.5(5) . . ? C9B C10B C1B 117.5(4) . . ? C12B C11B TeB 105.8(4) . . ? C12' C11B TeB 103.9(6) . . ? C12B C11B H11C 110.6 . . ? C12' C11B H11C 95.4 . . ? TeB C11B H11C 110.6 . . ? C12B C11B H11D 110.6 . . ? C12' C11B H11D 126.4 . . ? TeB C11B H11D 110.6 . . ? H11C C11B H11D 108.7 . . ? OB C12B C11B 120.5(7) . . ? OB C12B C13B 121.9(8) . . ? C11B C12B C13B 117.5(7) . . ? C12B C13B C15B 109.8(8) . . ? C12B C13B C14B 105.6(8) . . ? C15B C13B C14B 109.2(9) . . ? C12B C13B H13B 110.7 . . ? C15B C13B H13B 110.7 . . ? C14B C13B H13B 110.7 . . ? O' C12' C13' 123.2(16) . . ? O' C12' C11B 120.8(13) . . ? C13' C12' C11B 116.0(13) . . ? C14' C13' C12' 120.2(17) . . ? C14' C13' C15' 112.0(18) . . ? C12' C13' C15' 104.3(15) . . ? C14' C13' H13' 106.5 . . ? C12' C13' H13' 106.5 . . ? C15' C13' H13' 106.5 . . ? C13' C14' H14G 109.5 . . ? C13' C14' H14H 109.5 . . ? H14G C14' H14H 109.5 . . ? C13' C14' H14I 109.5 . . ? H14G C14' H14I 109.5 . . ? H14H C14' H14I 109.5 . . ? C13' C15' H15G 109.5 . . ? C13' C15' H15H 109.5 . . ? H15G C15' H15H 109.5 . . ? C13' C15' H15I 109.5 . . ? H15G C15' H15I 109.5 . . ? H15H C15' H15I 109.5 . . ? C1B TeB C11B 99.39(19) . . ? C1B TeB Cl1B 90.21(13) . . ? C11B TeB Cl1B 85.54(13) . . ? C1B TeB Cl2B 87.71(13) . . ? C11B TeB Cl2B 87.00(13) . . ? Cl1B TeB Cl2B 171.82(4) . . ? _diffrn_measured_fraction_theta_max 0.995 _diffrn_reflns_theta_full 27.55 _diffrn_measured_fraction_theta_full 0.995 _refine_diff_density_max 1.054 _refine_diff_density_min -0.602 _refine_diff_density_rms 0.094 # Attachment '1Ac.cif' data_1Ac _database_code_depnum_ccdc_archive 'CCDC 682920' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common '(Isopropoylmethyl)(1-naphthyl)tellurium(IV) diiodide' _chemical_melting_point ? _chemical_formula_moiety 'C15 H16 I2 O Te' _chemical_formula_sum 'C15 H16 I2 O Te' _chemical_formula_weight 593.68 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M 'P 21/n' _symmetry_space_group_name_Hall '-P 2yn' 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 13.7082(7) _cell_length_b 7.5978(4) _cell_length_c 17.1703(9) _cell_angle_alpha 90.00 _cell_angle_beta 108.3600(10) _cell_angle_gamma 90.00 _cell_volume 1697.29(15) _cell_formula_units_Z 4 _cell_measurement_temperature 130(2) _cell_measurement_reflns_used 7638 _cell_measurement_theta_min 2.96 _cell_measurement_theta_max 27.51 _exptl_crystal_description Block _exptl_crystal_colour Red-black _exptl_crystal_size_max 0.45 _exptl_crystal_size_mid 0.35 _exptl_crystal_size_min 0.30 _exptl_crystal_density_diffrn 2.323 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1088 _exptl_absorpt_coefficient_mu 5.382 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.1956 _exptl_absorpt_correction_T_max 0.2951 _exptl_absorpt_process_details 'SADABS (Bruker, 2000)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 130(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_reflns_number 9943 _diffrn_reflns_av_R_equivalents 0.0246 _diffrn_reflns_av_sigmaI/netI 0.0280 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_k_min -9 _diffrn_reflns_limit_k_max 8 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_theta_min 2.29 _diffrn_reflns_theta_max 26.99 _reflns_number_total 3663 _reflns_number_gt 3488 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'SMART (Bruker, 2000)' _computing_cell_refinement 'SMART (Bruker, 2000)' _computing_data_reduction 'SAINT (Bruker, 2000)' _computing_structure_solution 'SHELXS97 (Sheldrick, 1997)' _computing_structure_refinement 'SHELXL97 (Sheldrick, 1997)' _computing_molecular_graphics 'DIAMOND (Brandenberg, 2006)' _computing_publication_material 'SHELXL97 (Sheldrick, 1997)' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0335P)^2^+5.0281P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_number_reflns 3663 _refine_ls_number_parameters 174 _refine_ls_number_restraints 3 _refine_ls_R_factor_all 0.0321 _refine_ls_R_factor_gt 0.0300 _refine_ls_wR_factor_ref 0.0747 _refine_ls_wR_factor_gt 0.0734 _refine_ls_goodness_of_fit_ref 1.102 _refine_ls_restrained_S_all 1.102 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 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 C1 C 0.5115(4) -0.0131(6) 0.2170(3) 0.0275(9) Uani 1 1 d . A . C2 C 0.5223(4) 0.1408(6) 0.2612(3) 0.0352(11) Uani 1 1 d . . . H2 H 0.4769 0.2363 0.2403 0.042 Uiso 1 1 calc R . . C3 C 0.6002(5) 0.1577(7) 0.3373(3) 0.0400(12) Uani 1 1 d . . . H3 H 0.6077 0.2647 0.3673 0.048 Uiso 1 1 calc R . . C4 C 0.6644(4) 0.0204(7) 0.3677(3) 0.0358(11) Uani 1 1 d . . . H4 H 0.7162 0.0326 0.4194 0.043 Uiso 1 1 calc R . . C5 C 0.7246(4) -0.2827(7) 0.3559(3) 0.0346(11) Uani 1 1 d . . . H5 H 0.7759 -0.2714 0.4079 0.041 Uiso 1 1 calc R . . C6 C 0.7178(4) -0.4344(7) 0.3130(3) 0.0359(11) Uani 1 1 d . . . H6 H 0.7638 -0.5285 0.3353 0.043 Uiso 1 1 calc R . . C7 C 0.6429(4) -0.4534(6) 0.2353(3) 0.0309(10) Uani 1 1 d . . . H7 H 0.6397 -0.5594 0.2052 0.037 Uiso 1 1 calc R . . C8 C 0.5752(3) -0.3206(6) 0.2032(3) 0.0263(9) Uani 1 1 d . . . H8 H 0.5245 -0.3357 0.1512 0.032 Uiso 1 1 calc R . . C9 C 0.6564(4) -0.1401(6) 0.3244(3) 0.0293(9) Uani 1 1 d . . . C10 C 0.5795(3) -0.1591(6) 0.2467(3) 0.0260(9) Uani 1 1 d . . . C11 C 0.2904(4) 0.1355(6) 0.1404(3) 0.0322(10) Uani 1 1 d . A . H11A H 0.2832 0.0908 0.1924 0.039 Uiso 1 1 calc R . . H11B H 0.3173 0.2573 0.1495 0.039 Uiso 1 1 calc R . . C12 C 0.1884(5) 0.1331(9) 0.0744(4) 0.0463(14) Uani 1 1 d . . . C13 C 0.1059(6) 0.2214(12) 0.1059(5) 0.034(2) Uiso 0.625(12) 1 d PD A 1 H13 H 0.1398 0.2895 0.1572 0.041 Uiso 0.625(12) 1 calc PR A 1 C14 C 0.0443(8) 0.0695(15) 0.1245(7) 0.046(3) Uiso 0.625(12) 1 d PD A 1 H14A H -0.0050 0.1150 0.1503 0.069 Uiso 0.625(12) 1 calc PR A 1 H14B H 0.0910 -0.0136 0.1617 0.069 Uiso 0.625(12) 1 calc PR A 1 H14C H 0.0071 0.0092 0.0732 0.069 Uiso 0.625(12) 1 calc PR A 1 C15 C 0.0359(7) 0.3420(12) 0.0409(6) 0.046(2) Uiso 0.625(12) 1 d PD A 1 H15A H 0.0023 0.2738 -0.0087 0.069 Uiso 0.625(12) 1 calc PR A 1 H15B H 0.0769 0.4364 0.0278 0.069 Uiso 0.625(12) 1 calc PR A 1 H15C H -0.0164 0.3933 0.0620 0.069 Uiso 0.625(12) 1 calc PR A 1 C13' C 0.0797(10) 0.1501(16) 0.0816(8) 0.031(3) Uiso 0.375(12) 1 d PD A 2 H13' H 0.0256 0.1449 0.0267 0.037 Uiso 0.375(12) 1 calc PR A 2 C14' C 0.0604(8) 0.0157(15) 0.1405(7) 0.012(2) Uiso 0.375(12) 1 d PD A 2 H14D H 0.0447 -0.0987 0.1130 0.019 Uiso 0.375(12) 1 calc PR A 2 H14E H 0.0022 0.0539 0.1579 0.019 Uiso 0.375(12) 1 calc PR A 2 H14F H 0.1219 0.0051 0.1886 0.019 Uiso 0.375(12) 1 calc PR A 2 C15' C 0.0888(10) 0.3365(15) 0.1193(8) 0.030(3) Uiso 0.375(12) 1 d PD A 2 H15D H 0.0222 0.3719 0.1243 0.045 Uiso 0.375(12) 1 calc PR A 2 H15E H 0.1093 0.4199 0.0838 0.045 Uiso 0.375(12) 1 calc PR A 2 H15F H 0.1406 0.3359 0.1737 0.045 Uiso 0.375(12) 1 calc PR A 2 O O 0.1826(3) 0.0816(7) 0.0061(2) 0.0543(11) Uani 1 1 d . A . Te Te 0.39339(2) -0.02851(3) 0.101540(16) 0.02229(8) Uani 1 1 d . . . I1 I 0.46448(2) 0.27952(4) 0.036049(17) 0.02660(9) Uani 1 1 d . A . I2 I 0.28242(3) -0.32583(4) 0.14530(2) 0.03919(10) Uani 1 1 d . A . 