# Electronic Supplementary Material (ESI) for CrystEngComm # This journal is © The Royal Society of Chemistry 2013 ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_00000-ICSD _database_code_ICSD 00000 _audit_creation_date 2013-08-19 _audit_update_record 0 _chemical_name_systematic 'Lutetium Palladium Silicide' _chemical_formula_structural 'Lu2 Pd Si3' _chemical_formula_sum 'Lu2 Pd1 Si3' _chemical_name_structure_type AlB2 _exptl_crystal_density_diffrn 8.179 _cell_length_a 4.0217(4) _cell_length_b 4.0217(4) _cell_length_c 3.9180(6) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 120.00 _cell_volume 54.880(11) _cell_formula_units_Z 1 _cell_measurement_temperature 296(2) _symmetry_space_group_name_H-M 'P 6/m m m' _symmetry_Int_Tables_number 191 _refine_ls_R_factor_all 0.0111 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' 2 '-y, x-y, z' 3 '-x+y, -x, z' 4 '-x, -y, z' 5 'y, -x+y, z' 6 'x-y, x, z' 7 'y, x, -z' 8 'x-y, -y, -z' 9 '-x, -x+y, -z' 10 '-y, -x, -z' 11 '-x+y, y, -z' 12 'x, x-y, -z' 13 '-x, -y, -z' 14 'y, -x+y, -z' 15 'x-y, x, -z' 16 'x, y, -z' 17 '-y, x-y, -z' 18 '-x+y, -x, -z' 19 '-y, -x, z' 20 '-x+y, y, z' 21 'x, x-y, z' 22 'y, x, z' 23 'x-y, -y, z' 24 '-x, -x+y, z' loop_ _atom_type_symbol _atom_type_oxidation_number Lu0+ 0 Pd0+ 0 Si0+ 0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_Wyckoff_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_occupancy _atom_site_attached_hydrogens Lu1 Lu0+ 1 a 0 0 0 0.00710(9) 1. 0 Pd1 Pd0+ 2 d 0.6667 0.3333 0.5 0.0073(2) 0.248(4) 0 Si1 Si0+ 2 d 0.6667 0.3333 0.5 0.0073(2) 0.752(4) 0 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Lu 0.00747(10) 0.00747(10) 0.00638(11) 0.000 0.000 0.00373(5) Pd 0.0060(3) 0.0060(3) 0.0100(3) 0.000 0.000 0.00300(13) Si 0.0060(3) 0.0060(3) 0.0100(3) 0.000 0.000 0.00300(13) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Lu Si 3.0379(3) 13_666 ? Lu Si 3.0379(3) 13 ? Lu Si 3.0379(3) 1_444 ? Lu Pd 3.0379(3) 13_666 ? Lu Pd 3.0379(3) 13 ? Lu Pd 3.0379(3) 1_444 ? Lu Si 3.0379(3) 13_556 ? Lu Pd 3.0379(3) 1_554 ? Lu Pd 3.0379(3) 1_445 ? Lu Si 3.0379(3) 13_665 ? Lu Si 3.0379(3) 1_445 ? Lu Si 3.0379(3) 1_554 ? Pd Si 2.3219(2) 13_666 ? Pd Pd 2.3219(2) 13_666 ? Pd Si 2.3219(2) 13_766 ? Pd Si 2.3219(2) 13_656 ? Pd Pd 2.3219(2) 13_766 ? Pd Pd 2.3219(2) 13_656 ? Pd Lu 3.0379(3) 1_666 ? Pd Lu 3.0379(3) 1_655 ? Pd Lu 3.0379(3) 1_656 ? Pd Lu 3.0379(3) 1_665 ? Pd Lu 3.0379(3) 1_556 ? Si Si 2.3219(2) 13_666 ? Si Pd 2.3219(2) 13_666 ? Si Si 2.3219(2) 13_766 ? Si Si 2.3219(2) 13_656 ? Si Pd 2.3219(2) 13_766 ? Si Pd 2.3219(2) 13_656 ? Si Lu 3.0379(3) 1_666 ? Si Lu 3.0379(3) 1_655 ? Si Lu 3.0379(3) 1_656 ? Si Lu 3.0379(3) 1_665 ? Si Lu 3.0379(3) 1_556 ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag Si Lu Si 135.066(4) 13_666 13 ? Si Lu Si 180.0 13_666 1_444 ? Si Lu Si 44.934(4) 13 1_444 ? Si Lu Pd 0.0 13_666 13_666 ? Si Lu Pd 135.066(4) 13 13_666 ? Si Lu Pd 180.0 1_444 