# Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 2000 # CCDC Number: 186/2172 data_(2_6-MeOPh)2TeCl2 #------------------------------------------------------------------------------ _audit_creation_date 'Tue Jul 27 04:20:04 1999' _audit_creation_method 'from TEXRAY.INF file' _audit_update_record ? #------------------------------------------------------------------------------ _computing_data_collection 'MSC/AFC Diffractometer Control' _computing_cell_refinement 'MSC/AFC Diffractometer Control' _computing_data_reduction 'teXsan' _computing_structure_solution 'DIRDIF92 (PATTY)' _computing_structure_refinement 'teXsan' _computing_publication_material 'teXsan' _computing_molecular_graphics ? #------------------------------------------------------------------------------ _chemical_compound_source ? _chemical_name_common 'bis(2,6-dimethoxyphenyl)tellurinyl dichloride' _chemical_formula_weight 472.82 _chemical_formula_analytical ? _chemical_formula_sum 'C16 H18 Cl2 O4 Te ' _chemical_formula_moiety 'C16 H18 Cl2 O4 Te ' _chemical_formula_structural ? _chemical_melting_point 'was not observed below 503 K' #------------------------------------------------------------------------------ _cell_length_a 15.9359(5) _cell_length_b 7.7324(2) _cell_length_c 16.5329(8) _cell_angle_alpha 90 _cell_angle_beta 121.834(2) _cell_angle_gamma 90 _cell_volume 1730.7900 _cell_formula_units_Z 4 _cell_measurement_temperature 173.2 _cell_measurement_reflns_used 0 _cell_measurement_theta_min 0.0 _cell_measurement_theta_max 0.0 #------------------------------------------------------------------------------ _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c ' _symmetry_Int_Tables_number 15 _symmetry_space_group_name_Hall ? loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,y,1/2-z -x,-y,-z x,-y,1/2+z 1/2+x,1/2+y,z 1/2-x,1/2+y,1/2-z 1/2-x,1/2-y,-z 1/2+x,1/2-y,1/2+z #------------------------------------------------------------------------------ _exptl_crystal_description 'prismatic' _exptl_crystal_colour 'colorless' _exptl_crystal_size_max 0.300 _exptl_crystal_size_mid 0.200 _exptl_crystal_size_min 0.200 _exptl_crystal_density_diffrn 1.814 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 928.00 _exptl_absorpt_coefficient_mu 2.043 _exptl_absorpt_correction_type none _exptl_special_details ; ? ; #------------------------------------------------------------------------------ _diffrn_special_details ; ? ; _diffrn_ambient_temperature 173.2 _diffrn_radiation_wavelength 0.7107 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_source 'Rigaku rotating anode' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector 'Imaging Plate' _diffrn_measurement_device_type 'Rigaku RAXIS-IV' _diffrn_detector_area_resol_mean 0.010000 _diffrn_reflns_theta_full ? _diffrn_reflns_number 1967 _reflns_number_total 1967 _reflns_number_gt 1772 _reflns_observed_expression >2.0sigma(I) _diffrn_reflns_av_R_equivalents 0.000 _diffrn_reflns_av_sigmaI/netI 0.005 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 20 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_theta_min 0.00 _diffrn_reflns_theta_max 0.00 _diffrn_reflns_reduction_process 'Lp corrections applied' loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_imag _atom_type_scat_source 'C' 'C' 0.003 0.002 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'H' 'H' 0.000 0.000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; 'O' 'O' 0.011 0.006 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'Te' 'Te' -0.531 1.675 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'Cl' 'Cl' 0.148 0.159 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; #------------------------------------------------------------------------------ loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_calc_flags _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Te(1) Te 0.0000 0.11321(3) 0.2500 0.0151(1) Uani 1.00 d S . . Cl(1) Cl 0.17612(8) 0.10632(8) 0.38737(8) 0.0263(3) Uani 1.00 d . . . O(1) O -0.1183(2) 0.2019(3) 0.3286(2) 0.0268(6) Uani 1.00 d . . . O(2) O 0.0715(2) -0.2720(3) 0.3449(2) 0.0256(5) Uani 1.00 d . . . C(1) C -0.0342(2) -0.0472(4) 0.3312(2) 0.0175(6) Uani 1.00 d . . . C(2) C -0.0953(2) 0.0323(4) 0.3575(2) 0.0206(7) Uani 1.00 d . . . C(3) C -0.1255(2) -0.0575(5) 0.4106(2) 0.0281(8) Uani 1.00 d . . . C(4) C -0.0917(2) -0.2243(5) 0.4394(2) 0.0289(8) Uani 1.00 d . . . C(5) C -0.0271(2) -0.3029(4) 0.4180(2) 0.0249(7) Uani 1.00 d . . . C(6) C 0.0043(2) -0.2110(4) 0.3650(2) 0.0191(6) Uani 1.00 d . . . C(7) C -0.1954(2) 0.2819(5) 0.3353(2) 0.0335(8) Uani 1.00 d . . . C(8) C 0.1065(3) -0.4436(4) 0.3720(2) 0.0304(8) Uani 1.00 d . . . H(1) H -0.1686 -0.0052 0.4268 0.0337 Uiso 1.00 calc . . . H(2) H -0.1131 -0.2870 0.4747 0.0347 Uiso 1.00 calc . . . H(3) H -0.0044 -0.4174 0.4389 0.0299 Uiso 1.00 calc . . . H(4) H -0.2068 0.3954 0.3095 0.0402 Uiso 1.00 calc . . . H(5) H -0.1764 0.2879 0.4002 0.0402 Uiso 1.00 calc . . . H(6) H -0.2542 0.2156 0.3006 0.0402 Uiso 1.00 calc . . . H(7) H 0.0522 -0.5192 0.3530 0.0365 Uiso 1.00 calc . . . H(8) H 0.1499 -0.4490 0.4392 0.0365 Uiso 1.00 calc . . . H(9) H 0.1409 -0.4776 0.3420 0.0365 Uiso 1.00 calc . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Te(1) 0.0176(3) 0.0148(3) 0.0147(3) 0.0000 0.0098(2) 0.0000 Cl(1) 0.0189(5) 0.0355(6) 0.0208(5) -0.0018(2) 0.0080(4) -0.0018(2) O(1) 0.032(1) 0.028(1) 0.029(1) 0.0081(9) 0.0211(10) 0.0027(9) O(2) 0.030(1) 0.024(1) 0.031(1) 0.0096(8) 0.0221(9) 0.0072(8) C(1) 0.021(1) 0.021(1) 0.016(1) -0.001(1) 0.014(1) 0.0045(10) C(2) 0.020(1) 0.025(1) 0.019(1) -0.001(1) 0.011(1) -0.001(1) C(3) 0.025(2) 0.042(2) 0.020(1) -0.003(1) 0.014(1) -0.001(1) C(4) 0.026(1) 0.039(2) 0.022(1) -0.005(1) 0.014(1) 0.006(1) C(5) 0.034(2) 0.021(1) 0.020(1) -0.004(1) 0.015(1) 0.005(1) C(6) 0.022(1) 0.019(1) 0.018(1) -0.0008(10) 0.012(1) 0.0020(9) C(7) 0.029(2) 0.041(2) 0.033(2) 0.010(1) 0.018(1) 0.002(1) C(8) 0.031(2) 0.020(2) 0.037(2) 0.007(1) 0.017(1) 0.005(1) #------------------------------------------------------------------------------ _refine_special_details ; Refinement based on F against all reflections. The weighted R-factor (wR) and goodness of fit (S) are based on F, conventional R-factors (R) are calculated on F, with F set to zero for negative F. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. thus the refinement was done using all reflections. ; _refine_ls_structure_factor_coef F _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo) + 0.00250|Fo|^2^]' _refine_ls_hydrogen_treatment noref _refine_ls_extinction_method 'Zachariasen(1967) type 2 Gaussian isotropic' _refine_ls_extinction_coef 0.018(1) _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? _refine_ls_number_reflns 1772 _refine_ls_number_parameters 106 _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_R_factor_all 0.0397 _refine_ls_R_factor_gt 0.0397 _refine_ls_wR_factor_all ? _refine_ls_wR_factor_ref 0.0617 _refine_ls_wR_factor_gt 0.0617 _refine_ls_goodness_of_fit_all ? _refine_ls_goodness_of_fit_ref 1.224 _refine_ls_shift/su_max 0.0001 _refine_ls_shift/su_mean 0.0000 _refine_diff_density_min -1.61 _refine_diff_density_max 1.40 #------------------------------------------------------------------------------ _geom_special_details ; ? ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag Te(1) Cl(1) 2.513(1) 1_555 1_555 yes Te(1) Cl(1) 2.513(1) 1_555 2_555 yes Te(1) C(1) 2.100(2) 1_555 1_555 yes Te(1) C(1) 2.100(2) 1_555 2_555 yes O(1) C(2) 1.378(5) 1_555 1_555 yes O(1) C(7) 1.432(4) 1_555 1_555 yes O(2) C(6) 1.362(4) 1_555 1_555 yes O(2) C(8) 1.417(3) 1_555 1_555 yes C(1) C(2) 1.401(4) 1_555 1_555 yes C(1) C(6) 1.390(4) 1_555 1_555 yes C(2) C(3) 1.388(4) 1_555 1_555 yes C(3) C(4) 1.382(5) 1_555 1_555 yes C(4) C(5) 1.391(5) 1_555 1_555 yes C(5) C(6) 1.409(4) 1_555 1_555 yes #------------------------------------------------------------------------------ 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_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag Cl(1) Te(1) Cl(1) 177.57(3) 1_555 1_555 2_555 yes Cl(1) Te(1) C(1) 87.27(8) 1_555 1_555 1_555 yes Cl(1) Te(1) C(1) 91.29(8) 1_555 1_555 2_555 yes Cl(1) Te(1) C(1) 91.29(8) 2_555 1_555 1_555 yes Cl(1) Te(1) C(1) 87.27(8) 2_555 1_555 2_555 yes C(1) Te(1) C(1) 107.6(2) 1_555 1_555 2_555 yes C(2) O(1) C(7) 117.8(2) 1_555 1_555 1_555 yes C(6) O(2) C(8) 118.4(2) 1_555 1_555 1_555 yes Te(1) C(1) C(2) 113.4(2) 1_555 1_555 1_555 yes Te(1) C(1) C(6) 125.9(2) 1_555 1_555 1_555 yes C(2) C(1) C(6) 120.5(2) 1_555 1_555 1_555 yes O(1) C(2) C(1) 114.2(2) 1_555 1_555 1_555 yes O(1) C(2) C(3) 125.4(3) 1_555 1_555 1_555 yes C(1) C(2) C(3) 120.4(3) 1_555 1_555 1_555 yes C(2) C(3) C(4) 118.9(3) 1_555 1_555 1_555 yes C(2) C(3) H(1) 120.6(4) 1_555 1_555 1_555 no C(4) C(3) H(1) 120.6(3) 1_555 1_555 1_555 no C(3) C(4) C(5) 121.7(2) 1_555 1_555 1_555 yes C(3) C(4) H(2) 119.1(3) 1_555 1_555 1_555 no C(5) C(4) H(2) 119.1(3) 1_555 1_555 1_555 no C(4) C(5) C(6) 119.4(3) 1_555 1_555 1_555 yes C(4) C(5) H(3) 120.3(3) 1_555 1_555 1_555 no C(6) C(5) H(3) 120.3(3) 1_555 1_555 1_555 no O(2) C(6) C(1) 117.0(2) 1_555 1_555 1_555 yes O(2) C(6) C(5) 124.1(3) 1_555 1_555 1_555 yes C(1) C(6) C(5) 118.9(2) 1_555 1_555 1_555 yes O(1) C(7) H(4) 109.5(3) 1_555 1_555 1_555 no O(1) C(7) H(5) 109.5(3) 1_555 1_555 1_555 no O(1) C(7) H(6) 109.5(3) 1_555 1_555 1_555 no H(4) C(7) H(5) 109.5(4) 1_555 1_555 1_555 no H(4) C(7) H(6) 109.5(3) 1_555 1_555 1_555 no H(5) C(7) H(6) 109.5(3) 1_555 1_555 1_555 no O(2) C(8) H(7) 109.5(3) 1_555 1_555 1_555 no O(2) C(8) H(8) 109.5(3) 1_555 1_555 1_555 no O(2) C(8) H(9) 109.5(3) 1_555 1_555 1_555 no H(7) C(8) H(8) 109.5(3) 1_555 1_555 1_555 no H(7) C(8) H(9) 109.5(3) 1_555 1_555 1_555 no H(8) C(8) H(9) 109.5(3) 1_555 1_555 1_555 no #------------------------------------------------------------------------------ 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 Te(1) C(1) C(2) O(1) -2.4(3) 1_555 1_555 1_555 1_555 yes Te(1) C(1) C(2) C(3) 179.3(2) 1_555 1_555 1_555 1_555 yes Te(1) C(1) C(6) O(2) 1.1(4) 1_555 1_555 1_555 1_555 yes Te(1) C(1) C(6) C(5) -179.4(2) 1_555 1_555 1_555 1_555 yes Te(1) C(1) C(2) O(1) -2.4(3) 1_555 2_555 2_555 2_555 yes Te(1) C(1) C(2) C(3) 179.3(2) 1_555 2_555 2_555 2_555 yes Te(1) C(1) C(6) O(2) 1.1(4) 1_555 2_555 2_555 2_555 yes Te(1) C(1) C(6) C(5) -179.4(2) 1_555 2_555 2_555 2_555 yes Cl(1) Te(1) C(1) C(2) 114.2(2) 1_555 1_555 1_555 1_555 yes Cl(1) Te(1) C(1) C(6) -60.3(3) 1_555 1_555 1_555 1_555 yes Cl(1) Te(1) C(1) C(2) -67.8(2) 1_555 1_555 2_555 2_555 yes Cl(1) Te(1) C(1) C(6) 117.7(3) 1_555 1_555 2_555 2_555 yes O(1) C(2) C(1) C(6) 172.4(3) 1_555 1_555 1_555 1_555 yes O(1) C(2) C(3) C(4) -176.1(3) 1_555 1_555 1_555 1_555 yes O(2) C(6) C(1) C(2) -173.1(2) 1_555 1_555 1_555 1_555 yes O(2) C(6) C(5) C(4) 176.1(3) 1_555 1_555 1_555 1_555 yes C(1) Te(1) C(1) C(2) -155.3(2) 1_555 1_555 2_555 2_555 yes C(1) Te(1) C(1) C(6) 30.2(2) 1_555 1_555 2_555 2_555 yes C(1) C(2) O(1) C(7) 167.7(2) 1_555 1_555 1_555 1_555 yes C(1) C(2) C(3) C(4) 2.0(4) 1_555 1_555 1_555 1_555 yes C(1) C(6) O(2) C(8) -175.3(3) 1_555 1_555 1_555 1_555 yes C(1) C(6) C(5) C(4) -3.3(4) 1_555 1_555 1_555 1_555 yes C(2) C(1) C(6) C(5) 6.4(4) 1_555 1_555 1_555 1_555 yes C(2) C(3) C(4) C(5) 1.1(5) 1_555 1_555 1_555 1_555 yes C(3) C(2) O(1) C(7) -14.1(4) 1_555 1_555 1_555 1_555 yes C(3) C(2) C(1) C(6) -5.9(4) 1_555 1_555 1_555 1_555 yes C(3) C(4) C(5) C(6) -0.4(5) 1_555 1_555 1_555 1_555 yes C(5) C(6) O(2) C(8) 5.2(4) 1_555 1_555 1_555 1_555 yes #------------------------------------------------------------------------------ loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag Te(1) Cl(1) 2.513(1) 1_555 1_555 ? Te(1) Cl(1) 2.513(1) 1_555 2_555 ? Cl(1) C(4) 3.576(3) 1_555 5_555 ? O(1) C(4) 3.521(4) 1_555 3_556 ? C(2) C(4) 3.436(4) 1_555 3_556 ? C(2) C(3) 3.590(4) 1_555 3_556 ? #------------------------------------------------------------------------------ _publ_contact_author_name ' Masanori Wada' _publ_contact_author_address ;Department of Materials Science, Faculty of Engineering Tottori University, Koyama, Tottori, 680-8552 JAPAN ; _publ_contact_author_email ' wada@chem.tottori-u.ac.jp ' _publ_contact_author_fax ' +81-857-31-5248 ' _publ_contact_author_phone ' +81-857-31-5248 ' _publ_requested_journal ' J. Chem. Soc., Dalton Trans. ' _publ_requested_category ' CHOOSE FI FM FO CI CM CO or AD' _publ_requested_coeditor_name ? _publ_section_title ; ENTER SECTION TITLE ; _publ_section_title_footnote ; ENTER FOOTNOTE TO TITLE OF PAPER ; loop_ _publ_author_name _publ_author_address ' Masahiro Asahara' ;Department of Materials Science, Faculty of Engineering Tottori University, Koyama, Tottori, 680-8552 JAPAN ; _publ_section_synopsis ; ENTER SYNOPSIS ; _publ_section_abstract ; ENTER ABSTRACT ; _publ_section_comment ; ENTER TEXT ; _publ_section_acknowledgements ; ENTER ACKNOWLEDGEMENTS ; _publ_section_experimental ; ENTER EXPERIMENTAL SECTION ; _publ_section_references ; ENTER OTHER REFERENCES Molecular Structure Corporation, Rigaku Corporation. (1998). teXsan. Single Crystal Structure Analysis Software. Version 1.9. MSC, 3200 Research Forest Drive, The Woodlands, TX 77381, USA. Rigaku, 3-9-12 Akishima, Tokyo, Japan. Zachariasen, W. H. (1967). Acta Cryst. 23, 558-564. ; data_(2_6-MeOPh)2Te(SCN)2 #------------------------------------------------------------------------------ _audit_creation_date 'Sun Apr 16 14:01:36 2000' _audit_creation_method 'from TEXRAY.INF file' _audit_update_record ? #------------------------------------------------------------------------------ _computing_data_collection 'MSC/AFC Diffractometer Control' _computing_cell_refinement 'MSC/AFC Diffractometer Control' _computing_data_reduction 'teXsan' _computing_structure_solution 'direct methods (SIR92)' _computing_structure_refinement 'teXsan' _computing_publication_material 'teXsan' _computing_molecular_graphics ? #------------------------------------------------------------------------------ _chemical_compound_source ? _chemical_name_common 'bis(2,6-dimethoxyphenyl)tellurinyl dithiocyanide' _chemical_formula_weight 579.11 _chemical_formula_analytical ? _chemical_formula_sum 'C19 H21 N3 O6 S2 Te ' _chemical_formula_moiety '?' _chemical_formula_structural ? _chemical_melting_point '438 K (decomp.)' #------------------------------------------------------------------------------ _cell_length_a 12.0190(4) _cell_length_b 14.6025(4) _cell_length_c 13.3830(4) _cell_angle_alpha 90 _cell_angle_beta 95.673(2) _cell_angle_gamma 90 _cell_volume 2337.3(1) _cell_formula_units_Z 4 _cell_measurement_temperature 173.2 _cell_measurement_reflns_used 0 _cell_measurement_theta_min 0.0 _cell_measurement_theta_max 0.0 #------------------------------------------------------------------------------ _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/n ' _symmetry_Int_Tables_number 14 _symmetry_space_group_name_Hall ? loop_ _symmetry_equiv_pos_as_xyz x,y,z 1/2-x,1/2+y,1/2-z -x,-y,-z 1/2+x,1/2-y,1/2+z #------------------------------------------------------------------------------ _exptl_crystal_description 'prismatic' _exptl_crystal_colour 'paleyellowprismatic' _exptl_crystal_size_max 0.400 _exptl_crystal_size_mid 0.300 _exptl_crystal_size_min 0.200 _exptl_crystal_density_diffrn 1.646 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1152.00 _exptl_absorpt_coefficient_mu 1.491 _exptl_absorpt_correction_type none _exptl_special_details ; ? ; #------------------------------------------------------------------------------ _diffrn_special_details ; ? ; _diffrn_ambient_temperature 173.2 _diffrn_radiation_wavelength 0.7107 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_source 'Rigaku rotating anode' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector 'Imaging Plate' _diffrn_measurement_device_type 'Rigaku RAXIS-IV' _diffrn_detector_area_resol_mean 0.010000 _diffrn_reflns_theta_full ? _diffrn_reflns_number 5064 _reflns_number_total 