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 C1 0.041(2) 0.024(2) 0.020(2) -0.0003(16) 0.0123(18) -0.0058(19) C2 0.057(3) 0.022(2) 0.027(2) -0.0013(17) 0.014(2) -0.004(2) C3 0.067(4) 0.027(2) 0.026(2) -0.0046(18) 0.015(2) -0.015(2) C4 0.044(3) 0.038(3) 0.023(2) -0.0004(19) 0.009(2) -0.015(2) C5 0.024(2) 0.045(3) 0.033(3) 0.007(2) 0.0064(19) -0.008(2) C6 0.025(2) 0.043(3) 0.042(3) 0.008(2) 0.013(2) 0.006(2) C7 0.031(2) 0.032(2) 0.036(3) -0.0002(19) 0.019(2) 0.0007(19) C8 0.030(2) 0.027(2) 0.025(2) 0.0006(17) 0.0129(18) -0.0023(18) C9 0.032(2) 0.031(2) 0.027(2) 0.0040(18) 0.0122(19) -0.0085(19) C10 0.030(2) 0.029(2) 0.024(2) 0.0010(17) 0.0140(18) -0.0067(18) C11 0.048(3) 0.024(2) 0.034(2) 0.0035(18) 0.027(2) 0.005(2) C12 0.046(3) 0.061(4) 0.042(3) 0.020(3) 0.029(3) 0.012(3) O 0.035(2) 0.097(4) 0.035(2) 0.013(2) 0.0161(17) 0.009(2) Te 0.03087(16) 0.02011(14) 0.01869(14) -0.00140(9) 0.01181(11) -0.00027(10) I1 0.03310(16) 0.02593(15) 0.02330(15) 0.00366(10) 0.01251(12) -0.00027(11) I2 0.0553(2) 0.02514(16) 0.0465(2) -0.00002(13) 0.02946(17) -0.00633(14) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; 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 C1 C2 1.377(6) . ? C1 C10 1.436(7) . ? C1 Te 2.131(5) . ? C2 C3 1.408(7) . ? C2 H2 0.9500 . ? C3 C4 1.359(8) . ? C3 H3 0.9500 . ? C4 C9 1.414(7) . ? C4 H4 0.9500 . ? C5 C6 1.356(8) . ? C5 C9 1.422(7) . ? C5 H5 0.9500 . ? C6 C7 1.411(7) . ? C6 H6 0.9500 . ? C7 C8 1.365(7) . ? C7 H7 0.9500 . ? C8 C10 1.428(6) . ? C8 H8 0.9500 . ? C9 C10 1.423(6) . ? C11 C12 1.497(8) . ? C11 Te 2.141(5) . ? C11 H11A 0.9900 . ? C11 H11B 0.9900 . ? C12 O 1.215(7) . ? C12 C13' 1.539(14) . ? C12 C13 1.551(10) . ? C13 C14 1.522(12) . ? C13 C15 1.527(11) . ? C13 H13 1.0000 . ? C14 H14A 0.9800 . ? C14 H14B 0.9800 . ? C14 H14C 0.9800 . ? C15 H15A 0.9800 . ? C15 H15B 0.9800 . ? C15 H15C 0.9800 . ? C13' C14' 1.517(14) . ? C13' C15' 1.546(14) . ? C13' H13' 1.0000 . ? C14' H14D 0.9800 . ? C14' H14E 0.9800 . ? C14' H14F 0.9800 . ? C15' H15D 0.9800 . ? C15' H15E 0.9800 . ? C15' H15F 0.9800 . ? Te I1 2.8951(4) . ? Te I2 2.9499(4) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C2 C1 C10 121.0(4) . . ? C2 C1 Te 118.6(4) . . ? C10 C1 Te 120.4(3) . . ? C1 C2 C3 120.5(5) . . ? C1 C2 H2 119.7 . . ? C3 C2 H2 119.7 . . ? C4 C3 C2 119.7(5) . . ? C4 C3 H3 120.1 . . ? C2 C3 H3 120.1 . . ? C3 C4 C9 121.7(4) . . ? C3 C4 H4 119.1 . . ? C9 C4 H4 119.1 . . ? C6 C5 C9 121.1(5) . . ? C6 C5 H5 119.4 . . ? C9 C5 H5 119.4 . . ? C5 C6 C7 120.4(5) . . ? C5 C6 H6 119.8 . . ? C7 C6 H6 119.8 . . ? C8 C7 C6 120.4(5) . . ? C8 C7 H7 119.8 . . ? C6 C7 H7 119.8 . . ? C7 C8 C10 120.9(4) . . ? C7 C8 H8 119.6 . . ? C10 C8 H8 119.6 . . ? C4 C9 C5 121.6(4) . . ? C4 C9 C10 119.5(4) . . ? C5 C9 C10 118.9(4) . . ? C9 C10 C8 118.3(4) . . ? C9 C10 C1 117.4(4) . . ? C8 C10 C1 124.3(4) . . ? C12 C11 Te 107.9(3) . . ? C12 C11 H11A 110.1 . . ? Te C11 H11A 110.1 . . ? C12 C11 H11B 110.1 . . ? Te C11 H11B 110.1 . . ? H11A C11 H11B 108.4 . . ? O C12 C11 119.7(5) . . ? O C12 C13' 109.5(7) . . ? C11 C12 C13' 129.5(6) . . ? O C12 C13 130.0(6) . . ? C11 C12 C13 109.9(5) . . ? C14 C13 C15 110.2(8) . . ? C14 C13 C12 105.0(7) . . ? C15 C13 C12 111.4(7) . . ? C14 C13 H13 110.1 . . ? C15 C13 H13 110.1 . . ? C12 C13 H13 110.1 . . ? C14' C13' C12 111.9(9) . . ? C14' C13' C15' 110.2(10) . . ? C12 C13' C15' 99.1(10) . . ? C14' C13' H13' 111.7 . . ? C12 C13' H13' 111.7 . . ? C15' C13' H13' 111.7 . . ? C13' C14' H14D 109.5 . . ? C13' C14' H14E 109.5 . . ? H14D C14' H14E 109.5 . . ? C13' C14' H14F 109.5 . . ? H14D C14' H14F 109.5 . . ? H14E C14' H14F 109.5 . . ? C13' C15' H15D 109.5 . . ? C13' C15' H15E 109.5 . . ? H15D C15' H15E 109.5 . . ? C13' C15' H15F 109.5 . . ? H15D C15' H15F 109.5 . . ? H15E C15' H15F 109.5 . . ? C1 Te C11 93.48(19) . . ? C1 Te I1 93.84(12) . . ? C11 Te I1 89.20(12) . . ? C1 Te I2 96.12(12) . . ? C11 Te I2 85.58(13) . . ? I1 Te I2 169.009(15) . . ? _diffrn_measured_fraction_theta_max 0.989 _diffrn_reflns_theta_full 26.99 _diffrn_measured_fraction_theta_full 0.989 _refine_diff_density_max 1.302 _refine_diff_density_min -2.004 _refine_diff_density_rms 0.157 # Attachment '1Ba.cif' data_1Ba _database_code_depnum_ccdc_archive 'CCDC 682921' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common '(Isopropoylmethyl)mesityltellurium(IV) dichloride' _chemical_melting_point ? _chemical_formula_moiety 'C14 H20 Cl2 O Te' _chemical_formula_sum 'C14 H20 Cl2 O Te' _chemical_formula_weight 402.80 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M 'P 21/c' _symmetry_space_group_name_Hall '-P 2ybc' 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 8.9840(5) _cell_length_b 10.9691(7) _cell_length_c 16.3794(10) _cell_angle_alpha 90.00 _cell_angle_beta 101.9810(10) _cell_angle_gamma 90.00 _cell_volume 1578.97(16) _cell_formula_units_Z 4 _cell_measurement_temperature 130(2) _cell_measurement_reflns_used 6372 _cell_measurement_theta_min 2.54 _cell_measurement_theta_max 27.53 _exptl_crystal_description Block _exptl_crystal_colour Colourless _exptl_crystal_size_max 0.40 _exptl_crystal_size_mid 0.30 _exptl_crystal_size_min 0.14 _exptl_crystal_density_diffrn 1.694 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 792 _exptl_absorpt_coefficient_mu 2.210 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.4625 _exptl_absorpt_correction_T_max 0.7324 _exptl_absorpt_process_details 'SADABS (Bruker, 2000)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 130(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_reflns_number 9724 _diffrn_reflns_av_R_equivalents 0.0211 _diffrn_reflns_av_sigmaI/netI 0.0247 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_theta_min 2.25 _diffrn_reflns_theta_max 27.54 _reflns_number_total 3626 _reflns_number_gt 3422 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'SMART (Bruker, 2000)' _computing_cell_refinement 'SMART (Bruker, 2000)' _computing_data_reduction 'SAINT (Bruker, 2000)' _computing_structure_solution 'SHELXS97 (Sheldrick, 1997)' _computing_structure_refinement 'SHELXL97 (Sheldrick, 1997)' _computing_molecular_graphics 'DIAMOND (Brandenberg, 2006)' _computing_publication_material 'SHELXL97 (Sheldrick, 1997)' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0341P)^2^+0.6430P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_number_reflns 3626 _refine_ls_number_parameters 168 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0245 _refine_ls_R_factor_gt 0.0227 _refine_ls_wR_factor_ref 0.0599 _refine_ls_wR_factor_gt 0.0589 _refine_ls_goodness_of_fit_ref 1.052 _refine_ls_restrained_S_all 1.052 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 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 C1 C 1.0763(2) 0.16333(19) 0.12229(12) 0.0181(4) Uani 1 1 d . . . C2 C 1.0780(2) 0.03575(19) 0.11753(12) 0.0194(4) Uani 1 1 d . . . C3 C 1.2171(2) -0.0216(2) 0.11869(13) 0.0226(4) Uani 1 1 d . . . H3 H 1.2211 -0.1081 0.1171 0.027 Uiso 1 1 calc R . . C4 C 1.3493(2) 0.0446(2) 0.12208(14) 0.0247(5) Uani 1 1 d . . . C5 C 1.3428(2) 0.1705(2) 