Supplementary Material (ESI) for Dalton Transactions This journal is (c) The Royal Society of Chemistry 2003 data_global _journal_coden_Cambridge 186 loop_ _publ_author_name 'Masahiro Asahara' 'Tatsuo Erabi' 'Masahito Tanaka' 'Shoichiro Taomoto' 'Masanori Wada' _publ_contact_author_name 'Masahiro Asahara' _publ_contact_author_address ; Department of Materials Science, Faculty of Engineering Tottori University Koyama Tottori 680-8552 JAPAN ; _publ_contact_author_email 'ASAHARA@CHEM.TOTTORI-U.AC.JP' _publ_requested_journal 'Dalton Transactions' _publ_section_title ; Dependence of rotational barrier of -group to the alkyl group in R TeX2 [ =2,6-(MeO)2C6H3;R=Me, Et, i-Pr;X=Cl,Br,I] ; _publ_section_references ; ENTER OTHER REFERENCES Molecular Structure Corporation and Rigaku Corporation. (2001). CrystalStructure. Single Crystal Structure Analysis Software. Version 2.00. MSC, 9009 New Trails Drive, The Woodlands, TX, USA 77381-5209. Rigaku, 3-9-12 Akishima, Tokyo 196-8666, Japan. Watkin, D.J., Prout, C.K. Carruthers, J.R. & Betteridge, P.W., CRYSTALS Issue 10, Chemical Crystallography Laboratory, Oxford, UK. Larson, A. C. (1970), Crystallographic Computing, 291-294. ed F. R. Ahmed, Munksgaard, Copenhagen. ; #============================================================================== data_MephiTeI2_ _database_code_CSD 195252 _audit_creation_date '2002-10-07' _audit_creation_method 'by CrystalStructure v2.00' _audit_update_record ? #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C9 H12 I2 O2 Te ' _chemical_formula_moiety 'C9 H12 I2 O2 Te ' _chemical_formula_weight 533.60 _chemical_melting_point ? #============================================================================== # CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21/a 1' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' '-x,-y,-z' '-x+1/2,y+1/2,-z' 'x+1/2,-y+1/2,z' #------------------------------------------------------------------------------ _cell_length_a 7.6021(4) _cell_length_b 11.5143(3) _cell_length_c 15.5013(5) _cell_angle_alpha 90 _cell_angle_beta 92.204(2) _cell_angle_gamma 90 _cell_volume 1355.87(8) _cell_formula_units_Z 4 _cell_measurement_reflns_used 11194 _cell_measurement_theta_min 2.2 _cell_measurement_theta_max 27.4 _cell_measurement_temperature 173.1 #------------------------------------------------------------------------------ _exptl_crystal_description 'block' _exptl_crystal_colour 'red' _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.10 _exptl_crystal_density_diffrn 2.614 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_absorpt_coefficient_mu 6.727 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; Higashi, T. (1995). Program for Absorption Correction. Rigaku Corporation, Tokyo, Japan. ; _exptl_absorpt_correction_T_min 0.330 _exptl_absorpt_correction_T_max 0.510 #============================================================================== # EXPERIMENTAL DATA _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.7107 _diffrn_measurement_device_type 'Rigaku RAXIS-RAPID' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 10.00 _diffrn_reflns_number 11571 _diffrn_reflns_av_R_equivalents 0.029 _diffrn_reflns_theta_max 27.45 _diffrn_measured_fraction_theta_max 0.9957 _diffrn_reflns_theta_full 27.50 _diffrn_measured_fraction_theta_full 0.9914 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_limit_l_max 20 #============================================================================== # REFINEMENT DATA _refine_special_details ; Refinement using reflections with F^2^ > -10.0 sigma(F^2^). The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 3230 _reflns_number_gt 2770 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0280 _refine_ls_wR_factor_ref 0.1390 _refine_ls_hydrogen_treatment refall _refine_ls_number_reflns 3069 _refine_ls_number_parameters 140 _refine_ls_goodness_of_fit_ref 1.023 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[0.004Fo^2^ + 1.000\s^2^(Fo)]/(4Fo^2^)' _refine_ls_shift/su_max 0.0000 _refine_diff_density_max 1.28 _refine_diff_density_min -0.83 _refine_ls_extinction_method 'Larson (1970) Crystallographic Computing eq. 22' _refine_ls_extinction_coef 6.4(4) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.006 0.003 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; 'H' 'H' 0.000 0.000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; 'O' 'O' 0.017 0.010 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; 'I' 'I' -0.420 1.958 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; 'Te' 'Te' -0.474 1.812 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; #============================================================================== # ATOMIC COORDINATES AND THERMAL PARAMETERS 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 I1 I 0.79468(4) -0.10552(2) 0.89636(2) 0.0330(1) Uani 1.00 1 d . . . I2 I 0.15956(5) -0.10257(2) 0.67298(2) 0.0372(1) Uani 1.00 1 d . . . Te1 Te 0.47590(4) -0.10657(2) 0.78335(2) 0.0227(1) Uani 1.00 1 d . . . O1 O 0.4694(4) 0.1669(2) 0.8506(2) 0.0313(7) Uani 1.00 1 d . . . O2 O 0.6339(5) -0.0667(3) 0.6220(2) 0.0406(8) Uani 1.00 1 d . . . C1 C 0.5519(5) 0.0551(3) 0.7328(2) 0.0233(8) Uani 1.00 1 d . . . C2 C 0.5380(5) 0.1639(3) 0.7701(2) 0.0250(8) Uani 1.00 1 d . . . C3 C 0.5930(6) 0.2611(4) 0.7269(3) 0.032(1) Uani 1.00 1 d . . . C4 C 0.6641(6) 0.2482(4) 0.6468(3) 0.039(1) Uani 1.00 1 d . . . C5 C 0.6816(7) 0.1420(4) 0.6082(3) 0.037(1) Uani 1.00 1 d . . . C6 C 0.6265(5) 0.0445(3) 0.6517(2) 0.0275(9) Uani 1.00 1 d . . . C7 C 0.4539(6) 0.2768(3) 0.8912(3) 0.035(1) Uani 1.00 1 d . . . C8 C 0.7138(7) -0.0879(5) 0.5419(3) 0.040(1) Uani 1.00 1 d . . . C9 C 0.3226(6) -0.0563(4) 0.8881(3) 0.034(1) Uani 1.00 1 d . . . H1 H 0.5826(6) 0.3357(4) 0.7524(3) 0.038(1) Uiso 1.00 1 c . . . H2 H 0.7014(6) 0.3156(4) 0.6172(3) 0.047(2) Uiso 1.00 1 c . . . H3 H 0.7311(7) 0.1348(4) 0.5530(3) 0.045(1) Uiso 1.00 1 c . . . H4 H 0.4052(6) 0.2673(3) 0.9463(3) 0.042(1) Uiso 1.00 1 c . . . H5 H 0.3792(6) 0.3253(3) 0.8564(3) 0.042(1) Uiso 1.00 1 c . . . H6 H 0.5670(6) 0.3115(3) 0.8979(3) 0.042(1) Uiso 1.00 1 c . . . H7 H 0.6530(7) -0.0456(5) 0.4974(3) 0.048(2) Uiso 1.00 1 c . . . H8 H 0.8334(7) -0.0638(5) 0.5457(3) 0.048(2) Uiso 1.00 1 c . . . H9 H 0.7083(7) -0.1685(5) 0.5292(3) 0.048(2) Uiso 1.00 1 c . . . H10 H 0.3935(6) -0.0122(4) 0.9278(3) 0.041(1) Uiso 1.00 1 c . . . H11 H 0.2801(6) -0.1235(4) 0.9161(3) 0.041(1) Uiso 1.00 1 c . . . H12 H 0.2259(6) -0.0105(4) 0.8675(3) 0.041(1) Uiso 1.00 1 c . . . 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 I1 0.0334(3) 0.0302(2) 0.0351(2) 0.00246(9) -0.0018(1) 0.00511(9) I2 0.0402(3) 0.0325(2) 0.0380(2) -0.0094(1) -0.0077(2) 0.0046(1) Te1 0.0296(3) 0.0163(2) 0.0226(2) 0.00081(8) 0.0044(1) -0.00068(7) O1 0.046(2) 0.020(1) 0.029(1) -0.003(1) 0.010(1) -0.004(1) O2 0.062(2) 0.033(2) 0.028(1) -0.003(1) 0.019(1) -0.004(1) C1 0.028(2) 0.019(2) 0.023(1) -0.003(1) -0.001(1) 0.004(1) C2 0.023(2) 0.027(2) 0.025(2) -0.003(1) -0.002(1) 0.000(1) C3 0.038(2) 0.028(2) 0.030(2) -0.006(2) -0.003(2) 0.006(2) C4 0.042(3) 0.037(2) 0.037(2) -0.015(2) -0.000(2) 0.011(2) C5 0.049(3) 0.038(2) 0.025(2) -0.010(2) 0.005(2) 0.004(2) C6 0.032(2) 0.029(2) 0.023(2) -0.002(1) 0.005(1) -0.001(1) C7 0.044(3) 0.025(2) 0.036(2) -0.005(2) 0.005(2) -0.010(2) C8 0.038(3) 0.055(3) 0.027(2) 0.007(2) 0.010(2) -0.004(2) C9 0.039(2) 0.026(2) 0.037(2) -0.000(2) 0.012(2) -0.002(2) #============================================================================== _computing_data_collection 'PROCESS-AUTO' _computing_cell_refinement 'PROCESS-AUTO' _computing_data_reduction 'CrystalStructure' _computing_structure_solution 'SIR92' _computing_structure_refinement 'CRYSTALS' _computing_publication_material 'CrystalStructure Ver. 2.00' _computing_molecular_graphics ? #============================================================================== # MOLECULAR GEOMETRY _geom_special_details ; ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY ; loop_ _geom_bond_atom_site_label_1 _geom_bond_site_symmetry_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag I1 . Te1 . 2.9351(4) yes I2 . Te1 . 2.8976(4) yes Te1 . C1 . 2.109(3) yes Te1 . C9 . 2.115(4) yes O1 . C2 . 1.371(4) yes O1 . C7 . 1.420(4) yes O2 . C6 . 1.363(5) yes O2 . C8 . 1.424(5) yes C1 . C2 . 1.385(5) yes C1 . C6 . 1.405(5) yes C2 . C3 . 1.377(5) yes C3 . C4 . 1.381(6) yes C3 . H1 . 0.950 no C4 . C5 . 1.371(6) yes C4 . H2 . 0.950 no C5 . C6 . 1.382(6) yes C5 . H3 . 0.950 no C7 . H4 . 0.950 no C7 . H5 . 0.950 no C7 . H6 . 0.950 no C8 . H7 . 0.950 no C8 . H8 . 0.950 no C8 . H9 . 0.950 no C9 . H10 . 0.950 no C9 . H11 . 0.950 no C9 . H12 . 0.950 no loop_ _geom_angle_atom_site_label_1 _geom_angle_site_symmetry_1 _geom_angle_atom_site_label_2 _geom_angle_site_symmetry_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag I1 . Te1 . I2 . 178.77(1) yes I1 . Te1 . C1 . 89.2(1) yes I2 . Te1 . C1 . 90.0(1) yes I1 . Te1 . C9 . 90.43(13) yes I2 . Te1 . C9 . 88.83(13) yes C1 . Te1 . C9 . 102.15(15) yes C2 . O1 . C7 . 117.8(3) yes C6 . O2 . C8 . 118.7(3) yes Te1 . C1 . C2 . 128.1(3) yes Te1 . C1 . C6 . 112.5(3) yes C2 . C1 . C6 . 119.4(3) yes O1 . C2 . C1 . 116.1(3) yes O1 . C2 . C3 . 123.7(3) yes C1 . C2 . C3 . 120.2(3) yes C2 . C3 . C4 . 119.1(4) yes C2 . C3 . H1 . 120.1(2) no C4 . C3 . H1 . 120.8(2) no C3 . C4 . C5 . 122.4(4) yes C3 . C4 . H2 . 118.8(2) no C5 . C4 . H2 . 118.8(2) no C4 . C5 . C6 . 118.3(4) yes C4 . C5 . H3 . 121.3(2) no C6 . C5 . H3 . 120.4(2) no O2 . C6 . C1 . 114.0(3) yes O2 . C6 . C5 . 125.5(3) yes C1 . C6 . C5 . 120.5(4) yes O1 . C7 . H4 . 109.7(2) no O1 . C7 . H5 . 109.2(2) no H4 . C7 . H5 . 109.469 no O1 . C7 . H6 . 109.4(2) no H4 . C7 . H6 . 109.477(3) no H5 . C7 . H6 . 109.472(3) no O2 . C8 . H7 . 109.5(2) no O2 . C8 . H8 . 109.6(3) no H7 . C8 . H8 . 109.468(3) no O2 . C8 . H9 . 109.4(2) no H7 . C8 . H9 . 109.477 no H8 . C8 . H9 . 109.476(3) no Te1 . C9 . H10 . 109.17(13) no Te1 . C9 . H11 . 109.59(11) no H10 . C9 . H11 . 109.468 no Te1 . C9 . H12 . 109.66(13) no H10 . C9 . H12 . 109.472 no H11 . C9 . H12 . 109.472 no loop_ _geom_torsion_atom_site_label_1 _geom_torsion_site_symmetry_1 _geom_torsion_atom_site_label_2 _geom_torsion_site_symmetry_2 _geom_torsion_atom_site_label_3 _geom_torsion_site_symmetry_3 _geom_torsion_atom_site_label_4 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag I1 . Te1 . C1 . C2 . -77.5(6) yes I1 . Te1 . C1 . C6 . 101.7(5) yes I2 . Te1 . C1 . C2 . 101.5(6) yes I2 . Te1 . C1 . C6 . -79.2(5) yes C9 . Te1 . C1 . C2 . 12.7(8) yes C9 . Te1 . C1 . C6 . -168.0(5) yes C7 . O1 . C2 . C1 . 179.6(5) yes C7 . O1 . C2 . C3 . 0.3(8) yes C8 . O2 . C6 . C1 . -177.4(5) yes C8 . O2 . C6 . C5 . 3.9(9) yes Te1 . C1 . C2 . O1 . 1.4(5) yes Te1 . C1 . C2 . C3 . -179.3(3) yes C6 . C1 . C2 . O1 . -177.8(4) yes C6 . C1 . C2 . C3 . 1.6(8) yes Te1 . C1 . C6 . O2 . 0.3(5) yes Te1 . C1 . C6 . C5 . 179.0(4) yes C2 . C1 . C6 . O2 . 179.6(4) yes C2 . C1 . C6 . C5 . -1.6(8) yes O1 . C2 . C3 . C4 . 178.5(4) yes C1 . C2 . C3 . C4 . -0.8(8) yes C2 . C3 . C4 . C5 . 0.2(8) yes C3 . C4 . C5 . C6 . -0.3(9) yes C4 . C5 . C6 . O2 . 179.6(5) yes C4 . C5 . C6 . C1 . 1.0(8) yes loop_ _geom_contact_atom_site_label_1 _geom_contact_site_symmetry_1 _geom_contact_atom_site_label_2 _geom_contact_site_symmetry_2 _geom_contact_distance _geom_contact_publ_flag I1 . Te1 . 2.9351(4) yes I1 . Te1 4_545 4.0177(4) yes I1 . C1 . 3.591(4) yes I1 . C7 3_647 3.981(4) yes I1 . C7 4_555 3.976(4) yes I1 . C9 . 3.631(5) yes I1 . C9 2_657 3.957(4) yes I1 . C9 4_545 3.902(4) yes I1 . H4 2_657 3.466(4) no I1 . H4 3_647 3.588(4) no I1 . H5 4_555 3.353(4) no I1 . H6 3_647 3.455(4) no I1 . H6 4_555 3.968(4) no I1 . H10 . 3.288(5) no I1 . H10 2_657 3.408(4) no I1 . H11 . 3.941(5) no I1 . H11 1_655 3.697(5) no I1 . H11 2_657 3.982(4) no I1 . H11 4_545 3.137(4) no I1 . H12 1_655 3.500(5) no I1 . H12 2_657 3.905(4) no I2 . Te1 . 2.8976(4) yes I2 . Te1 4_445 4.0344(4) yes I2 . O2 . 3.744(3) yes I2 . O2 4_445 3.893(3) yes I2 . C1 . 3.583(4) yes I2 . C6 . 3.958(4) yes I2 . C8 1_455 3.887(5) yes I2 . C9 . 3.552(4) yes I2 . H1 4_455 3.370(4) no I2 . H2 4_455 3.434(5) no I2 . H3 2_656 3.651(4) no I2 . H7 2_656 3.494(5) no I2 . H8 1_455 3.140(5) no I2 . H8 2_656 3.896(5) no I2 . H9 4_445 3.481(5) no I2 . H11 . 3.852(4) no I2 . H12 . 3.218(4) no Te1 . O1 . 3.318(3) yes Te1 . O2 . 2.853(3) yes Te1 . C1 . 2.109(3) yes Te1 . C2 . 3.158(4) yes Te1 . C6 . 2.947(4) yes Te1 . C9 . 2.115(4) yes Te1 . H10 . 2.588(4) no Te1 . H11 . 2.593(4) no Te1 . H12 . 2.594(4) no O1 . C1 . 2.339(4) yes O1 . C2 . 1.371(4) yes O1 . C2 4_455 3.974(5) yes O1 . C3 . 2.423(5) yes O1 . C3 4_455 3.482(5) yes O1 . C4 . 3.661(5) yes O1 . C4 4_455 3.970(5) yes O1 . C6 . 3.633(4) yes O1 . C7 . 1.420(4) yes O1 . C7 4_555 3.769(6) yes O1 . C9 . 2.871(5) yes O1 . H1 . 2.633(5) no O1 . H1 4_455 3.259(5) no O1 . H4 . 1.957(4) no O1 . H4 4_555 3.657(6) no O1 . H5 . 1.951(5) no O1 . H5 4_555 3.114(6) no O1 . H6 . 1.954(4) no O1 . H6 4_455 3.183(5) no O1 . H10 . 2.465(5) no O1 . H10 2_657 3.973(5) no O1 . H11 . 3.795(5) no O1 . H12 . 2.777(5) no O2 . C1 . 2.322(4) yes O2 . C2 . 3.603(5) yes O2 . C4 . 3.653(6) yes O2 . C5 . 2.441(5) yes O2 . C6 . 1.363(5) yes O2 . C8 . 1.424(5) yes O2 . C8 2_656 4.012(6) yes O2 . H3 . 2.670(5) no O2 . H3 2_656 3.885(6) no O2 . H7 . 1.957(5) no O2 . H7 2_656 3.089(6) no O2 . H8 . 1.958(5) no O2 . H9 . 1.956(5) no C1 . C2 . 1.385(5) yes C1 . C3 . 2.394(5) yes C1 . C4 . 2.746(5) yes C1 . C4 4_455 3.911(6) yes C1 . C5 . 