#------------------------------------------------------------------------------ #$Date: 2025-08-19 07:12:48 +0100 (Tue, 19 Aug 2025) $ #$Revision: 301798 $ #$URL: svn://www.crystallography.net/cod/cif/2/01/20/2012044.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_2012044 loop_ _publ_author_name 'Zukerman-Schpector, J.' 'Haiduc, Ionel' 'Camillo, Robinson L.' 'Comasseto, Jo\~ao V.' 'Cunha, Rodrigo L. O. R.' 'Caracelli, I.' _publ_section_title ; Acetonyldichloro[(Z)-2-chloro-2-phenylvinyl]tellurium(IV), helical chains of metal complexes ; _journal_issue 6 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 749 _journal_page_last 750 _journal_paper_doi 10.1107/S0108270101004656 _journal_volume 57 _journal_year 2001 _chemical_formula_iupac 'C11 H11 Cl3 O Te' _chemical_formula_moiety 'C11 H11 Cl3 O Te' _chemical_formula_sum 'C11 H11 Cl3 O Te' _chemical_formula_weight 393.15 _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 96.190(10) _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 12.6610(10) _cell_length_b 6.0330(8) _cell_length_c 18.4940(2) _cell_measurement_reflns_used 25 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 18.36 _cell_measurement_theta_min 10.17 _cell_volume 1404.4(2) _computing_cell_refinement 'CAD-4 Software' _computing_data_collection 'CAD-4 Software (Enraf-Nonius, 1989)' _computing_data_reduction 'XCAD4 (Harms & Wocadlo, 1995)' _computing_molecular_graphics 'ZORTEP (Zsolnai, 1995)' _computing_publication_material 'PARST95 (Nardelli, 1995), PLATON (Spek, 1998) and WinGX (Farrugia, 1999)' _computing_structure_refinement 'SHELXL97 (Sheldrick, 1997)' _computing_structure_solution 'SIR92 (Altomare et al., 1993)' _diffrn_ambient_temperature 293(2) _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 1.000 _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 .71073 _diffrn_reflns_av_R_equivalents .0113 _diffrn_reflns_av_sigmaI/netI .0227 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_k_max 7 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_number 2894 _diffrn_reflns_theta_full 26.00 _diffrn_reflns_theta_max 26.00 _diffrn_reflns_theta_min 1.86 _diffrn_standards_decay_% .8 _diffrn_standards_interval_time 30 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 2.666 _exptl_absorpt_correction_T_max .587 _exptl_absorpt_correction_T_min .394 _exptl_absorpt_correction_type '\y scan' _exptl_absorpt_process_details '(North, et al., 1968)' _exptl_crystal_colour yellow _exptl_crystal_density_diffrn 1.859 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_description irregular _exptl_crystal_F_000 752 _exptl_crystal_size_max .40 _exptl_crystal_size_mid .25 _exptl_crystal_size_min .20 _refine_diff_density_max .516 _refine_diff_density_min -.476 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.044 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 146 _refine_ls_number_reflns 2765 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.044 _refine_ls_R_factor_all .0411 _refine_ls_R_factor_gt .0252 _refine_ls_shift/su_max <0.001 _refine_ls_shift/su_mean .000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.0332P)^2^+0.9575P] where P = (Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_ref .0714 _reflns_number_gt 2195 _reflns_number_total 2765 _reflns_threshold_expression I>2\s(I) _cod_data_source_file na1512.cif _cod_data_source_block I _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 ; _cod_original_cell_volume 1404.4(3) _cod_original_sg_symbol_H-M 'P 21/n' _cod_database_code 2012044 _cod_database_fobs_code 2012044 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 .144145(18) .15391(4) .134876(13) .05104(10) Uani d . 1 . . Te Cl1 .11439(10) .29239(18) .00597(6) .0701(3) Uani d . 1 . . Cl Cl2 .15327(9) -.0258(2) .25671(6) .0785(3) Uani d . 