0.12716(14) 0.0234(4) Uani 1 1 d . . . H5 H 1.4337 0.2160 0.1299 0.028 Uiso 1 1 calc R . . C6 C 1.2089(3) 0.23297(19) 0.12839(14) 0.0206(4) Uani 1 1 d . . . C7 C 0.9376(2) -0.04371(19) 0.10964(14) 0.0234(4) Uani 1 1 d . . . H7A H 0.9678 -0.1297 0.1132 0.035 Uiso 1 1 calc R . . H7B H 0.8692 -0.0283 0.0558 0.035 Uiso 1 1 calc R . . H7C H 0.8852 -0.0244 0.1549 0.035 Uiso 1 1 calc R . . C8 C 1.4975(3) -0.0192(2) 0.12113(19) 0.0372(6) Uani 1 1 d . . . H8A H 1.5405 -0.0511 0.1769 0.056 Uiso 1 1 calc R . . H8B H 1.5691 0.0386 0.1047 0.056 Uiso 1 1 calc R . . H8C H 1.4794 -0.0867 0.0811 0.056 Uiso 1 1 calc R . . C9 C 1.2142(2) 0.36928(19) 0.13763(15) 0.0252(5) Uani 1 1 d . . . H9A H 1.3189 0.3977 0.1416 0.038 Uiso 1 1 calc R . . H9B H 1.1792 0.3924 0.1883 0.038 Uiso 1 1 calc R . . H9C H 1.1480 0.4067 0.0890 0.038 Uiso 1 1 calc R . . C11 C 0.8676(2) 0.41967(19) 0.15593(14) 0.0219(4) Uani 1 1 d . . . H11A H 0.9129 0.4219 0.2164 0.026 Uiso 1 1 calc R . . H11B H 0.9300 0.4707 0.1261 0.026 Uiso 1 1 calc R . . C12 C 0.7046(2) 0.4643(2) 0.13924(14) 0.0218(4) Uani 1 1 d . . . C13 C 0.6800(2) 0.59835(19) 0.15147(14) 0.0227(4) Uani 1 1 d . . . H13 H 0.7513 0.6262 0.2033 0.027 Uiso 1 1 calc R . . C14 C 0.7165(3) 0.6673(2) 0.07620(17) 0.0360(6) Uani 1 1 d . . . H14A H 0.8238 0.6552 0.0743 0.054 Uiso 1 1 calc R . . H14B H 0.6966 0.7544 0.0816 0.054 Uiso 1 1 calc R . . H14C H 0.6523 0.6361 0.0247 0.054 Uiso 1 1 calc R . . C15 C 0.5172(3) 0.6236(2) 0.16003(16) 0.0297(5) Uani 1 1 d . . . H15A H 0.4474 0.6064 0.1069 0.044 Uiso 1 1 calc R . . H15B H 0.5076 0.7093 0.1750 0.044 Uiso 1 1 calc R . . H15C H 0.4919 0.5713 0.2037 0.044 Uiso 1 1 calc R . . O O 0.60119(18) 0.39326(15) 0.11588(13) 0.0369(4) Uani 1 1 d . . . Cl1 Cl 0.87496(6) 0.33058(5) -0.02507(3) 0.02443(12) Uani 1 1 d . . . Cl2 Cl 0.85912(7) 0.17512(5) 0.25806(3) 0.03044(13) Uani 1 1 d . . . Te Te 0.854524(14) 0.237165(12) 0.110442(8) 0.01747(6) Uani 1 1 d . . . 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 C1 0.0177(10) 0.0183(10) 0.0179(10) 0.0011(8) 0.0031(8) 0.0016(7) C2 0.0216(10) 0.0183(10) 0.0175(10) 0.0008(8) 0.0025(8) -0.0010(8) C3 0.0256(11) 0.0162(10) 0.0256(11) 0.0004(8) 0.0041(9) 0.0021(8) C4 0.0210(11) 0.0219(11) 0.0308(12) 0.0031(9) 0.0044(9) 0.0043(8) C5 0.0173(10) 0.0219(11) 0.0309(11) 0.0029(9) 0.0047(9) -0.0014(8) C6 0.0213(11) 0.0173(10) 0.0225(11) 0.0027(8) 0.0026(9) 0.0002(8) C7 0.0231(10) 0.0164(10) 0.0299(11) -0.0001(8) 0.0035(9) -0.0025(8) C8 0.0253(12) 0.0261(13) 0.0620(18) 0.0012(12) 0.0129(12) 0.0069(10) C9 0.0197(10) 0.0155(10) 0.0403(13) 0.0005(9) 0.0060(9) -0.0020(8) C11 0.0195(10) 0.0182(10) 0.0265(11) -0.0042(8) 0.0013(8) -0.0002(8) C12 0.0194(10) 0.0200(10) 0.0261(11) 0.0000(8) 0.0051(8) -0.0001(8) C13 0.0188(10) 0.0191(10) 0.0292(11) -0.0027(8) 0.0026(8) 0.0002(8) C14 0.0345(13) 0.0265(13) 0.0499(16) 0.0098(11) 0.0156(12) 0.0005(10) C15 0.0227(11) 0.0243(12) 0.0428(14) -0.0009(10) 0.0089(10) 0.0042(9) O 0.0187(8) 0.0229(9) 0.0684(13) -0.0069(8) 0.0073(8) -0.0027(6) Cl1 0.0279(3) 0.0223(3) 0.0214(2) 0.00304(19) 0.0013(2) 0.0017(2) Cl2 0.0396(3) 0.0292(3) 0.0254(3) 0.0025(2) 0.0134(2) 0.0013(2) Te 0.01522(9) 0.01511(9) 0.02142(9) -0.00046(5) 0.00226(6) -0.00043(4) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; 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 C1 C6 1.401(3) . ? C1 C2 1.402(3) . ? C1 Te 2.122(2) . ? C2 C3 1.395(3) . ? C2 C7 1.517(3) . ? C3 C4 1.384(3) . ? C3 H3 0.9500 . ? C4 C5 1.386(3) . ? C4 C8 1.507(3) . ? C5 C6 1.388(3) . ? C5 H5 0.9500 . ? C6 C9 1.503(3) . ? C7 H7A 0.9800 . ? C7 H7B 0.9800 . ? C7 H7C 0.9800 . ? C8 H8A 0.9800 . ? C8 H8B 0.9800 . ? C8 H8C 0.9800 . ? C9 H9A 0.9800 . ? C9 H9B 0.9800 . ? C9 H9C 0.9800 . ? C11 C12 1.514(3) . ? C11 Te 2.131(2) . ? C11 H11A 0.9900 . ? C11 H11B 0.9900 . ? C12 O 1.212(3) . ? C12 C13 1.506(3) . ? C13 C15 1.523(3) . ? C13 C14 1.539(3) . ? C13 H13 1.0000 . ? C14 H14A 0.9800 . ? C14 H14B 0.9800 . ? C14 H14C 0.9800 . ? C15 H15A 0.9800 . ? C15 H15B 0.9800 . ? C15 H15C 0.9800 . ? Cl1 Te 2.4858(5) . ? Cl2 Te 2.5039(6) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C6 C1 C2 121.96(19) . . ? C6 C1 Te 124.51(15) . . ? C2 C1 Te 113.38(15) . . ? C3 C2 C1 118.00(19) . . ? C3 C2 C7 117.94(19) . . ? C1 C2 C7 124.05(19) . . ? C4 C3 C2 121.5(2) . . ? C4 C3 H3 119.3 . . ? C2 C3 H3 119.3 . . ? C3 C4 C5 118.6(2) . . ? C3 C4 C8 120.6(2) . . ? C5 C4 C8 120.8(2) . . ? C4 C5 C6 122.7(2) . . ? C4 C5 H5 118.7 . . ? C6 C5 H5 118.7 . . ? C5 C6 C1 117.16(19) . . ? C5 C6 C9 118.9(2) . . ? C1 C6 C9 124.0(2) . . ? C2 C7 H7A 109.5 . . ? C2 C7 H7B 109.5 . . ? H7A C7 H7B 109.5 . . ? C2 C7 H7C 109.5 . . ? H7A C7 H7C 109.5 . . ? H7B C7 H7C 109.5 . . ? C4 C8 H8A 109.5 . . ? C4 C8 H8B 109.5 . . ? H8A C8 H8B 109.5 . . ? C4 C8 H8C 109.5 . . ? H8A C8 H8C 109.5 . . ? H8B C8 H8C 109.5 . . ? C6 C9 H9A 109.5 . . ? C6 C9 H9B 109.5 . . ? H9A C9 H9B 109.5 . . ? C6 C9 H9C 109.5 . . ? H9A C9 H9C 109.5 . . ? H9B C9 H9C 109.5 . . ? C12 C11 Te 105.06(13) . . ? C12 C11 H11A 110.7 . . ? Te C11 H11A 110.7 . . ? C12 C11 H11B 110.7 . . ? Te C11 H11B 110.7 . . ? H11A C11 H11B 108.8 . . ? O C12 C13 123.1(2) . . ? O C12 C11 119.9(2) . . ? C13 C12 C11 117.07(18) . . ? C12 C13 C15 111.12(18) . . ? C12 C13 C14 108.14(19) . . ? C15 C13 C14 110.7(2) . . ? C12 C13 H13 109.0 . . ? C15 C13 H13 109.0 . . ? C14 C13 H13 109.0 . . ? C13 C14 H14A 109.5 . . ? C13 C14 H14B 109.5 . . ? H14A C14 H14B 109.5 . . ? C13 C14 H14C 109.5 . . ? H14A C14 H14C 109.5 . . ? H14B C14 H14C 109.5 . . ? C13 C15 H15A 109.5 . . ? C13 C15 H15B 109.5 . . ? H15A C15 H15B 109.5 . . ? C13 C15 H15C 109.5 . . ? H15A C15 H15C 109.5 . . ? H15B C15 H15C 109.5 . . ? C1 Te C11 110.13(8) . . ? C1 Te Cl1 89.83(6) . . ? C11 Te Cl1 85.18(6) . . ? C1 Te Cl2 88.91(6) . . ? C11 Te Cl2 85.93(6) . . ? Cl1 Te Cl2 169.991(19) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C6 C1 C2 C3 -0.3(3) . . . . ? Te C1 C2 C3 175.57(15) . . . . ? C6 C1 C2 C7 -179.1(2) . . . . ? Te C1 C2 C7 -3.3(3) . . . . ? C1 C2 C3 C4 -1.8(3) . . . . ? C7 C2 C3 C4 177.2(2) . . . . ? C2 C3 C4 C5 2.1(3) . . . . ? C2 C3 C4 C8 -178.5(2) . . . . ? C3 C4 C5 C6 -0.5(4) . . . . ? C8 C4 C5 C6 -179.9(2) . . . . ? C4 C5 C6 C1 -1.4(3) . . . . ? C4 C5 C6 C9 177.5(2) . . . . ? C2 C1 C6 C5 1.8(3) . . . . ? Te C1 C6 C5 -173.55(16) . . . . ? C2 C1 C6 C9 -177.0(2) . . . . ? Te C1 C6 C9 7.6(3) . . . . ? Te C11 C12 O 9.1(3) . . . . ? Te C11 C12 C13 -169.81(16) . . . . ? O C12 C13 C15 19.3(3) . . . . ? C11 C12 C13 C15 -161.83(19) . . . . ? O C12 C13 C14 -102.3(3) . . . . ? C11 C12 C13 C14 76.5(2) . . . . ? C6 C1 Te C11 -22.2(2) . . . . ? C2 C1 Te C11 162.14(15) . . . . ? C6 C1 Te Cl1 62.64(18) . . . . ? C2 C1 Te Cl1 -113.05(15) . . . . ? C6 C1 Te Cl2 -107.43(18) . . . . ? C2 C1 Te Cl2 76.88(15) . . . . ? C12 C11 Te C1 176.56(13) . . . . ? C12 C11 Te Cl1 88.51(14) . . . . ? C12 C11 Te Cl2 -96.10(14) . . . . ? _diffrn_measured_fraction_theta_max 0.992 _diffrn_reflns_theta_full 27.54 _diffrn_measured_fraction_theta_full 0.992 _refine_diff_density_max 0.919 _refine_diff_density_min -0.618 _refine_diff_density_rms 0.092 # Attachment '1Bb.cif' data_1Bb _database_code_depnum_ccdc_archive 'CCDC 682922' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common '(Isopropoylmethyl)mesityltellurium(IV) dibromide' _chemical_melting_point ? _chemical_formula_moiety 'C14 H20 Br2 O Te' _chemical_formula_sum 'C14 H20 Br2 O Te' _chemical_formula_weight 491.72 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M 'P 21/c' _symmetry_space_group_name_Hall '-P 2ybc' 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 8.8406(14) _cell_length_b 10.7892(17) _cell_length_c 17.446(3) _cell_angle_alpha 90.00 _cell_angle_beta 94.035(3) _cell_angle_gamma 90.00 _cell_volume 1659.9(5) _cell_formula_units_Z 4 _cell_measurement_temperature 130(2) _cell_measurement_reflns_used 5858 _cell_measurement_theta_min 2.22 _cell_measurement_theta_max 27.54 _exptl_crystal_description Block _exptl_crystal_colour 'Pale yellow' _exptl_crystal_size_max 0.25 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.12 _exptl_crystal_density_diffrn 1.968 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 936 _exptl_absorpt_coefficient_mu 6.594 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.2605 _exptl_absorpt_correction_T_max 0.4545 _exptl_absorpt_process_details 'SADABS (Bruker, 2000)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 130(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_reflns_number 9784 _diffrn_reflns_av_R_equivalents 0.0310 _diffrn_reflns_av_sigmaI/netI 0.0361 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_theta_min 2.22 _diffrn_reflns_theta_max 27.00 _reflns_number_total 3621 _reflns_number_gt 3337 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'SMART (Bruker, 2000)' _computing_cell_refinement 'SMART (Bruker, 2000)' _computing_data_reduction 'SAINT (Bruker, 2000)' _computing_structure_solution 'SHELXS97 (Sheldrick, 1997)' _computing_structure_refinement 'SHELXL97 (Sheldrick, 1997)' _computing_molecular_graphics 'DIAMOND (Brandenberg, 2006)' _computing_publication_material 'SHELXL97 (Sheldrick, 1997)' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0363P)^2^+0.3744P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_number_reflns 3621 _refine_ls_number_parameters 168 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0288 _refine_ls_R_factor_gt 0.0260 _refine_ls_wR_factor_ref 0.0672 _refine_ls_wR_factor_gt 0.0659 _refine_ls_goodness_of_fit_ref 1.045 _refine_ls_restrained_S_all 1.045 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 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 C1 C -0.0842(3) 0.2104(3) 0.12720(15) 0.0196(5) Uani 1 1 d . . . C2 C -0.0895(3) 0.0851(3) 0.10637(14) 0.0198(5) Uani 1 1 d . . . C3 C -0.2312(3) 0.0284(3) 0.09601(15) 0.0216(5) Uani 1 1 d . . . H3 H -0.2370 -0.0566 0.0818 0.026 Uiso 1 1 calc R . . C4 C -0.3637(3) 0.0931(3) 0.10593(15) 0.0228(6) Uani 1 1 d . . . C5 C -0.3537(3) 0.2177(3) 0.12577(17) 0.0230(6) Uani 1 1 d . . . H5 H -0.4445 0.2627 0.1315 0.028 Uiso 1 1 calc R . . C6 C -0.2155(3) 0.2789(2) 0.13756(16) 0.0208(6) Uani 1 1 d . . . C7 C 0.0505(3) 0.0081(3) 0.09645(16) 0.0243(6) Uani 1 1 d . . . H7A H 0.0205 -0.0748 0.0781 0.037 Uiso 1 1 calc R . . H7B H 0.1098 0.0011 0.1459 0.037 Uiso 1 1 calc R . . H7C H 0.1121 0.0480 0.0589 0.037 Uiso 1 1 calc R . . C8 C -0.5170(3) 0.0301(3) 0.09808(18) 0.0299(6) Uani 1 1 d . . . H8A H -0.5900 0.0841 0.0694 0.045 Uiso 1 1 calc R . . H8B H -0.5517 0.0139 0.1493 0.045 Uiso 1 1 calc R . . H8C H -0.5085 -0.0484 0.0705 0.045 Uiso 1 1 calc R . . C9 C -0.2160(3) 0.4118(3) 0.16181(19) 0.0309(7) Uani 1 1 d . . . H9A H -0.1499 0.4222 0.2089 0.046 Uiso 1 1 calc R . . H9B H -0.3196 0.4367 0.1715 0.046 Uiso 1 1 calc R . . H9C H -0.1790 0.4636 0.1210 0.046 Uiso 1 1 calc R . . C11 C 0.1333(3) 0.4729(2) 0.16236(16) 0.0221(6) Uani 1 1 d . . . H11A H 0.0752 0.5109 0.1178 0.027 Uiso 1 1 calc R . . H11B H 0.0848 0.4958 0.2098 0.027 Uiso 1 1 calc R . . C12 C 0.2965(3) 0.5156(3) 0.16654(15) 0.0212(5) Uani 1 1 d . . . C13 C 0.3225(3) 0.6528(3) 0.15533(17) 0.0262(6) Uani 1 1 d . . . H13 H 0.2521 0.6996 0.1872 0.031 Uiso 1 1 calc R . . C14 C 0.2847(4) 0.6856(4) 0.0708(2) 0.0482(10) Uani 1 1 d . . . H14A H 0.3515 0.6392 0.0387 0.072 Uiso 1 1 calc R . . H14B H 0.2993 0.7747 0.0633 0.072 Uiso 1 1 calc R . . H14C H 0.1789 0.6638 0.0563 0.072 Uiso 1 1 calc R . . C15 C 0.4845(3) 0.6889(3) 0.18122(19) 0.0318(7) Uani 1 1 d . . . H15A H 0.5101 0.6562 0.2329 0.048 Uiso 1 1 calc R . . H15B H 0.4935 0.7794 0.1820 0.048 Uiso 1 1 calc R . . H15C H 0.5540 0.6543 0.1455 0.048 Uiso 1 1 calc R . . O O 0.3973(2) 0.44189(19) 0.18036(13) 0.0318(5) Uani 1 1 d . . . Br1 Br 0.09924(3) 0.24928(3) 0.297448(16) 0.02496(9) Uani 1 1 d . . . Br2 Br 0.16648(4) 0.31939(3) 0.000241(17) 0.03204(9) Uani 1 1 d . . . Te Te 0.141242(18) 0.275999(15) 0.150037(9) 0.01792(7) Uani 1 1 d . . . 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 C1 0.0162(12) 0.0216(13) 0.0211(13) 0.0013(10) 0.0019(10) -0.0028(10) C2 0.0207(13) 0.0222(14) 0.0166(12) -0.0013(10) 0.0014(10) 0.0003(10) C3 0.0228(14) 0.0176(13) 0.0245(13) -0.0006(11) 0.0019(10) -0.0022(11) C4 0.0192(13) 0.0268(15) 0.0224(13) 0.0018(11) 0.0017(10) -0.0033(11) C5 0.0164(13) 0.0257(15) 0.0272(14) 0.0033(11) 0.0032(10) 0.0021(11) C6 0.0197(13) 0.0194(14) 0.0236(14) 0.0009(10) 0.0032(10) -0.0002(10) C7 0.0221(14) 0.0192(14) 0.0320(15) -0.0032(11) 0.0036(11) 0.0016(11) C8 0.0206(14) 0.0298(16) 0.0391(16) -0.0035(13) 0.0016(12) -0.0057(12) C9 0.0155(13) 0.0211(15) 0.056(2) -0.0050(13) 0.0051(13) 0.0019(11) C11 0.0188(13) 0.0176(13) 0.0304(14) -0.0007(11) 0.0049(11) -0.0013(10) C12 0.0193(13) 0.0233(14) 0.0213(13) -0.0010(11) 0.0041(10) -0.0009(11) C13 0.0214(14) 0.0191(14) 0.0383(16) -0.0017(12) 0.0034(12) -0.0030(11) C14 0.049(2) 0.041(2) 0.052(2) 0.0218(17) -0.0154(17) -0.0199(17) C15 0.0259(16) 0.0273(16) 0.0415(18) 0.0005(13) -0.0018(13) -0.0070(13) O 0.0177(10) 0.0246(11) 0.0531(13) 0.0034(10) 0.0016(9) 0.0017(8) Br1 0.02506(16) 0.02782(16) 0.02192(16) 0.00125(11) 0.00113(11) -0.00178(11) Br2 0.03804(18) 0.03511(19) 0.02382(16) -0.00059(12) 0.00822(12) -0.00685(13) Te 0.01385(11) 0.01744(11) 0.02274(11) -0.00112(6) 0.00310(7) -0.00039(6) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; 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 C1 C6 1.398(4) . ? C1 C2 1.400(4) . ? C1 Te 2.126(3) . ? C2 C3 1.394(4) . ? C2 C7 1.511(4) . ? C3 C4 1.384(4) . ? C3 H3 0.9500 . ? C4 C5 1.389(4) . ? C4 C8 1.514(4) . ? C5 C6 1.391(4) . ? C5 H5 0.9500 . ? C6 C9 1.496(4) . ? C7 H7A 0.9800 . ? C7 H7B 0.9800 . ? C7 H7C 0.9800 . ? C8 H8A 0.9800 . ? C8 H8B 0.9800 . ? C8 H8C 0.9800 . ? C9 H9A 0.9800 . ? C9 H9B 0.9800 . ? C9 H9C 0.9800 . ? C11 C12 1.512(4) . ? C11 Te 2.137(3) . ? C11 H11A 0.9900 . ? C11 H11B 0.9900 . ? C12 O 1.206(3) . ? C12 C13 1.512(4) . ? C13 C15 1.521(4) . ? C13 C14 1.530(5) . ? C13 H13 1.0000 . ? C14 H14A 0.9800 . ? C14 H14B 0.9800 . ? C14 H14C 0.9800 . ? C15 H15A 0.9800 . ? C15 H15B 0.9800 . ? C15 H15C 0.9800 . ? Br1 Te 