13_666 ? Si Lu Pd 135.066(4) 13_666 13 ? Si Lu Pd 0.0 13 13 ? Si Lu Pd 44.934(4) 1_444 13 ? Pd Lu Pd 135.066(4) 13_666 13 ? Si Lu Pd 180.0 13_666 1_444 ? Si Lu Pd 44.934(4) 13 1_444 ? Si Lu Pd 0.0 1_444 1_444 ? Pd Lu Pd 180.0 13_666 1_444 ? Pd Lu Pd 44.934(4) 13 1_444 ? Si Lu Si 82.892(8) 13_666 13_556 ? Si Lu Si 80.309(10) 13 13_556 ? Si Lu Si 97.108(8) 1_444 13_556 ? Pd Lu Si 82.892(8) 13_666 13_556 ? Pd Lu Si 80.309(10) 13 13_556 ? Pd Lu Si 97.108(8) 1_444 13_556 ? Si Lu Pd 97.108(8) 13_666 1_554 ? Si Lu Pd 99.691(10) 13 1_554 ? Si Lu Pd 82.892(8) 1_444 1_554 ? Pd Lu Pd 97.108(8) 13_666 1_554 ? Pd Lu Pd 99.691(10) 13 1_554 ? Pd Lu Pd 82.892(8) 1_444 1_554 ? Si Lu Pd 180.0 13_556 1_554 ? Si Lu Pd 99.691(10) 13_666 1_445 ? Si Lu Pd 97.108(8) 13 1_445 ? Si Lu Pd 80.309(10) 1_444 1_445 ? Pd Lu Pd 99.691(10) 13_666 1_445 ? Pd Lu Pd 97.108(8) 13 1_445 ? Pd Lu Pd 80.309(10) 1_444 1_445 ? Si Lu Pd 44.934(4) 13_556 1_445 ? Pd Lu Pd 135.066(4) 1_554 1_445 ? Si Lu Si 80.309(10) 13_666 13_665 ? Si Lu Si 82.892(8) 13 13_665 ? Si Lu Si 99.691(10) 1_444 13_665 ? Pd Lu Si 80.309(10) 13_666 13_665 ? Pd Lu Si 82.892(8) 13 13_665 ? Pd Lu Si 99.691(10) 1_444 13_665 ? Si Lu Si 135.066(4) 13_556 13_665 ? Pd Lu Si 44.934(4) 1_554 13_665 ? Pd Lu Si 180.0 1_445 13_665 ? Si Lu Si 99.691(10) 13_666 1_445 ? Si Lu Si 97.108(8) 13 1_445 ? Si Lu Si 80.309(10) 1_444 1_445 ? Pd Lu Si 99.691(10) 13_666 1_445 ? Pd Lu Si 97.108(8) 13 1_445 ? Pd Lu Si 80.309(10) 1_444 1_445 ? Si Lu Si 44.934(4) 13_556 1_445 ? Pd Lu Si 135.066(4) 1_554 1_445 ? Pd Lu Si 0.0 1_445 1_445 ? Si Lu Si 180.0 13_665 1_445 ? Si Lu Si 97.108(8) 13_666 1_554 ? Si Lu Si 99.691(10) 13 1_554 ? Si Lu Si 82.892(8) 1_444 1_554 ? Pd Lu Si 97.108(8) 13_666 1_554 ? Pd Lu Si 99.691(10) 13 1_554 ? Pd Lu Si 82.892(8) 1_444 1_554 ? Si Lu Si 180.0 13_556 1_554 ? Pd Lu Si 0.0 1_554 1_554 ? Pd Lu Si 135.066(4) 1_445 1_554 ? Si Lu Si 44.934(4) 13_665 1_554 ? Si Lu Si 135.066(4) 1_445 1_554 ? Si Pd Pd 0.0 13_666 13_666 ? Si Pd Si 120.0 13_666 13_766 ? Pd Pd Si 120.0 13_666 13_766 ? Si Pd Si 120.0 13_666 13_656 ? Pd Pd Si 120.0 13_666 13_656 ? Si Pd Si 120.0 13_766 13_656 ? Si Pd Pd 120.0 13_666 13_766 ? Pd Pd Pd 120.0 13_666 13_766 ? Si Pd Pd 0.0 13_766 13_766 ? Si Pd Pd 120.0 13_656 13_766 ? Si Pd Pd 120.0 13_666 13_656 ? Pd Pd Pd 120.0 13_666 13_656 ? Si Pd Pd 120.0 13_766 13_656 ? Si Pd Pd 0.0 13_656 13_656 ? Pd Pd Pd 120.0 13_766 13_656 ? Si Pd Lu 67.533(2) 13_666 . ? Pd Pd Lu 67.533(2) 13_666 . ? Si Pd Lu 139.846(5) 13_766 . ? Si Pd Lu 67.533(2) 13_656 . ? Pd Pd Lu 139.846(5) 13_766 . ? Pd Pd Lu 67.533(2) 13_656 . ? Si Pd Lu 67.533(2) 13_666 1_666 ? Pd Pd Lu 67.533(2) 13_666 1_666 ? Si Pd Lu 67.533(2) 13_766 1_666 ? Si Pd Lu 139.846(5) 13_656 1_666 ? Pd Pd Lu 67.533(2) 13_766 1_666 ? Pd Pd Lu 139.846(5) 13_656 1_666 ? Lu Pd Lu 135.065(4) . 