2.420(5) yes C1 . C6 . 1.405(5) yes C1 . C7 . 3.639(5) yes C1 . C8 . 3.642(5) yes C1 . C9 . 3.286(5) yes C1 . H1 . 3.252(5) no C1 . H1 4_455 3.806(6) no C1 . H2 . 3.696(5) no C1 . H2 4_455 3.488(6) no C1 . H3 . 3.280(5) no C1 . H5 . 3.907(5) no C1 . H5 4_555 3.375(6) no C1 . H6 . 3.905(5) no C1 . H7 . 3.934(5) no C1 . H7 2_656 3.840(6) no C1 . H8 . 3.917(5) no C1 . H10 . 3.386(5) no C1 . H12 . 3.387(5) no C2 . C3 . 1.377(5) yes C2 . C3 4_455 3.530(6) yes C2 . C4 . 2.378(5) yes C2 . C4 4_455 3.513(6) yes C2 . C5 . 2.787(5) yes C2 . C6 . 2.410(5) yes C2 . C7 . 2.391(5) yes C2 . C7 4_555 3.679(6) yes C2 . C9 . 3.562(6) yes C2 . H1 . 2.027(5) no C2 . H1 4_455 3.462(6) no C2 . H2 . 3.231(5) no C2 . H2 4_455 3.429(6) no C2 . H3 . 3.738(5) no C2 . H4 . 3.179(5) no C2 . H4 4_555 3.911(6) no C2 . H5 . 2.612(5) no C2 . H5 4_555 2.875(6) no C2 . H6 . 2.613(5) no C2 . H10 . 3.391(5) no C2 . H12 . 3.496(6) no C3 . C3 4_455 3.8096(6) yes C3 . C3 4_555 3.8096(6) yes C3 . C4 . 1.381(6) yes C3 . C4 4_455 3.446(6) yes C3 . C5 . 2.412(6) yes C3 . C5 4_455 3.738(7) yes C3 . C6 . 2.768(6) yes C3 . C7 . 2.801(6) yes C3 . C7 4_555 3.697(6) yes C3 . H1 . 0.950 no C3 . H1 4_555 3.890(2) no C3 . H2 . 2.018(6) no C3 . H2 4_455 3.486(6) no C3 . H3 . 3.271(6) no C3 . H3 4_455 3.963(6) no C3 . H4 . 3.739(6) no C3 . H5 . 2.733(6) no C3 . H5 4_555 3.068(6) no C3 . H6 . 2.727(6) no C3 . H12 4_555 3.722(6) no C4 . C4 4_455 3.8013(2) yes C4 . C4 4_555 3.8013(2) yes C4 . C5 . 1.371(6) yes C4 . C5 4_455 3.904(7) yes C4 . C6 . 2.364(6) yes C4 . C8 3_656 3.632(6) yes C4 . H1 . 2.038(6) no C4 . H1 4_555 3.651(6) no C4 . H2 . 0.950 no C4 . H2 4_455 3.6056(19) no C4 . H3 . 2.034(6) no C4 . H3 4_455 3.794(7) no C4 . H5 4_555 3.679(6) no C4 . H7 2_656 3.979(7) no C4 . H7 3_656 3.578(6) no C4 . H8 3_656 3.688(6) no C4 . H9 2_656 3.963(7) no C4 . H9 3_656 3.083(6) no C5 . C6 . 1.382(6) yes C5 . C8 . 2.853(7) yes C5 . C8 2_656 3.782(7) yes C5 . C8 3_656 3.983(6) yes C5 . H1 . 3.266(6) no C5 . H1 4_555 3.719(6) no C5 . H2 . 2.009(6) no C5 . H2 4_455 3.692(7) no C5 . H2 4_555 3.978(7) no C5 . H3 . 0.950 no C5 . H7 . 2.763(6) no C5 . H7 2_656 3.172(7) no C5 . H8 . 2.822(7) no C5 . H9 . 3.787(7) no C5 . H9 2_656 3.596(7) no C5 . H9 3_656 3.183(6) no C6 . C8 . 2.397(6) yes C6 . C8 2_656 3.918(6) yes C6 . H1 . 3.718(6) no C6 . H1 4_555 3.993(6) no C6 . H2 . 3.221(5) no C6 . H2 4_455 3.632(6) no C6 . H3 . 2.035(5) no C6 . H5 4_555 3.942(6) no C6 . H7 . 2.622(5) no C6 . H7 2_656 3.079(6) no C6 . H8 . 2.631(6) no C6 . H9 . 3.178(6) no C6 . H9 2_656 3.978(6) no C7 . C7 4_455 3.8509(13) yes C7 . C7 4_555 3.8509(13) yes C7 . C9 . 3.964(6) yes C7 . H1 . 2.492(6) no C7 . H1 4_455 3.717(6) no C7 . H4 . 0.950 no C7 . H4 4_555 3.5401(11) no C7 . H5 . 0.950 no C7 . H5 4_555 3.501(3) no C7 . H6 . 0.950 no C7 . H6 4_455 3.118(3) no C7 . H10 . 3.410(6) no C7 . H11 2_657 3.957(6) no C7 . H11 3_557 3.716(6) no C7 . H12 . 3.747(6) no C7 . H12 4_555 3.422(6) no C8 . C8 2_656 4.00(1) yes C8 . H2 3_646 2.803(6) no C8 . H3 . 2.572(7) no C8 . H3 2_656 3.676(7) no C8 . H3 3_646 3.548(6) no C8 . H7 . 0.950 no C8 . H7 2_656 3.22(1) no C8 . H8 . 0.950 no C8 . H9 . 0.950 no C9 . H1 4_455 3.730(6) no C9 . H4 . 3.880(6) no C9 . H4 3_547 3.749(6) no C9 . H6 4_455 3.430(6) no C9 . H10 . 0.950 no C9 . H10 2_657 3.599(9) no C9 . H11 . 0.950 no C9 . H12 . 0.950 no H1 . H2 . 2.325(6) no H1 . H2 4_455 3.919(6) no H1 . H3 4_455 4.021(6) no H1 . H4 . 3.433(6) no H1 . H4 4_555 3.987(6) no H1 . H5 . 2.280(6) no H1 . H5 4_555 3.292(6) no H1 . H6 . 2.280(6) no H1 . H12 4_555 2.877(6) no H2 . H3 . 2.322(6) no H2 . H3 4_455 3.718(7) no H2 . H7 3_656 2.662(6) no H2 . H8 3_656 2.886(6) no H2 . H9 3_656 2.403(6) no H3 . H7 . 2.317(7) no H3 . H7 2_656 3.165(7) no H3 . H7 3_656 3.871(7) no H3 . H8 . 2.419(7) no H3 . H8 2_756 3.790(7) no H3 . H8 3_656 3.818(7) no H3 . H9 . 3.515(7) no H3 . H9 2_656 3.550(7) no H3 . H9 3_656 2.648(6) no H4 . H4 4_455 3.8219(8) no H4 . H4 4_555 3.8219(8) no H4 . H5 . 1.551 no H4 . H6 . 1.55134(5) no H4 . H6 4_455 2.802(2) no H4 . H10 . 3.232(6) no H4 . H10 2_657 3.814(6) no H4 . H10 3_557 3.969(6) no H4 . H11 2_657 3.552(7) no H4 . H11 3_557 2.889(6) no H4 . H12 . 3.668(6) no H4 . H12 3_557 4.011(6) no H4 . H12 4_555 3.937(6) no H5 . H6 . 1.55132(7) no H5 . H6 4_455 2.940(4) no H5 . H11 3_557 3.818(6) no H5 . H12 4_555 3.390(6) no H6 . H10 . 3.987(6) no H6 . H10 4_555 3.410(6) no H6 . H11 2_657 3.754(6) no H6 . H11 4_555 3.946(6) no H6 . H12 4_555 2.641(6) no H7 . H7 2_656 2.56(1) no H7 . H8 . 1.55137(6) no H7 . H8 2_656 3.94(1) no H7 . H9 . 1.551 no H7 . H9 2_656 3.70(1) no H8 . H8 2_756 3.30(1) no H8 . H9 . 1.551 no H10 . H10 2_657 2.726(9) no H10 . H11 . 1.551 no H10 . H11 2_657 3.740(9) no H10 . H12 . 1.55136(6) no H11 . H12 . 1.551 no #============================================================================== # Additional structures and associated data_? identifiers # should be added at this point if there is more than one # structure analysis in the CIF. #============================================================================== # End of CIF #============================================================================== data__EtPhiTeCl2_ _database_code_CSD 195253 _audit_creation_date '2002-10-07' _audit_creation_method 'by CrystalStructure v2.00' _audit_update_record ? #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C10 H14 Cl2 O2 Te ' _chemical_formula_moiety 'C10 H14 Cl2 O2 Te ' _chemical_formula_weight 364.73 _chemical_melting_point ? #============================================================================== # CRYSTAL DATA _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'Pbca' _symmetry_Int_Tables_number 61 loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' '-x,-y,-z' '-x+1/2,y+1/2,z' 'x+1/2,-y+1/2,-z' 'x,-y+1/2,z+1/2' '-x,y+1/2,-z+1/2' '-x+1/2,-y,z+1/2' 'x+1/2,y,-z+1/2' #------------------------------------------------------------------------------ _cell_length_a 6.7317(2) _cell_length_b 15.2528(3) _cell_length_c 25.9327(5) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 2662.70(9) _cell_formula_units_Z 8 _cell_measurement_reflns_used 34332 _cell_measurement_theta_min 1.6 _cell_measurement_theta_max 27.4 _cell_measurement_temperature 173.1 #------------------------------------------------------------------------------ _exptl_crystal_description 'block' _exptl_crystal_colour 'colorless' _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.15 _exptl_crystal_density_diffrn 1.819 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_absorpt_coefficient_mu 2.615 _exptl_absorpt_correction_type none #============================================================================== # EXPERIMENTAL DATA _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.7107 _diffrn_measurement_device_type 'Rigaku RAXIS-RAPID' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 10.00 _diffrn_reflns_number 23299 _diffrn_reflns_av_R_equivalents 0.024 _diffrn_reflns_theta_max 27.43 _diffrn_measured_fraction_theta_max 0.9997 _diffrn_reflns_theta_full 27.50 _diffrn_measured_fraction_theta_full 0.9954 _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_l_min -33 _diffrn_reflns_limit_l_max 33 #============================================================================== # REFINEMENT DATA _refine_special_details ; Refinement using reflections with F^2^ > 3.0 sigma(F^2^). The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 3467 _reflns_number_gt 2542 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0200 _refine_ls_wR_factor_ref 0.0710 _refine_ls_hydrogen_treatment refall _refine_ls_number_reflns 2542 _refine_ls_number_parameters 150 _refine_ls_goodness_of_fit_ref 1.004 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[0.001Fo^2^ + 1.000\s^2^(Fo)]/(4Fo^2^)' _refine_ls_shift/su_max 0.0000 _refine_diff_density_max 0.98 _refine_diff_density_min -0.35 _refine_ls_extinction_method none _refine_ls_extinction_coef ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.006 0.003 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; 'H' 'H' 0.000 0.000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; 'O' 'O' 0.017 0.010 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; 'Cl' 'Cl' 0.174 0.200 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; 'Te' 'Te' -0.474 1.812 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; #============================================================================== # ATOMIC COORDINATES AND THERMAL PARAMETERS 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 Te1 Te 0.54897(2) 0.48607(1) 0.59080(1) 0.02478(6) Uani 1.00 1 d . . . Cl1 Cl 0.4743(1) 0.57150(4) 0.67165(3) 0.0383(2) Uani 1.00 1 d . . . Cl2 Cl 0.6673(1) 0.39545(5) 0.51619(2) 0.0409(2) Uani 1.00 1 d . . . O1 O 0.8821(3) 0.4241(1) 0.67226(7) 0.0373(5) Uani 1.00 1 d . . . O2 O 0.2830(3) 0.3365(1) 0.59960(7) 0.0355(5) Uani 1.00 1 d . . . C1 C 0.5850(4) 0.3740(1) 0.63680(9) 0.0250(5) Uani 1.00 1 d . . . C2 C 0.7445(4) 0.3600(2) 0.67024(8) 0.0277(5) Uani 1.00 1 d . . . C3 C 0.7511(5) 0.2820(2) 0.69830(9) 0.0337(6) Uani 1.00 1 d . . . C4 C 0.6000(5) 0.2218(2) 0.6930(1) 0.0354(7) Uani 1.00 1 d . . . C5 C 0.4383(4) 0.2350(2) 0.66075(9) 0.0326(7) Uani 1.00 1 d . . . C6 C 0.4325(4) 0.3126(2) 0.63213(9) 0.0280(6) Uani 1.00 1 d . . . C7 C 1.0366(4) 0.4167(2) 0.7102(1) 0.0426(8) Uani 1.00 1 d . . . C8 C 0.1318(5) 0.2733(2) 0.5878(1) 0.0390(8) Uani 1.00 1 d . . . C9 C 0.8341(4) 0.5487(2) 0.58824(9) 0.0336(6) Uani 1.00 1 d . . . C10 C 0.8282(5) 0.6224(2) 0.5494(1) 0.0520(9) Uani 1.00 1 d . . . H1 H 0.8597(5) 0.2706(2) 0.72074(9) 0.040(1) Uiso 1.00 1 c . . . H2 H 0.6062(5) 0.1690(2) 0.7124(1) 0.043(1) Uiso 1.00 1 c . . . H3 H 0.3348(4) 0.1929(2) 0.65810(9) 0.039(1) Uiso 1.00 1 c . . . H4 H 1.1234(4) 0.4656(2) 0.7076(1) 0.051(1) Uiso 1.00 1 c . . . H5 H 0.9791(4) 0.4154(2) 0.7436(1) 0.051(1) Uiso 1.00 1 c . . . H6 H 1.1094(4) 0.3642(2) 0.7045(1) 0.051(1) Uiso 1.00 1 c . . . H7 H 0.1901(5) 0.2233(2) 0.5720(1) 0.047(1) Uiso 1.00 1 c . . . H8 H 0.0378(5) 0.2987(2) 0.5649(1) 0.047(1) Uiso 1.00 1 c . . . H9 H 0.0670(5) 0.2563(2) 0.6188(1) 0.047(1) Uiso 1.00 1 c . . . H10 H 0.8670(4) 0.5709(2) 0.62140(9) 0.040(1) Uiso 1.00 1 c . . . H11 H 0.9318(4) 0.5074(2) 0.57777(9) 0.040(1) Uiso 1.00 1 c . . . H12 H 0.9478(5) 0.6553(2) 0.5511(1) 0.063(1) Uiso 1.00 1 c . . . H13 H 0.7188(5) 0.6593(2) 0.5574(1) 0.063(1) Uiso 1.00 1 c . . . H14 H 0.8124(5) 0.5993(2) 0.5156(1) 0.063(1) Uiso 1.00 1 c . . . 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 Te1 0.0243(1) 0.0252(1) 0.0248(1) 0.00007(6) -0.00348(5) 0.00322(5) Cl1 0.0478(4) 0.0281(3) 0.0390(3) 0.0048(3) 0.0075(3) -0.0023(3) Cl2 0.0527(4) 0.0448(4) 0.0252(3) 0.0051(3) -0.0042(3) -0.0045(2) O1 0.031(1) 0.044(1) 0.0372(9) -0.0015(9) -0.0127(8) 0.0046(8) O2 0.033(1) 0.034(1) 0.0398(9) -0.0084(8) -0.0091(8) 0.0036(7) C1 0.029(1) 0.024(1) 0.022(1) 0.0037(9) 0.0000(9) -0.0002(9) C2 0.029(1) 0.031(1) 0.0232(9) 0.006(1) 0.0000(9) -0.0030(9) C3 0.040(1) 0.036(1) 0.025(1) 0.015(1) 0.001(1) 0.003(1) C4 0.050(2) 0.028(1) 0.028(1) 0.012(1) 0.006(1) 0.004(1) C5 0.041(2) 0.025(1) 0.032(1) -0.000(1) 0.007(1) -0.000(1) C6 0.031(1) 0.025(1) 0.028(1) 0.0029(9) 0.0008(9) -0.004(1) C7 0.031(2) 0.063(2) 0.035(1) 0.002(1) -0.012(1) -0.002(1) C8 0.034(2) 0.041(2) 0.042(1) -0.010(1) -0.002(1) -0.006(1) C9 0.030(1) 0.039(1) 0.032(1) -0.005(1) -0.000(1) -0.003(1) C10 0.038(2) 0.063(2) 0.055(2) -0.018(2) -0.002(1) 0.021(2) #============================================================================== _computing_data_collection 'PROCESS-AUTO' _computing_cell_refinement 'PROCESS-AUTO' _computing_data_reduction 'CrystalStructure' _computing_structure_solution 'SIR92' _computing_structure_refinement 'CRYSTALS' _computing_publication_material 'CrystalStructure Ver. 2.00' _computing_molecular_graphics ? #============================================================================== # MOLECULAR GEOMETRY _geom_special_details ; ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY ; loop_ _geom_bond_atom_site_label_1 _geom_bond_site_symmetry_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Te1 . Cl1 . 2.5193(7) yes Te1 . Cl2 . 2.5078(6) yes Te1 . C1 . 2.098(2) yes Te1 . C9 . 2.145(3) yes O1 . C2 . 1.348(3) yes O1 . C7 . 1.436(3) yes O2 . C6 . 1.363(3) yes O2 . C8 . 1.434(3) yes C1 . C2 . 1.397(3) yes C1 . C6 . 1.395(3) yes C2 . C3 . 1.396(3) yes C3 . C4 . 1.377(4) yes C3 . H1 . 0.950 no C4 . C5 . 1.388(4) yes C4 . H2 . 0.950 no C5 . C6 . 1.397(3) yes C5 . H3 . 0.950 no C7 . H4 . 0.950 no C7 . H5 . 0.950 no C7 . H6 . 0.950 no C8 . H7 . 0.950 no C8 . H8 . 0.950 no C8 . H9 . 0.950 no C9 . C10 . 1.509(4) yes C9 . H10 . 0.950 no C9 . H11 . 0.950 no C10 . H12 . 0.950 no C10 . H13 . 0.950 no C10 . H14 . 0.950 no loop_ _geom_angle_atom_site_label_1 _geom_angle_site_symmetry_1 _geom_angle_atom_site_label_2 _geom_angle_site_symmetry_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag Cl1 . Te1 . Cl2 . 172.12(2) yes Cl1 . Te1 . C1 . 88.34(6) yes Cl2 . Te1 . C1 . 87.31(6) yes Cl1 . Te1 . C9 . 88.49(7) yes Cl2 . Te1 . C9 . 86.41(7) yes C1 . Te1 . C9 . 106.1(1) yes C2 . O1 . C7 . 117.8(2) yes C6 . O2 . C8 . 118.5(2) yes Te1 . C1 . C2 . 124.50(18) yes Te1 . C1 . C6 . 114.39(17) yes C2 . C1 . C6 . 121.1(2) yes O1 . C2 . C1 . 116.2(2) yes O1 . C2 . C3 . 125.2(2) yes C1 . C2 . C3 . 118.6(2) yes C2 . C3 . C4 . 119.5(2) yes C2 . C3 . H1 . 119.94(17) no C4 . C3 . H1 . 120.51(15) no C3 . C4 . C5 . 122.9(2) yes C3 . C4 . H2 . 118.72(15) no C5 . C4 . H2 . 