2.6400(5) . ? Br2 Te 2.6797(5) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C6 C1 C2 122.0(2) . . ? C6 C1 Te 125.1(2) . . ? C2 C1 Te 112.62(19) . . ? C3 C2 C1 118.1(2) . . ? C3 C2 C7 118.7(2) . . ? C1 C2 C7 123.2(2) . . ? C4 C3 C2 121.5(2) . . ? C4 C3 H3 119.2 . . ? C2 C3 H3 119.2 . . ? C3 C4 C5 118.6(2) . . ? C3 C4 C8 121.5(3) . . ? C5 C4 C8 119.8(3) . . ? C4 C5 C6 122.4(3) . . ? C4 C5 H5 118.8 . . ? C6 C5 H5 118.8 . . ? C5 C6 C1 117.3(2) . . ? C5 C6 C9 118.5(2) . . ? C1 C6 C9 124.2(2) . . ? C2 C7 H7A 109.5 . . ? C2 C7 H7B 109.5 . . ? H7A C7 H7B 109.5 . . ? C2 C7 H7C 109.5 . . ? H7A C7 H7C 109.5 . . ? H7B C7 H7C 109.5 . . ? C4 C8 H8A 109.5 . . ? C4 C8 H8B 109.5 . . ? H8A C8 H8B 109.5 . . ? C4 C8 H8C 109.5 . . ? H8A C8 H8C 109.5 . . ? H8B C8 H8C 109.5 . . ? C6 C9 H9A 109.5 . . ? C6 C9 H9B 109.5 . . ? H9A C9 H9B 109.5 . . ? C6 C9 H9C 109.5 . . ? H9A C9 H9C 109.5 . . ? H9B C9 H9C 109.5 . . ? C12 C11 Te 105.69(18) . . ? C12 C11 H11A 110.6 . . ? Te C11 H11A 110.6 . . ? C12 C11 H11B 110.6 . . ? Te C11 H11B 110.6 . . ? H11A C11 H11B 108.7 . . ? O C12 C11 119.8(3) . . ? O C12 C13 123.7(2) . . ? C11 C12 C13 116.5(2) . . ? C12 C13 C15 111.1(2) . . ? C12 C13 C14 109.0(2) . . ? C15 C13 C14 111.4(3) . . ? C12 C13 H13 108.4 . . ? C15 C13 H13 108.4 . . ? C14 C13 H13 108.4 . . ? C13 C14 H14A 109.5 . . ? C13 C14 H14B 109.5 . . ? H14A C14 H14B 109.5 . . ? C13 C14 H14C 109.5 . . ? H14A C14 H14C 109.5 . . ? H14B C14 H14C 109.5 . . ? C13 C15 H15A 109.5 . . ? C13 C15 H15B 109.5 . . ? H15A C15 H15B 109.5 . . ? C13 C15 H15C 109.5 . . ? H15A C15 H15C 109.5 . . ? H15B C15 H15C 109.5 . . ? C1 Te C11 108.24(10) . . ? C1 Te Br1 87.25(7) . . ? C11 Te Br1 90.15(7) . . ? C1 Te Br2 90.96(7) . . ? C11 Te Br2 85.99(7) . . ? Br1 Te Br2 175.011(11) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C6 C1 C2 C3 -0.1(4) . . . . ? Te C1 C2 C3 174.87(19) . . . . ? C6 C1 C2 C7 -178.6(3) . . . . ? Te C1 C2 C7 -3.7(3) . . . . ? C1 C2 C3 C4 -0.1(4) . . . . ? C7 C2 C3 C4 178.5(2) . . . . ? C2 C3 C4 C5 0.8(4) . . . . ? C2 C3 C4 C8 -177.3(2) . . . . ? C3 C4 C5 C6 -1.4(4) . . . . ? C8 C4 C5 C6 176.7(3) . . . . ? C4 C5 C6 C1 1.2(4) . . . . ? C4 C5 C6 C9 -177.6(3) . . . . ? C2 C1 C6 C5 -0.4(4) . . . . ? Te C1 C6 C5 -174.8(2) . . . . ? C2 C1 C6 C9 178.3(3) . . . . ? Te C1 C6 C9 4.0(4) . . . . ? Te C11 C12 O -16.9(3) . . . . ? Te C11 C12 C13 165.10(19) . . . . ? O C12 C13 C15 -12.8(4) . . . . ? C11 C12 C13 C15 165.1(2) . . . . ? O C12 C13 C14 110.3(3) . . . . ? C11 C12 C13 C14 -71.8(3) . . . . ? C6 C1 Te C11 -14.5(3) . . . . ? C2 C1 Te C11 170.66(18) . . . . ? C6 C1 Te Br1 74.7(2) . . . . ? C2 C1 Te Br1 -100.08(18) . . . . ? C6 C1 Te Br2 -100.6(2) . . . . ? C2 C1 Te Br2 84.57(18) . . . . ? C12 C11 Te C1 -171.78(16) . . . . ? C12 C11 Te Br1 101.06(16) . . . . ? C12 C11 Te Br2 -82.10(16) . . . . ? _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 27.00 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 1.579 _refine_diff_density_min -0.851 _refine_diff_density_rms 0.113 # Attachment '1Ca.cif' data_1Ca _database_code_depnum_ccdc_archive 'CCDC 682923' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common '(Isopropoylmethyl)anisyltellurium(IV) dichloride' _chemical_melting_point ? _chemical_formula_moiety 'C12 H16 Cl2 O2 Te' _chemical_formula_sum 'C12 H16 Cl2 O2 Te' _chemical_formula_weight 390.75 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Orthorhombic _symmetry_space_group_name_H-M 'P 21 21 21' _symmetry_space_group_name_Hall 'P 2ac 2ab' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' _cell_length_a 7.7670(4) _cell_length_b 17.6459(10) _cell_length_c 21.7122(12) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 2975.8(3) _cell_formula_units_Z 8 _cell_measurement_temperature 130(2) _cell_measurement_reflns_used 8492 _cell_measurement_theta_min 2.20 _cell_measurement_theta_max 27.47 _exptl_crystal_description Rod _exptl_crystal_colour Colourless _exptl_crystal_size_max 0.40 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.10 _exptl_crystal_density_diffrn 1.744 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1520 _exptl_absorpt_coefficient_mu 2.347 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.4537 _exptl_absorpt_correction_T_max 0.7992 _exptl_absorpt_process_details 'SADABS (Bruker, 2000)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 130(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_reflns_number 18105 _diffrn_reflns_av_R_equivalents 0.0275 _diffrn_reflns_av_sigmaI/netI 0.0361 _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_l_min -28 _diffrn_reflns_limit_l_max 27 _diffrn_reflns_theta_min 1.49 _diffrn_reflns_theta_max 27.49 _reflns_number_total 6765 _reflns_number_gt 6575 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'SMART (Bruker, 2000)' _computing_cell_refinement 'SMART (Bruker, 2000)' _computing_data_reduction 'SAINT (Bruker, 2000)' _computing_structure_solution 'SHELXS97 (Sheldrick, 1997)' _computing_structure_refinement 'SHELXL97 (Sheldrick, 1997)' _computing_molecular_graphics 'DIAMOND (Brandenberg, 2006)' _computing_publication_material 'SHELXL97 (Sheldrick, 1997)' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0338P)^2^+0.2838P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.342(16) _refine_ls_number_reflns 6765 _refine_ls_number_parameters 314 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0290 _refine_ls_R_factor_gt 0.0279 _refine_ls_wR_factor_ref 0.0638 _refine_ls_wR_factor_gt 0.0633 _refine_ls_goodness_of_fit_ref 1.041 _refine_ls_restrained_S_all 1.041 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 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 C1A C -0.0892(5) 0.58419(17) 1.01497(16) 0.0219(7) Uani 1 1 d . . . C1B C 0.4353(5) 0.41165(18) 1.00145(16) 0.0245(7) Uani 1 1 d . . . C2A C -0.1554(5) 0.60910(19) 1.07060(17) 0.0266(7) Uani 1 1 d . . . H2A H -0.1817 0.6612 1.0761 0.032 Uiso 1 1 calc R . . C2B C 0.3717(5) 0.38654(19) 1.05799(17) 0.0256(7) Uani 1 1 d . . . H2B H 0.3518 0.3340 1.0646 0.031 Uiso 1 1 calc R . . C3A C -0.1835(5) 0.5586(2) 1.11824(17) 0.0274(8) Uani 1 1 d . . . H3A H -0.2271 0.5760 1.1566 0.033 Uiso 1 1 calc R . . C3B C 0.3376(5) 0.43793(19) 1.10435(18) 0.0291(8) Uani 1 1 d . . . H3B H 0.2939 0.4208 1.1428 0.035 Uiso 1 1 calc R . . C4A C -0.1476(5) 0.4822(2) 1.10981(17) 0.0267(8) Uani 1 1 d . . . C4B C 0.3671(5) 0.5144(2) 1.09493(18) 0.0283(8) Uani 1 1 d . . . C5A C -0.0773(5) 0.45724(19) 1.05458(17) 0.0272(8) Uani 1 1 d . . . H5A H -0.0486 0.4053 1.0496 0.033 Uiso 1 1 calc R . . C5B C 0.4336(5) 0.53992(19) 1.03926(17) 0.0260(8) Uani 1 1 d . . . H5B H 0.4558 0.5924 1.0334 0.031 Uiso 1 1 calc R . . C6A C -0.0487(4) 0.50758(18) 1.00687(16) 0.0247(7) Uani 1 1 d . . . H6A H -0.0020 0.4903 0.9689 0.030 Uiso 1 1 calc R . . C6B C 0.4677(4) 0.48887(18) 0.99208(17) 0.0249(7) Uani 1 1 d . . . H6B H 0.5125 0.5062 0.9539 0.030 Uiso 1 1 calc R . . C7A C -0.2642(6) 0.4487(2) 1.20812(19) 0.0386(10) Uani 1 1 d . . . H7A1 H -0.1938 0.4850 1.2313 0.058 Uiso 1 1 calc R . . H7A2 H -0.2850 0.4037 