1_666 ? Si Pd Lu 139.846(5) 13_666 1_655 ? Pd Pd Lu 139.846(5) 13_666 1_655 ? Si Pd Lu 67.532(2) 13_766 1_655 ? Si Pd Lu 67.532(2) 13_656 1_655 ? Pd Pd Lu 67.532(2) 13_766 1_655 ? Pd Pd Lu 67.532(2) 13_656 1_655 ? Lu Pd Lu 82.892(8) . 1_655 ? Lu Pd Lu 135.065(4) 1_666 1_655 ? Si Pd Lu 139.846(5) 13_666 1_656 ? Pd Pd Lu 139.846(5) 13_666 1_656 ? Si Pd Lu 67.532(2) 13_766 1_656 ? Si Pd Lu 67.532(2) 13_656 1_656 ? Pd Pd Lu 67.532(2) 13_766 1_656 ? Pd Pd Lu 67.532(2) 13_656 1_656 ? Lu Pd Lu 135.065(4) . 1_656 ? Lu Pd Lu 82.892(8) 1_666 1_656 ? Lu Pd Lu 80.308(10) 1_655 1_656 ? Si Pd Lu 67.533(2) 13_666 1_665 ? Pd Pd Lu 67.533(2) 13_666 1_665 ? Si Pd Lu 67.533(2) 13_766 1_665 ? Si Pd Lu 139.846(5) 13_656 1_665 ? Pd Pd Lu 67.533(2) 13_766 1_665 ? Pd Pd Lu 139.846(5) 13_656 1_665 ? Lu Pd Lu 82.892(8) . 1_665 ? Lu Pd Lu 80.308(10) 1_666 1_665 ? Lu Pd Lu 82.892(8) 1_655 1_665 ? Lu Pd Lu 135.065(4) 1_656 1_665 ? Si Pd Lu 67.533(2) 13_666 1_556 ? Pd Pd Lu 67.533(2) 13_666 1_556 ? Si Pd Lu 139.846(5) 13_766 1_556 ? Si Pd Lu 67.533(2) 13_656 1_556 ? Pd Pd Lu 139.846(5) 13_766 1_556 ? Pd Pd Lu 67.533(2) 13_656 1_556 ? Lu Pd Lu 80.308(10) . 1_556 ? Lu Pd Lu 82.892(8) 1_666 1_556 ? Lu Pd Lu 135.065(4) 1_655 1_556 ? Lu Pd Lu 82.892(8) 1_656 1_556 ? Lu Pd Lu 135.065(4) 1_665 1_556 ? Si Si Pd 0.0 13_666 13_666 ? Si Si Si 120.0 13_666 13_766 ? Pd Si Si 120.0 13_666 13_766 ? Si Si Si 120.0 13_666 13_656 ? Pd Si Si 120.0 13_666 13_656 ? Si Si Si 120.0 13_766 13_656 ? Si Si Pd 120.0 13_666 13_766 ? Pd Si Pd 120.0 13_666 13_766 ? Si Si Pd 0.0 13_766 13_766 ? Si Si Pd 120.0 13_656 13_766 ? Si Si Pd 120.0 13_666 13_656 ? Pd Si Pd 120.0 13_666 13_656 ? Si Si Pd 120.0 13_766 13_656 ? Si Si Pd 0.0 13_656 13_656 ? Pd Si Pd 120.0 13_766 13_656 ? Si Si Lu 67.533(2) 13_666 . ? Pd Si Lu 67.533(2) 13_666 . ? Si Si Lu 139.846(5) 13_766 . ? Si Si Lu 67.533(2) 13_656 . ? Pd Si Lu 139.846(5) 13_766 . ? Pd Si Lu 67.533(2) 13_656 . ? Si Si Lu 67.533(2) 13_666 1_666 ? Pd Si Lu 67.533(2) 13_666 1_666 ? Si Si Lu 67.533(2) 13_766 1_666 ? Si Si Lu 139.846(5) 13_656 1_666 ? Pd Si Lu 67.533(2) 13_766 1_666 ? Pd Si Lu 139.846(5) 13_656 1_666 ? Lu Si Lu 135.065(4) . 1_666 ? Si Si Lu 139.846(5) 13_666 1_655 ? Pd Si Lu 139.846(5) 13_666 1_655 ? Si Si Lu 67.532(2) 13_766 1_655 ? Si Si Lu 67.532(2) 13_656 1_655 ? Pd Si Lu 67.532(2) 13_766 1_655 ? Pd Si Lu 67.532(2) 13_656 1_655 ? Lu Si Lu 82.892(8) . 1_655 ? Lu Si Lu 135.065(4) 1_666 1_655 ? Si Si Lu 139.846(5) 13_666 1_656 ? Pd Si Lu 139.846(5) 13_666 1_656 ? Si Si Lu 67.532(2) 13_766 1_656 ? Si Si Lu 67.532(2) 13_656 1_656 ? Pd Si Lu 67.532(2) 13_766 1_656 ? Pd Si Lu 67.532(2) 13_656 1_656 ? Lu Si Lu 135.065(4) . 1_656 ? Lu Si Lu 82.892(8) 1_666 1_656 ? Lu Si Lu 80.308(10) 1_655 1_656 ? Si Si Lu 67.533(2) 13_666 1_665 ? Pd Si Lu 67.533(2) 13_666 1_665 ? Si Si Lu 67.533(2) 13_766 1_665 ? Si Si Lu 139.846(5) 13_656 1_665 ? Pd Si Lu 67.533(2) 13_766 1_665 ? Pd Si Lu 139.846(5) 13_656 1_665 ? Lu Si Lu 82.892(8) . 