118.42(16) no C4 . C5 . C6 . 117.7(3) yes C4 . C5 . H3 . 121.36(16) no C6 . C5 . H3 . 120.90(16) no O2 . C6 . C1 . 114.7(2) yes O2 . C6 . C5 . 125.2(2) yes C1 . C6 . C5 . 120.1(2) yes O1 . C7 . H4 . 109.53(16) no O1 . C7 . H5 . 109.37(15) no H4 . C7 . H5 . 109.471 no O1 . C7 . H6 . 109.52(16) no H4 . C7 . H6 . 109.473 no H5 . C7 . H6 . 109.473 no O2 . C8 . H7 . 109.76(15) no O2 . C8 . H8 . 109.44(14) no H7 . C8 . H8 . 109.478 no O2 . C8 . H9 . 109.20(13) no H7 . C8 . H9 . 109.471 no H8 . C8 . H9 . 109.469 no Te1 . C9 . C10 . 109.2(2) yes Te1 . C9 . H10 . 109.80(6) no C10 . C9 . H10 . 110.20(16) no Te1 . C9 . H11 . 109.43(8) no C10 . C9 . H11 . 108.72(18) no H10 . C9 . H11 . 109.465 no C9 . C10 . H12 . 109.91(16) no C9 . C10 . H13 . 108.46(18) no H12 . C10 . H13 . 109.475 no C9 . C10 . H14 . 110.04(16) no H12 . C10 . H14 . 109.473 no H13 . C10 . H14 . 109.471 no loop_ _geom_torsion_atom_site_label_1 _geom_torsion_site_symmetry_1 _geom_torsion_atom_site_label_2 _geom_torsion_site_symmetry_2 _geom_torsion_atom_site_label_3 _geom_torsion_site_symmetry_3 _geom_torsion_atom_site_label_4 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag Cl1 . Te1 . C1 . C2 . -71.0(4) yes Cl1 . Te1 . C1 . C6 . 108.2(3) yes Cl2 . Te1 . C1 . C2 . 102.4(4) yes Cl2 . Te1 . C1 . C6 . -78.3(3) yes C9 . Te1 . C1 . C2 . 16.9(5) yes C9 . Te1 . C1 . C6 . -163.8(4) yes Cl1 . Te1 . C9 . C10 . -100.6(4) yes Cl2 . Te1 . C9 . C10 . 85.4(3) yes C1 . Te1 . C9 . C10 . 171.6(4) yes C7 . O1 . C2 . C1 . 173.3(3) yes C7 . O1 . C2 . C3 . -7.3(6) yes C8 . O2 . C6 . C1 . 172.9(3) yes C8 . O2 . C6 . C5 . -9.0(6) yes Te1 . C1 . C2 . O1 . 0.1(3) yes Te1 . C1 . C2 . C3 . -179.4(2) yes C6 . C1 . C2 . O1 . -179.1(3) yes C6 . C1 . C2 . C3 . 1.4(5) yes Te1 . C1 . C6 . O2 . -1.7(3) yes Te1 . C1 . C6 . C5 . -179.9(2) yes C2 . C1 . C6 . O2 . 177.6(3) yes C2 . C1 . C6 . C5 . -0.6(5) yes O1 . C2 . C3 . C4 . 179.5(3) yes C1 . C2 . C3 . C4 . -1.1(5) yes C2 . C3 . C4 . C5 . -0.1(5) yes C3 . C4 . C5 . C6 . 0.9(5) yes C4 . C5 . C6 . O2 . -178.5(3) yes C4 . C5 . C6 . C1 . -0.5(5) yes loop_ _geom_contact_atom_site_label_1 _geom_contact_site_symmetry_1 _geom_contact_atom_site_label_2 _geom_contact_site_symmetry_2 _geom_contact_distance _geom_contact_publ_flag Te1 . Cl1 . 2.5193(7) yes Te1 . Cl2 . 2.5078(6) yes Te1 . Cl2 2_666 3.6171(7) yes Te1 . O1 . 3.2225(18) yes Te1 . O2 . 2.9093(19) yes Te1 . C1 . 2.098(2) yes Te1 . C2 . 3.110(2) yes Te1 . C6 . 2.961(3) yes Te1 . C9 . 2.145(3) yes Te1 . C10 . 3.001(3) yes Te1 . H10 . 2.624(3) no Te1 . H11 . 2.619(3) no Te1 . H13 . 3.007(3) no Te1 . H14 . 3.151(3) no Cl1 . O1 . 3.548(2) yes Cl1 . C1 . 3.231(2) yes Cl1 . C9 . 3.266(3) yes Cl1 . H1 3_655 3.478(2) no Cl1 . H2 3_655 3.361(3) no Cl1 . H2 6_656 3.399(3) no Cl1 . H3 3_555 2.808(3) no Cl1 . H4 1_455 3.009(3) no Cl1 . H5 8_456 3.240(3) no Cl1 . H9 3_555 3.147(3) no Cl1 . H10 . 2.947(3) no Cl2 . O2 . 3.490(2) yes Cl2 . C1 . 3.193(2) yes Cl2 . C6 . 3.625(3) yes Cl2 . C9 . 3.197(3) yes Cl2 . H7 4_556 2.923(3) no Cl2 . H8 1_655 3.161(3) no Cl2 . H11 . 2.939(3) no Cl2 . H12 2_766 3.218(4) no Cl2 . H13 2_666 3.331(3) no Cl2 . H14 . 3.259(3) no Cl2 . H14 2_666 3.335(3) no Cl2 . H14 2_766 3.599(3) no O1 . O2 1_655 3.552(3) yes O1 . C1 . 2.330(3) yes O1 . C2 . 1.348(3) yes O1 . C3 . 2.436(3) yes O1 . C6 . 3.625(3) yes O1 . C7 . 1.436(3) yes O1 . C8 1_655 3.593(4) yes O1 . C9 . 2.909(3) yes O1 . H1 . 2.662(3) no O1 . H4 . 1.969(3) no O1 . H4 8_456 3.626(3) no O1 . H5 . 1.967(3) no O1 . H5 8_456 3.484(3) no O1 . H6 . 1.969(3) no O1 . H8 1_655 3.537(3) no O1 . H9 1_655 3.166(4) no O1 . H10 . 2.600(3) no O1 . H11 . 2.780(3) no O2 . C1 . 2.322(3) yes O2 . C2 . 3.624(3) yes O2 . C5 . 2.450(3) yes O2 . C6 . 1.363(3) yes O2 . C7 1_455 3.532(4) yes O2 . C8 . 1.434(3) yes O2 . H3 . 2.687(3) no O2 . H4 1_455 3.588(4) no O2 . H6 1_455 2.991(4) no O2 . H7 . 1.970(3) no O2 . H8 . 1.966(3) no O2 . H9 . 1.963(3) no O2 . H11 1_455 3.565(4) no O2 . H12 3_645 3.536(4) no O2 . H14 2_666 3.210(3) no C1 . C2 . 1.397(3) yes C1 . C3 . 2.401(3) yes C1 . C4 . 2.744(4) yes C1 . C5 . 2.420(4) yes C1 . C6 . 1.395(3) yes C1 . C9 . 3.391(4) yes C1 . H1 . 3.263(3) no C1 . H3 . 3.282(4) no C1 . H5 8_456 3.244(4) no C1 . H10 . 3.575(4) no C1 . H11 . 3.455(4) no C2 . C3 . 1.396(3) yes C2 . C4 . 2.396(4) yes C2 . C5 . 2.818(4) yes C2 . C6 . 2.431(4) yes C2 . C7 . 2.385(4) yes C2 . C7 8_456 3.510(4) yes C2 . C8 1_655 3.622(4) yes C2 . C9 . 3.629(4) yes C2 . H1 . 2.043(3) no C2 . H2 . 3.248(4) no C2 . H4 . 3.168(4) no C2 . H5 . 2.613(4) no C2 . H5 8_456 2.982(4) no C2 . H6 . 2.613(4) no C2 . H6 8_456 3.373(3) no C2 . H8 1_655 3.498(4) no C2 . H9 1_655 3.000(4) no C2 . H10 . 3.554(4) no C2 . H11 . 3.521(4) no C3 . C4 . 1.377(4) yes C3 . C5 . 2.428(4) yes C3 . C6 . 2.786(4) yes C3 . C7 . 2.830(4) yes C3 . C7 8_456 3.456(4) yes C3 . H1 . 0.950 no C3 . H1 8_456 3.374(3) no C3 . H2 . 2.014(4) no C3 . H3 . 3.284(4) no C3 . H5 . 2.806(4) no C3 . H5 8_456 3.124(4) no C3 . H6 . 2.723(4) no C3 . H6 8_456 2.973(4) no C3 . H9 1_655 2.988(4) no C4 . C5 . 1.388(4) yes C4 . C6 . 2.384(4) yes C4 . H1 . 2.031(4) no C4 . H1 8_456 2.858(4) no C4 . H2 . 0.950 no C4 . H3 . 2.050(4) no C4 . H5 8_456 3.475(4) no C4 . H6 8_456 3.432(4) no C4 . H10 3_645 2.967(4) no C5 . C6 . 1.397(3) yes C5 . C8 . 2.860(4) yes C5 . H1 . 3.280(4) no C5 . H1 8_456 3.165(3) no C5 . H2 . 2.021(4) no C5 . H3 . 0.950 no C5 . H6 1_455 3.174(4) no C5 . H7 . 2.849(4) no C5 . H9 . 2.746(4) no C5 . H10 3_645 3.005(4) no C5 . H12 3_645 3.186(4) no C6 . C8 . 2.403(4) yes C6 . H2 . 3.239(4) no C6 . H3 . 2.053(3) no C6 . H5 8_456 3.597(4) no C6 . H6 1_455 2.979(4) no C6 . H7 . 2.635(4) no C6 . H8 . 3.185(4) no C6 . H9 . 2.629(4) no C6 . H12 3_645 3.289(4) no C7 . H1 . 2.541(4) no C7 . H1 8_556 3.592(4) no C7 . H4 . 0.950 no C7 . H4 8_456 3.584(3) no C7 . H5 . 0.950 no C7 . H5 8_556 3.210(2) no C7 . H6 . 0.950 no C7 . H9 1_655 3.413(4) no C7 . H10 . 3.484(4) no C8 . H3 . 2.588(4) no C8 . H6 1_455 3.333(4) no C8 . H7 . 0.950 no C8 . H8 . 0.950 no C8 . H9 . 0.950 no C8 . H12 3_645 3.486(5) no C8 . H13 3_545 3.036(5) no C8 . H14 2_666 3.333(4) no C9 . C10 . 1.509(4) yes C9 . H3 3_655 3.617(4) no C9 . H10 . 0.950 no C9 . H11 . 0.950 no C9 . H12 . 2.038(4) no C9 . H13 . 2.021(4) no C9 . H14 . 2.040(4) no C10 . H8 2_666 3.325(4) no C10 . H10 . 2.042(4) no C10 . H11 . 2.025(4) no C10 . H12 . 0.950 no C10 . H13 . 0.950 no C10 . H14 . 0.950 no H1 . H2 . 2.316(4) no H1 . H2 8_556 2.858(4) no H1 . H3 8_556 3.362(3) no H1 . H4 . 3.480(4) no H1 . H5 . 2.423(4) no H1 . H5 8_456 3.506(4) no H1 . H6 . 2.245(4) no H1 . H6 8_456 2.938(4) no H1 . H9 1_655 2.998(4) no H2 . H3 . 2.335(4) no H2 . H4 3_645 3.468(5) no H2 . H10 3_645 2.799(4) no H3 . H6 1_455 3.253(4) no H3 . H7 . 2.479(4) no H3 . H8 . 3.528(4) no H3 . H9 . 2.286(4) no H3 . H10 3_645 2.898(4) no H3 . H12 3_645 3.188(4) no H4 . H5 . 1.551 no H4 . H5 8_556 2.815(3) no H4 . H6 . 1.551 no H4 . H10 . 3.248(4) no H5 . H5 8_456 3.3821(6) no H5 . H5 8_556 3.3821(6) no H5 . H6 . 1.551 no H5 . H6 8_456 2.934(3) no H6 . H9 1_655 2.781(4) no H7 . H8 . 1.551 no H7 . H9 . 1.551 no H7 . H12 3_645 2.704(5) no H7 . H13 3_545 2.945(5) no H7 . H14 2_666 3.534(4) no H8 . H9 . 1.551 no H8 . H11 1_455 3.280(4) no H8 . H12 2_666 3.091(4) no H8 . H13 2_666 3.627(4) no H8 . H13 3_545 2.746(5) no H8 . H14 2_666 2.793(4) no H9 . H13 3_545 2.902(5) no H10 . H11 . 1.551 no H10 . H12 . 2.297(4) no H10 . H13 . 2.360(4) no H10 . H14 . 2.801(4) no H11 . H12 . 2.361(4) no H11 . H13 . 2.775(5) no H11 . H14 . 2.281(4) no H11 . H14 2_766 3.389(5) no H12 . H13 . 1.551 no H12 . H14 . 1.551 no H13 . H14 . 1.551 no #============================================================================== # Additional structures and associated data_? identifiers # should be added at this point if there is more than one # structure analysis in the CIF. #============================================================================== # End of CIF #============================================================================== data__i-PrPhiTeCl2__ _database_code_CSD 195254 _audit_creation_date '2002-10-07' _audit_creation_method 'by CrystalStructure v2.00' _audit_update_record ? #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C11 H16 Cl2 O2 Te ' _chemical_formula_moiety 'C11 H16 Cl2 O2 Te ' _chemical_formula_weight 378.75 _chemical_melting_point ? #============================================================================== # CRYSTAL DATA _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'Pbca' _symmetry_Int_Tables_number 61 loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' '-x,-y,-z' '-x+1/2,y+1/2,z' 'x+1/2,-y+1/2,-z' 'x,-y+1/2,z+1/2' '-x,y+1/2,-z+1/2' '-x+1/2,-y,z+1/2' 'x+1/2,y,-z+1/2' #------------------------------------------------------------------------------ _cell_length_a 7.0124(4) _cell_length_b 15.1295(5) _cell_length_c 26.187(1) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 2778.3(2) _cell_formula_units_Z 8 _cell_measurement_reflns_used 27712 _cell_measurement_theta_min 1.6 _cell_measurement_theta_max 27.3 _cell_measurement_temperature 173.1 #------------------------------------------------------------------------------ _exptl_crystal_description 'block' _exptl_crystal_colour 'colorless' _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.30 _exptl_crystal_size_min 0.20 _exptl_crystal_density_diffrn 1.811 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_absorpt_coefficient_mu 2.510 _exptl_absorpt_correction_type none #============================================================================== # EXPERIMENTAL DATA _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.7107 _diffrn_measurement_device_type 'Rigaku RAXIS-RAPID' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 10.00 _diffrn_reflns_number 22595 _diffrn_reflns_av_R_equivalents 0.038 _diffrn_reflns_theta_max 27.22 _diffrn_measured_fraction_theta_max 0.9983 _diffrn_reflns_theta_full 27.50 _diffrn_measured_fraction_theta_full 0.9708 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_l_min -33 _diffrn_reflns_limit_l_max 33 #============================================================================== # REFINEMENT DATA _refine_special_details ; Refinement using reflections with F^2^ > -10.0 sigma(F^2^). The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 3521 _reflns_number_gt 2725 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0240 _refine_ls_wR_factor_ref 0.1080 _refine_ls_hydrogen_treatment refall _refine_ls_number_reflns 3078 _refine_ls_number_parameters 161 _refine_ls_goodness_of_fit_ref 1.024 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[0.002Fo^2^ + 1.000\s^2^(Fo)]/(4Fo^2^)' _refine_ls_shift/su_max 0.0000 _refine_diff_density_max 0.64 _refine_diff_density_min -0.45 _refine_ls_extinction_method none _refine_ls_extinction_coef ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.006 0.003 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; 'H' 'H' 0.000 0.000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; 'O' 'O' 0.017 0.010 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; 'Cl' 'Cl' 0.174 0.200 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; 'Te' 'Te' -0.474 1.812 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; #============================================================================== # ATOMIC COORDINATES AND THERMAL PARAMETERS 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 Te1 Te 0.44613(3) 0.48278(1) 0.09207(1) 0.02090(8) Uani 1.00 1 d . . . Cl1 Cl 0.3335(1) 0.39033(6) 0.01954(3) 0.0385(2) Uani 1.00 1 d . . . Cl2 Cl 0.5378(1) 0.57075(6) 0.17058(4) 0.0350(2) Uani 1.00 1 d . . . O1 O 0.1393(4) 0.4293(2) 0.17847(9) 0.0350(6) Uani 1.00 1 d . . . O2 O 0.6939(4) 0.3291(2) 0.10134(9) 0.0327(6) Uani 1.00 1 d . . . C1 C 0.4112(5) 0.3720(2) 0.1394(1) 0.0231(7) Uani 1.00 1 d . . . C2 C 0.2619(5) 0.3612(2) 0.1744(1) 0.0266(7) Uani 1.00 1 d . . . C3 C 0.2518(5) 0.2821(2) 0.2023(1) 0.0313(8) Uani 1.00 1 d . . . C4 C 0.3943(6) 0.2198(2) 0.1968(1) 0.0354(9) Uani 1.00 1 d . . . C5 C 0.5455(5) 0.2315(2) 0.1641(1) 0.0313(9) Uani 1.00 1 d . . . C6 C 0.5528(4) 0.3086(2) 0.1348(1) 0.0245(7) Uani 1.00 1 d . . . C7 C -0.0183(6) 0.4208(3) 0.2130(1) 0.042(1) Uani 1.00 1 d . . . C8 C 0.8373(7) 0.2657(3) 0.0902(1) 0.041(1) Uani 1.00 1 d . . . C9 C 0.1792(5) 0.5564(2) 0.0920(1) 0.0253(8) Uani 1.00 1 d . . . C10 C 0.2160(5) 0.6348(2) 0.0572(1) 0.0386(9) Uani 1.00 1 d . . . C11 C 0.0039(6) 0.5051(3) 0.0774(1) 0.0326(9) Uani 1.00 1 d . . . H1 H 0.1474(5) 0.2717(2) 0.2246(1) 0.038(1) Uiso 1.00 1 c . . . H2 H 0.3863(6) 0.1668(2) 0.2161(1) 0.043(1) Uiso 1.00 1 c . . . H3 H 0.6436(5) 0.1884(2) 0.1618(1) 0.037(1) Uiso 1.00 1 c . . . H4 H -0.0935(6) 0.4730(3) 0.2123(1) 0.050(1) Uiso 1.00 1 c . . . H5 H -0.0938(6) 0.3718(3) 0.2027(1) 0.050(1) Uiso 1.00 1 c . . . H6 H 0.0276(6) 0.4111(3) 0.2467(1) 0.050(1) Uiso 1.00 1 c . . . H7 H 0.7802(7) 0.2141(3) 0.0763(1) 0.049(1) Uiso 1.00 1 c . . . H8 H 0.9025(7) 0.2511(3) 0.1208(1) 0.049(1) Uiso 1.00 1 c . . . H9 H 0.9252(7) 0.2895(3) 0.0663(1) 0.049(1) Uiso 1.00 1 c . . . H10 H 0.1604(5) 0.5786(2) 0.1256(1) 0.030(1) Uiso 1.00 1 c . . . H11 H 0.1133(5) 0.6755(2) 0.0597(1) 0.046(1) Uiso 1.00 1 c . . . H12 H 0.2269(5) 0.6148(2) 0.0229(1) 0.046(1) Uiso 1.00 1 c . . . H13 H 0.3311(5) 0.6630(2) 0.0671(1) 0.047(1) Uiso 1.00 1 c . . . H14 H -0.0062(6) 0.4543(3) 0.0986(1) 0.039(1) Uiso 1.00 1 c . . . H15 H 0.0132(6) 0.4874(3) 0.0427(1) 0.039(1) Uiso 1.00 1 c . . . H16 H -0.1060(6) 0.5411(3) 0.0818(1) 0.039(1) Uiso 1.00 1 c . . . 