1.2334 0.058 Uiso 1 1 calc R . . H7A3 H -0.3745 0.4723 1.1974 0.058 Uiso 1 1 calc R . . C7B C 0.3349(6) 0.6397(2) 1.1337(2) 0.0414(10) Uani 1 1 d . . . H7B1 H 0.4539 0.6551 1.1256 0.062 Uiso 1 1 calc R . . H7B2 H 0.2922 0.6660 1.1704 0.062 Uiso 1 1 calc R . . H7B3 H 0.2627 0.6527 1.0982 0.062 Uiso 1 1 calc R . . C11A C 0.1882(4) 0.63114(19) 0.91531(17) 0.0251(7) Uani 1 1 d . . . H11A H 0.2691 0.6403 0.9498 0.030 Uiso 1 1 calc R . . H11B H 0.1927 0.5767 0.9045 0.030 Uiso 1 1 calc R . . C11B C 0.7367(4) 0.35997(18) 0.91279(17) 0.0246(8) Uani 1 1 d . . . H11C H 0.7445 0.4132 0.8987 0.030 Uiso 1 1 calc R . . H11D H 0.8061 0.3546 0.9508 0.030 Uiso 1 1 calc R . . C12A C 0.2383(5) 0.6786(2) 0.86051(17) 0.0276(8) Uani 1 1 d . . . C12B C 0.8045(5) 0.30741(18) 0.86348(16) 0.0248(7) Uani 1 1 d . . . C13A C 0.3867(5) 0.6519(2) 0.82200(17) 0.0310(8) Uani 1 1 d . . . H13A H 0.4617 0.6183 0.8476 0.037 Uiso 1 1 calc R . . C13B C 0.9786(5) 0.3275(2) 0.83578(17) 0.0285(7) Uani 1 1 d . . . H13B H 1.0493 0.3539 0.8678 0.034 Uiso 1 1 calc R . . C14A C 0.4937(6) 0.7183(3) 0.7986(2) 0.0488(12) Uani 1 1 d . . . H14A H 0.4273 0.7467 0.7679 0.073 Uiso 1 1 calc R . . H14B H 0.5998 0.6993 0.7797 0.073 Uiso 1 1 calc R . . H14C H 0.5227 0.7518 0.8331 0.073 Uiso 1 1 calc R . . C14B C 0.9436(6) 0.3831(2) 0.78249(18) 0.0395(10) Uani 1 1 d . . . H14D H 0.8856 0.3563 0.7488 0.059 Uiso 1 1 calc R . . H14E H 1.0529 0.4040 0.7676 0.059 Uiso 1 1 calc R . . H14F H 0.8699 0.4244 0.7971 0.059 Uiso 1 1 calc R . . C15A C 0.3096(6) 0.6051(2) 0.76892(19) 0.0412(10) Uani 1 1 d . . . H15A H 0.2428 0.5628 0.7859 0.062 Uiso 1 1 calc R . . H15B H 0.4027 0.5852 0.7431 0.062 Uiso 1 1 calc R . . H15C H 0.2342 0.6374 0.7440 0.062 Uiso 1 1 calc R . . C15B C 1.0758(6) 0.2577(2) 0.81382(18) 0.0380(9) Uani 1 1 d . . . H15D H 1.0883 0.2219 0.8480 0.057 Uiso 1 1 calc R . . H15E H 1.1900 0.2728 0.7990 0.057 Uiso 1 1 calc R . . H15F H 1.0117 0.2336 0.7803 0.057 Uiso 1 1 calc R . . O1A O -0.1757(4) 0.42725(14) 1.15299(12) 0.0355(7) Uani 1 1 d . . . O1B O 0.3287(4) 0.55945(14) 1.14381(13) 0.0354(7) Uani 1 1 d . . . O2A O 0.1575(4) 0.73601(15) 0.84936(13) 0.0372(7) Uani 1 1 d . . . O2B O 0.7223(4) 0.25209(14) 0.84771(13) 0.0357(7) Uani 1 1 d . . . Cl1A Cl -0.16920(13) 0.56483(5) 0.86774(4) 0.0320(2) Uani 1 1 d . . . Cl1B Cl 0.58901(12) 0.23924(5) 1.01099(4) 0.02791(19) Uani 1 1 d . . . Cl2A Cl 0.05879(12) 0.75920(5) 1.01558(4) 0.02743(18) Uani 1 1 d . . . Cl2B Cl 0.39812(14) 0.42629(6) 0.85083(5) 0.0368(2) Uani 1 1 d . . . TeA Te -0.06556(3) 0.661611(12) 0.941783(10) 0.02056(6) Uani 1 1 d . . . TeB Te 0.47614(3) 0.331174(12) 0.930837(10) 0.02222(6) Uani 1 1 d . . . 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 C1A 0.0218(17) 0.0192(16) 0.0246(18) 0.0001(13) -0.0021(14) -0.0004(14) C1B 0.0235(18) 0.0230(17) 0.0271(19) 0.0020(13) -0.0014(15) 0.0003(15) C2A 0.0267(18) 0.0252(16) 0.028(2) -0.0010(15) -0.0016(16) 0.0033(14) C2B 0.0274(18) 0.0210(15) 0.029(2) 0.0048(14) -0.0007(15) -0.0003(13) C3A 0.0273(19) 0.0318(19) 0.023(2) -0.0005(15) 0.0013(15) 0.0036(16) C3B 0.031(2) 0.0275(18) 0.028(2) 0.0074(15) -0.0018(16) -0.0031(16) C4A 0.0270(18) 0.0262(18) 0.027(2) 0.0043(15) -0.0041(15) 0.0007(15) C4B 0.0248(18) 0.0277(18) 0.032(2) 0.0004(15) -0.0049(15) 0.0016(15) C5A 0.0271(18) 0.0249(16) 0.030(2) -0.0012(14) -0.0018(16) 0.0043(15) C5B 0.0249(18) 0.0219(16) 0.031(2) 0.0013(13) -0.0066(16) -0.0004(15) C6A 0.0259(18) 0.0271(17) 0.0213(18) -0.0057(13) 0.0022(14) -0.0029(15) C6B 0.0224(17) 0.0256(17) 0.0268(19) 0.0076(13) -0.0009(14) -0.0002(14) C7A 0.050(3) 0.039(2) 0.028(2) 0.0106(17) 0.0032(19) 0.004(2) C7B 0.056(3) 0.0247(19) 0.043(3) -0.0050(17) -0.012(2) 0.0094(19) C11A 0.0217(17) 0.0246(17) 0.029(2) 0.0022(14) 0.0019(14) 0.0050(14) C11B 0.0230(18) 0.0233(16) 0.0275(19) -0.0014(14) -0.0019(14) -0.0037(14) C12A 0.0293(19) 0.0325(19) 0.0209(18) -0.0030(15) -0.0020(14) 0.0010(16) C12B 0.033(2) 0.0212(16) 0.0204(18) 0.0035(13) -0.0008(15) 0.0000(15) C13A 0.0261(18) 0.038(2) 0.029(2) 0.0040(16) 0.0057(14) 0.0059(17) C13B 0.0298(18) 0.0289(18) 0.0267(18) -0.0013(15) 0.0045(14) -0.0033(17) C14A 0.041(3) 0.052(3) 0.053(3) 0.005(2) 0.017(2) -0.005(2) C14B 0.055(3) 0.033(2) 0.031(2) 0.0057(16) 0.013(2) 0.005(2) C15A 0.050(3) 0.041(2) 0.032(2) -0.0063(19) 0.003(2) 0.011(2) C15B 0.036(2) 0.040(2) 0.037(2) -0.0023(17) 0.0058(18) 0.005(2) O1A 0.0508(18) 0.0319(14) 0.0237(14) 0.0070(11) 0.0058(13) 0.0071(14) O1B 0.0513(18) 0.0261(13) 0.0287(15) -0.0045(11) -0.0030(13) 0.0047(13) O2A 0.0414(16) 0.0324(14) 0.0379(17) 0.0086(12) 0.0070(13) 0.0111(13) O2B 0.0396(16) 0.0313(14) 0.0360(17) -0.0077(12) 0.0049(13) -0.0105(13) Cl1A 0.0407(5) 0.0317(5) 0.0235(5) -0.0035(4) -0.0076(4) -0.0043(4) Cl1B 0.0277(4) 0.0240(4) 0.0320(5) 0.0057(3) 0.0016(4) 0.0025(4) Cl2A 0.0268(4) 0.0239(4) 0.0316(5) -0.0025(3) -0.0014(4) -0.0040(4) Cl2B 0.0405(6) 0.0372(5) 0.0326(5) 0.0108(4) -0.0107(4) -0.0029(4) TeA 0.01974(10) 0.02072(10) 0.02123(11) -0.00002(9) -0.00013(8) 0.00013(9) TeB 0.02154(10) 0.02090(10) 0.02421(12) 0.00158(9) -0.00138(8) -0.00179(9) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; 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 C1A C2A 1.384(5) . ? C1A C6A 1.399(4) . ? C1A TeA 2.104(3) . ? C1B C2B 1.395(5) . ? C1B C6B 1.401(4) . ? C1B TeB 2.114(3) . ? C2A C3A 1.383(5) . ? C2A H2A 0.9500 . ? C2B C3B 1.381(5) . ? C2B H2B 0.9500 . ? C3A C4A 1.389(5) . ? C3A H3A 0.9500 . ? C3B C4B 1.384(5) . ? C3B H3B 0.9500 . ? C4A O1A 1.366(4) . ? C4A C5A 1.389(5) . ? C4B O1B 1.359(4) . ? C4B C5B 1.389(5) . ? C5A C6A 1.383(5) . ? C5A H5A 0.9500 . ? C5B C6B 1.390(5) . ? C5B H5B 0.9500 . ? C6A H6A 0.9500 . ? C6B H6B 0.9500 . ? C7A O1A 1.432(5) . ? C7A H7A1 0.9800 . ? C7A H7A2 0.9800 . ? C7A H7A3 0.9800 . ? C7B O1B 1.433(4) . ? C7B H7B1 0.9800 . ? C7B H7B2 0.9800 . ? C7B H7B3 0.9800 . ? C11A C12A 1.506(5) . ? C11A TeA 2.123(3) . ? C11A H11A 0.9900 . ? C11A H11B 0.9900 . ? C11B C12B 1.511(5) . ? C11B TeB 2.123(3) . ? C11B H11C 0.9900 . ? C11B H11D 0.9900 . ? C12A O2A 1.217(4) . ? C12A C13A 1.500(5) . ? C12B O2B 1.216(4) . ? C12B C13B 1.522(5) . ? C13A C14A 1.524(5) . ? C13A C15A 1.539(5) . ? C13A H13A 1.0000 . ? C13B C15B 1.521(5) . ? C13B C14B 1.541(5) . ? C13B H13B 1.0000 . ? C14A H14A 0.9800 . ? C14A H14B 0.9800 . ? C14A H14C 0.9800 . ? C14B H14D 0.9800 . ? C14B H14E 0.9800 . ? C14B H14F 0.9800 . ? C15A H15A 0.9800 . ? C15A H15B 0.9800 . ? C15A H15C 0.9800 . ? C15B H15D 0.9800 . ? C15B H15E 0.9800 . ? C15B H15F 0.9800 . ? Cl1A TeA 2.4796(9) . ? Cl1B TeB 2.5355(9) . ? Cl2A TeA 2.5427(8) . ? Cl2B TeB 2.4903(9) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C2A C1A C6A 120.0(3) . . ? C2A C1A TeA 119.0(2) . . ? C6A C1A TeA 120.9(3) . . ? C2B C1B C6B 120.0(3) . . ? C2B C1B TeB 118.5(2) . . ? C6B C1B TeB 121.4(3) . . ? C3A C2A C1A 120.4(3) . . ? C3A C2A H2A 119.8 . . ? C1A C2A H2A 119.8 . . ? C3B C2B C1B 120.1(3) . . ? C3B C2B H2B 120.0 . . ? C1B C2B H2B 120.0 . . ? C2A C3A C4A 119.7(3) . . ? C2A C3A H3A 120.1 . . ? C4A C3A H3A 120.1 . . ? C2B