#------------------------------------------------------------------------------ #$Date: 2025-08-18 23:52:38 +0100 (Mon, 18 Aug 2025) $ #$Revision: 301791 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/91/2009118.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_2009118 loop_ _publ_author_name 'Zukerman-Schpector, J.' 'Camillo, Robinson L.' 'Comasseto, Jo\~ao V.' 'Cunha, Rodrigo L. O. R.' 'Lemos, Francisco C.D.' 'Caracelli, I.' _publ_section_title ; Acetonyldichloro[(Z)-2-chloro-1-methyl-2-phenylethenyl]tellurium(IV) ; _journal_issue 11 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1930 _journal_page_last 1932 _journal_paper_doi 10.1107/S0108270199009269 _journal_volume 55 _journal_year 1999 _chemical_formula_moiety 'C12 H13 Cl3 O Te' _chemical_formula_sum 'C12 H13 Cl3 O Te' _chemical_formula_weight 407.17 _space_group_IT_number 14 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.00 _cell_angle_beta 102.629(9) _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 12.269(2) _cell_length_b 6.0810(10) _cell_length_c 20.176(2) _cell_measurement_reflns_used 25 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 18.12 _cell_measurement_theta_min 9.56 _cell_volume 1468.9(4) _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 0.015 _diffrn_reflns_av_sigmaI/netI 0.0197 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_k_max 0 _diffrn_reflns_limit_k_min -7 _diffrn_reflns_limit_l_max 24 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_number 2807 _diffrn_reflns_theta_max 25.46 _diffrn_reflns_theta_min 3.20 _diffrn_standards_decay_% 0.4 _diffrn_standards_interval_time 30 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 2.552 _exptl_absorpt_correction_T_max 0.629 _exptl_absorpt_correction_T_min 0.469 _exptl_absorpt_correction_type '\y scan' _exptl_absorpt_process_details '(North et al., 1968)' _exptl_crystal_colour yellow _exptl_crystal_density_diffrn 1.841 _exptl_crystal_density_method 'not measured' _exptl_crystal_description irregular _exptl_crystal_F_000 784 _exptl_crystal_size_max 0.35 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.20 _refine_diff_density_max 0.797 _refine_diff_density_min -0.844 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.047 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 156 _refine_ls_number_reflns 2726 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.047 _refine_ls_R_factor_all 0.039 _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 'calc w = 1/[\s^2^(Fo^2^)+(0.0477P)^2^+2.6277P] where P = (Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_ref 0.086 _reflns_number_gt 2387 _reflns_number_total 2726 _reflns_threshold_expression F^2^>2\sF^2^ _cod_data_source_file fg1570.cif _cod_data_source_block fg1570 _cod_original_sg_symbol_H-M 'P 21/n' _cod_database_code 2009118 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' 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 .55633(2) .16576(4) .225870(12) .03628(11) Uani d . 1 . . Te Cl1 .39162(10) .3285(2) .14469(6) .0562(3) Uani d . 1 . . Cl Cl2 .70140(11) -.0400(3) .30790(7) .0696(4) Uani d . 1 . . Cl Cl3 .55212(11) .4486(2) .35786(7) .0603(3) Uani d . 1 . . Cl O .6253(4) .0645(8) .0993(2) .0876(15) Uani d . 1 . . O C1 .4449(3) .1046(7) .2905(2) .0351(8) Uani d . 1 . . C C2 .4538(3) .2353(7) .3446(2) .0382(9) Uani d . 