5064 _reflns_number_gt 4656 _reflns_observed_expression >2.0sigma(I) _diffrn_reflns_av_R_equivalents 0.000 _diffrn_reflns_av_sigmaI/netI 0.015 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_theta_min 0.00 _diffrn_reflns_theta_max 0.00 _diffrn_reflns_reduction_process 'Lp corrections applied' loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_imag _atom_type_scat_source 'C' 'C' 0.003 0.002 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'H' 'H' 0.000 0.000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; 'N' 'N' 0.006 0.003 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'O' 'O' 0.011 0.006 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'S' 'S' 0.125 0.123 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'Te' 'Te' -0.531 1.675 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; #------------------------------------------------------------------------------ loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_calc_flags _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Te(1) Te 0.85520(1) 0.20623(1) 0.82305(1) 0.02144(8) Uani 1.00 d . . . S(1) S 1.07445(7) 0.21658(5) 0.78690(7) 0.0326(2) Uani 1.00 d . . . S(2) S 0.63533(7) 0.18712(6) 0.85602(6) 0.0329(2) Uani 1.00 d . . . O(1) O 0.8012(2) 0.1176(1) 1.0190(1) 0.0337(5) Uani 1.00 d . . . O(2) O 0.9776(2) 0.0383(1) 0.7071(2) 0.0322(5) Uani 1.00 d . . . O(3) O 0.7395(2) 0.0638(1) 0.6868(1) 0.0323(5) Uani 1.00 d . . . O(4) O 0.9140(2) 0.3494(1) 0.6684(1) 0.0325(5) Uani 1.00 d . . . O(5) O 0.3836(3) 0.2377(2) 0.7233(3) 0.072(1) Uani 1.00 d . . . O(6) O 0.3558(4) 0.1031(2) 0.7803(3) 0.081(1) Uani 1.00 d . . . N(1) N 1.0735(3) 0.3965(2) 0.8642(3) 0.0621(10) Uani 1.00 d . . . N(2) N 0.6285(3) 0.3207(2) 1.0090(3) 0.0508(9) Uani 1.00 d . . . N(3) N 0.3735(3) 0.1559(2) 0.7111(2) 0.0479(8) Uani 1.00 d . . . C(1) C 0.8805(2) 0.0701(2) 0.8630(2) 0.0250(6) Uani 1.00 d . . . C(2) C 0.8451(2) 0.0472(2) 0.9624(2) 0.0272(6) Uani 1.00 d . . . C(3) C 0.8573(2) -0.0422(2) 0.9959(2) 0.0334(7) Uani 1.00 d . . . C(4) C 0.9060(3) -0.1057(2) 0.9289(3) 0.0379(8) Uani 1.00 d . . . C(5) C 0.9467(2) -0.0841(2) 0.8314(2) 0.0328(7) Uani 1.00 d . . . C(6) C 0.9358(2) 0.0060(2) 0.7980(2) 0.0270(6) Uani 1.00 d . . . C(7) C 0.7513(3) 0.0991(2) 1.1181(2) 0.0408(8) Uani 1.00 d . . . C(8) C 1.0419(3) -0.0226(2) 0.6407(2) 0.0386(7) Uani 1.00 d . . . C(9) C 0.8332(3) 0.2045(1) 0.6698(2) 0.0252(7) Uani 1.00 d . . . C(10) C 0.7784(2) 0.1333(2) 0.6250(2) 0.0267(6) Uani 1.00 d . . . C(11) C 0.7642(2) 0.1379(2) 0.5231(2) 0.0312(6) Uani 1.00 d . . . C(12) C 0.8042(3) 0.2149(2) 0.4693(2) 0.0358(8) Uani 1.00 d . . . C(13) C 0.8553(3) 0.2869(2) 0.5132(2) 0.0304(7) Uani 1.00 d . . . C(14) C 0.8685(2) 0.2816(2) 0.6153(2) 0.0267(6) Uani 1.00 d . . . C(15) C 0.7050(4) -0.0182(2) 0.6404(3) 0.0481(9) Uani 1.00 d . . . C(16) C 0.9447(3) 0.4330(2) 0.6180(3) 0.0407(8) Uani 1.00 d . . . C(17) C 1.0747(3) 0.3232(2) 0.8332(2) 0.0394(8) Uani 1.00 d . . . C(18) C 0.6296(2) 0.2646(2) 0.9482(3) 0.0348(7) Uani 1.00 d . . . C(19) C 0.3795(7) 0.1232(3) 0.6069(4) 0.099(2) Uani 1.00 d . . . H(1) H 0.8353 -0.0609 1.0590 0.0400 Uiso 1.00 calc . . . H(2) H 0.9122 -0.1677 0.9502 0.0454 Uiso 1.00 calc . . . H(3) H 0.9791 -0.1298 0.7929 0.0394 Uiso 1.00 calc . . . H(4) H 0.7111 0.1514 1.1364 0.0489 Uiso 1.00 calc . . . H(5) H 0.8098 0.0861 1.1692 0.0489 Uiso 1.00 calc . . . H(6) H 0.7022 0.0481 1.1101 0.0489 Uiso 1.00 calc . . . H(7) H 1.1100 -0.0416 0.6769 0.0464 Uiso 1.00 calc . . . H(8) H 0.9981 -0.0749 0.6209 0.0464 Uiso 1.00 calc . . . H(9) H 1.0579 0.0106 0.5827 0.0464 Uiso 1.00 calc . . . H(10) H 0.7270 0.0892 0.4864 0.0374 Uiso 1.00 calc . . . H(11) H 0.7933 0.2138 0.3980 0.0429 Uiso 1.00 calc . . . H(12) H 0.8804 0.3376 0.4769 0.0365 Uiso 1.00 calc . . . H(13) H 0.7007 -0.0643 0.6899 0.0577 Uiso 1.00 calc . . . H(14) H 0.7573 -0.0360 0.5953 0.0577 Uiso 1.00 calc . . . H(15) H 0.6335 -0.0100 0.6044 0.0577 Uiso 1.00 calc . . . H(16) H 0.9915 0.4180 0.5672 0.0489 Uiso 1.00 calc . . . H(17) H 0.8790 0.4624 0.5885 0.0489 Uiso 1.00 calc . . . H(18) H 0.9834 0.4729 0.6655 0.0489 Uiso 1.00 calc . . . H(19) H 0.4099 0.0632 0.6083 0.1184 Uiso 1.00 calc . . . H(20) H 0.3065 0.1224 0.5724 0.1184 Uiso 1.00 calc . . . H(21) H 0.4258 0.1632 0.5732 0.1184 Uiso 1.00 calc . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Te(1) 0.0262(2) 0.0169(2) 0.0200(2) 0.00000(5) -0.00420(9) -0.00007(4) S(1) 0.0275(4) 0.0288(4) 0.0402(4) -0.0005(3) -0.0033(3) 0.0030(3) S(2) 0.0270(3) 0.0341(3) 0.0363(4) -0.0016(3) -0.0037(3) -0.0027(3) O(1) 0.044(1) 0.034(1) 0.0217(9) 0.0027(9) -0.0017(8) 0.0039(7) O(2) 0.042(1) 0.0254(9) 0.0295(10) 0.0047(8) 0.0019(8) 0.0011(7) O(3) 0.043(1) 0.0237(9) 0.0278(9) -0.0081(8) -0.0089(8) -0.0021(7) O(4) 0.044(1) 0.0199(9) 0.0303(10) -0.0062(8) -0.0115(8) 0.0038(7) O(5) 0.098(2) 0.046(2) 0.067(2) -0.017(2) -0.013(2) -0.007(1) O(6) 0.135(4) 0.051(2) 0.054(2) 0.005(2) 0.004(2) 0.016(1) N(1) 0.058(2) 0.041(2) 0.078(2) -0.005(1) -0.039(2) -0.004(1) N(2) 0.060(2) 0.041(2) 0.053(2) 0.003(1) 0.012(2) -0.013(1) N(3) 0.057(2) 0.040(1) 0.044(2) 0.004(1) -0.009(1) 0.004(1) C(1) 0.026(1) 0.018(1) 0.030(1) -0.0003(9) -0.0055(10) 0.0006(8) C(2) 0.022(1) 0.029(1) 0.029(1) -0.0014(9) -0.0050(10) 0.0033(9) C(3) 0.030(1) 0.034(1) 0.034(1) -0.005(1) -0.007(1) 0.013(1) C(4) 0.036(1) 0.023(1) 0.052(2) -0.001(1) -0.006(1) 0.013(1) C(5) 0.032(1) 0.022(1) 0.043(2) 0.002(1) -0.004(1) 0.002(1) C(6) 0.028(1) 0.023(1) 0.029(1) 0.0002(10) -0.0034(10) 0.0021(9) C(7) 0.039(2) 0.055(2) 0.028(1) -0.004(1) 0.002(1) 0.002(1) C(8) 0.045(2) 0.034(1) 0.036(1) 0.009(1) 0.003(1) -0.008(1) C(9) 0.031(1) 0.020(1) 0.023(1) 0.0032(8) -0.006(1) 0.0016(8) C(10) 0.029(1) 0.026(1) 0.024(1) 0.0016(9) -0.0032(10) -0.0007(9) C(11) 0.034(1) 0.032(1) 0.025(1) 0.002(1) -0.010(1) -0.0039(10) C(12) 0.036(2) 0.045(2) 0.024(1) 0.007(1) -0.010(1) 0.000(1) C(13) 0.030(1) 0.035(1) 0.025(1) 0.0047(10) -0.006(1) 0.0060(9) C(14) 0.028(1) 0.026(1) 0.025(1) 0.0053(9) -0.003(1) 0.0034(9) C(15) 0.066(2) 0.036(2) 0.041(2) -0.023(2) 0.000(2) -0.010(1) C(16) 0.048(2) 0.024(1) 0.047(2) -0.006(1) -0.009(1) 0.012(1) C(17) 0.038(1) 0.034(2) 0.041(2) -0.006(1) -0.019(1) 0.008(1) C(18) 0.031(1) 0.029(1) 0.044(2) 0.002(1) 0.004(1) 0.003(1) C(19) 0.189(7) 0.050(2) 0.050(2) 0.032(3) -0.030(3) -0.006(2) #------------------------------------------------------------------------------ _refine_special_details ; Refinement based on F against all reflections. The weighted R-factor (wR) and goodness of fit (S) are based on F, conventional R-factors (R) are calculated on F, with F set to zero for negative F. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. thus the refinement was done using all reflections. ; _refine_ls_structure_factor_coef F _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo) + 0.00360|Fo|^2^]' _refine_ls_hydrogen_treatment noref _refine_ls_extinction_method 'Zachariasen(1967) type 2 Gaussian isotropic' _refine_ls_extinction_coef 0.030(2) _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? _refine_ls_number_reflns 4656 _refine_ls_number_parameters 281 _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_R_factor_all 0.0405 _refine_ls_R_factor_gt 0.0405 _refine_ls_wR_factor_all ? _refine_ls_wR_factor_ref 0.0631 _refine_ls_wR_factor_gt 0.0631 _refine_ls_goodness_of_fit_all ? _refine_ls_goodness_of_fit_ref 0.998 _refine_ls_shift/su_max 0.0020 _refine_ls_shift/su_mean 0.0000 _refine_diff_density_min -1.33 _refine_diff_density_max 1.19 #------------------------------------------------------------------------------ _geom_special_details ; ? ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag Te(1) S(1) 2.7300(9) 1_555 1_555 yes Te(1) S(2) 2.7361(8) 1_555 1_555 yes Te(1) C(1) 2.073(2) 1_555 1_555 yes Te(1) C(9) 2.042(3) 1_555 1_555 yes S(1) C(17) 1.675(4) 1_555 1_555 yes S(2) C(18) 1.680(3) 1_555 1_555 yes O(1) C(2) 1.410(3) 1_555 1_555 yes O(1) C(7) 1.533(4) 1_555 1_555 yes O(2) C(6) 1.441(3) 1_555 1_555 yes O(2) C(8) 1.521(4) 1_555 1_555 yes O(3) C(10) 1.417(3) 1_555 1_555 yes O(3) C(15) 1.393(3) 1_555 1_555 yes O(4) C(14) 1.308(3) 1_555 1_555 yes O(4) C(16) 1.459(3) 1_555 1_555 yes O(5) N(3) 1.209(4) 1_555 1_555 yes O(6) N(3) 1.240(4) 1_555 1_555 yes N(1) C(17) 1.149(4) 1_555 1_555 yes N(2) C(18) 1.156(4) 1_555 1_555 yes N(3) C(19) 1.482(6) 1_555 1_555 yes C(1) C(2) 1.474(4) 1_555 1_555 yes C(1) C(6) 1.479(4) 1_555 1_555 yes C(2) C(3) 1.384(4) 1_555 1_555 yes C(3) C(4) 1.453(5) 1_555 1_555 yes C(4) C(5) 1.472(5) 1_555 1_555 yes C(5) C(6) 1.391(4) 1_555 1_555 yes C(9) C(10) 1.340(4) 1_555 1_555 yes C(9) C(14) 1.428(4) 1_555 1_555 yes C(10) C(11) 1.359(4) 1_555 1_555 yes C(11) C(12) 1.443(4) 1_555 1_555 yes C(12) C(13) 1.327(4) 1_555 1_555 yes C(13) C(14) 1.362(4) 1_555 1_555 yes #------------------------------------------------------------------------------ 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_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag S(1) Te(1) S(2) 177.17(2) 1_555 1_555 1_555 yes S(1) Te(1) C(1) 88.80(8) 1_555 1_555 1_555 yes S(1) Te(1) C(9) 81.61(9) 1_555 1_555 1_555 yes S(2) Te(1) C(1) 88.86(8) 1_555 1_555 1_555 yes S(2) Te(1) C(9) 97.44(9) 1_555 1_555 1_555 yes C(1) Te(1) C(9) 104.37(9) 1_555 1_555 1_555 yes Te(1) S(1) C(17) 87.2(1) 1_555 1_555 1_555 yes Te(1) S(2) C(18) 99.2(1) 1_555 1_555 1_555 yes C(2) O(1) C(7) 122.3(2) 1_555 1_555 1_555 yes C(6) O(2) C(8) 122.8(2) 1_555 1_555 1_555 yes C(10) O(3) C(15) 117.1(2) 1_555 1_555 1_555 yes C(14) O(4) C(16) 119.6(2) 1_555 1_555 1_555 yes O(5) N(3) O(6) 122.4(4) 1_555 1_555 1_555 yes O(5) N(3) C(19) 115.6(3) 1_555 1_555 1_555 yes O(6) N(3) C(19) 122.0(4) 1_555 1_555 1_555 yes Te(1) C(1) C(2) 113.7(2) 1_555 1_555 1_555 yes Te(1) C(1) C(6) 121.2(2) 1_555 1_555 1_555 yes C(2) C(1) C(6) 125.0(2) 1_555 1_555 1_555 yes O(1) C(2) C(1) 118.4(2) 1_555 1_555 1_555 yes O(1) C(2) C(3) 123.2(3) 1_555 1_555 1_555 yes C(1) C(2) C(3) 118.4(3) 1_555 1_555 1_555 yes C(2) C(3) C(4) 116.0(3) 1_555 1_555 1_555 yes C(2) C(3) H(1) 122.0(3) 1_555 1_555 1_555 no C(4) C(3) H(1) 122.0(3) 1_555 1_555 1_555 no C(3) C(4) C(5) 126.8(2) 1_555 1_555 1_555 yes C(3) C(4) H(2) 116.6(3) 1_555 1_555 1_555 no C(5) C(4) H(2) 116.6(3) 1_555 1_555 1_555 no C(4) C(5) C(6) 117.3(3) 1_555 1_555 1_555 yes C(4) C(5) H(3) 121.3(3) 1_555 1_555 1_555 no C(6) C(5) H(3) 121.3(3) 1_555 1_555 1_555 no O(2) C(6) C(1) 120.3(2) 1_555 1_555 1_555 yes O(2) C(6) C(5) 123.5(2) 1_555 1_555 1_555 yes C(1) C(6) C(5) 116.3(3) 1_555 1_555 1_555 yes O(1) C(7) H(4) 109.5(3) 1_555 1_555 1_555 no O(1) C(7) H(5) 109.5(3) 1_555 1_555 1_555 no O(1) C(7) H(6) 109.5(3) 1_555 1_555 1_555 no H(4) C(7) H(5) 109.5(3) 1_555 1_555 1_555 no H(4) C(7) H(6) 109.5(3) 1_555 1_555 1_555 no H(5) C(7) H(6) 109.5(3) 1_555 1_555 1_555 no O(2) C(8) H(7) 109.5(3) 1_555 1_555 1_555 no O(2) C(8) H(8) 109.5(3) 1_555 1_555 1_555 no O(2) C(8) H(9) 109.5(2) 1_555 1_555 1_555 no H(7) C(8) H(8) 109.5(3) 1_555 1_555 1_555 no H(7) C(8) H(9) 109.5(3) 1_555 1_555 1_555 no H(8) C(8) H(9) 109.5(3) 1_555 1_555 1_555 no Te(1) C(9) C(10) 117.9(2) 1_555 1_555 1_555 yes Te(1) C(9) C(14) 119.2(2) 1_555 1_555 1_555 yes C(10) C(9) C(14) 122.8(3) 1_555 1_555 1_555 yes O(3) C(10) C(9) 118.0(2) 1_555 1_555 1_555 yes O(3) C(10) C(11) 127.3(2) 1_555 1_555 1_555 yes C(9) C(10) C(11) 114.7(3) 1_555 1_555 1_555 yes C(10) C(11) C(12) 121.6(2) 1_555 1_555 1_555 yes C(10) C(11) H(10) 119.2(3) 1_555 1_555 1_555 no C(12) C(11) H(10) 119.2(3) 1_555 1_555 1_555 no C(11) C(12) C(13) 124.0(3) 1_555 1_555 1_555 yes C(11) C(12) H(11) 118.0(3) 1_555 1_555 1_555 no C(13) C(12) H(11) 118.0(3) 1_555 1_555 1_555 no C(12) C(13) C(14) 113.7(3) 1_555 1_555 1_555 yes C(12) C(13) H(12) 123.2(3) 1_555 1_555 1_555 no C(14) C(13) H(12) 123.2(3) 1_555 1_555 1_555 no O(4) C(14) C(9) 116.7(2) 1_555 1_555 1_555 yes O(4) C(14) C(13) 120.1(3) 1_555 1_555 1_555 yes C(9) C(14) C(13) 123.1(3) 1_555 1_555 1_555 yes O(3) C(15) H(13) 109.5(3) 1_555 1_555 1_555 no O(3) C(15) H(14) 109.5(3) 1_555 1_555 1_555 no O(3) C(15) H(15) 109.5(3) 1_555 1_555 1_555 no H(13) C(15) H(14) 109.5(4) 1_555 1_555 1_555 no H(13) C(15) H(15) 109.5(4) 1_555 1_555 1_555 no H(14) C(15) H(15) 109.5(3) 1_555 1_555 1_555 no O(4) C(16) H(16) 109.5(3) 1_555 1_555 1_555 no O(4) C(16) H(17) 109.5(3) 1_555 1_555 1_555 no O(4) C(16) H(18) 109.5(3) 1_555 1_555 1_555 no H(16) C(16) H(17) 109.5(3) 1_555 1_555 1_555 no H(16) C(16) H(18) 109.5(3) 1_555 1_555 1_555 no H(17) C(16) H(18) 109.5(3) 1_555 1_555 1_555 no S(1) C(17) N(1) 179.1(3) 1_555 1_555 1_555 yes S(2) C(18) N(2) 176.8(3) 1_555 1_555 1_555 yes N(3) C(19) H(19) 109.5(4) 1_555 1_555 1_555 no N(3) C(19) H(20) 109.5(6) 1_555 1_555 1_555 no N(3) C(19) H(21) 109.5(5) 1_555 1_555 1_555 no H(19) C(19) H(20) 109.5(6) 1_555 1_555 1_555 no H(19) C(19) H(21) 109.5(8) 1_555 1_555 1_555 no H(20) C(19) H(21) 109.5(5) 1_555 1_555 1_555 no #------------------------------------------------------------------------------ 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 Te(1) S(1) C(17) N(1) -46(23) 1_555 1_555 1_555 1_555 yes Te(1) S(2) C(18) N(2) 44(5) 1_555 1_555 1_555 1_555 yes Te(1) C(1) C(2) O(1) -1.1(3) 1_555 1_555 1_555 1_555 yes Te(1) C(1) C(2) C(3) 179.4(2) 1_555 1_555 1_555 1_555 yes Te(1) C(1) C(6) O(2) 2.6(3) 1_555 1_555 1_555 1_555 yes Te(1) C(1) C(6) C(5) -178.9(2) 1_555 1_555 1_555 1_555 yes Te(1) C(9) C(10) O(3) -0.1(3) 1_555 1_555 1_555 1_555 yes Te(1) C(9) C(10) C(11) 178.3(2) 1_555 1_555 1_555 1_555 yes Te(1) C(9) C(14) O(4) 0.3(4) 1_555 1_555 1_555 1_555 yes Te(1) C(9) C(14) C(13) -178.8(2) 1_555 1_555 1_555 1_555 yes S(1) Te(1) S(2) C(18) 153.0(4) 1_555 1_555 1_555 1_555 yes S(1) Te(1) C(1) C(2) 127.0(2) 1_555 1_555 1_555 1_555 yes S(1) Te(1) C(1) C(6) -49.4(2) 1_555 1_555 1_555 1_555 yes S(1) Te(1) C(9) C(10) 122.7(2) 1_555 1_555 1_555 1_555 yes S(1) Te(1) C(9) C(14) -62.2(2) 1_555 1_555 1_555 1_555 yes S(2) Te(1) S(1) C(17) -177.4(4) 1_555 1_555 1_555 1_555 yes S(2) Te(1) C(1) C(2) -54.6(2) 1_555 1_555 1_555 1_555 yes S(2) Te(1) C(1) C(6) 129.0(2) 1_555 1_555 1_555 1_555 yes S(2) Te(1) C(9) C(10) -54.6(2) 1_555 1_555 1_555 1_555 yes S(2) Te(1) C(9) C(14) 120.5(2) 1_555 1_555 1_555 1_555 yes O(1) C(2) C(1) C(6) 175.1(2) 1_555 1_555 1_555 1_555 yes O(1) C(2) C(3) C(4) -178.8(2) 1_555 1_555 1_555 1_555 yes O(2) C(6) C(1) C(2) -173.4(2) 1_555 1_555 1_555 1_555 yes O(2) C(6) C(5) C(4) 176.3(2) 1_555 1_555 1_555 1_555 yes O(3) C(10) C(9) C(14) -175.1(3) 1_555 1_555 1_555 1_555 yes O(3) C(10) C(11) C(12) 177.3(3) 1_555 1_555 1_555 1_555 yes O(4) C(14) C(9) C(10) 175.2(3) 1_555 1_555 1_555 1_555 yes O(4) C(14) C(13) C(12) -177.6(3) 1_555 1_555 1_555 1_555 yes C(1) Te(1) S(1) C(17) -143.2(1) 1_555 1_555 1_555 1_555 yes C(1) Te(1) S(2) C(18) 118.8(1) 1_555 1_555 1_555 1_555 yes C(1) Te(1) C(9) C(10) 36.1(2) 1_555 1_555 1_555 1_555 yes C(1) Te(1) C(9) C(14) -148.7(2) 1_555 1_555 1_555 1_555 yes C(1) C(2) O(1) C(7) 173.7(2) 1_555 1_555 1_555 1_555 yes C(1) C(2) C(3) C(4) 0.6(4) 1_555 1_555 1_555 1_555 yes C(1) C(6) O(2) C(8) 175.9(2) 1_555 1_555 1_555 1_555 yes C(1) C(6) C(5) C(4) -2.0(4) 1_555 1_555 1_555 1_555 yes C(2) C(1) Te(1) C(9) -152.0(2) 1_555 1_555 1_555 1_555 yes C(2) C(1) C(6) C(5) 5.0(4) 1_555 1_555 1_555 1_555 yes C(2) C(3) C(4) C(5) 2.3(4) 1_555 1_555 1_555 1_555 yes C(3) C(2) O(1) C(7) -6.8(4) 1_555 1_555 1_555 1_555 yes C(3) C(2) C(1) C(6) -4.3(4) 1_555 1_555 1_555 1_555 yes C(3) C(4) C(5) C(6) -1.5(4) 1_555 1_555 1_555 1_555 yes C(5) C(6) O(2) C(8) -2.4(4) 1_555 1_555 1_555 1_555 yes C(6) C(1) Te(1) C(9) 31.6(2) 1_555 1_555 1_555 1_555 yes C(9) Te(1) S(1) C(17) 112.1(1) 1_555 1_555 1_555 1_555 yes C(9) Te(1) S(2) C(18) -136.9(1) 1_555 1_555 1_555 1_555 yes C(9) C(10) O(3) C(15) -166.4(3) 1_555 1_555 1_555 1_555 yes C(9) C(10) C(11) C(12) -0.9(4) 1_555 1_555 1_555 1_555 yes C(9) C(14) O(4) C(16) -175.6(3) 1_555 1_555 1_555 1_555 yes C(9) C(14) C(13) C(12) 1.5(4) 1_555 1_555 1_555 1_555 yes C(10) C(9) C(14) C(13) -3.9(5) 