C3B C4B 120.1(4) . . ? C2B C3B H3B 120.0 . . ? C4B C3B H3B 120.0 . . ? O1A C4A C5A 115.5(3) . . ? O1A C4A C3A 124.5(3) . . ? C5A C4A C3A 120.0(3) . . ? O1B C4B C3B 114.8(4) . . ? O1B C4B C5B 124.8(3) . . ? C3B C4B C5B 120.4(4) . . ? C6A C5A C4A 120.4(3) . . ? C6A C5A H5A 119.8 . . ? C4A C5A H5A 119.8 . . ? C4B C5B C6B 120.1(3) . . ? C4B C5B H5B 119.9 . . ? C6B C5B H5B 119.9 . . ? C5A C6A C1A 119.4(3) . . ? C5A C6A H6A 120.3 . . ? C1A C6A H6A 120.3 . . ? C5B C6B C1B 119.3(3) . . ? C5B C6B H6B 120.4 . . ? C1B C6B H6B 120.4 . . ? O1A C7A H7A1 109.5 . . ? O1A C7A H7A2 109.5 . . ? H7A1 C7A H7A2 109.5 . . ? O1A C7A H7A3 109.5 . . ? H7A1 C7A H7A3 109.5 . . ? H7A2 C7A H7A3 109.5 . . ? O1B C7B H7B1 109.5 . . ? O1B C7B H7B2 109.5 . . ? H7B1 C7B H7B2 109.5 . . ? O1B C7B H7B3 109.5 . . ? H7B1 C7B H7B3 109.5 . . ? H7B2 C7B H7B3 109.5 . . ? C12A C11A TeA 108.2(2) . . ? C12A C11A H11A 110.1 . . ? TeA C11A H11A 110.1 . . ? C12A C11A H11B 110.1 . . ? TeA C11A H11B 110.1 . . ? H11A C11A H11B 108.4 . . ? C12B C11B TeB 108.4(2) . . ? C12B C11B H11C 110.0 . . ? TeB C11B H11C 110.0 . . ? C12B C11B H11D 110.0 . . ? TeB C11B H11D 110.0 . . ? H11C C11B H11D 108.4 . . ? O2A C12A C13A 123.2(4) . . ? O2A C12A C11A 119.2(3) . . ? C13A C12A C11A 117.7(3) . . ? O2B C12B C11B 120.6(3) . . ? O2B C12B C13B 122.8(3) . . ? C11B C12B C13B 116.5(3) . . ? C12A C13A C14A 111.3(3) . . ? C12A C13A C15A 106.6(3) . . ? C14A C13A C15A 112.0(3) . . ? C12A C13A H13A 108.9 . . ? C14A C13A H13A 108.9 . . ? C15A C13A H13A 108.9 . . ? C15B C13B C12B 112.1(3) . . ? C15B C13B C14B 111.6(3) . . ? C12B C13B C14B 106.7(3) . . ? C15B C13B H13B 108.8 . . ? C12B C13B H13B 108.8 . . ? C14B C13B H13B 108.8 . . ? C13A C14A H14A 109.5 . . ? C13A C14A H14B 109.5 . . ? H14A C14A H14B 109.5 . . ? C13A C14A H14C 109.5 . . ? H14A C14A H14C 109.5 . . ? H14B C14A H14C 109.5 . . ? C13B C14B H14D 109.5 . . ? C13B C14B H14E 109.5 . . ? H14D C14B H14E 109.5 . . ? C13B C14B H14F 109.5 . . ? H14D C14B H14F 109.5 . . ? H14E C14B H14F 109.5 . . ? C13A C15A H15A 109.5 . . ? C13A C15A H15B 109.5 . . ? H15A C15A H15B 109.5 . . ? C13A C15A H15C 109.5 . . ? H15A C15A H15C 109.5 . . ? H15B C15A H15C 109.5 . . ? C13B C15B H15D 109.5 . . ? C13B C15B H15E 109.5 . . ? H15D C15B H15E 109.5 . . ? C13B C15B H15F 109.5 . . ? H15D C15B H15F 109.5 . . ? H15E C15B H15F 109.5 . . ? C4A O1A C7A 117.6(3) . . ? C4B O1B C7B 116.8(3) . . ? C1A TeA C11A 96.95(13) . . ? C1A TeA Cl1A 90.81(9) . . ? C11A TeA Cl1A 87.22(10) . . ? C1A TeA Cl2A 89.82(9) . . ? C11A TeA Cl2A 89.40(10) . . ? Cl1A TeA Cl2A 176.61(3) . . ? C1B TeB C11B 96.66(14) . . ? C1B TeB Cl2B 90.96(9) . . ? C11B TeB Cl2B 86.67(10) . . ? C1B TeB Cl1B 89.07(9) . . ? C11B TeB Cl1B 87.14(10) . . ? Cl2B TeB Cl1B 173.78(3) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C6A C1A C2A C3A -0.6(6) . . . . ? TeA C1A C2A C3A 175.6(3) . . . . ? C6B C1B C2B C3B 1.2(6) . . . . ? TeB C1B C2B C3B -177.6(3) . . . . ? C1A C2A C3A C4A -1.1(6) . . . . ? C1B C2B C3B C4B -0.2(6) . . . . ? C2A C3A C4A O1A -177.8(4) . . . . ? C2A C3A C4A C5A 2.6(6) . . . . ? C2B C3B C4B O1B 180.0(3) . . . . ? C2B C3B C4B C5B -1.0(6) . . . . ? O1A C4A C5A C6A 177.9(3) . . . . ? C3A C4A C5A C6A -2.5(6) . . . . ? O1B C4B C5B C6B -179.8(4) . . . . ? C3B C4B C5B C6B 1.4(6) . . . . ? C4A C5A C6A C1A 0.8(5) . . . . ? C2A C1A C6A C5A 0.7(5) . . . . ? TeA C1A C6A C5A -175.4(3) . . . . ? C4B C5B C6B C1B -0.4(5) . . . . ? C2B C1B C6B C5B -0.9(5) . . . . ? TeB C1B C6B C5B 177.9(3) . . . . ? TeA C11A C12A O2A 18.0(4) . . . . ? TeA C11A C12A C13A -161.8(3) . . . . ? TeB C11B C12B O2B -10.9(4) . . . . ? TeB C11B C12B C13B 169.5(2) . . . . ? O2A C12A C13A C14A 36.7(5) . . . . ? C11A C12A C13A C14A -143.5(4) . . . . ? O2A C12A C13A C15A -85.8(4) . . . . ? C11A C12A C13A C15A 94.0(4) . . . . ? O2B C12B C13B C15B -28.8(5) . . . . ? C11B C12B C13B C15B 150.8(3) . . . . ? O2B C12B C13B C14B 93.6(4) . . . . ? C11B C12B C13B C14B -86.7(4) . . . . ? C5A C4A O1A C7A -173.7(3) . . . . ? C3A C4A O1A C7A 6.7(6) . . . . ? C3B C4B O1B C7B -171.9(4) . . . . ? C5B C4B O1B C7B 9.2(6) . . . . ? C2A C1A TeA C11A 134.0(3) . . . . ? C6A C1A TeA C11A -49.8(3) . . . . ? C2A C1A TeA Cl1A -138.7(3) . . . . ? C6A C1A TeA Cl1A 37.5(3) . . . . ? C2A C1A TeA Cl2A 44.6(3) . . . . ? C6A C1A TeA Cl2A -139.2(3) . . . . ? C12A C11A TeA C1A 178.6(2) . . . . ? C12A C11A TeA Cl1A 88.2(2) . . . . ? C12A C11A TeA Cl2A -91.6(2) . . . . ? C2B C1B TeB C11B -126.6(3) . . . . ? C6B C1B TeB C11B 54.6(3) . . . . ? C2B C1B TeB Cl2B 146.6(3) . . . . ? C6B C1B TeB Cl2B -32.2(3) . . . . ? C2B C1B TeB Cl1B -39.6(3) . . . . ? C6B C1B TeB Cl1B 141.6(3) . . . . ? C12B C11B TeB C1B 178.1(2) . . . . ? C12B C11B TeB Cl2B -91.4(2) . . . . ? C12B C11B TeB Cl1B 89.3(2) . . . . ? _diffrn_measured_fraction_theta_max 0.997 _diffrn_reflns_theta_full 27.49 _diffrn_measured_fraction_theta_full 0.997 _refine_diff_density_max 1.214 _refine_diff_density_min -0.402 _refine_diff_density_rms 0.094 # Attachment '1Cc.cif' data_1Cc _database_code_depnum_ccdc_archive 'CCDC 682924' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common '(Isopropoylmethyl)anisyltellurium(IV) diiodide' _chemical_melting_point ? _chemical_formula_moiety 'C12 H16 I2 O2 Te' _chemical_formula_sum 'C12 H16 I2 O2 Te' _chemical_formula_weight 573.65 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M 'P 21/c' _symmetry_space_group_name_Hall '-P 2ybc' 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 11.2310(12) _cell_length_b 20.650(2) _cell_length_c 7.0535(7) _cell_angle_alpha 90.00 _cell_angle_beta 99.178(2) _cell_angle_gamma 90.00 _cell_volume 1614.9(3) _cell_formula_units_Z 4 _cell_measurement_temperature 130(2) _cell_measurement_reflns_used 4495 _cell_measurement_theta_min 2.70 _cell_measurement_theta_max 27.49 _exptl_crystal_description Block _exptl_crystal_colour Red _exptl_crystal_size_max 0.25 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.10 _exptl_crystal_density_diffrn 2.359 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1048 _exptl_absorpt_coefficient_mu 5.656 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.3122 _exptl_absorpt_correction_T_max 0.5655 _exptl_absorpt_process_details 'SADABS (Bruker, 2000)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 130(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_reflns_number 9589 _diffrn_reflns_av_R_equivalents 0.0357 _diffrn_reflns_av_sigmaI/netI 0.0448 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -26 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -8 _diffrn_reflns_limit_l_max 9 _diffrn_reflns_theta_min 1.84 _diffrn_reflns_theta_max 27.53 _reflns_number_total 3669 _reflns_number_gt 3309 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'SMART (Bruker, 2000)' _computing_cell_refinement 'SMART (Bruker, 2000)' _computing_data_reduction 'SAINT (Bruker, 2000)' _computing_structure_solution 'SHELXS97 (Sheldrick, 1997)' _computing_structure_refinement 'SHELXL97 (Sheldrick, 1997)' _computing_molecular_graphics 'DIAMOND (Brandenberg, 