#------------------------------------------------------------------------------ #$Date: 2011-09-10 04:16:28 +0100 (Sat, 10 Sep 2011) $ #$Revision: 25271 $ #$URL: svn://www.crystallography.net/cod/cif/2/2004955.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_2004955 loop_ _publ_author_name 'Pell, M. A.' 'Mironov, Y. V.' 'Ibers, J. A.' _publ_section_title ; PdTe~2~ ; _journal_issue 6 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1331 _journal_page_last 1332 _journal_volume 52 _journal_year 1996 _chemical_formula_sum 'Pd Te2' _chemical_formula_weight 361.62 _space_group_IT_number 164 _symmetry_cell_setting trigonal _symmetry_space_group_name_Hall '-P 3 2"' _symmetry_space_group_name_H-M 'P -3 m 1' _atom_type_scat_source ; International Tables for Crystallography (1992, 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 120.00 _cell_formula_units_Z 1 _cell_length_a 4.024(3) _cell_length_b 4.024(3) _cell_length_c 5.113(4) _cell_measurement_reflns_used 24 _cell_measurement_temperature 113(2) _cell_measurement_theta_max 33 _cell_measurement_theta_min 28 _cell_volume 71.70(9) _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 _computing_structure_refinement 'SHELXL93 (Sheldrick, 1993)' _computing_structure_solution 'SHELXS (Sheldrick, 1995)' _diffrn_measurement_device Picker _diffrn_measurement_method \q-2\q _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.7107 _diffrn_reflns_av_R_equivalents 0.0664 _diffrn_reflns_limit_h_max 5 _diffrn_reflns_limit_h_min -6 _diffrn_reflns_limit_k_max 6 _diffrn_reflns_limit_k_min -6 _diffrn_reflns_limit_l_max 8 _diffrn_reflns_limit_l_min -8 _diffrn_reflns_number 1130 _diffrn_reflns_theta_max 35.08 _diffrn_standards_decay_% 0 _diffrn_standards_interval_time 'every 100 reflections' _diffrn_standards_number 6 _exptl_absorpt_coefficient_mu 26.053 _exptl_absorpt_correction_T_max 0.737 _exptl_absorpt_correction_T_min 0.131 _exptl_absorpt_correction_type analytical _exptl_crystal_colour black _exptl_crystal_density_diffrn 8.374 _exptl_crystal_density_method none _exptl_crystal_description plate _exptl_crystal_size_max 0.212 _exptl_crystal_size_mid 0.171 _exptl_crystal_size_min 0.012 _refine_diff_density_max 5.43 _refine_diff_density_min -2.11 _refine_ls_extinction_coef 0.29(3) _refine_ls_extinction_method 'SHELXL93 (Sheldrick, 1993)' _refine_ls_goodness_of_fit_obs 1.325 _refine_ls_number_parameters 7 _refine_ls_number_reflns 148 _refine_ls_R_factor_obs 0.0262 _refine_ls_shift/esd_max 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_scheme ; calc w = 1/[\s^2^(F~o~^2^) + (0.0400F~o~^2^)^2^] ; _refine_ls_wR_factor_obs 0.0648 _reflns_number_observed 146 _reflns_number_total 148 _reflns_observed_criterion I>2sigma(I) _[local]_cod_data_source_file br1127.cif _[local]_cod_data_source_block global _cod_original_cell_volume 71.70(2) _cod_database_code 2004955 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' 'y, x, -z' 'x-y, -y, -z' '-x, -x+y, -z' '-x, -y, -z' 'y, -x+y, -z' 'x-y, x, -z' '-y, -x, z' '-x+y, y, z' 'x, x-y, z' 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 Pd1 0.0057(3) 0.0057(3) 0.0074(4) 0.00284(15) 0.000 0.000 Te1 0.0062(3) 0.0062(3) 0.0079(3) 0.00309(14) 0.000 0.000 loop_ _atom_site_label _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_occupancy _atom_site_type_symbol Pd1 0.0 0.0 0.0 0.0063(3) Uani d 1 Pd Te1 0.3333 0.6667 0.26628(8) 0.0068(3) Uani d 1 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 Pd1 Te1 7_565 1_545 180.0 no Te1 Pd1 Te1 7_565 7 96.69(4) no Te1 Pd1 Te1 1_545 7 83.31(4) no Te1 Pd1 Te1 7_565 . 83.31(4) no Te1 Pd1 Te1 1_545 . 96.69(4) no Te1 Pd1 Te1 7 . 180.0 no Te1 Pd1 Te1 7_565 1_445 83.31(4) no Te1 Pd1 Te1 1_545 1_445 96.69(4) no Te1 Pd1 Te1 7 1_445 83.306(13) no Te1 Pd1 Te1 . 1_445 96.69(4) yes Te1 Pd1 Te1 7_565 7_665 96.69(4) no Te1 Pd1 Te1 1_545 7_665 83.31(4) no Te1 Pd1 Te1 7 7_665 96.69(4) no Te1 Pd1 Te1 . 7_665 83.31(4) no Te1 Pd1 Te1 1_445 7_665 180.0 no Pd1 Te1 Pd1 1_565 . 96.69(4) no Pd1 Te1 Pd1 1_565 1_665 96.69(4) no Pd1 Te1 Pd1 . 1_665 96.69(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 Pd1 Te1 7_565 2.693(2) no Pd1 Te1 1_545 2.693(2) no Pd1 Te1 7 2.693(2) no Pd1 Te1 . 2.693(2) yes Pd1 Te1 1_445 2.693(2) no Pd1 Te1 7_665 2.693(2) no Te1 Pd1 1_565 2.693(2) no Te1 Pd1 1_665 2.693(2) no