1_665 ? Lu Si Lu 80.308(10) 1_666 1_665 ? Lu Si Lu 82.892(8) 1_655 1_665 ? Lu Si Lu 135.065(4) 1_656 1_665 ? Si Si Lu 67.533(2) 13_666 1_556 ? Pd Si Lu 67.533(2) 13_666 1_556 ? Si Si Lu 139.846(5) 13_766 1_556 ? Si Si Lu 67.533(2) 13_656 1_556 ? Pd Si Lu 139.846(5) 13_766 1_556 ? Pd Si Lu 67.533(2) 13_656 1_556 ? Lu Si Lu 80.308(10) . 1_556 ? Lu Si Lu 82.892(8) 1_666 1_556 ? Lu Si Lu 135.065(4) 1_655 1_556 ? Lu Si Lu 82.892(8) 1_656 1_556 ? Lu Si Lu 135.065(4) 1_665 1_556 ? _diffrn_measured_fraction_theta_max 1.000 _diffrn_reflns_theta_full 44.82 _diffrn_measured_fraction_theta_full 1.000 _refine_diff_density_max 1.037 _refine_diff_density_min -1.555 _refine_diff_density_rms 0.226 _database_code_depnum_ccdc_archive 'CCDC 943035' ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_Lu2PdSi3 #============================================================================= # 5. CHEMICAL DATA _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_iupac ? _chemical_formula_sum ? _chemical_formula_weight ? _chemical_melting_point ? _chemical_compound_source ? # for minerals and # natural products loop_ _atom_type_symbol _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source lu 28.94760 1.90182 15.22080 9.98519 15.10000 0.26103 3.71601 84.32980 7.97628 -0.98800 5.85800 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5 pd 19.33190 0.69866 15.50170 7.98929 5.29537 25.20520 0.60584 76.89860 5.26593 -1.17700 1.00700 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5 si 6.29150 2.43860 3.03530 32.33370 1.98910 0.67850 1.54100 81.69370 1.14070 0.07200 0.07100 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5 #============================================================================= # 6. POWDER SPECIMEN AND CRYSTAL DATA _symmetry_cell_setting Hexagonal _symmetry_space_group_name_H-M 'P 6/m m m' _symmetry_space_group_name_Hall '-P 6 2' loop_ _symmetry_equiv_pos_as_xyz #<--must include 'x,y,z' x,y,z x-y,x,z -y,x-y,z -x,-y,z -x+y,-x,z y,-x+y,z -y,-x,z -x,-x+y,z -x+y,y,z y,x,z x,x-y,z x-y,-y,z -x,-y,-z -x+y,-x,-z y,-x+y,-z x,y,-z x-y,x,-z -y,x-y,-z y,x,-z x,x-y,-z x-y,-y,-z -y,-x,-z -x,-x+y,-z -x+y,y,-z _cell_length_a 4.0267143(9) _cell_length_b 4.0267143(9) _cell_length_c 3.9217594(11) _cell_angle_alpha 90.00000 _cell_angle_beta 90.00000 _cell_angle_gamma 120.00000 _cell_volume 55.0698(6) _cell_formula_units_Z ? _cell_measurement_temperature ? _cell_special_details ; ? ; # The next three fields give the specimen dimensions in mm. The equatorial # plane contains the incident and diffracted beam. _pd_spec_size_axial ? # perpendicular to # equatorial plane _pd_spec_size_equat ? # parallel to # scattering vector # in transmission _pd_spec_size_thick ? # parallel to # scattering vector # in reflection # The next five fields are character fields that describe the specimen. _pd_spec_mounting # This field should be # used to give details of the # container. ; ? ; _pd_spec_mount_mode ? # options