#------------------------------------------------------------------------------ #$Date: 2012-02-03 17:16:24 +0000 (Fri, 03 Feb 2012) $ #$Revision: 32112 $ #$URL: svn://www.crystallography.net/cod/cif/2/01/21/2012181.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_2012181 loop_ _publ_author_name 'Gaudin, Etienne' 'Chaminade, Jean-Pierre' 'El Abed, Ahmed' 'Darriet, Jacques' _publ_section_title ; Indium tellurium trioxide chloride, InTeO~3~Cl ; _journal_issue 9 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1004 _journal_page_last 1005 _journal_volume 57 _journal_year 2001 _chemical_formula_moiety 'In Te O3 Cl' _chemical_formula_sum 'Cl In O3 Te' _chemical_formula_weight 325.87 _space_group_IT_number 14 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90 _cell_angle_beta 103.121(2) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 8.2596(4) _cell_length_b 6.8752(3) _cell_length_c 7.1394(3) _cell_measurement_reflns_used 12538 _cell_measurement_temperature 293 _cell_measurement_theta_max 35.01 _cell_measurement_theta_min 2.52 _cell_volume 394.84(3) _computing_cell_refinement 'HKL DENZO (Otwinowski & Minor 1997)' _computing_data_collection 'KappaCCD Software (Nonius, 1999)' _computing_data_reduction 'HKL DENZO and SCALEPACK (Otwinowski & Minor 1997)' _computing_publication_material JANA2000 _computing_structure_refinement 'JANA2000 (Petricek & Dusek, 2000)' _computing_structure_solution 'please provide details' _diffrn_ambient_temperature 293 _diffrn_measured_fraction_theta_full .995 _diffrn_measured_fraction_theta_max .995 _diffrn_measurement_device_type 'Enraf-Nonius KappaCCD area-detector' _diffrn_measurement_method 'CCD scans' _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength .71073 _diffrn_reflns_av_R_equivalents .100 _diffrn_reflns_av_sigmaI/netI .076 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_k_min -9 _diffrn_reflns_limit_l_max 9 _diffrn_reflns_limit_l_min -9 _diffrn_reflns_number 6506 _diffrn_reflns_theta_full 29.8 _diffrn_reflns_theta_max 29.8 _diffrn_reflns_theta_min 3.90 _exptl_absorpt_coefficient_mu 13.743 _exptl_absorpt_correction_T_max .610 _exptl_absorpt_correction_T_min .064 _exptl_absorpt_correction_type gaussian _exptl_absorpt_process_details '(Templeton & Templeton, 1978)' _exptl_crystal_colour 'pale yellow' _exptl_crystal_density_diffrn 5.48 _exptl_crystal_density_meas 5.34 _exptl_crystal_density_method hydrostatic _exptl_crystal_description plate _exptl_crystal_F_000 568 _exptl_crystal_size_max .40 _exptl_crystal_size_mid .16 _exptl_crystal_size_min .04 _refine_diff_density_max 2.18 _refine_diff_density_min -2.38 _refine_ls_extinction_coef .07(2) _refine_ls_extinction_method 'Becker & Coppens (1974), type II' _refine_ls_goodness_of_fit_ref 1.30 _refine_ls_number_parameters 56 _refine_ls_number_reflns 1128 _refine_ls_R_factor_all .047 _refine_ls_R_factor_gt .037 _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^(I)+0.0004I^2^)' _refine_ls_weighting_scheme sigma _refine_ls_wR_factor_ref .093 _reflns_number_gt 944 _reflns_number_total 1128 _reflns_threshold_expression I>2\s(I) _[local]_cod_data_source_file br1338.cif _[local]_cod_data_source_block I _[local]_cod_cif_authors_sg_H-M 'P 21/c' _[local]_cod_chemical_formula_sum_orig 'Cl1 In1 O3 Te1' _cod_database_code 2012181 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 x,1/2-y,1/2+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_occupancy _atom_site_type_symbol In .32477(7) .24979(5) .20399(6) .0071(2) 1 In Te .29289(6) .72638(6) .94533(6) .00698(15) 1 Te Cl .0950(2) .2093(2) .8921(2) .0156(5) 1 Cl O1 .5235(6) .7838(5) .0060(6) .0099(14) 1 O O2 .3158(7) .5536(5) .7441(6) .0113(15) 1 O O3 .3128(7) .5533(5) .1578(6) .013(2) 1 O 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 In .0110(3) .0041(2) .0070(2) .0002(2) .0035(2) .00025(15) Te .0071(2) .0079(2) .0066(2) .0010(2) .0028(2) .00084(15) Cl .0121(9) .0246(9) .0110(7) -.0029(7) .0044(6) .0006(6) O1 .013(2) .015(2) .002(2) -.003(2) .002(2) .001(2) O2 .018(3) .004(2) .013(2) -.001(2) .005(2) -.002(2) O3 .019(3) .004(2) .017(2) -.002(2) .008(2) .002(2) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance In Cl . 1_554 2.592(2) In Cl . 4_554 2.577(2) In O1 . 3_665 2.174(5) In O1 . 2_645 2.176(4) In O2 . 4_554 2.109(4) In O3 . . 2.111(4) Te O1 . 1_556 1.897(5) Te O2 . . 1.907(4) Te O2 . 4_565 2.586(4) Te O3 . 1_556 1.905(4) Te O3 . 4_565 2.586(4) loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source In -.728 1.310 International_Tables_Vol_C Te -.531 1.675 International_Tables_Vol_C O .011 .006 International_Tables_Vol_C Cl .148 .159 International_Tables_Vol_C loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle Cl In Cl 1_554 4_554 88.69(7) Cl In O1 1_554 3_665 79.65(14) Cl In O1 1_554 2_645 168.59(17) Cl In O2 1_554 4_554 88.23(13) Cl In O3 1_554 . 88.44(13) Cl In Cl 4_554 1_554 88.69(7) Cl In O1 4_554 3_665 168.27(13) Cl In O1 4_554 2_645 79.96(16) Cl In O2 4_554 4_554 89.13(17) Cl In O3 4_554 . 87.69(17) O1 In O1 3_665 2_645 111.7(2) O1 In O2 3_665 4_554 91.82(19) O1 In O3 3_665 . 90.6(2) O1 In O1 2_645 3_665 111.7(2) O1 In O2 2_645 4_554 90.42(16) O1 In O3 2_645 . 92.23(16) O2 In O3 4_554 . 175.4(2) O1 Te O2 1_556 . 92.0(2) O1 Te O2 1_556 4_565 78.9(2) O1 Te O3 1_556 1_556 92.7(2) O1 Te O3 1_556 4_565 79.50(18) O2 Te O2 . 4_565 169.9(2) O2 Te O3 . 1_556 101.9(2) O2 Te O3 . 4_565 74.43(17) O2 Te O2 4_565 . 169.9(2) O2 Te O3 4_565 1_556 74.45(16) O2 Te O3 4_565 4_565 107.82(14) O3 Te O3 1_556 4_565 171.1(2) O3 Te O3 4_565 1_556 171.1(2)