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 Te1 0.0171(2) 0.0224(2) 0.0232(2) 0.00145(6) 0.00378(6) 0.00439(6) Cl1 0.0532(6) 0.0389(4) 0.0236(4) 0.0075(4) -0.0008(4) -0.0054(3) Cl2 0.0351(5) 0.0299(4) 0.0399(5) -0.0069(3) -0.0093(3) -0.0001(3) O1 0.029(1) 0.046(1) 0.030(1) 0.003(1) 0.013(1) 0.009(1) O2 0.029(1) 0.030(1) 0.039(1) 0.008(1) 0.009(1) 0.005(1) C1 0.025(1) 0.022(1) 0.022(1) -0.004(1) -0.001(1) 0.000(1) C2 0.027(2) 0.035(2) 0.018(1) -0.007(1) -0.003(1) 0.000(1) C3 0.037(2) 0.034(2) 0.022(1) -0.017(1) -0.006(1) 0.004(1) C4 0.049(2) 0.028(2) 0.029(2) -0.015(2) -0.005(2) 0.005(1) C5 0.040(2) 0.020(1) 0.033(2) -0.002(1) -0.010(1) 0.008(1) C6 0.027(2) 0.025(1) 0.022(1) -0.003(1) -0.005(1) -0.001(1) C7 0.029(2) 0.063(3) 0.034(2) -0.002(2) 0.013(2) 0.005(2) C8 0.038(2) 0.032(2) 0.053(2) 0.012(2) 0.004(2) -0.009(1) C9 0.021(2) 0.027(2) 0.028(2) 0.002(1) 0.003(1) -0.004(1) C10 0.033(2) 0.030(2) 0.053(2) 0.005(1) 0.001(2) 0.014(1) C11 0.024(2) 0.040(2) 0.034(2) 0.002(2) -0.001(2) 0.003(2) #============================================================================== _computing_data_collection 'PROCESS-AUTO' _computing_cell_refinement 'PROCESS-AUTO' _computing_data_reduction 'CrystalStructure' _computing_structure_solution 'SIR92' _computing_structure_refinement 'CRYSTALS' _computing_publication_material 'CrystalStructure Ver. 2.00' _computing_molecular_graphics ? #============================================================================== # MOLECULAR GEOMETRY _geom_special_details ; ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY ; loop_ _geom_bond_atom_site_label_1 _geom_bond_site_symmetry_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Te1 . Cl1 . 2.4876(8) yes Te1 . Cl2 . 2.5321(9) yes Te1 . C1 . 2.100(3) yes Te1 . C9 . 2.178(3) yes O1 . C2 . 1.347(4) yes O1 . C7 . 1.434(4) yes O2 . C6 . 1.357(4) yes O2 . C8 . 1.420(4) yes C1 . C2 . 1.399(4) yes C1 . C6 . 1.385(4) yes C2 . C3 . 1.404(4) yes C3 . C4 . 1.381(5) yes C3 . H1 . 0.950 no C4 . C5 . 1.375(5) yes C4 . H2 . 0.950 no C5 . C6 . 1.398(4) yes C5 . H3 . 0.950 no C7 . H4 . 0.950 no C7 . H5 . 0.950 no C7 . H6 . 0.950 no C8 . H7 . 0.950 no C8 . H8 . 0.950 no C8 . H9 . 0.950 no C9 . C10 . 1.517(4) yes C9 . C11 . 1.503(5) yes C9 . H10 . 0.950 no C10 . H11 . 0.950 no C10 . H12 . 0.950 no C10 . H13 . 0.950 no C11 . H14 . 0.950 no C11 . H15 . 0.950 no C11 . H16 . 0.950 no loop_ _geom_angle_atom_site_label_1 _geom_angle_site_symmetry_1 _geom_angle_atom_site_label_2 _geom_angle_site_symmetry_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag Cl1 . Te1 . Cl2 . 174.95(3) yes Cl1 . Te1 . C1 . 88.00(8) yes Cl2 . Te1 . C1 . 88.25(8) yes Cl1 . Te1 . C9 . 90.81(8) yes Cl2 . Te1 . C9 . 87.12(8) yes C1 . Te1 . C9 . 107.99(12) yes C2 . O1 . C7 . 118.2(3) yes C6 . O2 . C8 . 119.6(3) yes Te1 . C1 . C2 . 124.5(2) yes Te1 . C1 . C6 . 114.6(2) yes C2 . C1 . C6 . 120.9(3) yes O1 . C2 . C1 . 116.1(3) yes O1 . C2 . C3 . 125.3(3) yes C1 . C2 . C3 . 118.5(3) yes C2 . C3 . C4 . 119.4(3) yes C2 . C3 . H1 . 120.1(2) no C4 . C3 . H1 . 120.57(19) no C3 . C4 . C5 . 122.4(3) yes C3 . C4 . H2 . 118.58(19) no C5 . C4 . H2 . 119.0(2) no C4 . C5 . C6 . 118.5(3) yes C4 . C5 . H3 . 120.7(2) no C6 . C5 . H3 . 120.8(2) no O2 . C6 . C1 . 114.9(3) yes O2 . C6 . C5 . 124.9(3) yes C1 . C6 . C5 . 120.2(3) yes O1 . C7 . H4 . 109.9(2) no O1 . C7 . H5 . 108.7(2) no H4 . C7 . H5 . 109.476(3) no O1 . C7 . H6 . 109.8(2) no H4 . C7 . H6 . 109.464 no H5 . C7 . H6 . 109.471 no O2 . C8 . H7 . 109.6(2) no O2 . C8 . H8 . 108.96(18) no H7 . C8 . H8 . 109.476(3) no O2 . C8 . H9 . 109.82(19) no H7 . C8 . H9 . 109.475 no H8 . C8 . H9 . 109.474(3) no Te1 . C9 . C10 . 104.7(2) yes Te1 . C9 . C11 . 116.0(2) yes C10 . C9 . C11 . 112.9(3) yes Te1 . C9 . H10 . 107.41(7) no C10 . C9 . H10 . 107.68(19) no C11 . C9 . H10 . 107.65(19) no C9 . C10 . H11 . 109.63(19) no C9 . C10 . H12 . 109.45(19) no H11 . C10 . H12 . 109.464 no C9 . C10 . H13 . 109.34(19) no H11 . C10 . H13 . 109.476(4) no H12 . C10 . H13 . 109.468 no C9 . C11 . H14 . 109.31(19) no C9 . C11 . H15 . 109.42(19) no H14 . C11 . H15 . 109.467(4) no C9 . C11 . H16 . 109.7(2) no H14 . C11 . H16 . 109.473 no H15 . C11 . H16 . 109.476 no loop_ _geom_torsion_atom_site_label_1 _geom_torsion_site_symmetry_1 _geom_torsion_atom_site_label_2 _geom_torsion_site_symmetry_2 _geom_torsion_atom_site_label_3 _geom_torsion_site_symmetry_3 _geom_torsion_atom_site_label_4 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag Cl1 . Te1 . C1 . C2 . -105.1(5) yes Cl1 . Te1 . C1 . C6 . 76.4(4) yes Cl2 . Te1 . C1 . C2 . 71.5(5) yes Cl2 . Te1 . C1 . C6 . -107.0(4) yes C9 . Te1 . C1 . C2 . -14.9(7) yes C9 . Te1 . C1 . C6 . 166.6(4) yes Cl1 . Te1 . C9 . C10 . -91.8(4) yes Cl1 . Te1 . C9 . C11 . 33.4(5) yes Cl2 . Te1 . C9 . C10 . 92.8(4) yes Cl2 . Te1 . C9 . C11 . -142.0(4) yes C1 . Te1 . C9 . C10 . -180.0(4) yes C1 . Te1 . C9 . C11 . -54.8(6) yes C7 . O1 . C2 . C1 . 178.8(4) yes C7 . O1 . C2 . C3 . -1.8(8) yes C8 . O2 . C6 . C1 . -174.4(4) yes C8 . O2 . C6 . C5 . 6.8(8) yes Te1 . C1 . C2 . O1 . -3.0(4) yes Te1 . C1 . C2 . C3 . 177.6(3) yes C6 . C1 . C2 . O1 . 175.4(4) yes C6 . C1 . C2 . C3 . -4.0(6) yes Te1 . C1 . C6 . O2 . 1.5(4) yes Te1 . C1 . C6 . C5 . -179.7(3) yes C2 . C1 . C6 . O2 . -177.0(4) yes C2 . C1 . C6 . C5 . 1.8(7) yes O1 . C2 . C3 . C4 . -175.7(4) yes C1 . C2 . C3 . C4 . 3.7(6) yes C2 . C3 . C4 . C5 . -1.2(7) yes C3 . C4 . C5 . C6 . -1.0(7) yes C4 . C5 . C6 . O2 . 179.5(4) yes C4 . C5 . C6 . C1 . 0.7(7) yes loop_ _geom_contact_atom_site_label_1 _geom_contact_site_symmetry_1 _geom_contact_atom_site_label_2 _geom_contact_site_symmetry_2 _geom_contact_distance _geom_contact_publ_flag Te1 . Cl1 . 2.4876(8) yes Te1 . Cl1 2_665 3.8233(9) yes Te1 . Cl2 . 2.5321(9) yes Te1 . O1 . 3.225(2) yes Te1 . O2 . 2.912(2) yes Te1 . C1 . 2.100(3) yes Te1 . C2 . 3.114(3) yes Te1 . C6 . 2.959(3) yes Te1 . C9 . 2.178(3) yes Te1 . C10 . 2.954(3) yes Te1 . C11 . 3.143(4) yes Te1 . H10 . 2.624(3) no Te1 . H11 . 3.830(3) no Te1 . H12 . 3.104(3) no Te1 . H13 . 2.918(3) no Te1 . H14 . 3.205(4) no Te1 . H15 . 3.300(4) no Te1 . H16 1_655 3.274(4) no Cl1 . O2 . 3.440(3) yes Cl1 . C1 . 3.199(3) yes Cl1 . C6 . 3.606(3) yes Cl1 . C8 4_455 3.719(4) yes Cl1 . C9 . 3.330(3) yes Cl1 . C10 2_665 3.764(4) yes Cl1 . C11 . 3.265(4) yes Cl1 . C11 2_565 3.814(4) yes Cl1 . H7 4_455 2.990(4) no Cl1 . H9 1_455 3.467(5) no Cl1 . H9 4_455 3.587(4) no Cl1 . H11 3_545 3.437(3) no Cl1 . H12 . 3.479(4) no Cl1 . H12 2_665 3.278(4) no Cl1 . H13 2_665 3.367(4) no Cl1 . H14 . 3.300(4) no Cl1 . H15 . 2.751(4) no Cl1 . H15 2_565 3.463(4) no Cl1 . H16 2_565 3.266(4) no Cl2 . O1 . 3.525(3) yes Cl2 . C1 . 3.240(3) yes Cl2 . C2 . 3.716(3) yes Cl2 . C5 3_655 3.806(4) yes Cl2 . C7 8_555 3.820(4) yes Cl2 . C8 3_655 3.729(4) yes Cl2 . C9 . 3.256(3) yes Cl2 . H1 3_555 3.595(3) no Cl2 . H2 3_555 3.518(4) no Cl2 . H2 6_655 3.347(3) no Cl2 . H3 3_655 2.865(4) no Cl2 . H4 1_655 3.173(5) no Cl2 . H4 8_555 3.527(4) no Cl2 . H6 8_555 3.245(5) no Cl2 . H7 3_655 3.524(4) no Cl2 . H8 3_655 3.052(4) no Cl2 . H10 . 2.899(3) no Cl2 . H13 . 3.375(4) no Cl2 . H16 1_655 3.442(4) no O1 . C1 . 2.331(4) yes O1 . C2 . 1.347(4) yes O1 . C3 . 2.444(4) yes O1 . C4 . 3.671(5) yes O1 . C6 . 3.613(4) yes O1 . C7 . 1.434(4) yes O1 . C7 8_555 3.722(4) yes O1 . C9 . 2.984(4) yes O1 . C11 . 3.036(5) yes O1 . H1 . 2.675(4) no O1 . H2 3_555 3.730(4) no O1 . H4 . 1.972(5) no O1 . H4 8_555 3.482(4) no O1 . H5 . 1.958(5) no O1 . H5 8_555 3.734(4) no O1 . H6 . 1.971(4) no O1 . H6 8_555 3.366(4) no O1 . H8 1_455 3.508(5) no O1 . H10 . 2.654(4) no O1 . H14 . 2.358(5) no O1 . H15 . 3.767(5) no O1 . H16 . 3.496(5) no O2 . C1 . 2.312(4) yes O2 . C2 . 3.615(4) yes O2 . C4 . 3.660(4) yes O2 . C5 . 2.442(4) yes O2 . C6 . 1.357(4) yes O2 . C7 1_655 3.815(5) yes O2 . C8 . 1.420(4) yes O2 . C11 1_655 3.494(5) yes O2 . H3 . 2.677(4) no O2 . H5 1_655 3.111(5) no O2 . H7 . 1.956(4) no O2 . H8 . 1.948(5) no O2 . H9 . 1.958(5) no O2 . H11 3_545 3.351(5) no O2 . H12 2_665 3.408(4) no O2 . H14 1_655 2.831(5) no O2 . H15 1_655 3.619(5) no O2 . H16 1_655 3.538(5) no C1 . C2 . 1.399(4) yes C1 . C3 . 2.410(4) yes C1 . C4 . 2.751(4) yes C1 . C5 . 2.413(5) yes C1 . C6 . 1.385(4) yes C1 . C7 . 3.651(5) yes C1 . C8 . 3.629(5) yes C1 . C9 . 3.461(4) yes C1 . H1 . 3.271(4) no C1 . H2 . 3.701(4) no C1 . H3 . 3.273(5) no C1 . H6 8_555 3.147(5) no C1 . H10 . 3.605(5) no C1 . H11 3_545 3.637(5) no C1 . H14 . 3.357(5) no C2 . C3 . 1.404(4) yes C2 . C4 . 2.404(5) yes C2 . C5 . 2.806(5) yes C2 . C6 . 2.422(5) yes C2 . C7 . 2.388(5) yes C2 . C7 8_555 3.448(5) yes C2 . C9 . 3.703(4) yes C2 . C11 . 3.803(5) yes C2 . H1 . 2.052(4) no C2 . H2 . 3.257(5) no C2 . H3 . 3.756(5) no C2 . H4 . 3.172(5) no C2 . H4 8_555 3.563(5) no C2 . H5 . 2.608(5) no C2 . H5 8_555 3.379(5) no C2 . H6 . 2.620(5) no C2 . H6 8_555 2.884(5) no C2 . H8 1_455 3.330(5) no C2 . H10 . 3.600(5) no C2 . H14 . 3.076(5) no C3 . C4 . 1.381(5) yes C3 . C4 8_455 3.762(5) yes C3 . C5 . 2.414(5) yes C3 . C6 . 2.782(5) yes C3 . C7 . 2.841(6) yes C3 . C7 8_555 3.452(5) yes C3 . H1 . 0.950 no C3 . H1 8_555 3.374(3) no C3 . H2 . 2.016(5) no C3 . H2 8_455 3.765(5) no C3 . H3 . 3.269(5) no C3 . H4 . 3.778(6) no C3 . H4 8_555 3.810(5) no C3 . H5 . 2.778(6) no C3 . H5 8_555 3.033(5) no C3 . H6 . 2.764(6) no C3 . H6 8_555 3.055(5) no C3 . H8 1_455 3.282(5) no C3 . H10 3_545 3.727(5) no C4 . C5 . 1.375(5) yes C4 . C6 . 2.383(5) yes C4 . C9 3_545 3.730(4) yes C4 . H1 . 2.035(5) no C4 . H1 8_555 2.828(5) no C4 . H2 . 0.950 no C4 . H3 . 2.031(6) no C4 . H5 8_555 3.495(5) no C4 . H6 8_555 3.382(5) no C4 . H10 3_545 2.862(5) no C4 . H11 3_545 3.653(5) no C5 . C6 . 1.398(4) yes C5 . C8 . 2.863(6) yes C5 . C9 3_545 3.614(5) yes C5 . C10 3_545 3.652(5) yes C5 . H1 . 3.267(5) no C5 . H1 8_555 3.062(5) no C5 . H2 . 2.015(5) no C5 . H3 . 0.950 no C5 . H5 1_655 3.454(6) no C5 . H6 8_555 3.586(6) no C5 . H7 . 2.838(5) no C5 . H8 . 2.763(6) no C5 . H9 . 3.797(6) no C5 . H10 3_545 2.907(5) no C5 . H11 3_545 3.070(5) no C5 . H13 3_545 3.807(5) no C5 . H16 3_545 3.621(5) no C6 . C8 . 2.401(5) yes C6 . C10 3_545 3.822(5) yes C6 . H1 . 3.732(5) no C6 . H1 8_555 3.782(4) no C6 . H2 . 3.241(5) no C6 . H3 . 2.053(4) no C6 . H5 1_655 3.196(5) no C6 . H6 8_555 3.473(5) no C6 . H7 . 2.633(5) no C6 . H8 . 2.628(5) no C6 . H9 . 3.182(5) no C6 . H10 3_545 3.796(5) no C6 . H11 3_545 3.047(5) no C7 . C11 . 3.777(5) yes C7 . H1 . 2.556(6) no C7 . H1 8_455 3.640(5) no C7 . H4 . 0.950 no C7 . H4 8_555 3.649(4) no C7 . H5 . 0.950 no C7 . H5 8_555 3.779(5) no C7 . H6 . 0.950 no C7 . H6 8_455 3.358(2) no C7 . H8 1_455 3.568(6) no C7 . H10 . 3.538(5) no C7 . H14 . 3.041(5) no C8 . C10 3_645 3.806(6) yes C8 . C11 1_655 3.821(6) yes C8 . H3 . 2.594(6) no C8 . H5 1_655 3.390(6) no C8 . H7 . 0.950 no C8 . H8 . 0.950 no C8 . H9 . 0.950 no C8 . H11 3_545 3.533(6) no C8 . H12 2_665 3.499(5) no C8 . H13 3_645 2.861(6) no C8 . H14 1_655 3.065(6) no C8 . H15 1_655 3.783(6) no C8 . H16 3_545 3.772(6) no C9 . C10 . 1.517(4) yes C9 . C11 . 1.503(5) yes C9 . H2 3_555 3.682(4) no C9 . H3 3_555 3.529(5) no C9 . H10 . 0.950 no C9 . H11 . 2.043(4) no C9 . H12 . 2.041(4) no C9 . H13 . 2.039(5) no C9 . H14 . 2.027(5) no C9 . H15 . 2.028(5) no C9 . H16 . 2.031(5) no C10 . C11 . 2.518(5) yes C10 . H3 3_555 3.811(5) no C10 . H7 3_555 3.714(6) no C10 . H7 3_655 3.765(6) no C10 . H8 3_655 3.610(6) no C10 . H9 2_665 3.570(5) no C10 . H9 3_655 3.445(5) no C10 . H10 . 2.020(4) no C10 . H11 . 0.950 no C10 . H12 . 0.950 no C10 . H13 . 0.950 no C10 . H14 . 3.325(5) no C10 . H15 . 2.672(6) no C10 . H15 2_565 3.584(6) no C10 . H16 . 2.742(6) no C11 . H3 3_555 3.692(5) no C11 . H4 . 3.631(5) no C11 . H7 3_555 3.736(6) no C11 . H9 1_455 3.321(6) no C11 . H10 . 2.007(5) no C11 . H11 . 2.729(5) no C11 . H12 . 2.690(5) no C11 . H12 2_565 3.580(6) no C11 . H13 . 3.323(6) no C11 . H14 . 0.950 no C11 . H15 . 0.950 no C11 . H15 2_565 3.151(8) no C11 . H16 . 0.950 no H1 . H1 8_455 3.750(2) no H1 . H1 8_555 3.750(2) no H1 . H2 . 2.318(5) no H1 . H2 8_455 2.877(5) no H1 . H3 8_455 3.231(5) no H1 . H4 . 3.498(6) no H1 . H5 . 2.342(6) no H1 . H5 8_555 3.035(5) no H1 . H6 . 2.344(6) no H1 . H6 8_555 3.482(5) no H1 . H8 1_455 3.230(5) no H2 . H3 . 2.321(5) no H2 . H3 8_455 3.637(5) no H2 . H4 3_545 3.274(6) no H2 . H5 8_555 3.763(6) no H2 . H10 3_545 2.740(4) no H3 . H4 3_545 3.535(6) no H3 . H5 1_655 3.498(6) no H3 . H7 . 2.465(5) no H3 . H8 . 2.312(6) no H3 . H9 . 3.535(6) no H3 . H10 3_545 2.864(5) no H3 . H11 3_545 3.229(5) no H3 . H16 3_545 3.069(5) no H4 . H5 . 1.551 no H4 . H6 . 1.551 no H4 . H6 8_455 3.014(3) no H4 . H10 . 3.300(5) no H4 . H14 . 3.055(5) no H4 . H16 . 3.571(5) no H5 . H6 . 1.551 no H5 . H6 8_455 3.026(3) no H5 . H8 1_455 2.816(6) no H5 . H9 1_455 3.786(5) no H5 . H14 . 3.062(5) no H6 . H6 8_455 3.5104(4) no H6 . H6 8_555 3.5104(4) no H7 . H8 . 1.551 no H7 . H9 . 1.551 no H7 . H11 3_545 2.854(6) no H7 . H12 2_665 3.669(5) no H7 . H13 3_645 2.843(6) no H7 . H16 3_545 2.891(6) no H8 . H9 . 1.55133(6) no H8 . H13 3_645 2.691(6) no H8 . H14 1_655 3.195(6) no H9 . H11 2_665 3.352(5) no H9 . H11 3_645 3.672(6) no H9 . H12 2_665 2.947(5) no H9 . H12 3_645 3.772(5) no H9 . H13 3_645 2.566(5) no H9 . H14 1_655 2.676(6) no H9 . H15 1_655 3.118(6) no H10 . H11 . 2.287(4) no H10 . H12 . 2.783(5) no H10 . H13 . 2.325(5) no H10 . H14 . 2.324(5) no H10 . H15 . 2.771(5) no H10 . H16 . 2.264(5) no H11 . H12 . 1.551 no H11 . H13 . 1.55133(9) no H11 . H14 . 