#------------------------------------------------------------------------------ #$Date: 2016-02-14 14:26:36 +0000 (Sun, 14 Feb 2016) $ #$Revision: 176435 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/54/2005478.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_2005478 loop_ _publ_author_name 'Wu, E. J.' 'Pell, M. A.' 'Ibers, J. A.' _publ_section_title ; CsAg~0.64~Mn~1.18~Te~2~ ; _journal_issue 10 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 2384 _journal_page_last 2385 _journal_paper_doi 10.1107/S0108270196006294 _journal_volume 52 _journal_year 1996 _chemical_formula_sum 'Ag0.64 Cs Mn1.18 Te2' _chemical_formula_weight 521.968 _space_group_IT_number 139 _symmetry_cell_setting tetragonal _symmetry_space_group_name_Hall '-I 4 2' _symmetry_space_group_name_H-M 'I 4/m m m' _atom_type_scat_source 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_formula_units_Z 2 _cell_length_a 4.520(2) _cell_length_b 4.520(2) _cell_length_c 15.484(8) _cell_measurement_reflns_used 26 _cell_measurement_temperature 113(2) _cell_measurement_theta_max 21.5 _cell_measurement_theta_min 18.5 _cell_volume 316.3(3) _computing_cell_refinement 'local program' _computing_data_collection 'local program' _computing_data_reduction 'local program' _computing_molecular_graphics 'SHELXTL/PC (Sheldrick 1994)' _computing_publication_material 'SHELXTL/PC (Sheldrick 1994)' _computing_structure_refinement 'SHELXL-93 (Sheldrick, 1993)' _computing_structure_solution 'Initial parameters from CsLiMnS~2~' _diffrn_measurement_device Picker _diffrn_measurement_method \q-2\q _diffrn_radiation_type 'Mo K\a~1~' _diffrn_radiation_wavelength 0.70930 _diffrn_reflns_av_R_equivalents 0.0600 _diffrn_reflns_limit_h_max 7 _diffrn_reflns_limit_h_min -7 _diffrn_reflns_limit_k_max 7 _diffrn_reflns_limit_k_min -7 _diffrn_reflns_limit_l_max 24 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_number 2621 _diffrn_reflns_theta_max 34.97 _diffrn_standards_decay_% 0 _diffrn_standards_interval_count 100 _diffrn_standards_number 6 _exptl_absorpt_coefficient_mu 18.88 _exptl_absorpt_correction_T_max 0.226 _exptl_absorpt_correction_T_min 0.037 _exptl_absorpt_correction_type analytical _exptl_crystal_colour red _exptl_crystal_density_diffrn 5.469 _exptl_crystal_description plate _exptl_crystal_size_max 0.431 _exptl_crystal_size_mid 0.319 _exptl_crystal_size_min 0.078 _refine_diff_density_max 3.75 _refine_diff_density_min -4.15 _refine_ls_extinction_coef 0.010(2) _refine_ls_extinction_method SHELXL _refine_ls_goodness_of_fit_obs 2.392 _refine_ls_number_parameters 11 _refine_ls_number_reflns 245 _refine_ls_R_factor_obs 0.0308 _refine_ls_shift/esd_max 0.017 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^) + (0.04Fo^2^)^2^]' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_obs 0.1182 _reflns_number_observed 243 _reflns_number_total 245 _reflns_observed_criterion >2sigma(I) _cod_data_source_file br1142.cif _cod_data_source_block global _cod_depositor_comments ; The following automatic conversions were performed: '_refine_ls_weighting_scheme' value ' 1/[\s^2^(Fo^2^) + (0.04Fo^2^)^2^]' 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^) + (0.04Fo^2^)^2^]'. Automatic conversion script Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas ; _cod_original_sg_symbol_H-M 'I 4/m m m ' _cod_original_formula_sum 'Cs Ag0.64 Mn1.18 Te2' _cod_database_code 2005478 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z' '-y, x, z' 'y, -x, z' '-x, y, -z' 'x, -y, -z' 'y, x, -z' '-y, -x, -z' 'x+1/2, y+1/2, z+1/2' '-x+1/2, -y+1/2, z+1/2' '-y+1/2, x+1/2, z+1/2' 'y+1/2, -x+1/2, z+1/2' '-x+1/2, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z+1/2' 'y+1/2, x+1/2, -z+1/2' '-y+1/2, -x+1/2, -z+1/2' '-x, -y, -z' 'x, y, -z' 'y, -x, -z' '-y, x, -z' 'x, -y, z' '-x, y, z' '-y, -x, z' 'y, x, z' '-x+1/2, -y+1/2, -z+1/2' 'x+1/2, y+1/2, -z+1/2' 'y+1/2, -x+1/2, -z+1/2' '-y+1/2, x+1/2, -z+1/2' 'x+1/2, -y+1/2, z+1/2' '-x+1/2, y+1/2, z+1/2' '-y+1/2, -x+1/2, z+1/2' 'y+1/2, x+1/2, z+1/2' 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 Cs1 0.0172(4) 0.0172(4) 0.0184(5) 0.000 0.000 0.000 Mn1 0.0143(4) 0.0143(4) 0.0166(6) 0.000 0.000 0.000 Ag1 0.0143(4) 0.0143(4) 0.0166(6) 0.000 0.000 0.000 Te1 0.0163(4) 0.0163(4) 0.0138(4) 0.000 0.000 0.000 loop_ _atom_site_label _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_type_symbol Cs1 1.00 0.0000 0.0000 0.0000 0.0176(4) Uani d SP Cs Ag1 0.320(8) 0.0000 0.5000 0.2500 0.0151(4) Uani d SP Ag Mn1 0.590(5) 0.0000 0.5000 0.2500 0.0151(4) Uani d SP Mn Te1 1.00 0.0000 0.0000 0.35612(4) 0.0154(4) Uani d SP Te 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 _geom_angle_publ_flag Te1 Cs1 Te1 9_444 25 180.0 no Te1 Cs1 Te1 9_444 9_554 110.24(4) no Te1 Cs1 Te1 25 9_554 69.76(4) no Te1 Cs1 Te1 9_444 9_454 70.91(2) no Te1 Cs1 Te1 25 9_454 109.09(2) no Te1 Cs1 M 9_444 . 141.842(12) no Te1 Cs1 M 25 . 38.158(12) no Te1 Cs1 M 9_554 . 101.62(3) no Te1 Cs1 M 25_445 . 78.38(3) no M Cs1 M . 9_444 138.23(2) no M Cs1 M . 17 180.0 no M Cs1 M 9_444 17 41.77(2) no Te1 M Te1 25_455 1_565 110.23(2) yes Te1 M Te1 25_455 25 107.96(4) yes Te1 M M 25_455 25_565 124.884(11) no Te1 M M 1_565 25_565 55.116(11) no M M M 25_565 25_455 180.0 no M M M 25_455 25_465 90.0 no M Te1 M 25_455 1_545 69.77(2) no M Te1 M 25_455 25 107.96(4) no M Te1 Cs1 25_455 9 143.655(9) no M Te1 Cs1 25 9 82.36(3) no Cs1 Te1 Cs1 9 9_455 70.91(2) no Cs1 Te1 Cs1 9_455 9_545 110.24(4) no loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Cs1 Te1 9_444 3.892(2) yes Cs1 M . 4.482(2) no M M 25_565 3.196(2) no M Te1 25_455 2.7940(10) yes