#------------------------------------------------------------------------------ #$Date: 2025-08-18 23:52:38 +0100 (Mon, 18 Aug 2025) $ #$Revision: 301791 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/89/2008917.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2008917 loop_ _publ_author_name 'Zukerman-Schpector, J.' 'Camillo, Robinson L.' 'Comasseto, Jo\~ao V.' 'Santos, Rute A.' 'Caracelli, I.' _publ_section_title ; Trichloro[(Z)-2-chloro-1,2-diphenylvinyl]tellurium(IV) ; _journal_issue 9 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1577 _journal_page_last 1579 _journal_paper_doi 10.1107/S0108270199006964 _journal_volume 55 _journal_year 1999 _chemical_formula_iupac '[Te (C14 H10 Cl) Cl3]' _chemical_formula_moiety 'C14 H10 Cl4 Te1' _chemical_formula_sum 'C14 H10 Cl4 Te' _chemical_formula_weight 447.62 _chemical_name_systematic ; Trichloro[(Z)-2-chloro-1,2-diphenylvinyl]tellurium(IV) ; _space_group_IT_number 29 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_Hall 'P 2c -2ac' _symmetry_space_group_name_H-M 'P c a 21' _audit_creation_method 'manual editing of SHELXL97.CIF' _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 21.031(3) _cell_length_b 8.2010(8) _cell_length_c 9.2150(10) _cell_measurement_reflns_used 25 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 17.67 _cell_measurement_theta_min 9.96 _cell_volume 1589.4(3) _computing_cell_refinement 'CAD-4 Software' _computing_data_collection 'CAD-4 Software (Enraf-Nonius,1989)' _computing_data_reduction 'MolEN (Fair, 1990)' _computing_molecular_graphics 'ZORTEP (Zsolnai, 1995)' _computing_publication_material SHELXL97 _computing_structure_refinement 'SHELXL97 (Sheldrick, 1997)' _computing_structure_solution 'SHELXS97 (Sheldrick, 1990)' _diffrn_ambient_temperature 293(2) _diffrn_measurement_device_type 'Enraf-Nonius CAD-4' _diffrn_measurement_method \w/2\q _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.043 _diffrn_reflns_av_sigmaI/netI 0.050 _diffrn_reflns_limit_h_max 24 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_k_min -9 _diffrn_reflns_limit_l_max 10 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_number 2873 _diffrn_reflns_theta_max 25 _diffrn_reflns_theta_min 1.94 _diffrn_standards_decay_% 0.9 _diffrn_standards_interval_time 30 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 2.527 _exptl_absorpt_correction_T_max 0.703 _exptl_absorpt_correction_T_min 0.472 _exptl_absorpt_correction_type \y-scan _exptl_absorpt_process_details 'North et al., 1968' _exptl_crystal_colour brown _exptl_crystal_density_diffrn 1.871 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_description irregular _exptl_crystal_F_000 856 _exptl_crystal_size_max 0.35 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.15 _refine_diff_density_max 0.379 _refine_diff_density_min -0.485 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.090 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 148 _refine_ls_number_reflns 1495 _refine_ls_number_restraints 1 _refine_ls_restrained_S_all 1.089 _refine_ls_R_factor_all 0.066 _refine_ls_R_factor_gt 0.030 _refine_ls_shift/su_max '< 0.001' _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.0236P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_ref 0.069 _reflns_number_gt 1058 _reflns_number_total 1495 _reflns_threshold_expression F^2^>2\sF^2^ _cod_data_source_file gs1044.cif _cod_data_source_block s97 _cod_depositor_comments ; The following automatic conversions were performed: '_exptl_crystal_density_meas' value 'not measured' was changed to '?' - the value is perceived as not measured. Automatic conversion script Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas The following automatic conversions were performed: '_refine_ls_weighting_scheme' value 'calc w = 1/[\s^2^(Fo^2^)+(0.0236P)^2^] where P=(Fo^2^+2Fc^2^)/3' was changed to 'calc'. New tag '_refine_ls_weighting_details' was created. The value of the new tag was set to 'w = 1/[\s^2^(Fo^2^)+(0.0236P)^2^] where P=(Fo^2^+2Fc^2^)/3'. Automatic conversion script Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas ; _cod_original_formula_sum 'C14 H10 Cl4 Te1' _cod_database_code 2008917 _cod_database_fobs_code 2008917 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z+1/2' '-x+1/2, y, z+1/2' 'x+1/2, -y, z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_type_symbol Te 0.38710(2) 0.07239(6) 0.41638(12) 0.04740(16) Uani d . 