3.596(5) no H11 . H15 . 2.965(5) no H11 . H15 2_565 3.749(6) no H11 . H16 . 2.614(5) no H12 . H13 . 1.551 no H12 . H14 . 3.534(5) no H12 . H14 2_565 3.689(6) no H12 . H15 . 2.497(5) no H12 . H15 2_565 2.860(6) no H12 . H16 . 3.012(6) no H12 . H16 2_565 3.716(6) no H13 . H15 . 3.527(6) no H13 . H16 . 3.598(6) no H14 . H15 . 1.55113(6) no H14 . H15 2_565 3.804(8) no H14 . H16 . 1.551 no H15 . H15 2_565 2.278(8) no H15 . H16 . 1.551 no H15 . H16 2_565 3.354(8) no #============================================================================== # Additional structures and associated data_? identifiers # should be added at this point if there is more than one # structure analysis in the CIF. #============================================================================== # End of CIF #============================================================================== data__MePhiTeBr2__ _database_code_CSD 195255 _audit_creation_date '2002-10-07' _audit_creation_method 'by CrystalStructure v2.00' _audit_update_record ? #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C9 H12 Br2 O2 Te ' _chemical_formula_moiety 'C9 H12 Br2 O2 Te ' _chemical_formula_weight 439.60 _chemical_melting_point ? #============================================================================== # CRYSTAL DATA _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'Pbca' _symmetry_Int_Tables_number 61 loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' '-x,-y,-z' '-x+1/2,y+1/2,z' 'x+1/2,-y+1/2,-z' 'x,-y+1/2,z+1/2' '-x,y+1/2,-z+1/2' '-x+1/2,-y,z+1/2' 'x+1/2,y,-z+1/2' #------------------------------------------------------------------------------ _cell_length_a 8.5520(1) _cell_length_b 13.6294(2) _cell_length_c 21.2777(3) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 2480.10(5) _cell_formula_units_Z 8 _cell_measurement_reflns_used 31694 _cell_measurement_theta_min 1.8 _cell_measurement_theta_max 27.4 _cell_measurement_temperature 173.1 #------------------------------------------------------------------------------ _exptl_crystal_description 'block' _exptl_crystal_colour 'colorless' _exptl_crystal_size_max 0.40 _exptl_crystal_size_mid 0.30 _exptl_crystal_size_min 0.20 _exptl_crystal_density_diffrn 2.354 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_absorpt_coefficient_mu 8.837 _exptl_absorpt_correction_type none #============================================================================== # EXPERIMENTAL DATA _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.7107 _diffrn_measurement_device_type 'Rigaku RAXIS-RAPID' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 10.00 _diffrn_reflns_number 20869 _diffrn_reflns_av_R_equivalents 0.031 _diffrn_reflns_theta_max 27.44 _diffrn_measured_fraction_theta_max 0.9994 _diffrn_reflns_theta_full 27.50 _diffrn_measured_fraction_theta_full 0.9945 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -26 _diffrn_reflns_limit_l_max 27 #============================================================================== # REFINEMENT DATA _refine_special_details ; Refinement using reflections with F^2^ > -10.0 sigma(F^2^). The weighted R-factor (wR), goodness of fit (S) and R-factor (gt) are based on F, with F set to zero for negative F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 3204 _reflns_number_gt 2515 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt 0.0230 _refine_ls_wR_factor_ref 0.0400 _refine_ls_hydrogen_treatment refall _refine_ls_number_reflns 2816 _refine_ls_number_parameters 139 _refine_ls_goodness_of_fit_ref 1.040 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[0.001Fo^2^ + 1.000\s^2^(Fo)]' _refine_ls_shift/su_max 0.0000 _refine_diff_density_max 1.14 _refine_diff_density_min -0.59 _refine_ls_extinction_method none _refine_ls_extinction_coef ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.006 0.003 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; 'H' 'H' 0.000 0.000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; 'O' 'O' 0.017 0.010 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; 'Br' 'Br' -0.557 2.708 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; 'Te' 'Te' -0.474 1.812 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; #============================================================================== # ATOMIC COORDINATES AND THERMAL PARAMETERS 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 Te1 Te 0.79421(2) 0.04607(1) 0.68010(1) 0.01695(7) Uani 1.00 1 d . . . Br1 Br 0.52060(4) 0.12885(3) 0.65773(2) 0.0335(1) Uani 1.00 1 d . . . Br2 Br 1.07356(4) -0.04801(2) 0.69162(2) 0.0265(1) Uani 1.00 1 d . . . O1 O 0.7378(3) 0.0160(2) 0.5293(1) 0.0294(6) Uani 1.00 1 d . . . O2 O 1.0107(3) 0.2081(2) 0.6728(1) 0.0285(6) Uani 1.00 1 d . . . C1 C 0.8835(4) 0.1118(2) 0.5979(1) 0.0202(7) Uani 1.00 1 d . . . C2 C 0.8463(4) 0.0871(2) 0.5362(1) 0.0222(7) Uani 1.00 1 d . . . C3 C 0.9212(4) 0.1350(3) 0.4873(1) 0.0278(8) Uani 1.00 1 d . . . C4 C 1.0284(4) 0.2085(3) 0.5004(2) 0.0332(9) Uani 1.00 1 d . . . C5 C 1.0639(4) 0.2357(2) 0.5614(2) 0.0314(9) Uani 1.00 1 d . . . C6 C 0.9896(4) 0.1878(2) 0.6105(1) 0.0225(7) Uani 1.00 1 d . . . C7 C 0.7002(4) -0.0160(3) 0.4671(2) 0.0316(9) Uani 1.00 1 d . . . C8 C 1.1382(4) 0.2698(3) 0.6898(2) 0.034(1) Uani 1.00 1 d . . . C9 C 0.7111(4) -0.0904(2) 0.6455(2) 0.0287(9) Uani 1.00 1 d . . . H1 H 0.8996(4) 0.1172(3) 0.4450(1) 0.033(1) Uiso 1.00 1 c . . . H2 H 1.0779(4) 0.2419(3) 0.4667(2) 0.040(1) Uiso 1.00 1 c . . . H3 H 1.1384(4) 0.2858(2) 0.5697(2) 0.038(1) Uiso 1.00 1 c . . . H4 H 0.7916(4) -0.0409(3) 0.4474(2) 0.038(1) Uiso 1.00 1 c . . . H5 H 0.6609(4) 0.0378(3) 0.4435(2) 0.038(1) Uiso 1.00 1 c . . . H6 H 0.6231(4) -0.0662(3) 0.4690(2) 0.038(1) Uiso 1.00 1 c . . . H7 H 1.1386(4) 0.2772(3) 0.7342(2) 0.041(1) Uiso 1.00 1 c . . . H8 H 1.2337(4) 0.2407(3) 0.6767(2) 0.041(1) Uiso 1.00 1 c . . . H9 H 1.1271(4) 0.3323(3) 0.6705(2) 0.041(1) Uiso 1.00 1 c . . . H10 H 0.6335(4) -0.0789(2) 0.6145(2) 0.035(1) Uiso 1.00 1 c . . . H11 H 0.6672(4) -0.1274(2) 0.6790(2) 0.035(1) Uiso 1.00 1 c . . . H12 H 0.7955(4) -0.1259(2) 0.6275(2) 0.035(1) Uiso 1.00 1 c . . . 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 Te1 0.0155(1) 0.0210(1) 0.0144(1) -0.00113(7) 0.00087(6) -0.00049(7) Br1 0.0228(2) 0.0513(3) 0.0264(2) 0.0126(1) -0.0002(1) 0.0001(1) Br2 0.0233(2) 0.0342(2) 0.0220(2) 0.0077(1) -0.0034(1) -0.0013(1) O1 0.030(1) 0.043(1) 0.016(1) -0.009(1) -0.003(1) -0.003(1) O2 0.030(1) 0.028(1) 0.028(1) -0.011(1) 0.002(1) -0.007(1) C1 0.021(1) 0.019(1) 0.020(1) 0.001(1) 0.004(1) 0.003(1) C2 0.017(1) 0.030(2) 0.020(1) 0.006(1) 0.001(1) 0.003(1) C3 0.032(2) 0.035(2) 0.016(1) 0.010(1) 0.005(1) 0.004(1) C4 0.040(2) 0.030(2) 0.030(2) 0.007(2) 0.014(2) 0.013(1) C5 0.034(2) 0.021(2) 0.039(2) -0.003(1) 0.014(2) 0.002(1) C6 0.021(1) 0.020(1) 0.027(2) -0.001(1) 0.003(1) -0.001(1) C7 0.038(2) 0.036(2) 0.021(2) 0.006(2) -0.009(1) -0.006(1) C8 0.023(2) 0.030(2) 0.049(2) -0.006(1) -0.005(2) -0.011(2) C9 0.031(2) 0.027(2) 0.028(2) -0.010(1) -0.002(1) -0.001(1) #============================================================================== _computing_data_collection 'PROCESS-AUTO' _computing_cell_refinement 'PROCESS-AUTO' _computing_data_reduction 'CrystalStructure' _computing_structure_solution 'SIR92' _computing_structure_refinement 'CRYSTALS' _computing_publication_material 'CrystalStructure Ver. 2.00' _computing_molecular_graphics ? #============================================================================== # MOLECULAR GEOMETRY _geom_special_details ; ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY ; loop_ _geom_bond_atom_site_label_1 _geom_bond_site_symmetry_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Te1 . Br1 . 2.6410(4) yes Te1 . Br2 . 2.7224(4) yes Te1 . C1 . 2.109(3) yes Te1 . C9 . 2.123(3) yes O1 . C2 . 1.349(4) yes O1 . C7 . 1.430(4) yes O2 . C6 . 1.368(4) yes O2 . C8 . 1.423(4) yes C1 . C2 . 1.392(4) yes C1 . C6 . 1.402(4) yes C2 . C3 . 1.387(4) yes C3 . C4 . 1.386(5) yes C3 . H1 . 0.950 no C4 . C5 . 1.384(5) yes C4 . H2 . 0.950 no C5 . C6 . 1.385(4) yes C5 . H3 . 0.950 no C7 . H4 . 0.950 no C7 . H5 . 0.950 no C7 . H6 . 0.950 no C8 . H7 . 0.950 no C8 . H8 . 0.950 no C8 . H9 . 0.950 no C9 . H10 . 0.950 no C9 . H11 . 0.950 no C9 . H12 . 0.950 no loop_ _geom_angle_atom_site_label_1 _geom_angle_site_symmetry_1 _geom_angle_atom_site_label_2 _geom_angle_site_symmetry_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag Br1 . Te1 . Br2 . 174.235(14) yes Br1 . Te1 . C1 . 89.42(8) yes Br2 . Te1 . C1 . 87.54(8) yes Br1 . Te1 . C9 . 90.9(1) yes Br2 . Te1 . C9 . 85.0(1) yes C1 . Te1 . C9 . 101.91(13) yes C2 . O1 . C7 . 118.4(3) yes C6 . O2 . C8 . 117.8(3) yes Te1 . C1 . C2 . 126.6(2) yes Te1 . C1 . C6 . 112.9(2) yes C2 . C1 . C6 . 120.5(3) yes O1 . C2 . C1 . 115.8(3) yes O1 . C2 . C3 . 125.0(3) yes C1 . C2 . C3 . 119.2(3) yes C2 . C3 . C4 . 119.6(3) yes C2 . C3 . H1 . 120.1(2) no C4 . C3 . H1 . 120.3(2) no C3 . C4 . C5 . 121.9(3) yes C3 . C4 . H2 . 119.2(2) no C5 . C4 . H2 . 118.9(2) no C4 . C5 . C6 . 118.7(3) yes C4 . C5 . H3 . 120.8(2) no C6 . C5 . H3 . 120.5(2) no O2 . C6 . C1 . 114.8(3) yes O2 . C6 . C5 . 125.1(3) yes C1 . C6 . C5 . 120.1(3) yes O1 . C7 . H4 . 109.40(17) no O1 . C7 . H5 . 109.40(17) no H4 . C7 . H5 . 109.475 no O1 . C7 . H6 . 109.61(18) no H4 . C7 . H6 . 109.472 no H5 . C7 . H6 . 109.472 no O2 . C8 . H7 . 108.48(18) no O2 . C8 . H8 . 109.79(18) no H7 . C8 . H8 . 109.469 no O2 . C8 . H9 . 110.12(19) no H7 . C8 . H9 . 109.487 no H8 . C8 . H9 . 109.470 no Te1 . C9 . H10 . 109.3(1) no Te1 . C9 . H11 . 109.73(9) no H10 . C9 . H11 . 109.468 no Te1 . C9 . H12 . 109.4(1) no H10 . C9 . H12 . 109.466 no H11 . C9 . H12 . 109.480 no loop_ _geom_torsion_atom_site_label_1 _geom_torsion_site_symmetry_1 _geom_torsion_atom_site_label_2 _geom_torsion_site_symmetry_2 _geom_torsion_atom_site_label_3 _geom_torsion_site_symmetry_3 _geom_torsion_atom_site_label_4 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag Br1 . Te1 . C1 . C2 . -70.9(5) yes Br1 . Te1 . C1 . C6 . 108.8(4) yes Br2 . Te1 . C1 . C2 . 104.2(5) yes Br2 . Te1 . C1 . C6 . -76.1(4) yes C9 . Te1 . C1 . C2 . 19.9(7) yes C9 . Te1 . C1 . C6 . -160.5(4) yes C7 . O1 . C2 . C1 . -177.0(4) yes C7 . O1 . C2 . C3 . 2.6(7) yes C8 . O2 . C6 . C1 . 167.6(4) yes C8 . O2 . C6 . C5 . -12.3(7) yes Te1 . C1 . C2 . O1 . 2.5(4) yes Te1 . C1 . C2 . C3 . -177.2(3) yes C6 . C1 . C2 . O1 . -177.1(4) yes C6 . C1 . C2 . C3 . 3.2(6) yes Te1 . C1 . C6 . O2 . -2.7(4) yes Te1 . C1 . C6 . C5 . 177.3(3) yes C2 . C1 . C6 . O2 . 177.0(4) yes C2 . C1 . C6 . C5 . -3.1(6) yes O1 . C2 . C3 . C4 . 178.6(4) yes C1 . C2 . C3 . C4 . -1.8(6) yes C2 . C3 . C4 . C5 . 0.2(7) yes C3 . C4 . C5 . C6 . 0.0(7) yes C4 . C5 . C6 . O2 . -178.7(4) yes C4 . C5 . C6 . C1 . 1.4(7) yes loop_ _geom_contact_atom_site_label_1 _geom_contact_site_symmetry_1 _geom_contact_atom_site_label_2 _geom_contact_site_symmetry_2 _geom_contact_distance _geom_contact_publ_flag Te1 . Br1 . 2.6410(4) yes Te1 . Br1 8_556 4.1144(4) yes Te1 . Br2 . 2.7224(4) yes Te1 . Br2 8_456 3.5575(4) yes Te1 . O1 . 3.271(2) yes Te1 . O2 . 2.886(2) yes Te1 . C1 . 2.109(3) yes Te1 . C2 . 3.144(3) yes Te1 . C6 . 2.953(3) yes Te1 . C9 . 2.123(3) yes Te1 . H7 8_456 3.876(4) no Te1 . H8 8_456 4.074(4) no Te1 . H10 . 2.596(3) no Te1 . H11 . 2.602(3) no Te1 . H12 . 2.598(3) no Br1 . Br2 8_456 4.0362(5) yes Br1 . O1 . 3.645(2) yes Br1 . O2 8_456 3.764(2) yes Br1 . C1 . 3.363(3) yes Br1 . C2 . 3.843(3) yes Br1 . C4 4_456 4.030(3) yes Br1 . C7 2_656 3.603(3) yes Br1 . C8 1_455 3.854(4) yes Br1 . C8 8_456 3.902(4) yes Br1 . C9 . 3.413(4) yes Br1 . H2 4_456 3.217(3) no Br1 . H4 2_656 3.683(3) no Br1 . H5 2_656 3.495(3) no Br1 . H6 2_656 3.085(3) no Br1 . H7 8_456 3.224(4) no Br1 . H8 1_455 2.916(4) no Br1 . H10 . 3.130(3) no Br1 . H11 . 3.738(4) no Br1 . H12 3_655 3.750(4) no Br2 . O2 . 3.555(2) yes Br2 . C1 . 3.371(3) yes Br2 . C3 2_756 3.987(3) yes Br2 . C6 . 3.718(3) yes Br2 . C7 2_756 3.989(4) yes Br2 . C8 3_745 3.500(4) yes Br2 . C8 6_746 3.977(4) yes Br2 . C9 . 3.302(3) yes Br2 . C9 8_556 3.705(4) yes Br2 . H1 2_756 3.064(3) no Br2 . H4 2_756 3.397(4) no Br2 . H5 2_756 3.667(4) no Br2 . H7 3_745 3.544(4) no Br2 . H7 6_746 3.385(4) no Br2 . H8 3_745 3.333(4) no Br2 . H9 3_745 3.069(3) no Br2 . H9 6_746 3.770(4) no Br2 . H11 . 3.650(3) no Br2 . H11 8_556 3.064(4) no Br2 . H12 . 2.940(3) no O1 . C1 . 2.322(4) yes O1 . C2 . 1.349(4) yes O1 . C2 2_756 4.070(4) yes O1 . C3 . 2.427(4) yes O1 . C3 2_756 3.586(4) yes O1 . C4 . 3.665(4) yes O1 . C4 2_756 3.709(4) yes O1 . C6 . 3.620(4) yes O1 . C7 . 1.430(4) yes O1 . C7 2_656 3.747(5) yes O1 . C9 . 2.877(4) yes O1 . H1 . 2.652(4) no O1 . H1 2_756 3.634(4) no O1 . H2 2_756 3.853(4) no O1 . H2 4_456 3.572(4) no O1 . H3 4_456 3.529(4) no O1 . H4 . 1.962(4) no O1 . H4 2_756 4.069(5) no O1 . H5 . 1.962(4) no O1 . H5 2_656 3.535(5) no O1 . H6 . 1.965(4) no O1 . H6 2_656 3.162(5) no O1 . H10 . 2.398(4) no O1 . H11 . 3.786(4) no O1 . H12 . 2.890(4) no O2 . C1 . 2.334(4) yes O2 . C2 . 3.626(4) yes O2 . C4 . 3.672(4) yes O2 . C5 . 2.443(4) yes O2 . C6 . 1.368(4) yes O2 . C8 . 1.423(4) yes O2 . C9 3_655 3.387(4) yes O2 . H3 . 2.671(4) no O2 . H4 2_756 3.821(4) no O2 . H7 . 1.946(4) no O2 . H7 8_456 3.863(4) no O2 . H8 . 1.960(4) no O2 . H8 8_456 4.007(4) no O2 . H9 . 1.964(4) no O2 . H10 3_655 3.390(4) no O2 . H11 3_655 2.712(4) no O2 . H12 3_655 3.592(4) no C1 . C2 . 1.392(4) yes C1 . C3 . 2.397(4) yes C1 . C4 . 2.752(4) yes C1 . C5 . 2.415(4) yes C1 . C6 . 1.402(4) yes C1 . C7 . 