2006)' _computing_publication_material 'SHELXL97 (Sheldrick, 1997)' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0480P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_number_reflns 3669 _refine_ls_number_parameters 154 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0396 _refine_ls_R_factor_gt 0.0354 _refine_ls_wR_factor_ref 0.0893 _refine_ls_wR_factor_gt 0.0869 _refine_ls_goodness_of_fit_ref 1.064 _refine_ls_restrained_S_all 1.064 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 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 C1 C 0.5322(4) 0.1757(2) 0.1139(5) 0.0210(8) Uani 1 1 d . . . C2 C 0.5174(4) 0.2427(2) 0.1090(6) 0.0236(9) Uani 1 1 d . . . H2 H 0.5829 0.2700 0.0919 0.028 Uiso 1 1 calc R . . C3 C 0.4084(4) 0.2688(2) 0.1290(6) 0.0224(9) Uani 1 1 d . . . H3 H 0.3985 0.3145 0.1267 0.027 Uiso 1 1 calc R . . C4 C 0.3125(4) 0.2293(2) 0.1526(6) 0.0221(9) Uani 1 1 d . . . C5 C 0.3264(4) 0.1626(2) 0.1586(6) 0.0244(9) Uani 1 1 d . . . H5 H 0.2610 0.1354 0.1772 0.029 Uiso 1 1 calc R . . C6 C 0.4370(4) 0.1360(2) 0.1371(6) 0.0242(9) Uani 1 1 d . . . H6 H 0.4470 0.0903 0.1383 0.029 Uiso 1 1 calc R . . C7 C 0.1071(4) 0.2215(3) 0.1960(7) 0.0341(11) Uani 1 1 d . . . H7A H 0.0384 0.2498 0.2069 0.051 Uiso 1 1 calc R . . H7B H 0.1269 0.1957 0.3133 0.051 Uiso 1 1 calc R . . H7C H 0.0862 0.1926 0.0855 0.051 Uiso 1 1 calc R . . C11 C 0.6975(4) 0.0506(2) 0.2226(6) 0.0236(9) Uani 1 1 d . . . H11A H 0.6924 0.0594 0.3590 0.028 Uiso 1 1 calc R . . H11B H 0.6279 0.0234 0.1673 0.028 Uiso 1 1 calc R . . C12 C 0.8141(4) 0.0174(2) 0.2046(6) 0.0272(10) Uani 1 1 d . . . C13 C 0.8245(5) -0.0530(2) 0.2572(7) 0.0298(10) Uani 1 1 d . . . H13 H 0.7586 -0.0762 0.1718 0.036 Uiso 1 1 calc R . . C14 C 0.9420(6) -0.0816(3) 0.2211(9) 0.0490(15) Uani 1 1 d . . . H14A H 0.9453 -0.1275 0.2573 0.074 Uiso 1 1 calc R . . H14B H 1.0092 -0.0585 0.2980 0.074 Uiso 1 1 calc R . . H14C H 0.9482 -0.0776 0.0846 0.074 Uiso 1 1 calc R . . C15 C 0.8039(6) -0.0637(3) 0.4637(8) 0.0470(15) Uani 1 1 d . . . H15A H 0.8112 -0.1099 0.4946 0.071 Uiso 1 1 calc R . . H15B H 0.7230 -0.0486 0.4776 0.071 Uiso 1 1 calc R . . H15C H 0.8642 -0.0394 0.5515 0.071 Uiso 1 1 calc R . . O1 O 0.2083(3) 0.25995(15) 0.1705(4) 0.0281(7) Uani 1 1 d . . . O2 O 0.8942(3) 0.04759(16) 0.1493(6) 0.0409(9) Uani 1 1 d . . . Te Te 0.69942(2) 0.138707(13) 0.06643(4) 0.02087(10) Uani 1 1 d . . . I1 I 0.58345(3) 0.063701(14) -0.26899(4) 0.02900(11) Uani 1 1 d . . . I2 I 0.81672(3) 0.197319(15) 0.41560(4) 0.02840(10) Uani 1 1 d . . . 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 C1 0.021(2) 0.024(2) 0.0171(19) -0.0020(16) 0.0025(15) 0.0028(17) C2 0.027(2) 0.024(2) 0.020(2) 0.0018(16) 0.0038(16) -0.0007(17) C3 0.029(2) 0.0150(19) 0.022(2) 0.0017(15) 0.0015(16) 0.0025(16) C4 0.022(2) 0.026(2) 0.0169(19) 0.0003(16) -0.0004(15) 0.0044(17) C5 0.025(2) 0.022(2) 0.026(2) -0.0039(17) 0.0040(17) -0.0026(17) C6 0.026(2) 0.019(2) 0.028(2) -0.0002(17) 0.0037(17) 0.0002(17) C7 0.027(3) 0.038(3) 0.038(3) 0.003(2) 0.006(2) 0.003(2) C11 0.030(2) 0.017(2) 0.025(2) 0.0030(16) 0.0087(17) 0.0016(17) C12 0.035(3) 0.022(2) 0.025(2) 0.0018(17) 0.0068(18) 0.0037(18) C13 0.039(3) 0.016(2) 0.035(3) 0.0018(18) 0.007(2) 0.0021(18) C14 0.055(4) 0.027(3) 0.069(4) 0.004(3) 0.022(3) 0.016(3) C15 0.070(4) 0.034(3) 0.039(3) 0.012(2) 0.014(3) 0.010(3) O1 0.0252(17) 0.0270(17) 0.0319(17) 0.0005(13) 0.0037(13) 0.0063(13) O2 0.038(2) 0.0263(18) 0.064(2) 0.0097(17) 0.0255(18) 0.0039(15) Te 0.02431(18) 0.01489(15) 0.02469(17) 0.00090(10) 0.00779(12) 0.00071(10) I1 0.0404(2) 0.02175(17) 0.02651(17) -0.00433(11) 0.01050(13) -0.00270(12) I2 0.02415(18) 0.02759(18) 0.03240(18) -0.00503(11) 0.00126(12) -0.00018(11) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; 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 C1 C6 1.378(6) . ? C1 C2 1.392(6) . ? C1 Te 2.103(4) . ? C2 C3 1.366(6) . ? C2 H2 0.9500 . ? C3 C4 1.382(6) . ? C3 H3 0.9500 . ? C4 O1 1.354(5) . ? C4 C5 1.387(6) . ? C5 C6 1.389(6) . ? C5 H5 0.9500 . ? C6 H6 0.9500 . ? C7 O1 1.421(6) . ? C7 H7A 0.9800 . ? C7 H7B 0.9800 . ? C7 H7C 0.9800 . ? C11 C12 1.501(6) . ? C11 Te 2.129(4) . ? C11 H11A 0.9900 . ? C11 H11B 0.9900 . ? C12 O2 1.210(6) . ? C12 C13 1.499(6) . ? C13 C14 1.505(7) . ? C13 C15 1.527(7) . ? C13 H13 1.0000 . ? C14 H14A 0.9800 . ? C14 H14B 0.9800 . ? C14 H14C 0.9800 . ? C15 H15A 0.9800 . ? C15 H15B 0.9800 . ? C15 H15C 0.9800 . ? Te I1 2.9513(4) . ? Te I2 2.8690(4) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C6 C1 C2 120.2(4) . . ? C6 C1 Te 122.1(3) . . ? C2 C1 Te 117.6(3) . . ? C3 C2 C1 119.7(4) . . ? C3 C2 H2 120.2 . . ? C1 C2 H2 120.2 . . ? C2 C3 C4 120.5(4) . . ? C2 C3 H3 119.7 . . ? C4 C3 H3 119.7 . . ? O1 C4 C3 116.0(4) . . ? O1 C4 C5 123.8(4) . . ? C3 C4 C5 120.2(4) . . ? C4 C5 C6 119.2(4) . . ? C4 C5 H5 120.4 . . ? C6 C5 H5 120.4 . . ? C1 C6 C5 120.1(4) . . ? C1 C6 H6 120.0 . . ? C5 C6 H6 120.0 . . ? O1 C7 H7A 109.5 . . ? O1 C7 H7B 109.5 . . ? H7A C7 H7B 109.5 . . ? O1 C7 H7C 109.5 . . ? H7A C7 H7C 109.5 . . ? H7B C7 H7C 109.5 . . ? C12 C11 Te 105.4(3) . . ? C12 C11 H11A 110.7 . . ? Te C11 H11A 110.7 . . ? C12 C11 H11B 110.7 . . ? Te C11 H11B 110.7 . . ? H11A C11 H11B 108.8 . . ? O2 C12 C13 123.1(4) . . ? O2 C12 C11 119.7(4) . . ? C13 C12 C11 117.2(4) . . ? C12 C13 C14 112.1(4) . . ? C12 C13 C15 111.0(4) . . ? C14 C13 C15 112.0(5) . . ? C12 C13 H13 107.1 . . ? C14 C13 H13 107.1 . . ? C15 C13 H13 107.1 . . ? C13 C14 H14A 109.5 . . ? C13 C14 H14B 109.5 . . ? H14A C14 H14B 109.5 . . ? C13 C14 H14C 109.5 . . ? H14A C14 H14C 109.5 . . ? H14B C14 H14C 109.5 . . ? C13 C15 H15A 109.5 . . ? C13 C15 H15B 109.5 . . ? H15A C15 H15B 109.5 . . ? C13 C15 H15C 109.5 . . ? H15A C15 H15C 109.5 . . ? H15B C15 H15C 109.5 . . ? C4 O1 C7 118.2(4) . . ? C1 Te C11 98.35(16) . . ? C1 Te I2 90.54(11) . . ? C11 Te I2 87.58(12) . . ? C1 Te I1 91.56(11) . . ? C11 Te I1 85.78(12) . . ? I1 Te I2 173.261(13) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C6 C1 C2 C3 0.6(6) . . . . ? Te C1 C2 C3 176.6(3) . . . . ? C1 C2 C3 C4 -0.5(6) . . . . ? C2 C3 C4 O1 -179.8(4) . . . . ? C2 C3 C4 C5 0.8(6) . . . . ? O1 C4 C5 C6 179.5(4) . . . . ? C3 C4 C5 C6 -1.2(6) . . . . ? C2 C1 C6 C5 -1.0(6) . . . . ? Te C1 C6 C5 -176.8(3) . . . . ? C4 C5 C6 C1 1.3(6) . . . . ? Te C11 C12 O2 15.0(5) . . . . ? Te C11 C12 C13 -164.9(3) . . . . ? O2 C12 C13 C14 -3.6(7) . . . . ? C11 C12 C13 C14 176.3(4) . . . . ? O2 C12 C13 C15 122.5(5) . . . . ? C11 C12 C13 C15 -57.6(6) . . . . ? C3 C4 O1 C7 -179.7(4) . . . . ? C5 C4 O1 C7 -0.3(6) . . . . ? C6 C1 Te C11 -30.8(4) . . . . ? C2 C1 Te C11 153.3(3) . . . . ? C6 C1 Te I2 -118.4(3) . . . . ? C2 C1 Te I2 65.7(3) . . . . ? C6 C1 Te I1 55.2(3) . . . . ? C2 C1 Te I1 -120.8(3) . . . . ? C12 C11 Te C1 -179.6(3) . . . . ? C12 C11 Te I2 -89.4(3) . . . . ? C12 C11 Te I1 89.5(3) . . . . ? _diffrn_measured_fraction_theta_max 0.984 _diffrn_reflns_theta_full 27.53 _diffrn_measured_fraction_theta_full 0.984 _refine_diff_density_max 2.557 _refine_diff_density_min -1.125 _refine_diff_density_rms 0.197