1 . . Te Cl1 0.3898(2) 0.1185(4) 0.6810(4) 0.0731(11) Uani d . 1 . . Cl Cl2 0.3872(3) 0.0560(4) 0.1494(5) 0.0859(15) Uani d . 1 . . Cl Cl3 0.49228(9) 0.1393(3) 0.4106(7) 0.0726(7) Uani d . 1 . . Cl Cl4 0.24660(10) 0.1327(2) 0.4130(8) 0.0748(7) Uani d . 1 . . Cl C1 0.3496(3) 0.3130(8) 0.3983(18) 0.038(3) Uani d . 1 . . C C2 0.2875(4) 0.3192(10) 0.3945(16) 0.048(3) Uani d . 1 . . C C3 0.3940(2) 0.4498(6) 0.4043(9) 0.0402(18) Uani d G 1 . . C C4 0.3985(3) 0.5406(7) 0.5313(8) 0.049(2) Uani d G 1 . . C H4 0.3718 0.5178 0.6091 0.059 Uiso calc R 1 . . H C5 0.4430(3) 0.6655(7) 0.5419(9) 0.059(3) Uani d G 1 . . C H5 0.4460 0.7263 0.6268 0.071 Uiso calc R 1 . . H C6 0.4829(2) 0.6997(6) 0.4255(10) 0.069(3) Uani d G 1 . . C H6 0.5126 0.7833 0.4326 0.083 Uiso calc R 1 . . H C7 0.4783(2) 0.6089(8) 0.2986(9) 0.065(3) Uani d G 1 . . C H7 0.5050 0.6317 0.2207 0.078 Uiso calc R 1 . . H C8 0.4339(3) 0.4839(7) 0.2880(8) 0.051(2) Uani d G 1 . . C H8 0.4309 0.4232 0.2030 0.062 Uiso calc R 1 . . H C9 0.2447(2) 0.4624(5) 0.3787(7) 0.051(4) Uani d G 1 . . C C10 0.1859(3) 0.4656(6) 0.4477(7) 0.055(3) Uani d G 1 . . C H10 0.1722 0.3756 0.5006 0.066 Uiso calc R 1 . . H C11 0.1475(2) 0.6031(8) 0.4375(8) 0.064(3) Uani d G 1 . . C H11 0.1082 0.6052 0.4837 0.077 Uiso calc R 1 . . H C12 0.1680(3) 0.7376(6) 0.3584(8) 0.063(3) Uani d G 1 . . C H12 0.1423 0.8296 0.3516 0.075 Uiso calc R 1 . . H C13 0.2267(3) 0.7345(5) 0.2894(7) 0.064(3) Uani d G 1 . . C H13 0.2404 0.8244 0.2364 0.077 Uiso calc R 1 . . H C14 0.2651(2) 0.5969(7) 0.2995(7) 0.055(3) Uani d G 1 . . C H14 0.3044 0.5948 0.2533 0.066 Uiso calc R 1 . . H loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Te 0.0443(2) 0.0321(2) 0.0658(3) 0.0021(2) -0.0027(10) 0.0006(5) Cl1 0.090(3) 0.0688(19) 0.061(2) -0.016(2) -0.006(2) 0.012(2) Cl2 0.104(3) 0.081(3) 0.073(3) 0.019(2) -0.010(3) -0.020(2) Cl3 0.0498(11) 0.0640(12) 0.104(2) 0.0079(10) 0.011(3) 0.023(3) Cl4 0.0456(9) 0.0423(9) 0.136(2) -0.0076(9) 0.004(4) -0.010(4) C1 0.041(4) 0.027(4) 0.045(8) 0.007(3) -0.001(6) 0.004(5) C2 0.048(4) 0.043(5) 0.052(10) -0.005(3) -0.014(6) -0.002(5) C3 0.045(4) 0.030(4) 0.046(5) 0.004(3) 0.009(7) 0.016(6) C4 0.048(6) 0.045(6) 0.055(6) 0.004(4) -0.004(5) 0.001(5) C5 0.061(6) 0.044(6) 0.073(8) -0.006(5) -0.023(7) -0.004(6) C6 0.056(5) 0.031(4) 0.120(9) -0.006(4) -0.029(14) -0.008(12) C7 0.045(6) 0.055(7) 0.095(9) -0.006(4) 0.008(6) 0.020(7) C8 0.053(6) 0.045(5) 0.056(6) -0.008(5) 0.001(6) 0.006(5) C9 0.043(4) 0.040(5) 0.071(11) 0.005(4) 0.000(4) -0.007(4) C10 0.057(5) 0.061(6) 0.048(9) 0.005(4) 0.008(5) 0.008(5) C11 0.059(5) 0.079(7) 0.055(7) 0.029(5) 0.007(7) -0.008(7) C12 0.056(6) 0.054(6) 0.078(8) 0.026(5) -0.007(5) -0.003(6) C13 0.070(7) 0.038(5) 0.085(8) 0.004(5) -0.021(6) 0.001(6) C14 0.056(6) 0.040(5) 0.069(7) 0.005(4) -0.003(5) -0.005(5) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag C1 Te Cl3 97.8(2) yes C1 Te Cl2 88.4(5) yes Cl3 Te Cl2 89.4(2) yes C1 Te Cl1 86.8(5) yes Cl3 Te Cl1 87.9(2) yes Cl2 Te Cl1 174.15(12) yes C2 C1 C3 127.6(7) no C2 C1 Te 114.1(6) no C3 C1 Te 118.1(5) no C1 C2 C9 129.7(7) no C1 C2 Cl4 116.8(6) no C9 C2 Cl4 113.5(5) no C4 C3 C8 120.0 no C4 C3 C1 119.1(8) no C8 C3 C1 120.8(8) no C5 C4 C3 120.0 no C6 C5 C4 120.0 no C7 C6 C5 120.0 no C6 C7 C8 120.0 no C7 C8 C3 120.0 no C10 C9 C14 120.0 no C10 C9 C2 120.5(5) no C14 C9 C2 119.4(5) no C9 C10 C11 120.0 no C12 C11 C10 120.0 no C13 C12 C11 120.0 no C12 C13 C14 120.0 no C13 C14 C9 120.0 no loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag Te C1 2.132(7) yes Te Cl3 2.280(2) yes Te Cl2 2.463(5) yes Te Cl1 2.469(5) yes Cl4 C2 1.763(8) yes C1 C2 1.307(10) yes C1 C3 1.462(8) no C2 C9 1.488(9) no C3 C4 1.3900 no C3 C8 1.3900 no C4 C5 1.3900 no C5 C6 1.3900 no C6 C7 1.3900 no C7 C8 1.3900 no C9 C10 1.3900 no C9 C14 1.3900 no C10 C11 1.3900 no C11 C12 1.3900 no C12 C13 1.3900 no C13 C14 1.3900 no loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 ChemSpider 21182879 2 PubChem 6397255