3.639(5) yes C1 . C7 2_756 4.036(5) yes C1 . C8 . 3.633(5) yes C1 . C9 . 3.286(4) yes C1 . H1 . 3.258(4) no C1 . H1 2_756 3.743(4) no C1 . H2 . 3.702(4) no C1 . H2 4_456 3.562(5) no C1 . H3 . 3.276(5) no C1 . H4 . 3.900(5) no C1 . H4 2_756 3.095(5) no C1 . H5 . 3.928(5) no C1 . H8 . 3.855(5) no C1 . H9 . 3.969(5) no C1 . H10 . 3.384(4) no C1 . H11 3_655 3.975(4) no C1 . H12 . 3.386(4) no C1 . H12 3_655 3.939(4) no C2 . C2 2_756 3.863(6) yes C2 . C3 . 1.387(4) yes C2 . C3 2_756 3.656(4) yes C2 . C4 . 2.397(5) yes C2 . C4 4_456 3.970(5) yes C2 . C5 . 2.803(5) yes C2 . C5 4_456 3.998(4) yes C2 . C6 . 2.426(4) yes C2 . C7 . 2.387(5) yes C2 . C7 2_756 3.999(5) yes C2 . C9 . 3.549(5) yes C2 . H1 . 2.036(4) no C2 . H1 2_756 3.554(4) no C2 . H2 . 3.251(5) no C2 . H2 4_456 3.271(5) no C2 . H3 . 3.753(5) no C2 . H3 4_456 3.353(4) no C2 . H4 . 2.614(5) no C2 . H4 2_756 3.180(5) no C2 . H5 . 2.618(4) no C2 . H6 . 3.170(5) no C2 . H6 2_656 4.026(5) no C2 . H10 . 3.346(5) no C2 . H12 . 3.519(5) no C3 . C3 2_756 3.957(6) yes C3 . C4 . 1.386(5) yes C3 . C4 4_456 3.988(5) yes C3 . C5 . 2.421(5) yes C3 . C5 4_456 3.676(5) yes C3 . C6 . 2.781(5) yes C3 . C7 . 2.827(5) yes C3 . C7 2_756 3.750(5) yes C3 . H1 . 0.950 no C3 . H1 2_756 4.030(6) no C3 . H2 . 2.028(5) no C3 . H2 4_456 3.520(5) no C3 . H3 . 3.278(5) no C3 . H3 4_456 2.912(5) no C3 . H4 . 2.774(5) no C3 . H4 2_756 3.101(5) no C3 . H5 . 2.752(5) no C3 . H6 . 3.764(5) no C3 . H6 2_756 4.115(5) no C3 . H6 3_655 4.109(5) no C3 . H12 2_756 3.442(5) no C4 . C5 . 1.384(5) yes C4 . C6 . 2.382(5) yes C4 . C7 2_756 3.570(5) yes C4 . H1 . 2.038(5) no C4 . H2 . 0.950 no C4 . H2 4_456 3.9738(18) no C4 . H3 . 2.041(5) no C4 . H3 4_456 3.655(5) no C4 . H4 . 4.114(5) no C4 . H4 2_756 2.970(5) no C4 . H5 . 4.093(5) no C4 . H5 4_556 3.829(5) no C4 . H6 2_756 3.614(5) no C4 . H6 3_655 3.400(5) no C4 . H9 . 4.082(5) no C4 . H10 3_655 4.026(5) no C4 . H12 2_756 3.307(5) no C5 . C6 . 1.385(4) yes C5 . C7 2_756 3.662(5) yes C5 . C7 4_556 4.040(5) yes C5 . C8 . 2.842(5) yes C5 . C9 3_655 3.788(5) yes C5 . H1 . 3.275(5) no C5 . H1 4_556 3.505(5) no C5 . H2 . 2.021(5) no C5 . H3 . 0.950 no C5 . H4 2_756 2.935(5) no C5 . H5 4_556 3.198(5) no C5 . H6 2_756 3.595(5) no C5 . H6 3_655 3.704(5) no C5 . H7 . 3.773(5) no C5 . H8 . 2.851(5) no C5 . H9 . 2.723(5) no C5 . H10 3_655 3.242(5) no C5 . H11 3_655 3.694(5) no C5 . H12 3_655 3.870(5) no C6 . C7 2_756 3.904(5) yes C6 . C8 . 2.389(5) yes C6 . C9 3_655 3.556(4) yes C6 . H1 . 3.731(5) no C6 . H2 . 3.237(5) no C6 . H2 4_456 4.001(5) no C6 . H3 . 2.038(4) no C6 . H4 2_756 3.004(5) no C6 . H6 2_756 4.071(5) no C6 . H7 . 3.168(5) no C6 . H8 . 2.619(5) no C6 . H9 . 2.626(5) no C6 . H10 3_655 3.351(4) no C6 . H11 3_655 3.205(4) no C6 . H12 3_655 3.539(4) no C7 . C7 2_656 3.725(7) yes C7 . C9 . 3.931(5) yes C7 . H1 . 2.535(5) no C7 . H2 2_756 3.882(5) no C7 . H2 3_645 4.067(5) no C7 . H3 2_756 4.004(5) no C7 . H3 4_456 3.277(5) no C7 . H4 . 0.950 no C7 . H5 . 0.950 no C7 . H5 2_656 3.638(8) no C7 . H6 . 0.950 no C7 . H6 2_656 3.278(7) no C7 . H9 4_456 3.903(5) no C7 . H10 . 3.300(5) no C7 . H10 2_656 3.581(5) no C7 . H12 . 3.815(5) no C8 . C9 3_655 3.666(5) yes C8 . H1 4_556 3.949(5) no C8 . H3 . 2.565(5) no C8 . H5 4_556 3.868(6) no C8 . H7 . 0.950 no C8 . H8 . 0.950 no C8 . H9 . 0.950 no C8 . H10 3_655 3.496(5) no C8 . H11 3_655 2.973(5) no C8 . H11 6_756 3.540(5) no C9 . H1 2_756 3.863(5) no C9 . H2 2_756 3.636(5) no C9 . H3 3_645 3.793(5) no C9 . H5 2_656 3.772(5) no C9 . H6 . 3.845(5) no C9 . H7 3_645 3.969(5) no C9 . H7 6_746 3.385(5) no C9 . H9 3_645 3.124(5) no C9 . H10 . 0.950 no C9 . H11 . 0.950 no C9 . H12 . 0.950 no H1 . H2 . 2.330(5) no H1 . H2 4_456 3.846(5) no H1 . H3 . 4.061(5) no H1 . H3 4_456 2.615(5) no H1 . H4 . 2.344(5) no H1 . H4 2_756 3.647(5) no H1 . H5 . 2.311(5) no H1 . H6 . 3.478(5) no H1 . H8 4_456 3.531(5) no H1 . H9 4_456 3.457(5) no H1 . H12 2_756 3.031(5) no H2 . H3 . 2.330(5) no H2 . H3 4_456 3.856(5) no H2 . H4 2_756 3.479(5) no H2 . H5 4_556 3.628(5) no H2 . H6 2_756 3.761(5) no H2 . H6 3_655 3.131(5) no H2 . H10 2_756 3.743(5) no H2 . H11 2_756 4.099(5) no H2 . H12 2_756 2.772(5) no H3 . H4 2_756 3.410(5) no H3 . H4 4_556 3.733(5) no H3 . H5 4_556 2.428(5) no H3 . H6 2_756 3.714(5) no H3 . H6 3_655 3.696(5) no H3 . H6 4_556 3.911(5) no H3 . H7 . 3.502(5) no H3 . H8 . 2.495(5) no H3 . H9 . 2.240(5) no H3 . H10 3_655 3.118(5) no H3 . H11 3_655 3.693(5) no H3 . H12 3_655 4.090(5) no H4 . H5 . 1.551 no H4 . H6 . 1.551 no H4 . H8 2_756 3.799(5) no H4 . H9 4_456 4.044(5) no H4 . H10 . 3.839(5) no H4 . H12 . 4.004(5) no H5 . H5 2_656 3.796(8) no H5 . H6 . 1.551 no H5 . H6 2_656 3.084(8) no H5 . H8 4_456 4.005(6) no H5 . H9 4_456 3.018(6) no H5 . H10 . 3.976(5) no H5 . H10 2_656 2.859(5) no H5 . H11 2_656 4.020(5) no H6 . H6 2_656 3.070(7) no H6 . H8 2_756 4.095(5) no H6 . H10 . 3.101(5) no H6 . H10 2_656 3.447(5) no H6 . H12 . 3.769(5) no H7 . H8 . 1.551 no H7 . H8 8_456 3.979(4) no H7 . H9 . 1.552 no H7 . H10 3_655 3.969(5) no H7 . H11 3_655 3.147(5) no H7 . H11 6_756 2.805(5) no H7 . H12 6_756 3.275(5) no H8 . H9 . 1.551 no H8 . H11 3_655 3.872(5) no H8 . H11 6_756 3.658(5) no H9 . H10 3_655 2.803(5) no H9 . H11 3_655 2.582(5) no H9 . H11 6_756 3.694(5) no H9 . H12 3_655 3.771(5) no H10 . H11 . 1.551 no H10 . H12 . 1.551 no H11 . H12 . 1.551 no #============================================================================== # Additional structures and associated data_? identifiers # should be added at this point if there is more than one # structure analysis in the CIF. #============================================================================== # End of CIF #============================================================================== data__MePhiTeCl2_ _database_code_CSD 195256 _audit_creation_date '2002-10-07' _audit_creation_method 'by CrystalStructure v2.00' _audit_update_record ? #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C9 H12 Cl2 O2 Te ' _chemical_formula_moiety 'C9 H12 Cl2 O2 Te ' _chemical_formula_weight 350.70 _chemical_melting_point ? #============================================================================== # CRYSTAL DATA _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'Pbca' _symmetry_Int_Tables_number 61 loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' '-x,-y,-z' '-x+1/2,y+1/2,z' 'x+1/2,-y+1/2,-z' 'x,-y+1/2,z+1/2' '-x,y+1/2,-z+1/2' '-x+1/2,-y,z+1/2' 'x+1/2,y,-z+1/2' #------------------------------------------------------------------------------ _cell_length_a 8.3486(1) _cell_length_b 13.6876(2) _cell_length_c 20.6906(3) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 2364.36(5) _cell_formula_units_Z 8 _cell_measurement_reflns_used 33939 _cell_measurement_theta_min 1.8 _cell_measurement_theta_max 27.5 _cell_measurement_temperature 173.1 #------------------------------------------------------------------------------ _exptl_crystal_description 'block' _exptl_crystal_colour 'colorless' _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.20 _exptl_crystal_density_diffrn 1.970 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_absorpt_coefficient_mu 2.941 _exptl_absorpt_correction_type none #============================================================================== # EXPERIMENTAL DATA _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.7107 _diffrn_measurement_device_type 'Rigaku RAXIS-RAPID' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 10.00 _diffrn_reflns_number 21578 _diffrn_reflns_av_R_equivalents 0.023 _diffrn_reflns_theta_max 27.48 _diffrn_measured_fraction_theta_max 0.9994 _diffrn_reflns_theta_full 27.50 _diffrn_measured_fraction_theta_full 0.9974 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -26 _diffrn_reflns_limit_l_max 26 #============================================================================== # REFINEMENT DATA _refine_special_details ; Refinement using reflections with F^2^ > -10.0 sigma(F^2^). The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 3065 _reflns_number_gt 2456 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0230 _refine_ls_wR_factor_ref 0.0870 _refine_ls_hydrogen_treatment refall _refine_ls_number_reflns 2697 _refine_ls_number_parameters 139 _refine_ls_goodness_of_fit_ref 1.028 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[0.001Fo^2^ + 1.000\s^2^(Fo)]/(4Fo^2^)' _refine_ls_shift/su_max 0.0000 _refine_diff_density_max 1.50 _refine_diff_density_min -0.42 _refine_ls_extinction_method none _refine_ls_extinction_coef ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.006 0.003 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; 'H' 'H' 0.000 0.000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; 'O' 'O' 0.017 0.010 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; 'Cl' 'Cl' 0.174 0.200 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; 'Te' 'Te' -0.474 1.812 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; #============================================================================== # ATOMIC COORDINATES AND THERMAL PARAMETERS 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 Te1 Te 0.20677(2) 0.04625(1) 0.18272(1) 0.01907(7) Uani 1.00 1 d . . . Cl1 Cl -0.05918(9) -0.04542(5) 0.19274(4) 0.0297(2) Uani 1.00 1 d . . . Cl2 Cl 0.46774(8) 0.12506(6) 0.15837(4) 0.0363(2) Uani 1.00 1 d . . . O1 O 0.2637(3) 0.0162(2) 0.02755(9) 0.0299(5) Uani 1.00 1 d . . . O2 O -0.0198(3) 0.2063(1) 0.17536(9) 0.0308(5) Uani 1.00 1 d . . . C1 C 0.1138(3) 0.1118(2) 0.0988(1) 0.0206(5) Uani 1.00 1 d . . . C2 C 0.1514(3) 0.0877(2) 0.0350(1) 0.0219(6) Uani 1.00 1 d . . . C3 C 0.0744(3) 0.1351(2) -0.0157(1) 0.0284(7) Uani 1.00 1 d . . . C4 C -0.0358(4) 0.2083(2) -0.0018(1) 0.0328(7) Uani 1.00 1 d . . . C5 C -0.0724(4) 0.2350(2) 0.0609(1) 0.0319(7) Uani 1.00 1 d . . . C6 C 0.0036(3) 0.1866(2) 0.1117(1) 0.0253(6) Uani 1.00 1 d . . . C7 C 0.3028(4) -0.0150(3) -0.0366(1) 0.0317(8) Uani 1.00 1 d . . . C8 C -0.1522(4) 0.2670(2) 0.1936(2) 0.0354(8) Uani 1.00 1 d . . . C9 C 0.2976(3) -0.0876(2) 0.1477(1) 0.0302(7) Uani 1.00 1 d . . . H1 H 0.0972(3) 0.1178(2) -0.0592(1) 0.034(1) Uiso 1.00 1 c . . . H2 H -0.0876(4) 0.2409(2) -0.0365(1) 0.040(1) Uiso 1.00 1 c . . . H3 H -0.1479(4) 0.2854(2) 0.0694(1) 0.038(1) Uiso 1.00 1 c . . . H4 H 0.3826(4) -0.0644(3) -0.0346(1) 0.038(1) Uiso 1.00 1 c . . . H5 H 0.3417(4) 0.0387(3) -0.0611(1) 0.038(1) Uiso 1.00 1 c . . . H6 H 0.2094(4) -0.0406(3) -0.0567(1) 0.038(1) Uiso 1.00 1 c . . . H7 H -0.1417(4) 0.3292(2) 0.1737(2) 0.042(1) Uiso 1.00 1 c . . . H8 H -0.2495(4) 0.2374(2) 0.1800(2) 0.042(1) Uiso 1.00 1 c . . . H9 H -0.1533(4) 0.2746(2) 0.2392(2) 0.043(1) Uiso 1.00 1 c . . . H10 H 0.2849(3) -0.1366(2) 0.1798(1) 0.036(1) Uiso 1.00 1 c . . . H11 H 0.4079(3) -0.0807(2) 0.1375(1) 0.036(1) Uiso 1.00 1 c . . . H12 H 0.2400(3) -0.1058(2) 0.1100(1) 0.037(1) Uiso 1.00 1 c . . . 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 Te1 0.0181(1) 0.0227(1) 0.0164(1) 0.00098(5) -0.00064(5) -0.00016(5) Cl1 0.0270(4) 0.0362(4) 0.0259(3) -0.0076(3) 0.0045(3) -0.0004(2) Cl2 0.0257(3) 0.0531(4) 0.0301(4) -0.0122(3) 0.0001(3) -0.0012(3) O1 0.0288(9) 0.042(1) 0.0189(9) 0.009(1) 0.0014(8) -0.0032(9) O2 0.034(1) 0.028(1) 0.030(1) 0.0118(9) -0.0005(8) -0.0056(7) C1 0.021(1) 0.022(1) 0.019(1) -0.0018(9) -0.0018(9) 0.0018(8) C2 0.020(1) 0.025(1) 0.020(1) -0.004(1) 0.0004(9) 0.0006(9) C3 0.031(1) 0.032(1) 0.022(1) -0.009(1) -0.003(1) 0.005(1) C4 0.038(2) 0.026(1) 0.034(2) -0.006(1) -0.012(1) 0.011(1) C5 0.035(1) 0.021(1) 0.039(2) 0.003(1) -0.011(1) 0.003(1) C6 0.027(1) 0.020(1) 0.029(1) -0.000(1) -0.003(1) -0.000(1) C7 0.036(2) 0.036(2) 0.023(1) -0.004(1) 0.007(1) -0.005(1) C8 0.029(1) 0.029(1) 0.048(2) 0.006(1) 0.007(1) -0.007(1) C9 0.030(1) 0.032(1) 0.029(1) 0.008(1) -0.000(1) -0.000(1) #============================================================================== _computing_data_collection 'PROCESS-AUTO' _computing_cell_refinement 'PROCESS-AUTO' _computing_data_reduction 'CrystalStructure' _computing_structure_solution 'SIR92' _computing_structure_refinement 'CRYSTALS' _computing_publication_material 'CrystalStructure Ver. 2.00' _computing_molecular_graphics ? #============================================================================== # MOLECULAR GEOMETRY _geom_special_details ; ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY ; loop_ _geom_bond_atom_site_label_1 _geom_bond_site_symmetry_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Te1 . Cl1 . 2.5587(7) yes Te1 . Cl2 . 2.4829(7) yes Te1 . C1 . 2.104(2) yes Te1 . C9 . 2.111(3) yes O1 . C2 . 1.364(3) yes O1 . C7 . 1.433(3) yes O2 . C6 . 1.359(3) yes O2 . C8 . 1.433(3) yes C1 . C2 . 1.396(3) yes C1 . C6 . 1.402(4) yes C2 . C3 . 1.391(4) yes C3 . C4 . 1.389(4) yes C3 . H1 . 0.950 no C4 . C5 . 1.383(4) yes C4 . H2 . 0.950 no C5 . C6 . 1.395(4) yes C5 . H3 . 0.950 no C7 . H4 . 0.950 no C7 . H5 . 0.950 no C7 . H6 . 0.950 no C8 . H7 . 0.950 no C8 . H8 . 0.950 no C8 . H9 . 0.950 no C9 . H10 . 0.950 no C9 . H11 . 0.950 no C9 . H12 . 0.950 no loop_ _geom_angle_atom_site_label_1 _geom_angle_site_symmetry_1 _geom_angle_atom_site_label_2 _geom_angle_site_symmetry_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag Cl1 . Te1 . Cl2 . 172.29(2) yes Cl1 . Te1 . C1 . 87.48(7) yes Cl2 . Te1 . C1 . 88.32(7) yes Cl1 . Te1 . C9 . 85.06(8) yes Cl2 . Te1 . C9 . 89.56(8) yes C1 . Te1 . C9 . 102.66(11) yes C2 . O1 . C7 . 118.3(2) yes C6 . O2 . C8 . 118.7(2) yes Te1 . C1 . C2 . 126.61(18) yes Te1 . C1 . C6 . 113.33(18) yes C2 . C1 . C6 . 