1 . . C C3 .3587(4) -.0720(8) .2706(2) .0476(11) Uani d . 1 . . C H3A .3089 -.0710 .3013 .071 Uiso calc R 1 . . H H3B .3949 -.2125 .2726 .071 Uiso calc R 1 . . H H3C .3170 -.0457 .2252 .071 Uiso calc R 1 . . H C4 .3900(3) .2145(7) .3985(2) .0381(9) Uani d . 1 . . C C5 .3912(4) .0203(8) .4342(2) .0465(10) Uani d . 1 . . C H5 .4297 -.1011 .4231 .056 Uiso calc R 1 . . H C6 .3349(4) .0066(10) .4866(2) .0547(12) Uani d . 1 . . C H6 .3364 -.1237 .5109 .066 Uiso calc R 1 . . H C7 .2771(4) .1838(10) .5027(2) .0578(13) Uani d . 1 . . C H7 .2402 .1731 .5382 .069 Uiso calc R 1 . . H C8 .2729(5) .3773(10) .4672(3) .0612(14) Uani d . 1 . . C H8 .2316 .4955 .4776 .073 Uiso calc R 1 . . H C9 .3306(4) .3945(9) .4158(2) .0521(11) Uani d . 1 . . C H9 .3301 .5267 .3925 .063 Uiso calc R 1 . . H C10 .5256(4) -.1276(7) .1678(2) .0499(11) Uani d . 1 . . C H10A .5587 -.2523 .1948 .060 Uiso calc R 1 . . H H10B .4459 -.1527 .1533 .060 Uiso calc R 1 . . H C11 .5769(4) -.1009(9) .1070(2) .0509(11) Uani d . 1 . . C C12 .5595(5) -.2866(10) .0580(3) .0677(15) Uani d . 1 . . C H12A .4833 -.2872 .0330 .102 Uiso calc R 1 . . H H12B .5758 -.4228 .0822 .102 Uiso calc R 1 . . H H12C .6083 -.2698 .0270 .102 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 .03212(16) .04182(18) .03692(17) -.00423(11) .01196(11) -.00044(11) Cl1 .0468(6) .0647(8) .0542(7) .0016(5) .0044(5) .0144(6) Cl2 .0497(7) .0959(11) .0621(7) .0265(7) .0095(6) .0127(7) Cl3 .0629(7) .0589(8) .0633(7) -.0247(6) .0225(6) -.0190(6) O .114(4) .091(3) .076(3) -.053(3) .061(3) -.025(2) C1 .0310(19) .042(2) .0334(19) -.0019(16) .0091(15) .0021(17) C2 .033(2) .045(2) .036(2) -.0016(18) .0065(16) .0010(18) C3 .047(2) .056(3) .044(2) -.018(2) .018(2) -.008(2) C4 .035(2) .046(2) .0315(19) -.0016(18) .0043(16) -.0025(17) C5 .041(2) .053(3) .045(2) -.002(2) .0093(18) .002(2) C6 .051(3) .070(3) .042(2) -.007(3) .0083(19) .010(2) C7 .050(3) .086(4) .040(2) -.008(3) .015(2) -.011(3) C8 .062(3) .069(3) .057(3) .007(3) .025(3) -.015(3) C9 .057(3) .053(3) .049(3) .009(2) .017(2) -.006(2) C10 .067(3) .043(2) .046(2) -.014(2) .025(2) -.004(2) C11 .050(3) .062(3) .045(2) -.004(2) .019(2) -.003(2) C12 .085(4) .074(4) .050(3) -.003(3) .029(3) -.013(3) 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' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 '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 C10 97.59(17) yes C1 Te Cl2 88.07(11) yes C10 Te Cl2 87.68(15) yes C1 Te Cl1 86.28(11) yes C10 Te Cl1 87.17(15) yes Cl2 Te Cl1 171.78(5) yes C2 C1 C3 124.9(4) no C2 C1 Te 116.7(3) no C3 C1 Te 118.2(3) no C1 C2 C4 126.0(4) no C1 C2 Cl3 119.8(3) no C4 C2 Cl3 114.2(3) no C5 C4 C9 119.0(4) no C5 C4 C2 120.7(4) no C9 C4 C2 120.3(4) no C4 C5 C6 119.9(5) no C7 C6 C5 120.3(5) no C6 C7 C8 121.0(4) no C7 C8 C9 119.3(5) no C8 C9 C4 120.5(5) no C11 C10 Te 107.7(3) no O C11 C12 123.8(5) no O C11 C10 120.3(4) no C12 C11 C10 115.9(4) no loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag Te C1 2.119(4) yes Te C10 2.122(4) yes Te Cl2 2.4870(13) yes Te Cl1 2.5096(12) yes Cl3 C2 1.751(4) no O C11 1.195(6) no C1 C2 1.335(6) no C1 C3 1.499(6) no C2 C4 1.477(6) no C4 C5 1.382(6) no C4 C9 1.401(6) no C5 C6 1.386(6) no C6 C7 1.367(7) no C7 C8 1.372(8) no C8 C9 1.382(7) no C10 C11 1.505(6) no C11 C12 1.485(7) no loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 ChemSpider 21182792 2 PubChem 6314481