1_555 1_555 1_555 1_555 yes C(10) C(11) C(12) C(13) -1.3(5) 1_555 1_555 1_555 1_555 yes C(11) C(10) O(3) C(15) 15.4(4) 1_555 1_555 1_555 1_555 yes C(11) C(10) C(9) C(14) 3.3(4) 1_555 1_555 1_555 1_555 yes C(11) C(12) C(13) C(14) 0.9(5) 1_555 1_555 1_555 1_555 yes C(13) C(14) O(4) C(16) 3.6(4) 1_555 1_555 1_555 1_555 yes #------------------------------------------------------------------------------ loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag Te(1) S(1) 2.7300(9) 1_555 1_555 ? Te(1) S(2) 2.7361(8) 1_555 1_555 ? #------------------------------------------------------------------------------ _publ_contact_author_name ' Masanori Wada' _publ_contact_author_address ;Department of Materials Science, Faculty of Engineering Tottori University, Koyama, Tottori, 680-8552 JAPAN ; _publ_contact_author_email ' wada@chem.tottori-u.ac.jp ' _publ_contact_author_fax ' +81-857-31-5248 ' _publ_contact_author_phone ' +81-857-31-5248 ' _publ_requested_journal ' J. Chem. Soc., Dalton Trans. ' _publ_requested_category ' CHOOSE FI FM FO CI CM CO or AD' _publ_requested_coeditor_name ? _publ_section_title ; ENTER SECTION TITLE ; _publ_section_title_footnote ; ENTER FOOTNOTE TO TITLE OF PAPER ; loop_ _publ_author_name _publ_author_address ' Masahiro Asahara' ;Department of Materials Science, Faculty of Engineering Tottori University, Koyama, Tottori, 680-8552 JAPAN ; _publ_section_synopsis ; ENTER SYNOPSIS ; _publ_section_abstract ; ENTER ABSTRACT ; _publ_section_comment ; ENTER TEXT ; _publ_section_acknowledgements ; ENTER ACKNOWLEDGEMENTS ; _publ_section_experimental ; ENTER EXPERIMENTAL SECTION ; _publ_section_references ; ENTER OTHER REFERENCES Molecular Structure Corporation, Rigaku Corporation. (1998). teXsan. Single Crystal Structure Analysis Software. Version 1.9. MSC, 3200 Research Forest Drive, The Woodlands, TX 77381, USA. Rigaku, 3-9-12 Akishima, Tokyo, Japan. Zachariasen, W. H. (1967). Acta Cryst. 23, 558-564. ; data_(2,6-MeOPh)2TeBr2 #------------------------------------------------------------------------------ _audit_creation_date 'Tue Jul 27 01:43:47 1999' _audit_creation_method 'from TEXRAY.INF file' _audit_update_record ? #------------------------------------------------------------------------------ _computing_data_collection 'MSC/AFC Diffractometer Control' _computing_cell_refinement 'MSC/AFC Diffractometer Control' _computing_data_reduction 'teXsan' _computing_structure_solution 'DIRDIF92 (PATTY)' _computing_structure_refinement 'teXsan' _computing_publication_material 'teXsan' _computing_molecular_graphics ? #------------------------------------------------------------------------------ _chemical_compound_source ? _chemical_name_common 'bis(2,6-dimethoxyphenyl)tellurinyl dibromide' _chemical_formula_weight 561.72 _chemical_formula_analytical ? _chemical_formula_sum 'C16 H18 Br2 O4 Te ' _chemical_formula_moiety 'C16 H18 Br2 O4 Te ' _chemical_formula_structural ? _chemical_melting_point 'was not obserbed below 502 K' #------------------------------------------------------------------------------ _cell_length_a 16.3195(9) _cell_length_b 7.7488(3) _cell_length_c 16.3042(8) _cell_angle_alpha 90 _cell_angle_beta 118.546(3) _cell_angle_gamma 90 _cell_volume 1811.1500 _cell_formula_units_Z 4 _cell_measurement_temperature 173.2 _cell_measurement_reflns_used 0 _cell_measurement_theta_min 0.0 _cell_measurement_theta_max 0.0 #------------------------------------------------------------------------------ _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c ' _symmetry_Int_Tables_number 15 _symmetry_space_group_name_Hall ? loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,y,1/2-z -x,-y,-z x,-y,1/2+z 1/2+x,1/2+y,z 1/2-x,1/2+y,1/2-z 1/2-x,1/2-y,-z 1/2+x,1/2-y,1/2+z #------------------------------------------------------------------------------ _exptl_crystal_description 'prismatic' _exptl_crystal_colour 'paleyellowprismatic' _exptl_crystal_size_max 0.350 _exptl_crystal_size_mid 0.100 _exptl_crystal_size_min 0.100 _exptl_crystal_density_diffrn 2.060 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1072.00 _exptl_absorpt_coefficient_mu 6.084 _exptl_absorpt_correction_type none _exptl_special_details ; ? ; #------------------------------------------------------------------------------ _diffrn_special_details ; ? ; _diffrn_ambient_temperature 173.2 _diffrn_radiation_wavelength 0.7107 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_source 'Rigaku rotating anode' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector 'Imaging Plate' _diffrn_measurement_device_type 'Rigaku RAXIS-IV' _diffrn_detector_area_resol_mean 0.010000 _diffrn_reflns_theta_full ? _diffrn_reflns_number 1967 _reflns_number_total 1967 _reflns_number_gt 1746 _reflns_observed_expression >2.0sigma(I) _diffrn_reflns_av_R_equivalents 0.000 _diffrn_reflns_av_sigmaI/netI 0.010 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 20 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_theta_min 0.00 _diffrn_reflns_theta_max 0.00 _diffrn_reflns_reduction_process 'Lp corrections applied' loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_imag _atom_type_scat_source 'C' 'C' 0.003 0.002 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'H' 'H' 0.000 0.000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; 'O' 'O' 0.011 0.006 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'Br' 'Br' -0.290 2.459 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'Te' 'Te' -0.531 1.675 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; #------------------------------------------------------------------------------ loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_calc_flags _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Te(1) Te 0.0000 0.13913(3) 0.2500 0.0125(1) Uani 1.00 d S . . Br(1) Br 0.04030(2) 0.14108(4) 0.10911(2) 0.0232(1) Uani 1.00 d . . . O(1) O 0.1948(1) 0.0534(3) 0.3306(2) 0.0245(6) Uani 1.00 d . . . O(2) O 0.0228(1) 0.5214(3) 0.3422(2) 0.0250(6) Uani 1.00 d . . . C(1) C 0.1137(2) 0.2988(4) 0.3311(2) 0.0159(6) Uani 1.00 d . . . C(2) C 0.1999(2) 0.2217(4) 0.3579(2) 0.0182(7) Uani 1.00 d . . . C(3) C 0.2825(2) 0.3111(5) 0.4115(2) 0.0263(8) Uani 1.00 d . . . C(4) C 0.2760(2) 0.4761(5) 0.4401(2) 0.0290(8) Uani 1.00 d . . . C(5) C 0.1916(2) 0.5536(4) 0.4184(2) 0.0240(8) Uani 1.00 d . . . C(6) C 0.1085(2) 0.4633(4) 0.3643(2) 0.0177(7) Uani 1.00 d . . . C(7) C 0.2764(2) -0.0250(5) 0.3353(3) 0.0338(9) Uani 1.00 d . . . C(8) C 0.0139(3) 0.6904(5) 0.3704(3) 0.0311(9) Uani 1.00 d . . . H(1) H 0.3413 0.2604 0.4279 0.0316 Uiso 1.00 calc . . . H(2) H 0.3319 0.5390 0.4761 0.0348 Uiso 1.00 calc . . . H(3) H 0.1901 0.6668 0.4400 0.0288 Uiso 1.00 calc . . . H(4) H 0.2608 -0.1352 0.3063 0.0406 Uiso 1.00 calc . . . H(5) H 0.3225 -0.0378 0.3987 0.0406 Uiso 1.00 calc . . . H(6) H 0.3001 0.0459 0.3039 0.0406 Uiso 1.00 calc . . . H(7) H 0.0441 0.6960 0.4367 0.0373 Uiso 1.00 calc . . . H(8) H 0.0420 0.7706 0.3474 0.0373 Uiso 1.00 calc . . . H(9) H -0.0503 0.7177 0.3461 0.0373 Uiso 1.00 calc . . . Br(1*) Br -0.04030(2) 0.14108(4) 0.39089(2) 0.0232(1) Uani 1.00 d . . . C(1*) C -0.1137(2) 0.2988(4) 0.1689(2) 0.0159(6) Uani 1.00 d . . . C(2*) C -0.1999(2) 0.2217(4) 0.1421(2) 0.0182(7) Uani 1.00 d . . . C(6*) C -0.1085(2) 0.4633(4) 0.1357(2) 0.0177(7) Uani 1.00 d . . . O(1*) O -0.1948(1) 0.0534(3) 0.1694(2) 0.0245(6) Uani 1.00 d . . . C(3*) C -0.2825(2) 0.3111(5) 0.0885(2) 0.0263(8) Uani 1.00 d . . . O(2*) O -0.0228(1) 0.5214(3) 0.1578(2) 0.0250(6) Uani 1.00 d . . . C(5*) C -0.1916(2) 0.5536(4) 0.0816(2) 0.0240(8) Uani 1.00 d . . . C(7*) C -0.2764(2) -0.0250(5) 0.1647(3) 0.0338(9) Uani 1.00 d . . . C(4*) C -0.2760(2) 0.4761(5) 0.0599(2) 0.0290(8) Uani 1.00 d . . . H(1*) H -0.3413 0.2604 0.0721 0.0316 Uiso 1.00 calc . . . C(8*) C -0.0139(3) 0.6904(5) 0.1296(3) 0.0311(9) Uani 1.00 d . . . H(3*) H -0.1901 0.6668 0.0600 0.0288 Uiso 1.00 calc . . . H(4*) H -0.2608 -0.1352 0.1938 0.0406 Uiso 1.00 calc . . . H(5*) H -0.3225 -0.0378 0.1013 0.0406 Uiso 1.00 calc . . . H(6*) H -0.3001 0.0459 0.1961 0.0406 Uiso 1.00 calc . . . H(2*) H -0.3319 0.5390 0.0239 0.0348 Uiso 1.00 calc . . . H(7*) H -0.0441 0.6960 0.0633 0.0373 Uiso 1.00 calc . . . H(8*) H -0.0420 0.7706 0.1526 0.0373 Uiso 1.00 calc . . . H(9*) H 0.0503 0.7177 0.1539 0.0373 Uiso 1.00 calc . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Te(1) 0.0137(2) 0.0084(2) 0.0149(2) 0.0000 0.0064(1) 0.0000 Br(1) 0.0256(3) 0.0279(3) 0.0208(3) -0.0018(1) 0.0149(2) -0.0021(1) O(1) 0.0194(10) 0.025(1) 0.027(1) 0.0062(9) 0.0097(9) -0.0031(9) O(2) 0.024(1) 0.016(1) 0.033(1) 0.0011(8) 0.0113(9) -0.0080(9) C(1) 0.015(1) 0.014(1) 0.015(1) -0.004(1) 0.0046(10) -0.003(1) C(2) 0.017(1) 0.020(2) 0.017(1) 0.000(1) 0.008(1) -0.001(1) C(3) 0.016(1) 0.040(2) 0.023(2) -0.002(1) 0.010(1) -0.001(1) C(4) 0.023(1) 0.036(2) 0.025(2) -0.014(1) 0.009(1) -0.006(1) C(5) 0.027(1) 0.022(2) 0.021(2) -0.008(1) 0.011(1) -0.008(1) C(6) 0.021(1) 0.014(1) 0.020(1) -0.002(1) 0.011(1) -0.002(1) C(7) 0.028(2) 0.037(2) 0.040(2) 0.014(1) 0.019(1) 0.001(2) C(8) 0.038(2) 0.017(2) 0.042(2) 0.004(1) 0.022(2) -0.007(2) Br(1*) 0.0256(3) 0.0279(3) 0.0208(3) 0.0018(1) 0.0149(2) 0.0021(1) C(1*) 0.015(1) 0.014(1) 0.015(1) 0.004(1) 0.0046(10) 0.003(1) C(2*) 0.017(1) 0.020(2) 0.017(1) 0.000(1) 0.008(1) 0.001(1) C(6*) 0.021(1) 0.014(1) 0.020(1) 0.002(1) 0.011(1) 0.002(1) O(1*) 0.0194(10) 0.025(1) 0.027(1) -0.0062(9) 0.0097(9) 0.0031(9) C(3*) 0.016(1) 0.040(2) 0.023(2) 0.002(1) 0.010(1) 0.001(1) O(2*) 0.024(1) 0.016(1) 0.033(1) -0.0011(8) 0.0113(9) 0.0080(9) C(5*) 0.027(1) 0.022(2) 0.021(2) 0.008(1) 0.011(1) 0.008(1) C(7*) 0.028(2) 0.037(2) 0.040(2) -0.014(1) 0.019(1) -0.001(2) C(4*) 0.023(1) 0.036(2) 0.025(2) 0.014(1) 0.009(1) 0.006(1) C(8*) 0.038(2) 0.017(2) 0.042(2) -0.004(1) 0.022(2) 0.007(2) #------------------------------------------------------------------------------ _refine_special_details ; Refinement based on F against all reflections. The weighted R-factor (wR) and goodness of fit (S) are based on F, conventional R-factors (R) are calculated on F, with F set to zero for negative F. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. thus the refinement was done using all reflections. ; _refine_ls_structure_factor_coef F _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo) + 0.00123|Fo|^2^]' _refine_ls_hydrogen_treatment noref _refine_ls_extinction_method 'Zachariasen(1967) type 2 Gaussian isotropic' _refine_ls_extinction_coef 0.0126(8) _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? _refine_ls_number_reflns 1746 _refine_ls_number_parameters 106 _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_R_factor_all 0.0366 _refine_ls_R_factor_gt 0.0366 _refine_ls_wR_factor_all ? _refine_ls_wR_factor_ref 0.0505 _refine_ls_wR_factor_gt 0.0505 _refine_ls_goodness_of_fit_all ? _refine_ls_goodness_of_fit_ref 1.274 _refine_ls_shift/su_max 0.0001 _refine_ls_shift/su_mean 0.0000 _refine_diff_density_min -1.08 _refine_diff_density_max 1.02 #------------------------------------------------------------------------------ _geom_special_details ; ? ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag Te(1) Br(1) 2.6746(3) 1_555 1_555 yes Te(1) Br(1) 2.6746(3) 1_555 2_555 yes Te(1) C(1) 2.092(3) 1_555 1_555 yes Te(1) C(1) 2.092(3) 1_555 2_555 yes O(1) C(2) 1.368(4) 1_555 1_555 yes O(1) C(7) 1.432(4) 1_555 1_555 yes O(2) C(6) 1.345(4) 1_555 1_555 yes O(2) C(8) 1.417(4) 1_555 1_555 yes C(1) C(2) 1.392(4) 1_555 1_555 yes C(1) C(6) 1.403(4) 1_555 1_555 yes C(2) C(3) 1.391(4) 1_555 1_555 yes C(3) C(4) 1.382(6) 1_555 1_555 yes C(4) C(5) 1.385(5) 1_555 1_555 yes C(5) C(6) 1.402(4) 1_555 1_555 yes #------------------------------------------------------------------------------ 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_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag Br(1) Te(1) Br(1) 179.36(1) 1_555 1_555 2_555 yes Br(1) Te(1) C(1) 91.79(8) 1_555 1_555 1_555 yes Br(1) Te(1) C(1) 87.83(8) 1_555 1_555 2_555 yes Br(1) Te(1) C(1) 87.83(8) 2_555 1_555 1_555 yes Br(1) Te(1) C(1) 91.79(8) 2_555 1_555 2_555 yes C(1) Te(1) C(1) 107.5(2) 1_555 1_555 2_555 yes C(2) O(1) C(7) 118.5(2) 1_555 1_555 1_555 yes C(6) O(2) C(8) 118.5(2) 1_555 1_555 1_555 yes Te(1) C(1) C(2) 113.7(2) 1_555 1_555 1_555 yes Te(1) C(1) C(6) 125.6(2) 1_555 1_555 1_555 yes C(2) C(1) C(6) 120.5(2) 1_555 1_555 1_555 yes O(1) C(2) C(1) 114.4(2) 1_555 1_555 1_555 yes O(1) C(2) C(3) 124.7(3) 1_555 1_555 1_555 yes C(1) C(2) C(3) 120.9(3) 1_555 1_555 1_555 yes C(2) C(3) C(4) 117.7(3) 1_555 1_555 1_555 yes C(2) C(3) H(1) 121.1(4) 1_555 1_555 1_555 no C(4) C(3) H(1) 121.1(3) 1_555 1_555 1_555 no C(3) C(4) C(5) 122.8(3) 1_555 1_555 1_555 yes C(3) C(4) H(2) 118.6(3) 1_555 1_555 1_555 no C(5) C(4) H(2) 118.6(4) 1_555 1_555 1_555 no C(4) C(5) C(6) 119.3(3) 1_555 1_555 1_555 yes C(4) C(5) H(3) 120.4(3) 1_555 1_555 1_555 no C(6) C(5) H(3) 120.4(3) 1_555 1_555 1_555 no O(2) C(6) C(1) 116.7(2) 1_555 1_555 1_555 yes O(2) C(6) C(5) 124.8(3) 1_555 1_555 1_555 yes C(1) C(6) C(5) 118.5(3) 1_555 1_555 1_555 yes O(1) C(7) H(4) 109.5(3) 1_555 1_555 1_555 no O(1) C(7) H(5) 109.5(3) 1_555 1_555 1_555 no O(1) C(7) H(6) 109.5(3) 1_555 1_555 1_555 no H(4) C(7) H(5) 109.5(4) 1_555 1_555 1_555 no H(4) C(7) H(6) 109.5(4) 1_555 1_555 1_555 no H(5) C(7) H(6) 109.5(4) 1_555 1_555 1_555 no O(2) C(8) H(7) 109.5(3) 1_555 1_555 1_555 no O(2) C(8) H(8) 109.5(3) 1_555 1_555 1_555 no O(2) C(8) H(9) 109.5(3) 1_555 1_555 1_555 no H(7) C(8) H(8) 109.5(4) 1_555 1_555 1_555 no H(7) C(8) H(9) 109.5(4) 1_555 1_555 1_555 no H(8) C(8) H(9) 109.5(4) 1_555 1_555 1_555 no #------------------------------------------------------------------------------ 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 Te(1) C(1) C(2) O(1) -3.1(3) 1_555 1_555 1_555 1_555 yes Te(1) C(1) C(2) C(3) 179.5(2) 1_555 1_555 1_555 1_555 yes Te(1) C(1) C(6) O(2) 0.5(4) 1_555 1_555 1_555 1_555 yes Te(1) C(1) C(6) C(5) 179.6(2) 1_555 1_555 1_555 1_555 yes Te(1) C(1) C(2) O(1) -3.1(3) 1_555 2_555 2_555 2_555 yes Te(1) C(1) C(2) C(3) 179.5(2) 1_555 2_555 2_555 2_555 yes Te(1) C(1) C(6) O(2) 0.5(4) 1_555 2_555 2_555 2_555 yes Te(1) C(1) C(6) C(5) 179.6(2) 1_555 2_555 2_555 2_555 yes Br(1) Te(1) C(1) C(2) -66.4(2) 1_555 1_555 1_555 1_555 yes Br(1) Te(1) C(1) C(6) 118.9(3) 1_555 1_555 1_555 1_555 yes Br(1) Te(1) C(1) C(2) 114.1(2) 1_555 1_555 2_555 2_555 yes Br(1) Te(1) C(1) C(6) -60.5(3) 1_555 1_555 2_555 2_555 yes O(1) C(2) C(1) C(6) 171.8(3) 1_555 1_555 1_555 1_555 yes O(1) C(2) C(3) C(4) -174.6(3) 1_555 1_555 1_555 1_555 yes O(2) C(6) C(1) C(2) -173.8(3) 1_555 1_555 1_555 1_555 yes O(2) C(6) C(5) C(4) 176.8(3) 1_555 1_555 1_555 1_555 yes C(1) Te(1) C(1) C(2) -154.7(2) 1_555 1_555 2_555 2_555 yes C(1) Te(1) C(1) C(6) 30.7(2) 1_555 1_555 2_555 2_555 yes C(1) C(2) O(1) C(7) 165.7(3) 1_555 1_555 1_555 1_555 yes C(1) C(2) C(3) C(4) 2.5(5) 1_555 1_555 1_555 1_555 yes C(1) C(6) O(2) C(8) -176.9(3) 1_555 1_555 1_555 1_555 yes C(1) C(6) C(5) C(4) -2.2(5) 1_555 1_555 1_555 1_555 yes C(2) C(1) C(6) C(5) 5.3(5) 1_555 1_555 1_555 1_555 yes C(2) C(3) C(4) C(5) 0.7(5) 1_555 1_555 1_555 1_555 yes C(3) C(2) O(1) C(7) -17.1(5) 1_555 1_555 1_555 1_555 yes C(3) C(2) C(1) C(6) -5.5(5) 1_555 1_555 1_555 1_555 yes C(3) C(4) C(5) C(6) -0.8(5) 1_555 1_555 1_555 1_555 yes C(5) C(6) O(2) C(8) 4.0(5) 1_555 1_555 1_555 1_555 yes #------------------------------------------------------------------------------ loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag Te(1) Br(1) 2.6746(3) 1_555 1_555 ? Te(1) Br(1) 2.6746(3) 1_555 2_555 ? O(1) C(4) 3.543(4) 1_555 7_556 ? C(2) C(4) 3.480(5) 1_555 7_556 ? #------------------------------------------------------------------------------ _publ_contact_author_name ' Masanori Wada' _publ_contact_author_address ;Department of Materials Science, Faculty of Engineering Tottori University, Koyama, Tottori, 680-8552 JAPAN ; _publ_contact_author_email ' wada@chem.tottori-u.ac.jp ' _publ_contact_author_fax ' +81-857-31-5248 ' _publ_contact_author_phone ' +81-857-31-5248 ' _publ_requested_journal ' J. Chem. Soc., Dalton Trans. ' _publ_requested_category ' CHOOSE FI FM FO CI CM CO or AD' _publ_requested_coeditor_name ? _publ_section_title ; ENTER SECTION TITLE ; _publ_section_title_footnote ; ENTER FOOTNOTE TO TITLE OF PAPER ; loop_ _publ_author_name _publ_author_address ' Masahiro Asahara' ;Department of Materials Science, Faculty of Engineering Tottori University, Koyama, Tottori, 680-8552 JAPAN ; _publ_section_synopsis ; ENTER SYNOPSIS ; _publ_section_abstract ; ENTER ABSTRACT ; _publ_section_comment ; ENTER TEXT ; _publ_section_acknowledgements ; ENTER ACKNOWLEDGEMENTS ; _publ_section_experimental ; ENTER EXPERIMENTAL SECTION ; _publ_section_references ; ENTER OTHER REFERENCES Molecular Structure Corporation, Rigaku Corporation. (1998). teXsan. Single Crystal Structure Analysis Software. Version 1.9. MSC, 3200 Research Forest Drive, The Woodlands, TX 77381, USA. Rigaku, 3-9-12 Akishima, Tokyo, Japan. Zachariasen, W. H. (1967). Acta Cryst. 