120.1(2) yes O1 . C2 . C1 . 115.6(2) yes O1 . C2 . C3 . 124.6(2) yes C1 . C2 . C3 . 119.8(2) yes C2 . C3 . C4 . 119.1(3) yes C2 . C3 . H1 . 120.32(16) no C4 . C3 . H1 . 120.53(17) no C3 . C4 . C5 . 122.1(3) yes C3 . C4 . H2 . 118.95(17) no C5 . C4 . H2 . 118.97(16) no C4 . C5 . C6 . 118.7(3) yes C4 . C5 . H3 . 120.79(16) no C6 . C5 . H3 . 120.52(17) no O2 . C6 . C1 . 115.1(2) yes O2 . C6 . C5 . 124.7(2) yes C1 . C6 . C5 . 120.1(3) yes O1 . C7 . H4 . 109.31(16) no O1 . C7 . H5 . 109.97(16) no H4 . C7 . H5 . 109.470 no O1 . C7 . H6 . 109.13(15) no H4 . C7 . H6 . 109.473 no H5 . C7 . H6 . 109.467 no O2 . C8 . H7 . 109.53(16) no O2 . C8 . H8 . 109.51(16) no H7 . C8 . H8 . 109.476 no O2 . C8 . H9 . 109.37(16) no H7 . C8 . H9 . 109.467 no H8 . C8 . H9 . 109.472 no Te1 . C9 . H10 . 109.40(8) no Te1 . C9 . H11 . 109.83(8) no H10 . C9 . H11 . 109.473 no Te1 . C9 . H12 . 109.19(8) no H10 . C9 . H12 . 109.474 no H11 . C9 . H12 . 109.466 no loop_ _geom_torsion_atom_site_label_1 _geom_torsion_site_symmetry_1 _geom_torsion_atom_site_label_2 _geom_torsion_site_symmetry_2 _geom_torsion_atom_site_label_3 _geom_torsion_site_symmetry_3 _geom_torsion_atom_site_label_4 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag Cl1 . Te1 . C1 . C2 . -103.1(4) yes Cl1 . Te1 . C1 . C6 . 76.8(3) yes Cl2 . Te1 . C1 . C2 . 70.4(4) yes Cl2 . Te1 . C1 . C6 . -109.7(3) yes C9 . Te1 . C1 . C2 . -18.7(5) yes C9 . Te1 . C1 . C6 . 161.1(4) yes C7 . O1 . C2 . C1 . 177.4(3) yes C7 . O1 . C2 . C3 . -2.0(6) yes C8 . O2 . C6 . C1 . -167.6(3) yes C8 . O2 . C6 . C5 . 12.7(6) yes Te1 . C1 . C2 . O1 . -2.2(4) yes Te1 . C1 . C2 . C3 . 177.2(2) yes C6 . C1 . C2 . O1 . 177.9(3) yes C6 . C1 . C2 . C3 . -2.7(5) yes Te1 . C1 . C6 . O2 . 2.3(3) yes Te1 . C1 . C6 . C5 . -177.9(3) yes C2 . C1 . C6 . O2 . -177.8(3) yes C2 . C1 . C6 . C5 . 2.0(5) yes O1 . C2 . C3 . C4 . -178.7(3) yes C1 . C2 . C3 . C4 . 1.9(5) yes C2 . C3 . C4 . C5 . -0.5(6) yes C3 . C4 . C5 . C6 . -0.2(6) yes C4 . C5 . C6 . O2 . 179.2(3) yes C4 . C5 . C6 . C1 . -0.5(5) yes loop_ _geom_contact_atom_site_label_1 _geom_contact_site_symmetry_1 _geom_contact_atom_site_label_2 _geom_contact_site_symmetry_2 _geom_contact_distance _geom_contact_publ_flag Te1 . Cl1 . 2.5587(7) yes Te1 . Cl1 8_555 3.4687(7) yes Te1 . Cl2 . 2.4829(7) yes Te1 . Cl2 8_455 3.9945(8) yes Te1 . O1 . 3.2716(18) yes Te1 . O2 . 2.8986(19) yes Te1 . C1 . 2.104(2) yes Te1 . C2 . 3.143(2) yes Te1 . C6 . 2.954(3) yes Te1 . C9 . 2.111(3) yes Te1 . H8 8_555 3.880(3) no Te1 . H9 8_555 3.708(3) no Te1 . H10 . 2.586(3) no Te1 . H11 . 2.592(3) no Te1 . H12 . 2.584(3) no Cl1 . Cl2 8_455 3.871(1) yes Cl1 . O2 . 3.480(2) yes Cl1 . C1 . 3.240(2) yes Cl1 . C3 2_555 3.866(3) yes Cl1 . C6 . 3.629(3) yes Cl1 . C7 2_555 3.905(3) yes Cl1 . C8 3_445 3.521(3) yes Cl1 . C8 6_545 3.904(3) yes Cl1 . C9 . 3.174(3) yes Cl1 . C9 8_455 3.559(3) yes Cl1 . H1 2_555 2.953(3) no Cl1 . H5 2_555 3.604(3) no Cl1 . H6 2_555 3.299(3) no Cl1 . H7 3_445 3.056(3) no Cl1 . H7 6_545 3.660(3) no Cl1 . H8 3_445 3.385(3) no Cl1 . H9 3_445 3.571(3) no Cl1 . H9 6_545 3.346(3) no Cl1 . H10 . 3.143(3) no Cl1 . H10 8_455 3.194(3) no Cl1 . H11 8_455 3.557(3) no Cl1 . H12 . 3.139(3) no Cl2 . O1 . 3.528(2) yes Cl2 . O2 8_555 3.617(2) yes Cl2 . C1 . 3.207(2) yes Cl2 . C2 . 3.708(3) yes Cl2 . C4 4_555 3.962(3) yes Cl2 . C7 2_655 3.505(3) yes Cl2 . C8 1_655 3.791(3) yes Cl2 . C8 8_555 3.764(4) yes Cl2 . C9 . 3.246(3) yes Cl2 . H2 4_555 3.152(3) no Cl2 . H4 2_655 2.968(3) no Cl2 . H5 2_655 3.406(3) no Cl2 . H6 2_655 3.610(3) no Cl2 . H8 1_655 2.853(3) no Cl2 . H9 8_555 3.115(4) no Cl2 . H10 . 3.918(3) no Cl2 . H10 3_555 3.911(3) no Cl2 . H11 . 2.893(3) no Cl2 . H12 . 3.822(3) no O1 . C1 . 2.335(3) yes O1 . C2 . 1.364(3) yes O1 . C2 2_555 3.963(3) yes O1 . C3 . 2.439(4) yes O1 . C3 2_555 3.510(4) yes O1 . C4 . 3.679(4) yes O1 . C4 2_555 3.653(4) yes O1 . C6 . 3.631(3) yes O1 . C7 . 1.433(3) yes O1 . C7 2_655 3.624(4) yes O1 . C9 . 2.877(4) yes O1 . H1 . 2.663(3) no O1 . H1 2_555 3.588(3) no O1 . H2 2_555 3.818(4) no O1 . H2 4_555 3.554(4) no O1 . H3 4_555 3.457(3) no O1 . H4 . 1.963(3) no O1 . H4 2_655 3.029(4) no O1 . H5 . 1.971(3) no O1 . H5 2_655 3.449(4) no O1 . H6 . 1.961(3) no O1 . H10 . 3.785(4) no O1 . H11 . 2.895(3) no O1 . H12 . 2.395(4) no O2 . C1 . 2.330(3) yes O2 . C2 . 3.622(3) yes O2 . C4 . 3.669(4) yes O2 . C5 . 2.440(3) yes O2 . C6 . 1.359(3) yes O2 . C8 . 1.433(3) yes O2 . C9 3_555 3.425(3) yes O2 . H3 . 2.668(3) no O2 . H6 2_555 3.699(4) no O2 . H7 . 1.966(4) no O2 . H8 . 1.966(4) no O2 . H8 8_555 3.773(4) no O2 . H9 . 1.965(3) no O2 . H9 8_555 3.656(4) no O2 . H10 3_555 2.912(3) no O2 . H11 3_555 3.160(3) no O2 . H12 3_555 3.728(3) no C1 . C2 . 1.396(3) yes C1 . C3 . 2.412(4) yes C1 . C4 . 2.763(4) yes C1 . C5 . 2.424(4) yes C1 . C6 . 1.402(4) yes C1 . C7 . 3.654(4) yes C1 . C7 2_555 3.937(4) yes C1 . C8 . 3.646(4) yes C1 . C9 . 3.291(4) yes C1 . H1 . 3.272(4) no C1 . H1 2_555 3.695(4) no C1 . H2 . 3.713(4) no C1 . H2 4_555 3.455(4) no C1 . H3 . 3.284(4) no C1 . H5 . 3.945(4) no C1 . H6 . 3.915(4) no C1 . H6 2_555 2.998(4) no C1 . H7 . 3.976(4) no C1 . H8 . 3.870(4) no C1 . H10 3_555 3.923(4) no C1 . H11 . 3.690(4) no C1 . H12 . 3.168(4) no C2 . C2 2_555 3.775(5) yes C2 . C3 . 1.391(4) yes C2 . C3 2_555 3.607(4) yes C2 . C4 . 2.398(4) yes C2 . C4 4_555 3.885(4) yes C2 . C5 . 2.802(4) yes C2 . C5 4_555 3.892(4) yes C2 . C6 . 2.424(4) yes C2 . C7 . 2.401(4) yes C2 . C7 2_555 3.920(4) yes C2 . C9 . 3.561(4) yes C2 . H1 . 2.043(4) no C2 . H1 2_555 3.531(4) no C2 . H2 . 3.251(4) no C2 . H2 4_555 3.202(4) no C2 . H3 . 3.752(4) no C2 . H3 4_555 3.239(4) no C2 . H4 . 3.183(4) no C2 . H4 2_655 3.903(4) no C2 . H5 . 2.632(4) no C2 . H6 . 2.629(4) no C2 . H6 2_555 3.113(4) no C2 . H11 . 3.794(4) no C2 . H12 . 3.157(4) no C3 . C3 2_555 3.956(5) yes C3 . C4 . 1.389(4) yes C3 . C4 4_555 3.914(4) yes C3 . C5 . 2.426(4) yes C3 . C5 4_555 3.568(4) yes C3 . C6 . 2.791(4) yes C3 . C7 . 2.837(4) yes C3 . C7 2_555 3.713(4) yes C3 . H1 . 0.950 no C3 . H2 . 2.027(4) no C3 . H2 4_555 3.466(4) no C3 . H3 . 3.282(4) no C3 . H3 4_555 2.792(4) no C3 . H4 . 3.773(4) no C3 . H5 . 2.758(4) no C3 . H6 . 2.788(4) no C3 . H6 2_555 3.087(4) no C3 . H12 2_555 3.295(4) no C4 . C5 . 1.383(4) yes C4 . C6 . 2.390(4) yes C4 . C7 2_555 3.549(4) yes C4 . H1 . 2.043(4) no C4 . H2 . 0.950 no C4 . H2 4_555 3.8876(17) no C4 . H3 . 2.040(4) no C4 . H3 4_555 3.529(4) no C4 . H4 2_555 3.582(4) no C4 . H4 3_555 3.432(5) no C4 . H5 4_455 3.839(4) no C4 . H6 2_555 2.972(4) no C4 . H12 2_555 3.143(4) no C5 . C6 . 1.395(4) yes C5 . C7 2_555 3.608(4) yes C5 . C8 . 2.857(4) yes C5 . C9 3_555 3.793(4) yes C5 . H1 . 3.280(4) no C5 . H1 4_455 3.415(4) no C5 . H2 . 2.022(4) no C5 . H3 . 0.950 no C5 . H4 2_555 3.530(4) no C5 . H4 3_555 3.736(5) no C5 . H5 4_455 3.179(4) no C5 . H6 2_555 2.898(4) no C5 . H7 . 2.727(4) no C5 . H8 . 2.872(4) no C5 . H9 . 3.788(4) no C5 . H10 3_555 3.861(4) no C5 . H11 3_555 3.279(4) no C5 . H12 3_555 3.671(4) no C6 . C7 2_555 3.804(4) yes C6 . C8 . 2.403(4) yes C6 . C9 3_555 3.587(4) yes C6 . H1 . 3.741(4) no C6 . H2 . 3.246(4) no C6 . H2 4_555 3.880(4) no C6 . H3 . 2.048(4) no C6 . H4 2_555 3.967(4) no C6 . H6 2_555 2.907(4) no C6 . H7 . 2.632(4) no C6 . H8 . 2.635(4) no C6 . H9 . 3.183(4) no C6 . H10 3_555 3.312(4) no C6 . H11 3_555 3.313(4) no C6 . H12 3_555 3.558(4) no C7 . C7 2_655 3.649(6) yes C7 . C9 . 3.941(4) yes C7 . H1 . 2.543(5) no C7 . H2 2_555 3.883(4) no C7 . H3 2_555 3.978(4) no C7 . H3 4_555 3.242(4) no C7 . H4 . 0.950 no C7 . H4 2_655 3.202(6) no C7 . H5 . 0.950 no C7 . H5 2_655 3.606(6) no C7 . H6 . 0.950 no C7 . H7 4_555 3.836(5) no C7 . H11 . 3.815(4) no C7 . H11 2_655 3.450(4) no C7 . H12 . 3.320(4) no C8 . C9 3_555 3.692(4) yes C8 . H1 4_455 3.820(4) no C8 . H3 . 2.581(4) no C8 . H5 4_455 3.819(5) no C8 . H7 . 0.950 no C8 . H8 . 0.950 no C8 . H9 . 0.950 no C8 . H10 3_555 3.351(4) no C8 . H10 6_555 3.136(4) no C8 . H11 3_555 3.138(4) no C9 . H1 2_555 3.793(4) no C9 . H2 2_555 3.573(4) no C9 . H3 3_545 3.769(4) no C9 . H4 . 3.852(4) no C9 . H5 2_655 3.568(4) no C9 . H7 3_545 3.136(4) no C9 . H9 3_545 3.995(4) no C9 . H9 6_545 3.238(4) no C9 . H10 . 0.950 no C9 . H11 . 0.950 no C9 . H12 . 0.950 no H1 . H2 . 2.332(4) no H1 . H2 4_555 3.819(4) no H1 . H3 4_555 2.516(4) no H1 . H4 . 3.487(4) no H1 . H5 . 2.311(4) no H1 . H6 . 2.363(5) no H1 . H6 2_555 3.663(4) no H1 . H7 4_555 3.300(4) no H1 . H8 4_555 3.436(4) no H1 . H12 2_555 3.010(4) no H2 . H3 . 2.330(4) no H2 . H3 4_555 3.751(4) no H2 . H4 2_555 3.751(4) no H2 . H4 3_555 3.168(4) no H2 . H5 4_455 3.679(4) no H2 . H6 2_555 3.502(4) no H2 . H10 2_555 3.680(4) no H2 . H12 2_555 2.710(4) no H3 . H4 2_555 3.676(4) no H3 . H4 3_555 3.710(5) no H3 . H4 4_455 3.894(4) no H3 . H5 4_455 2.416(4) no H3 . H6 2_555 3.400(4) no H3 . H6 4_455 3.701(4) no H3 . H7 . 2.239(4) no H3 . H8 . 2.526(4) no H3 . H9 . 3.516(4) no H3 . H10 3_555 3.943(4) no H3 . H11 3_555 3.059(4) no H3 . H12 3_555 3.810(4) no H4 . H4 2_655 2.999(6) no H4 . H5 . 1.551 no H4 . H5 2_655 3.057(6) no H4 . H6 . 1.551 no H4 . H8 2_555 3.986(5) no H4 . H11 . 3.574(4) no H4 . H11 2_655 3.396(4) no H4 . H12 . 3.269(4) no H5 . H5 2_655 3.808(6) no H5 . H6 . 1.551 no H5 . H7 4_555 2.951(5) no H5 . H11 2_655 2.683(4) no H5 . H12 2_655 3.750(4) no H6 . H7 4_555 3.972(5) no H6 . H8 2_555 3.725(4) no H6 . H11 2_655 3.970(4) no H6 . H12 . 3.571(4) no H7 . H8 . 1.551 no H7 . H9 . 1.551 no H7 . H10 3_555 3.018(4) no H7 . H10 6_555 3.292(4) no H7 . H11 3_555 2.426(4) no H7 . H12 3_555 3.711(4) no H8 . H9 . 1.551 no H8 . H9 8_455 3.798(3) no H8 . H10 6_555 3.388(4) no H8 . H11 3_555 3.886(4) no H9 . H10 3_555 3.528(4) no H9 . H10 6_555 2.344(4) no H9 . H11 3_555 3.542(4) no H9 . H11 6_555 3.867(4) no H9 . H12 6_555 3.598(4) no H10 . H11 . 1.551 no H10 . H12 . 1.551 no H11 . H12 . 1.551 no #============================================================================== # Additional structures and associated data_? identifiers # should be added at this point if there is more than one # structure analysis in the CIF. #============================================================================== # End of CIF #============================================================================== data__EtPhiTeBr2__ _database_code_CSD 195257 _audit_creation_date '2002-10-07' _audit_creation_method 'by CrystalStructure v2.00' _audit_update_record ? #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C10 H14 Br2 O2 Te ' _chemical_formula_moiety 'C10 H14 Br2 O2 Te ' _chemical_formula_weight 453.63 _chemical_melting_point ? #============================================================================== # CRYSTAL DATA _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'Pbca' _symmetry_Int_Tables_number 61 loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' '-x,-y,-z' '-x+1/2,y+1/2,z' 'x+1/2,-y+1/2,-z' 'x,-y+1/2,z+1/2' '-x,y+1/2,-z+1/2' '-x+1/2,-y,z+1/2' 'x+1/2,y,-z+1/2' #------------------------------------------------------------------------------ _cell_length_a 6.8905(2) _cell_length_b 15.5279(8) _cell_length_c 26.0281(7) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 2784.9(1) _cell_formula_units_Z 8 _cell_measurement_reflns_used 40268 _cell_measurement_theta_min 2.0 _cell_measurement_theta_max 27.5 _cell_measurement_temperature 173.1 #------------------------------------------------------------------------------ _exptl_crystal_description 'block' _exptl_crystal_colour 'colorless' _exptl_crystal_size_max 0.40 _exptl_crystal_size_mid 0.30 _exptl_crystal_size_min 0.30 _exptl_crystal_density_diffrn 2.164 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_absorpt_coefficient_mu 7.874 _exptl_absorpt_correction_type none #============================================================================== # EXPERIMENTAL DATA _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.7107 _diffrn_measurement_device_type 'Rigaku RAXIS-RAPID' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 10.00 _diffrn_reflns_number 23470 _diffrn_reflns_av_R_equivalents 0.040 _diffrn_reflns_theta_max 27.43 _diffrn_measured_fraction_theta_max 0.9970 _diffrn_reflns_theta_full 27.50 _diffrn_measured_fraction_theta_full 0.9872 _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_l_min -32 _diffrn_reflns_limit_l_max 33 #============================================================================== # REFINEMENT DATA _refine_special_details ; Refinement using reflections with F^2^ > -10.0 sigma(F^2^). The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 3591 _reflns_number_gt 2806 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0340 _refine_ls_wR_factor_ref 0.1320 _refine_ls_hydrogen_treatment refall _refine_ls_number_reflns 3133 _refine_ls_number_parameters 150 _refine_ls_goodness_of_fit_ref 1.021 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[0.003Fo^2^ + 1.000\s^2^(Fo)]/(4Fo^2^)' _refine_ls_shift/su_max 0.0000 _refine_diff_density_max 1.90 _refine_diff_density_min -0.98 _refine_ls_extinction_method none _refine_ls_extinction_coef ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.006 0.003 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; 'H' 'H' 0.000 0.000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; 'O' 'O' 0.017 0.010 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; 'Br' 'Br' -0.557 2.708 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; 'Te' 'Te' -0.474 1.812 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; #============================================================================== # ATOMIC