are 'reflection' # or 'transmission' _pd_spec_shape ? # options are 'cylinder' # 'flat_sheet' or 'irregular' _pd_char_particle_morphology ? _pd_char_colour ? # use ICDD colour descriptions # The following three fields describe the preparation of the specimen. # The cooling rate is in K/min. The pressure at which the sample was # prepared is in kPa. The temperature of preparation is in K. _pd_prep_cool_rate ? _pd_prep_pressure ? _pd_prep_temperature ? # The next four fields are normally only needed for transmission experiments. _exptl_absorpt_coefficient_mu ? _exptl_absorpt_correction_type ? _exptl_absorpt_process_details ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? #============================================================================= # 7. EXPERIMENTAL DATA _exptl_special_details ; ? ; # The following item is used to identify the equipment used to record # the powder pattern when the diffractogram was measured at a laboratory # other than the authors' home institution, e.g. when neutron or synchrotron # radiation is used. _pd_instr_location ; ? ; _pd_calibration_special_details # description of the method used # to calibrate the instrument ; ? ; _diffrn_ambient_temperature ? _diffrn_source ? # Put here: 'rotating-anode X-ray tube' or similar _diffrn_radiation_type X-ray _diffrn_source_target ? # Put here the chemical symbol of the anode _diffrn_radiation_monochromator ? _diffrn_measurement_device_type ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? # Not in version 2.0.1 _diffrn_detector ? _diffrn_detector_type ? # make or model of detector _pd_meas_scan_method ? # options are 'step', 'cont', # 'tof', 'fixed' or # 'disp' (= dispersive) _pd_meas_special_details ; ? ; # The following four items give details of the measured (not processed) # powder pattern. Angles are in degrees. _pd_meas_number_of_points 4500 _pd_meas_2theta_range_min 5.00000 _pd_meas_2theta_range_max 49.99000 _pd_meas_2theta_range_inc 0.010000 #============================================================================= # 8. REFINEMENT DATA _refine_special_details ; ? ; # Use the next field to give any special details about the fitting of the # powder pattern. _pd_proc_ls_special_details ; ? ; # The next three items are given as text. _pd_proc_ls_profile_function ? _pd_proc_ls_background_function ? _pd_proc_ls_pref_orient_corr ; ? ; # The following profile R-factors are NOT CORRECTED for background # The sum is extended to all non-excluded points. # These are the current CIF standard _pd_proc_ls_prof_R_factor 6.9575 _pd_proc_ls_prof_wR_factor 8.9390 _pd_proc_ls_prof_wR_expected 6.4569 # The following profile R-factors are CORRECTED for background # The sum is extended to all non-excluded points. # These items are not in the current CIF standard, but are defined above _pd_proc_ls_prof_cR_factor 21.4011 _pd_proc_ls_prof_cwR_factor 17.9446 _pd_proc_ls_prof_cwR_expected 