1 . . Cl Cl3 -.01838(10) .5037(2) .19260(8) .0890(4) Uani d . 1 . . Cl O .3449(3) .0173(6) .0954(2) .1007(12) Uani d . 1 . . O C1 -.0197(3) .1178(6) .1290(2) .0537(9) Uani d . 1 . . C H1 -.0508 -.0104 .1084 .064 Uiso calc R 1 . . H C2 -.0807(3) .2700(6) .15336(19) .0501(8) Uani d . 1 . . C C3 -.1972(3) .2650(7) .1508(2) .0506(8) Uani d . 1 . . C C4 -.2538(3) .4379(8) .1758(2) .0699(11) Uani d . 1 . . C H4 -.2179 .5633 .1945 .084 Uiso calc R 1 . . H C5 -.3632(4) .4284(9) .1736(3) .0792(13) Uani d . 1 . . C H5 -.3999 .5458 .1917 .095 Uiso calc R 1 . . H C6 -.4171(4) .2493(10) .1452(3) .0764(13) Uani d . 1 . . C H6 -.4907 .2440 .1432 .092 Uiso calc R 1 . . H C7 -.3622(3) .0760(9) .1194(3) .0780(13) Uani d . 1 . . C H7 -.3991 -.0466 .0994 .094 Uiso calc R 1 . . H C8 -.2531(3) .0810(7) .1226(2) .0652(10) Uani d . 1 . . C H8 -.2167 -.0392 .1058 .078 Uiso calc R 1 . . H C9 .1809(3) -.1600(6) .0912(2) .0606(10) Uani d . 1 . . C H9A .1668 -.2785 .1243 .073 Uiso calc R 1 . . H H9B .1389 -.1852 .0449 .073 Uiso calc R 1 . . H C10 .2968(3) -.1500(7) .0816(2) .0618(10) Uani d . 1 . . C C11 .3460(4) -.3516(8) .0529(3) .0775(13) Uani d . 1 . . C H11A .4139 -.3139 .0376 .116 Uiso calc R 1 . . H H11B .3006 -.4085 .0122 .116 Uiso calc R 1 . . H H11C .3553 -.4623 .0903 .116 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 .04700(14) .04624(14) .05870(16) -.00455(10) .00029(10) -.00840(11) Cl1 .0854(7) .0612(6) .0629(6) -.0015(5) .0044(5) -.0054(5) Cl2 .0745(7) .0886(8) .0697(6) .0038(6) -.0043(5) .0109(6) Cl3 .0727(7) .0722(7) .1268(11) -.0185(6) .0318(7) -.0511(7) O .0586(18) .086(2) .158(4) -.0196(18) .017(2) -.031(3) C1 .053(2) .049(2) .057(2) -.0028(16) -.0031(16) -.0100(17) C2 .057(2) .0464(19) .0471(19) -.0063(17) .0085(16) -.0054(16) C3 .054(2) .0500(19) .0490(19) -.0009(17) .0115(16) .0016(16) C4 .065(3) .064(3) .082(3) .004(2) .014(2) -.008(2) C5 .065(3) .082(3) .092(3) .013(3) .020(2) -.007(3) C6 .051(2) .095(3) .086(3) .002(3) .018(2) .013(3) C7 .064(3) .078(3) .092(3) -.016(2) .007(2) .001(3) C8 .058(2) .059(2) .080(3) -.0044(19) .015(2) -.009(2) C9 .060(2) .041(2) .081(3) -.0017(17) .014(2) -.0111(19) C10 .053(2) .062(2) .070(3) .000(2) .0050(18) -.001(2) C11 .069(3) .078(3) .087(3) .008(2) .018(2) .003(3) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C .0033 .0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H .0000 .0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Te Te -.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl .1484 .1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O .0106 .0060 '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 C9 98.32(14) yes C1 Te Cl2 87.16(11) yes C9 Te Cl2 88.03(13) yes C1 Te Cl1 86.47(11) yes C9 Te Cl1 87.26(13) yes Cl2 Te Cl1 171.46(4) yes C2 C1 Te 122.0(3) no C1 C2 C3 126.9(3) no C1 C2 Cl3 117.1(3) no C3 C2 Cl3 116.0(3) no C4 C3 C8 118.1(4) no C4 C3 C2 122.1(4) no C8 C3 C2 119.8(4) no C3 C4 C5 121.1(4) no C6 C5 C4 120.4(5) no C5 C6 C7 119.4(4) no C6 C7 C8 120.8(5) no C7 C8 C3 120.2(4) no C10 C9 Te 105.4(3) no O C10 C11 122.9(4) no O C10 C9 119.6(4) no C11 C10 C9 117.5(4) no loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag Te C1 2.077(4) yes Te C9 2.130(4) yes Te Cl2 2.4918(12) yes Te Cl1 2.5158(11) yes Cl3 C2 1.736(4) no O C10 1.192(5) no C1 C2 1.310(5) no C2 C3 1.471(5) no C3 C4 1.373(6) no C3 C8 1.388(6) no C4 C5 1.382(6) no C5 C6 1.353(7) no C6 C7 1.370(7) no C7 C8 1.377(5) no C9 C10 1.498(5) no C10 C11 1.491(6) no loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_publ_flag C6 H6 O 1_455 .93 2.57 3.360(6) 144 yes C4 H4 Cl3 1_555 .93 2.56 2.990(4) 109 yes C1 H1 Cl1 3_555 .93 2.77 3.626(4) 154 yes C11 H11C Cl2 2_545 .96 2.87 3.674(6) 142 yes loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 ChemSpider 21182114 2 PubChem 139058240