COORDINATES AND THERMAL PARAMETERS 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 Te1 Te 0.05763(4) 0.01283(2) 0.59223(1) 0.0238(1) Uani 1.00 1 d . . . Br1 Br 0.18962(8) 0.10543(4) 0.51324(2) 0.0397(2) Uani 1.00 1 d . . . Br2 Br -0.03487(8) -0.07670(3) 0.67663(2) 0.0368(1) Uani 1.00 1 d . . . O1 O 0.3859(5) 0.0759(2) 0.6730(1) 0.0350(9) Uani 1.00 1 d . . . O2 O -0.2068(5) 0.1571(2) 0.6017(1) 0.0333(8) Uani 1.00 1 d . . . C1 C 0.0928(6) 0.1223(3) 0.6381(1) 0.0235(9) Uani 1.00 1 d . . . C2 C 0.2484(6) 0.1383(3) 0.6711(2) 0.027(1) Uani 1.00 1 d . . . C3 C 0.2536(7) 0.2145(3) 0.6979(2) 0.031(1) Uani 1.00 1 d . . . C4 C 0.1049(7) 0.2732(3) 0.6937(2) 0.032(1) Uani 1.00 1 d . . . C5 C -0.0535(7) 0.2577(3) 0.6614(2) 0.031(1) Uani 1.00 1 d . . . C6 C -0.0595(6) 0.1818(3) 0.6340(2) 0.030(1) Uani 1.00 1 d . . . C7 C 0.5366(8) 0.0860(4) 0.7100(2) 0.044(1) Uani 1.00 1 d . . . C8 C -0.3544(7) 0.2182(4) 0.5896(2) 0.037(1) Uani 1.00 1 d . . . C9 C 0.3324(7) -0.0526(4) 0.5926(2) 0.033(1) Uani 1.00 1 d . . . C10 C 0.3154(8) -0.1291(4) 0.5568(2) 0.046(1) Uani 1.00 1 d . . . H1 H 0.3611(7) 0.2269(3) 0.7195(2) 0.037(1) Uiso 1.00 1 c . . . H2 H 0.1099(7) 0.3251(3) 0.7130(2) 0.038(1) Uiso 1.00 1 c . . . H3 H -0.1553(7) 0.2987(3) 0.6586(2) 0.037(2) Uiso 1.00 1 c . . . H4 H 0.4818(8) 0.0875(4) 0.7435(2) 0.052(2) Uiso 1.00 1 c . . . H5 H 0.6241(8) 0.0389(4) 0.7076(2) 0.052(2) Uiso 1.00 1 c . . . H6 H 0.6045(8) 0.1382(4) 0.7037(2) 0.052(2) Uiso 1.00 1 c . . . H7 H -0.2976(7) 0.2667(4) 0.5732(2) 0.044(2) Uiso 1.00 1 c . . . H8 H -0.4174(7) 0.2360(4) 0.6202(2) 0.044(2) Uiso 1.00 1 c . . . H9 H -0.4466(7) 0.1925(4) 0.5671(2) 0.044(2) Uiso 1.00 1 c . . . H10 H 0.4315(7) -0.0149(4) 0.5809(2) 0.039(2) Uiso 1.00 1 c . . . H11 H 0.3622(7) -0.0717(4) 0.6264(2) 0.040(2) Uiso 1.00 1 c . . . H12 H 0.4347(8) -0.1598(4) 0.5563(2) 0.055(2) Uiso 1.00 1 c . . . H13 H 0.2860(8) -0.1095(4) 0.5231(2) 0.055(2) Uiso 1.00 1 c . . . H14 H 0.2148(8) -0.1660(4) 0.5685(2) 0.055(2) Uiso 1.00 1 c . . . 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 Te1 0.0239(2) 0.0223(2) 0.0252(2) -0.00064(9) -0.00370(9) -0.00333(9) Br1 0.0531(4) 0.0412(3) 0.0248(3) -0.0084(2) -0.0059(2) 0.0030(2) Br2 0.0452(3) 0.0245(3) 0.0408(3) -0.0041(2) 0.0094(2) 0.0014(2) O1 0.031(2) 0.035(2) 0.039(2) 0.002(1) -0.023(1) -0.008(1) O2 0.029(2) 0.031(2) 0.040(2) 0.005(1) -0.012(1) -0.004(1) C1 0.025(2) 0.021(2) 0.024(2) -0.005(2) 0.003(2) -0.001(1) C2 0.025(2) 0.031(2) 0.025(2) -0.005(2) 0.002(2) 0.008(2) C3 0.034(2) 0.033(2) 0.025(2) -0.013(2) 0.001(2) -0.002(2) C4 0.044(2) 0.026(2) 0.025(2) -0.006(2) 0.001(2) -0.003(2) C5 0.041(3) 0.020(2) 0.030(2) -0.002(2) 0.005(2) 0.002(2) C6 0.036(2) 0.020(2) 0.035(2) -0.002(2) 0.004(2) -0.001(2) C7 0.037(3) 0.048(3) 0.045(3) -0.001(2) -0.014(2) 0.004(2) C8 0.030(2) 0.040(3) 0.041(2) 0.008(2) -0.006(2) 0.015(2) C9 0.026(2) 0.037(3) 0.036(2) 0.002(2) 0.010(2) -0.003(2) C10 0.046(3) 0.044(3) 0.046(3) 0.019(2) 0.000(2) -0.014(2) #============================================================================== _computing_data_collection 'PROCESS-AUTO' _computing_cell_refinement 'PROCESS-AUTO' _computing_data_reduction 'CrystalStructure' _computing_structure_solution 'SIR92' _computing_structure_refinement 'CRYSTALS' _computing_publication_material 'CrystalStructure Ver. 2.00' _computing_molecular_graphics ? #============================================================================== # MOLECULAR GEOMETRY _geom_special_details ; ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY ; loop_ _geom_bond_atom_site_label_1 _geom_bond_site_symmetry_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Te1 . Br1 . 2.6687(6) yes Te1 . Br2 . 2.6766(6) yes Te1 . C1 . 2.091(4) yes Te1 . C9 . 2.149(5) yes O1 . C2 . 1.356(6) yes O1 . C7 . 1.426(6) yes O2 . C6 . 1.373(6) yes O2 . C8 . 1.426(6) yes C1 . C2 . 1.396(6) yes C1 . C6 . 1.403(6) yes C2 . C3 . 1.374(7) yes C3 . C4 . 1.376(7) yes C3 . H1 . 0.950 no C4 . C5 . 1.398(7) yes C4 . H2 . 0.950 no C5 . C6 . 1.378(7) yes C5 . H3 . 0.950 no C7 . H4 . 0.950 no C7 . H5 . 0.950 no C7 . H6 . 0.950 no C8 . H7 . 0.950 no C8 . H8 . 0.950 no C8 . H9 . 0.950 no C9 . C10 . 1.515(7) yes C9 . H10 . 0.950 no C9 . H11 . 0.950 no C10 . H12 . 0.950 no C10 . H13 . 0.950 no C10 . H14 . 0.950 no loop_ _geom_angle_atom_site_label_1 _geom_angle_site_symmetry_1 _geom_angle_atom_site_label_2 _geom_angle_site_symmetry_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag Br1 . Te1 . Br2 . 173.35(2) yes Br1 . Te1 . C1 . 87.81(11) yes Br2 . Te1 . C1 . 88.96(11) yes Br1 . Te1 . C9 . 87.62(13) yes Br2 . Te1 . C9 . 87.71(13) yes C1 . Te1 . C9 . 106.24(18) yes C2 . O1 . C7 . 117.1(4) yes C6 . O2 . C8 . 118.5(4) yes Te1 . C1 . C2 . 125.8(3) yes Te1 . C1 . C6 . 113.9(3) yes C2 . C1 . C6 . 120.3(4) yes O1 . C2 . C1 . 115.7(4) yes O1 . C2 . C3 . 125.3(4) yes C1 . C2 . C3 . 119.0(4) yes C2 . C3 . C4 . 120.7(4) yes C2 . C3 . H1 . 119.7(3) no C4 . C3 . H1 . 119.6(3) no C3 . C4 . C5 . 121.0(4) yes C3 . C4 . H2 . 119.5(3) no C5 . C4 . H2 . 119.5(3) no C4 . C5 . C6 . 118.8(4) yes C4 . C5 . H3 . 120.5(3) no C6 . C5 . H3 . 120.7(3) no O2 . C6 . C1 . 114.6(4) yes O2 . C6 . C5 . 125.4(4) yes C1 . C6 . C5 . 120.1(4) yes O1 . C7 . H4 . 109.4(3) no O1 . C7 . H5 . 109.4(3) no H4 . C7 . H5 . 109.475 no O1 . C7 . H6 . 109.6(3) no H4 . C7 . H6 . 109.474 no H5 . C7 . H6 . 109.472(3) no O2 . C8 . H7 . 109.5(3) no O2 . C8 . H8 . 109.4(2) no H7 . C8 . H8 . 109.467(4) no O2 . C8 . H9 . 109.5(3) no H7 . C8 . H9 . 109.460 no H8 . C8 . H9 . 109.474 no Te1 . C9 . C10 . 107.5(3) yes Te1 . C9 . H10 . 109.91(14) no C10 . C9 . H10 . 109.9(3) no Te1 . C9 . H11 . 110.03(12) no C10 . C9 . H11 . 110.0(3) no H10 . C9 . H11 . 109.466 no C9 . C10 . H12 . 109.5(3) no C9 . C10 . H13 . 109.5(3) no H12 . C10 . H13 . 109.477 no C9 . C10 . H14 . 109.4(3) no H12 . C10 . H14 . 109.474 no H13 . C10 . H14 . 109.476 no loop_ _geom_torsion_atom_site_label_1 _geom_torsion_site_symmetry_1 _geom_torsion_atom_site_label_2 _geom_torsion_site_symmetry_2 _geom_torsion_atom_site_label_3 _geom_torsion_site_symmetry_3 _geom_torsion_atom_site_label_4 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag Br1 . Te1 . C1 . C2 . -99.9(7) yes Br1 . Te1 . C1 . C6 . 81.0(6) yes Br2 . Te1 . C1 . C2 . 74.3(7) yes Br2 . Te1 . C1 . C6 . -104.8(6) yes C9 . Te1 . C1 . C2 . -13.0(9) yes C9 . Te1 . C1 . C6 . 167.9(6) yes Br1 . Te1 . C9 . C10 . -89.2(6) yes Br2 . Te1 . C9 . C10 . 95.6(6) yes C1 . Te1 . C9 . C10 . -176.2(6) yes C7 . O1 . C2 . C1 . -173.9(6) yes C7 . O1 . C2 . C3 . 7.4(1) yes C8 . O2 . C6 . C1 . -171.5(6) yes C8 . O2 . C6 . C5 . 8.9(1) yes Te1 . C1 . C2 . O1 . -0.4(6) yes Te1 . C1 . C2 . C3 . 178.4(4) yes C6 . C1 . C2 . O1 . 178.7(5) yes C6 . C1 . C2 . C3 . -2.5(9) yes Te1 . C1 . C6 . O2 . 1.5(6) yes Te1 . C1 . C6 . C5 . -178.9(4) yes C2 . C1 . C6 . O2 . -177.7(5) yes C2 . C1 . C6 . C5 . 2.0(9) yes O1 . C2 . C3 . C4 . -179.2(5) yes C1 . C2 . C3 . C4 . 2.1(9) yes C2 . C3 . C4 . C5 . -1.2(9) yes C3 . C4 . C5 . C6 . 0.6(9) yes C4 . C5 . C6 . O2 . 178.7(6) yes C4 . C5 . C6 . C1 . -1.0(9) yes loop_ _geom_contact_atom_site_label_1 _geom_contact_site_symmetry_1 _geom_contact_atom_site_label_2 _geom_contact_site_symmetry_2 _geom_contact_distance _geom_contact_publ_flag Te1 . Br1 . 2.6687(6) yes Te1 . Br1 2_556 3.7163(5) yes Te1 . Br2 . 2.6766(6) yes Te1 . O1 . 3.240(3) yes Te1 . O2 . 2.898(3) yes Te1 . C1 . 2.091(4) yes Te1 . C2 . 3.120(5) yes Te1 . C6 . 2.953(5) yes Te1 . C9 . 2.149(5) yes Te1 . C10 . 2.977(5) yes Te1 . H10 . 2.629(5) no Te1 . H11 . 2.630(5) no Te1 . H13 . 3.053(5) no Te1 . H14 . 3.045(6) no Br1 . O2 . 3.661(4) yes Br1 . C1 . 3.327(4) yes Br1 . C9 . 3.356(5) yes Br1 . H7 4_556 3.002(5) no Br1 . H9 1_655 3.175(5) no Br1 . H10 . 3.062(5) no Br1 . H12 2_656 3.269(6) no Br1 . H13 . 3.412(6) no Br1 . H13 2_556 3.412(5) no Br1 . H14 2_556 3.629(5) no Br2 . C1 . 3.366(4) yes Br2 . C9 . 3.365(4) yes Br2 . H1 3_545 3.462(5) no Br2 . H2 3_545 3.435(5) no Br2 . H2 6_546 3.293(4) no Br2 . H3 3_445 2.919(5) no Br2 . H4 8_456 3.291(6) no Br2 . H5 1_455 3.064(6) no Br2 . H5 8_456 3.675(6) no Br2 . H8 3_445 3.275(6) no Br2 . H11 . 3.033(4) no Br2 . H14 . 3.579(5) no O1 . O2 1_655 3.593(5) yes O1 . C1 . 2.329(5) yes O1 . C2 . 1.356(6) yes O1 . C3 . 2.424(6) yes O1 . C4 . 3.664(6) yes O1 . C6 . 3.627(6) yes O1 . C7 . 1.426(6) yes O1 . C8 1_655 3.577(6) yes O1 . C9 . 2.915(6) yes O1 . H1 . 2.643(6) no O1 . H4 . 1.959(7) no O1 . H4 8_456 3.536(6) no O1 . H5 . 1.958(6) no O1 . H5 8_456 3.640(6) no O1 . H6 . 1.960(6) no O1 . H8 1_655 3.146(7) no O1 . H9 1_655 3.493(6) no O1 . H10 . 2.799(6) no O1 . H11 . 2.599(6) no O2 . C1 . 2.335(5) yes O2 . C2 . 3.631(5) yes O2 . C4 . 3.687(6) yes O2 . C5 . 2.444(6) yes O2 . C6 . 1.373(6) yes O2 . C7 1_455 3.507(7) yes O2 . C8 . 1.426(6) yes O2 . H3 . 2.674(6) no O2 . H5 1_455 3.510(7) no O2 . H6 1_455 2.972(7) no O2 . H7 . 1.959(6) no O2 . H8 . 1.959(6) no O2 . H9 . 1.960(5) no O2 . H10 1_455 3.693(6) no O2 . H12 3_555 3.605(7) no O2 . H13 2_556 3.375(7) no C1 . C2 . 1.396(6) yes C1 . C3 . 2.387(6) yes C1 . C4 . 2.755(6) yes C1 . C5 . 2.410(7) yes C1 . C6 . 1.403(6) yes C1 . C7 . 3.631(6) yes C1 . C8 . 3.648(6) yes C1 . C9 . 3.392(7) yes C1 . H1 . 3.247(6) no C1 . H2 . 3.705(6) no C1 . H3 . 3.272(7) no C1 . H4 8_456 3.222(7) no C1 . H10 . 3.493(6) no C1 . H11 . 3.552(7) no C2 . C3 . 1.374(7) yes C2 . C4 . 2.390(7) yes C2 . C5 . 2.798(7) yes C2 . C6 . 2.427(6) yes C2 . C7 . 2.374(6) yes C2 . C7 8_456 3.516(7) yes C2 . C8 1_655 3.678(6) yes C2 . C9 . 3.646(7) yes C2 . H1 . 2.021(6) no C2 . H2 . 3.243(7) no C2 . H4 . 2.601(7) no C2 . H4 8_456 2.990(7) no C2 . H5 . 3.161(7) no C2 . H5 8_456 3.619(7) no C2 . H6 . 2.597(6) no C2 . H6 8_456 3.406(7) no C2 . H8 1_655 3.059(6) no C2 . H9 1_655 3.528(6) no C2 . H10 . 3.572(7) no C2 . H11 . 3.549(7) no C3 . C4 . 1.376(7) yes C3 . C5 . 2.414(7) yes C3 . C6 . 2.771(6) yes C3 . C7 . 2.808(7) yes C3 . C7 8_456 3.458(7) yes C3 . H1 . 0.950 no C3 . H1 8_456 3.461(5) no C3 . H2 . 2.021(7) no C3 . H3 . 3.270(7) no C3 . H4 . 2.788(7) no C3 . H4 8_456 3.118(7) no C3 . H6 . 2.696(7) no C3 . H6 8_456 3.003(7) no C3 . H8 1_655 3.055(7) no C4 . C5 . 1.398(7) yes C4 . C6 . 2.390(6) yes C4 . H1 . 2.021(7) no C4 . H1 8_456 2.906(6) no C4 . H2 . 0.950 no C4 . H3 . 2.051(7) no C4 . H4 8_456 3.422(8) no C4 . H6 8_456 3.394(8) no C4 . H11 3_555 2.986(7) no C4 . H14 3_555 3.614(7) no C5 . C6 . 1.378(7) yes C5 . C8 . 2.859(7) yes C5 . C10 3_555 3.633(7) yes C5 . H1 . 3.267(7) no C5 . H1 8_456 3.191(6) no C5 . H2 . 2.041(7) no C5 . H3 . 0.950 no C5 . H4 8_456 3.629(8) no C5 . H6 1_455 3.196(7) no C5 . H7 . 2.850(7) no C5 . H8 . 2.748(7) no C5 . H11 3_555 3.096(7) no C5 . H12 3_555 3.130(8) no C5 . H14 3_555 3.564(7) no C6 . C7 1_455 3.726(7) yes C6 . C8 . 2.405(7) yes C6 . H1 . 3.721(6) no C6 . H2 . 3.247(6) no C6 . H3 . 2.034(7) no C6 . H4 8_456 3.521(8) no C6 . H5 1_455 3.654(7) no C6 . H6 1_455 3.020(7) no C6 . H7 . 2.633(6) no C6 . H8 . 2.630(7) no C6 . H9 . 3.189(7) no C6 . H12 3_555 3.298(8) no C7 . H1 . 2.512(8) no C7 . H1 8_556 3.626(7) no C7 . H4 . 0.950 no C7 . H4 8_556 3.297(4) no C7 . H5 . 0.950 no C7 . H5 8_456 3.635(7) no C7 . H6 . 0.950 no C7 . H8 1_655 3.315(8) no C7 . H11 . 3.490(8) no C8 . H3 . 2.583(7) no C8 . H6 1_455 3.234(8) no C8 . H7 . 0.950 no C8 . H8 . 0.950 no C8 . H9 . 0.950 no C8 . H12 3_555 3.565(7) no C8 . H13 2_556 3.415(8) no C8 . H14 3_455 3.114(8) no C9 . C10 . 1.515(7) yes C9 . H2 3_545 3.685(7) no C9 . H3 3_545 3.636(7) no C9 . H10 . 0.950 no C9 . H11 . 0.950 no C9 . H12 . 2.039(7) no C9 . H13 . 2.039(7) no C9 . H14 . 2.038(8) no C10 . H3 3_545 3.709(7) no C10 . H7 3_545 3.720(7) no C10 . H9 2_556 3.491(7) no C10 . H10 . 2.044(8) no C10 . H11 . 2.045(7) no C10 . H12 . 0.950 no C10 . H13 . 0.950 no C10 . H14 . 0.950 no H1 . H2 . 2.313(7) no H1 . H2 8_556 2.890(6) no H1 . H3 8_556 3.367(6) no H1 . H4 . 2.402(8) no H1 . H4 8_456 3.528(7) no H1 . H5 . 3.450(8) no H1 . H6 . 2.208(8) no H1 . H6 8_456 3.002(7) no H1 . H8 1_655 3.004(6) no H2 . H3 . 2.348(7) no H2 . H5 3_555 3.694(8) no H2 . H6 8_456 3.622(8) no H2 . H11 3_555 2.773(7) no H3 . H6 1_455 3.215(8) no H3 . H7 . 2.479(7) no H3 . H8 . 2.282(7) no H3 . H9 . 3.523(7) no H3 . H11 3_555 2.971(7) no H3 . H12 3_555 3.132(7) no H4 . H4 8_456 3.4617(12) no H4 . H4 8_556 3.4617(12) no H4 . H5 . 1.551 no H4 . H5 8_456 2.875(5) no H4 . H6 . 1.551 no H4 . H6 8_456 3.044(5) no H5 . H6 . 1.55136(8) no H5 . H10 . 3.650(7) no H5 . H11 . 3.266(7) no H6 . H8 1_655 2.656(7) no H6 . H9 1_655 3.672(7) no H7 . H8 . 1.551 no H7 . H9 . 1.551 no H7 . H12 3_555 2.784(7) no H7 . H13 2_556 3.500(8) no H7 . H14 3_455 3.060(8) no H8 . H9 . 1.551 no H8 . H14 3_455 2.886(8) no H9 . H10 1_455 3.348(8) no H9 . H12 2_556 3.254(7) no H9 . H13 2_556 2.898(7) no H9 . H14 3_455 2.871(8) no H10 . H11 . 1.551 no H10 . H12 . 2.339(8) no H10 . H13 . 2.330(8) no H10 . H14 . 2.800(8) no H11 . H12 . 2.334(7) no H11 . H13 . 2.802(7) no H11 . H14 . 2.335(8) no H12 . H13 . 1.551 no H12 . H14 . 1.551 no H13 . H14 . 1.551 no #============================================================================== # Additional structures and associated data_? identifiers # should be added at this point if there is more than one # structure analysis in the CIF. #============================================================================== # End of CIF #==============================================================================