12.9619 # The following items are not in the CIF standard, but are defined above _pd_proc_ls_prof_chi2 1.9166 _pd_proc_ls_prof_echi2 1.9473 # Items related to LS refinement _refine_ls_R_I_factor 4.8055 _refine_ls_number_reflns 35 _refine_ls_number_parameters 19 _refine_ls_number_restraints 0 # The following four items apply to angular dispersive measurements. # 2theta minimum, maximum and increment (in degrees) are for the # intensities used in the refinement. _pd_proc_2theta_range_min 4.9845 _pd_proc_2theta_range_max 49.9745 _pd_proc_2theta_range_inc 0.010000 _pd_proc_wavelength 0.709300 _pd_block_diffractogram_id ? # The id used for the block containing # the powder pattern profile (section 11) # Give appropriate details in the next two text fields. _pd_proc_info_excluded_regions ? _pd_proc_info_data_reduction ? # The following items are used to identify the programs used. _computing_data_collection ? _computing_structure_solution ? _computing_structure_refinement FULLPROF _computing_molecular_graphics ? _computing_publication_material ? #============================================================================= # 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS 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_adp_type # Not in version 2.0.1 _atom_site_type_symbol Lu1 0.00000 0.00000 0.00000 0.0111(3) 1.00000 Uiso LU Pd1 0.33333 0.66666 0.50000 0.0053(6) 0.23638 Uiso PD Si1 0.33333 0.66666 0.50000 0.0053(6) 0.75510 Uiso SI # Note: if the displacement parameters were refined anisotropically # the U matrices should be given as for single-crystal studies. #============================================================================= # 10. DISTANCES AND ANGLES / MOLECULAR GEOMETRY _geom_special_details ? 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 _geom_bond_publ_flag ? ? ? ? ? ? loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag ? ? ? ? ? ? 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_2 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag ? ? ? ? ? ? ? ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag ? ? ? ? ? ? ? ? ? ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_D _geom_hbond_site_symmetry_H _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 ? ? ? ? ? ? ? ? ? ? ? #============================================================================= #============================================================================= # Additional structures (last six sections and associated data_? identifiers) # may be added at this point. #============================================================================= # The following lines are used to test the character set of files sent by # network email or other means. They are not part of the CIF data set. # abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789 # !@#$%^&*()_+{}:"~<>?|\-=[];'`,./ _database_code_depnum_ccdc_archive 'CCDC 957493'