23, 558-564. ; data_(2_6-MeOPh)2TeI2 #------------------------------------------------------------------------------ _audit_creation_date 'Tue Jul 27 02:01:05 1999' _audit_creation_method 'from TEXRAY.INF file' _audit_update_record ? #------------------------------------------------------------------------------ _computing_data_collection 'MSC/AFC Diffractometer Control' _computing_cell_refinement 'MSC/AFC Diffractometer Control' _computing_data_reduction 'teXsan' _computing_structure_solution 'DIRDIF92 (PATTY)' _computing_structure_refinement 'teXsan' _computing_publication_material 'teXsan' _computing_molecular_graphics ? #------------------------------------------------------------------------------ _chemical_compound_source ? _chemical_name_common bis(2,6-dimethoxyphenyl)tellurinyl diiodide _chemical_formula_weight 655.72 _chemical_formula_analytical ? _chemical_formula_sum 'C16 H18 I2 O4 Te ' _chemical_formula_moiety 'C16 H18 I2 O4 Te ' _chemical_formula_structural ? _chemical_melting_point 437 K (decomp.) #------------------------------------------------------------------------------ _cell_length_a 17.222(2) _cell_length_b 7.8424(5) _cell_length_c 14.510(2) _cell_angle_alpha 90 _cell_angle_beta 95.665(5) _cell_angle_gamma 90 _cell_volume 1950.1801 _cell_formula_units_Z 4 _cell_measurement_temperature 173.2 _cell_measurement_reflns_used 0 _cell_measurement_theta_min 0.0 _cell_measurement_theta_max 0.0 #------------------------------------------------------------------------------ _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c ' _symmetry_Int_Tables_number 15 _symmetry_space_group_name_Hall ? loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,y,1/2-z -x,-y,-z x,-y,1/2+z 1/2+x,1/2+y,z 1/2-x,1/2+y,1/2-z 1/2-x,1/2-y,-z 1/2+x,1/2-y,1/2+z #------------------------------------------------------------------------------ _exptl_crystal_description 'prismatic' _exptl_crystal_colour 'brown' _exptl_crystal_size_max 0.100 _exptl_crystal_size_mid 0.100 _exptl_crystal_size_min 0.100 _exptl_crystal_density_diffrn 2.233 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1216.00 _exptl_absorpt_coefficient_mu 0.000 _exptl_absorpt_correction_type none _exptl_special_details ; ? ; #------------------------------------------------------------------------------ _diffrn_special_details ; ? ; _diffrn_ambient_temperature 173.2 _diffrn_radiation_wavelength 0.7107 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_source 'Rigaku rotating anode' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector 'Imaging Plate' _diffrn_measurement_device_type 'Rigaku RAXIS-IV' _diffrn_detector_area_resol_mean 0.010000 _diffrn_mesured_fraction_theta_max ? _diffrn_reflns_theta_full ? _diffrn_reflns_number 2019 _reflns_number_total 2019 _reflns_number_gt 1771 _reflns_observed_expression >2.0sigma(I) _diffrn_reflns_av_R_equivalents 0.000 _diffrn_reflns_av_sigmaI/netI 0.020 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 22 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_theta_min 0.00 _diffrn_reflns_theta_max 0.00 _diffrn_reflns_reduction_process 'Lp corrections applied' loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_imag _atom_type_scat_source 'C' 'C' 0.003 0.002 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'H' 'H' 0.000 0.000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; 'O' 'O' 0.011 0.006 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'TeTe' -0.531 1.675 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'I' 'I' -0.474 1.812 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; #------------------------------------------------------------------------------ loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_calc_flags _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group I(1) I 0.11650(3) 0.10462(5) 0.41196(3) 0.0355(2) Uani 1.00 d . . . Te(1) Te 0.0000 0.11246(5) 0.2500 0.0240(2) Uani 1.00 d S . . O(1) O -0.1487(3) 0.0368(6) 0.3198(3) 0.041(1) Uani 1.00 d . . . O(2) O 0.0273(3) 0.4883(5) 0.3428(3) 0.035(1) Uani 1.00 d . . . C(1) C -0.0685(3) 0.2741(7) 0.3256(3) 0.028(1) Uani 1.00 d . . . C(2) C -0.1377(4) 0.2029(8) 0.3471(4) 0.034(1) Uani 1.00 d . . . C(3) C -0.1897(4) 0.293(1) 0.3954(4) 0.049(2) Uani 1.00 d . . . C(4) C -0.1681(5) 0.4608(10) 0.4221(4) 0.048(2) Uani 1.00 d . . . C(5) C -0.0969(4) 0.5303(8) 0.4062(4) 0.040(1) Uani 1.00 d . . . C(6) C -0.0451(4) 0.4380(7) 0.3579(4) 0.032(1) Uani 1.00 d . . . C(7) C -0.2216(5) -0.045(1) 0.3290(4) 0.052(2) Uani 1.00 d . . . C(8) C 0.0499(5) 0.6592(7) 0.3676(5) 0.046(2) Uani 1.00 d . . . H(1) H -0.2376 0.2449 0.4098 0.0592 Uiso 1.00 calc . . . H(2) H -0.2038 0.5285 0.4522 0.0582 Uiso 1.00 calc . . . H(3) H -0.0833 0.6414 0.4283 0.0483 Uiso 1.00 calc . . . H(4) H -0.2621 0.0154 0.2934 0.0623 Uiso 1.00 calc . . . H(5) H -0.2198 -0.1587 0.3075 0.0623 Uiso 1.00 calc . . . H(6) H -0.2315 -0.0444 0.3923 0.0623 Uiso 1.00 calc . . . H(7) H 0.0338 0.6853 0.4268 0.0549 Uiso 1.00 calc . . . H(8) H 0.0258 0.7361 0.3230 0.0549 Uiso 1.00 calc . . . H(9) H 0.1050 0.6696 0.3696 0.0549 Uiso 1.00 calc . . . I(1*) I -0.11650(3) 0.10462(5) 0.08804(3) 0.0355(2) Uani 1.00 d . . . C(1*) C 0.0685(3) 0.2741(7) 0.1744(3) 0.028(1) Uani 1.00 d . . . C(2*) C 0.1377(4) 0.2029(8) 0.1529(4) 0.034(1) Uani 1.00 d . . . C(6*) C 0.0451(4) 0.4380(7) 0.1421(4) 0.032(1) Uani 1.00 d . . . O(1*) O 0.1487(3) 0.0368(6) 0.1802(3) 0.041(1) Uani 1.00 d . . . C(3*) C 0.1897(4) 0.293(1) 0.1046(4) 0.049(2) Uani 1.00 d . . . O(2*) O -0.0273(3) 0.4883(5) 0.1572(3) 0.035(1) Uani 1.00 d . . . C(5*) C 0.0969(4) 0.5303(8) 0.0938(4) 0.040(1) Uani 1.00 d . . . C(7*) C 0.2216(5) -0.045(1) 0.1710(4) 0.052(2) Uani 1.00 d . . . C(4*) C 0.1681(5) 0.4608(10) 0.0779(4) 0.048(2) Uani 1.00 d . . . H(1*) H 0.2376 0.2449 0.0902 0.0592 Uiso 1.00 calc . . . C(8*) C -0.0499(5) 0.6592(7) 0.1324(5) 0.046(2) Uani 1.00 d . . . H(3*) H 0.0833 0.6414 0.0717 0.0483 Uiso 1.00 calc . . . H(4*) H 0.2621 0.0154 0.2066 0.0623 Uiso 1.00 calc . . . H(5*) H 0.2198 -0.1587 0.1925 0.0623 Uiso 1.00 calc . . . H(6*) H 0.2315 -0.0444 0.1077 0.0623 Uiso 1.00 calc . . . H(2*) H 0.2038 0.5285 0.0478 0.0582 Uiso 1.00 calc . . . H(7*) H -0.0338 0.6853 0.0732 0.0549 Uiso 1.00 calc . . . H(8*) H -0.0258 0.7361 0.1770 0.0549 Uiso 1.00 calc . . . H(9*) H -0.1050 0.6696 0.1304 0.0549 Uiso 1.00 calc . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 I(1) 0.0397(4) 0.0326(4) 0.0322(4) 0.0047(1) -0.0070(2) -0.0061(1) Te(1) 0.0309(4) 0.0165(4) 0.0245(4) 0.0000 0.0024(3) 0.0000 O(1) 0.038(2) 0.047(2) 0.039(2) -0.015(2) 0.011(2) 0.001(2) O(2) 0.044(2) 0.021(2) 0.041(2) -0.006(2) 0.005(2) -0.005(1) C(1) 0.032(3) 0.030(2) 0.024(2) 0.007(2) 0.002(2) -0.002(2) C(2) 0.031(3) 0.043(3) 0.025(2) 0.004(2) 0.001(2) 0.002(2) C(3) 0.031(3) 0.089(5) 0.028(3) 0.006(3) 0.004(3) 0.005(3) C(4) 0.051(4) 0.061(4) 0.033(3) 0.020(3) 0.000(3) -0.011(3) C(5) 0.057(4) 0.037(3) 0.025(2) 0.016(3) -0.002(3) -0.006(2) C(6) 0.038(3) 0.028(2) 0.029(2) 0.006(2) 0.004(2) 0.003(2) C(7) 0.045(4) 0.078(5) 0.032(3) -0.021(4) 0.003(3) 0.008(3) C(8) 0.074(5) 0.018(2) 0.042(3) -0.005(3) -0.010(3) -0.004(2) I(1*) 0.0397(4) 0.0326(4) 0.0322(4) -0.0047(1) -0.0070(2) 0.0061(1) C(1*) 0.032(3) 0.030(2) 0.024(2) -0.007(2) 0.002(2) 0.002(2) C(2*) 0.031(3) 0.043(3) 0.025(2) -0.004(2) 0.001(2) -0.002(2) C(6*) 0.038(3) 0.028(2) 0.029(2) -0.006(2) 0.004(2) -0.003(2) O(1*) 0.038(2) 0.047(2) 0.039(2) 0.015(2) 0.011(2) -0.001(2) C(3*) 0.031(3) 0.089(5) 0.028(3) -0.006(3) 0.004(3) -0.005(3) O(2*) 0.044(2) 0.021(2) 0.041(2) 0.006(2) 0.005(2) 0.005(1) C(5*) 0.057(4) 0.037(3) 0.025(2) -0.016(3) -0.002(3) 0.006(2) C(7*) 0.045(4) 0.078(5) 0.032(3) 0.021(4) 0.003(3) -0.008(3) C(4*) 0.051(4) 0.061(4) 0.033(3) -0.020(3) 0.000(3) 0.011(3) C(8*) 0.074(5) 0.018(2) 0.042(3) 0.005(3) -0.010(3) 0.004(2) #------------------------------------------------------------------------------ _refine_special_details ; Refinement based on F against all reflections. The weighted R-factor (wR) and goodness of fit (S) are based on F, conventional R-factors (R) are calculated on F, with F set to zero for negative F. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. thus the refinement was done using all reflections. ; _refine_ls_structure_factor_coef F _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo) + 0.00302|Fo|^2^]' _refine_ls_hydrogen_treatment noref _refine_ls_extinction_method 'Zachariasen(1967) type 2 Gaussian isotropic' _refine_ls_extinction_coef 0.0074(8) _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? _refine_ls_number_reflns 1771 _refine_ls_number_parameters 106 _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_R_factor_all 0.0578 _refine_ls_R_factor_gt 0.0578 _refine_ls_wR_factor_all ? _refine_ls_wR_factor_ref 0.0833 _refine_ls_wR_factor_gt 0.0833 _refine_ls_goodness_of_fit_all ? _refine_ls_goodness_of_fit_ref 1.350 _refine_ls_shift/su_max 0.0000 _refine_ls_shift/su_mean 0.0000 _refine_diff_density_min -2.51 _refine_diff_density_max 1.61 #------------------------------------------------------------------------------ _geom_special_details ; ? ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag I(1) Te(1) 2.9362(4) 1_555 1_555 yes Te(1) C(1) 2.111(5) 1_555 1_555 yes Te(1) C(1) 2.111(5) 1_555 2_555 yes O(1) C(2) 1.369(8) 1_555 1_555 yes O(1) C(7) 1.426(8) 1_555 1_555 yes O(2) C(6) 1.346(8) 1_555 1_555 yes O(2) C(8) 1.432(6) 1_555 1_555 yes C(1) C(2) 1.380(9) 1_555 1_555 yes C(1) C(6) 1.413(7) 1_555 1_555 yes C(2) C(3) 1.386(9) 1_555 1_555 yes C(3) C(4) 1.41(1) 1_555 1_555 yes C(4) C(5) 1.38(1) 1_555 1_555 yes C(5) C(6) 1.391(8) 1_555 1_555 yes #------------------------------------------------------------------------------ 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_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag I(1) Te(1) I(1) 177.60(2) 1_555 1_555 2_555 yes I(1) Te(1) C(1) 88.2(1) 1_555 1_555 1_555 yes I(1) Te(1) C(1) 93.2(1) 1_555 1_555 2_555 yes I(1) Te(1) C(1) 93.2(1) 2_555 1_555 1_555 yes I(1) Te(1) C(1) 88.2(1) 2_555 1_555 2_555 yes C(1) Te(1) C(1) 106.2(3) 1_555 1_555 2_555 yes C(2) O(1) C(7) 119.8(6) 1_555 1_555 1_555 yes C(6) O(2) C(8) 117.8(5) 1_555 1_555 1_555 yes Te(1) C(1) C(2) 114.4(4) 1_555 1_555 1_555 yes Te(1) C(1) C(6) 124.3(4) 1_555 1_555 1_555 yes C(2) C(1) C(6) 121.2(5) 1_555 1_555 1_555 yes O(1) C(2) C(1) 114.7(5) 1_555 1_555 1_555 yes O(1) C(2) C(3) 123.8(6) 1_555 1_555 1_555 yes C(1) C(2) C(3) 121.5(6) 1_555 1_555 1_555 yes C(2) C(3) C(4) 116.8(7) 1_555 1_555 1_555 yes C(2) C(3) H(1) 121.6(8) 1_555 1_555 1_555 no C(4) C(3) H(1) 121.6(7) 1_555 1_555 1_555 no C(3) C(4) C(5) 122.4(6) 1_555 1_555 1_555 yes C(3) C(4) H(2) 118.8(8) 1_555 1_555 1_555 no C(5) C(4) H(2) 118.8(7) 1_555 1_555 1_555 no C(4) C(5) C(6) 120.2(6) 1_555 1_555 1_555 yes C(4) C(5) H(3) 119.9(6) 1_555 1_555 1_555 no C(6) C(5) H(3) 119.9(7) 1_555 1_555 1_555 no O(2) C(6) C(1) 116.8(5) 1_555 1_555 1_555 yes O(2) C(6) C(5) 125.4(6) 1_555 1_555 1_555 yes C(1) C(6) C(5) 117.7(6) 1_555 1_555 1_555 yes O(1) C(7) H(4) 109.5(7) 1_555 1_555 1_555 no O(1) C(7) H(5) 109.5(8) 1_555 1_555 1_555 no O(1) C(7) H(6) 109.5(6) 1_555 1_555 1_555 no H(4) C(7) H(5) 109.5(7) 1_555 1_555 1_555 no H(4) C(7) H(6) 109.5(9) 1_555 1_555 1_555 no H(5) C(7) H(6) 109.5(7) 1_555 1_555 1_555 no O(2) C(8) H(7) 109.5(6) 1_555 1_555 1_555 no O(2) C(8) H(8) 109.5(5) 1_555 1_555 1_555 no O(2) C(8) H(9) 109.5(6) 1_555 1_555 1_555 no H(7) C(8) H(8) 109.5(7) 1_555 1_555 1_555 no H(7) C(8) H(9) 109.5(6) 1_555 1_555 1_555 no H(8) C(8) H(9) 109.5(7) 1_555 1_555 1_555 no #------------------------------------------------------------------------------ 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 I(1) Te(1) C(1) C(2) -113.4(4) 1_555 1_555 1_555 1_555 yes I(1) Te(1) C(1) C(6) 62.7(4) 1_555 1_555 1_555 1_555 yes I(1) Te(1) C(1) C(2) 64.7(4) 1_555 1_555 2_555 2_555 yes I(1) Te(1) C(1) C(6) -119.2(4) 1_555 1_555 2_555 2_555 yes Te(1) C(1) C(2) O(1) 3.0(6) 1_555 1_555 1_555 1_555 yes Te(1) C(1) C(2) C(3) -179.1(4) 1_555 1_555 1_555 1_555 yes Te(1) C(1) C(6) O(2) -3.5(7) 1_555 1_555 1_555 1_555 yes Te(1) C(1) C(6) C(5) 179.5(4) 1_555 1_555 1_555 1_555 yes Te(1) C(1) C(2) O(1) 3.0(6) 1_555 2_555 2_555 2_555 yes Te(1) C(1) C(2) C(3) -179.1(4) 1_555 2_555 2_555 2_555 yes Te(1) C(1) C(6) O(2) -3.5(7) 1_555 2_555 2_555 2_555 yes Te(1) C(1) C(6) C(5) 179.5(4) 1_555 2_555 2_555 2_555 yes O(1) C(2) C(1) C(6) -173.2(5) 1_555 1_555 1_555 1_555 yes O(1) C(2) C(3) C(4) 177.2(5) 1_555 1_555 1_555 1_555 yes O(2) C(6) C(1) C(2) 172.3(5) 1_555 1_555 1_555 1_555 yes O(2) C(6) C(5) C(4) -176.1(5) 1_555 1_555 1_555 1_555 yes C(1) Te(1) C(1) C(2) 153.8(4) 1_555 1_555 2_555 2_555 yes C(1) Te(1) C(1) C(6) -30.1(4) 1_555 1_555 2_555 2_555 yes C(1) C(2) O(1) C(7) -173.1(5) 1_555 1_555 1_555 1_555 yes C(1) C(2) C(3) C(4) -0.5(8) 1_555 1_555 1_555 1_555 yes C(1) C(6) O(2) C(8) 174.8(5) 1_555 1_555 1_555 1_555 yes C(1) C(6) C(5) C(4) 0.6(8) 1_555 1_555 1_555 1_555 yes C(2) C(1) C(6) C(5) -4.7(8) 1_555 1_555 1_555 1_555 yes C(2) C(3) C(4) C(5) -3.6(9) 1_555 1_555 1_555 1_555 yes C(3) C(2) O(1) C(7) 9.0(8) 1_555 1_555 1_555 1_555 yes C(3) C(2) C(1) C(6) 4.7(8) 1_555 1_555 1_555 1_555 yes C(3) C(4) C(5) C(6) 3.5(9) 1_555 1_555 1_555 1_555 yes C(5) C(6) O(2) C(8) -8.5(8) 1_555 1_555 1_555 1_555 yes #------------------------------------------------------------------------------ loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag I(1) Te(1) 2.9362(4) 1_555 1_555 ? #------------------------------------------------------------------------------ _publ_contact_author_name ' Masanori Wada' _publ_contact_author_address ;Department of Materials Science, Faculty of Engineering Tottori University, Koyama, Tottori, 680-8552 JAPAN ; _publ_contact_author_email ' wada@chem.tottori-u.ac.jp ' _publ_contact_author_fax ' +81-857-31-5248 ' _publ_contact_author_phone ' +81-857-31-5248 ' _publ_requested_journal ' J. Chem. Soc., Dalton Trans. ' _publ_requested_category ' CHOOSE FI FM FO CI CM CO or AD' _publ_requested_coeditor_name ? _publ_section_title ; ENTER SECTION TITLE ; _publ_section_title_footnote ; ENTER FOOTNOTE TO TITLE OF PAPER ; loop_ _publ_author_name _publ_author_address ' Masahiro Asahara' ;Department of Materials Science, Faculty of Engineering Tottori University, Koyama, Tottori, 680-8552 JAPAN ; _publ_section_synopsis ; ENTER SYNOPSIS ; _publ_section_abstract ; ENTER ABSTRACT ; _publ_section_comment ; ENTER TEXT ; _publ_section_acknowledgements ; ENTER ACKNOWLEDGEMENTS ; _publ_section_experimental ; ENTER EXPERIMENTAL SECTION ; _publ_section_references ; ENTER OTHER REFERENCES Molecular Structure Corporation, Rigaku Corporation. (1998). teXsan. Single Crystal Structure Analysis Software. Version 1.9. MSC, 3200 Research Forest Drive, The Woodlands, TX 77381, USA. Rigaku, 3-9-12 Akishima, Tokyo, Japan. Zachariasen, W. H. (1967). Acta Cryst. 23, 558-564. ;