# Supplementary Material (ESI) for Chemical Communications # This journal is © The Royal Society of Chemistry 2003 data_global _journal_name_full Chem.Commun. _journal_coden_Cambridge 0182 loop_ _publ_author_name 'Mercouri G. Kanatzidis' 'Susan E. Latturner' _publ_contact_author_name 'Prof Mercouri Kanatzidis' _publ_contact_author_address ; Department of Chemistry Michigan State University East Lansing MI 48824 UNITED STATES OF AMERICA ; _publ_contact_author_email kanatzid@cem.msu.edu _publ_section_title ; REAu4Al8Si: the end member of a new homologous series featuring AuAl2 blocks ; data_1sl216 _database_code_CSD 212647 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'Al8 Au3.91 Ce Si1.09' _chemical_formula_weight 1156.72 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ce Ce -0.2486 2.6331 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting tetragonal _symmetry_space_group_name_H-M P4/mmm 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, -y, -z' 'x, y, -z' 'y, -x, -z' '-y, x, -z' 'x, -y, z' '-x, y, z' '-y, -x, z' 'y, x, z' _cell_length_a 4.2577(8) _cell_length_b 4.2577(8) _cell_length_c 14.211(4) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 257.61(10) _cell_formula_units_Z 1 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description plate _exptl_crystal_colour silver _exptl_crystal_size_max 0.4 _exptl_crystal_size_mid 0.3 _exptl_crystal_size_min 0.1 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 7.456 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 486 _exptl_absorpt_coefficient_mu 60.550 _exptl_absorpt_correction_type Multi-scan _exptl_absorpt_correction_T_min 0.3781 _exptl_absorpt_correction_T_max 1.0000 _exptl_absorpt_process_details SADABS _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector (Bruker AXS)' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 2593 _diffrn_reflns_av_R_equivalents 0.0729 _diffrn_reflns_av_sigmaI/netI 0.0272 _diffrn_reflns_limit_h_min -5 _diffrn_reflns_limit_h_max 5 _diffrn_reflns_limit_k_min -5 _diffrn_reflns_limit_k_max 5 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_theta_min 1.43 _diffrn_reflns_theta_max 28.26 _reflns_number_total 243 _reflns_number_gt 227 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART software (Bruker, 1997)' _computing_cell_refinement 'Bruker SAINT software (Bruker, 1999)' _computing_data_reduction 'Bruker SAINT software (Bruker, 1999)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0433P)^2^+0.2926P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.0094(10) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_number_reflns 243 _refine_ls_number_parameters 21 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0318 _refine_ls_R_factor_gt 0.0288 _refine_ls_wR_factor_ref 0.0714 _refine_ls_wR_factor_gt 0.0701 _refine_ls_goodness_of_fit_ref 1.152 _refine_ls_restrained_S_all 1.152 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Au1 Au 0.5000 0.5000 0.5000 0.0035(3) Uani 1 16 d S . . Au2 Au 0.0000 0.0000 0.28988(4) 0.0041(3) Uani 1 8 d S . . Au3 Au 0.5000 0.5000 0.08702(8) 0.0041(5) Uani 0.456(3) 8 d SP . . Si3 Si 0.5000 0.5000 0.08702(8) 0.0041(5) Uani 0.54 8 d SP . . Ce1 Ce 0.0000 0.0000 0.0000 0.0047(4) Uani 1 16 d S . . Al1 Al 0.0000 0.5000 0.3952(2) 0.0043(10) Uani 1 4 d S . . Al2 Al 0.0000 0.5000 0.1883(2) 0.0060(9) Uani 1 4 d S . . 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 Au1 0.0034(4) 0.0034(4) 0.0036(5) 0.000 0.000 0.000 Au2 0.0033(3) 0.0033(3) 0.0056(5) 0.000 0.000 0.000 Au3 0.0041(5) 0.0041(5) 0.0042(7) 0.000 0.000 0.000 Si3 0.0041(5) 0.0041(5) 0.0042(7) 0.000 0.000 0.000 Ce1 0.0026(5) 0.0026(5) 0.0088(7) 0.000 0.000 0.000 Al1 0.0011(19) 0.0024(19) 0.009(2) 0.000 0.000 0.000 Al2 0.0086(19) 0.0040(18) 0.0054(18) 0.000 0.000 0.000 _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; 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 Au1 Al1 2.5977(17) 11_566 ? Au1 Al1 2.5977(17) 3_655 ? Au1 Al1 2.5977(17) 9_666 ? Au1 Al1 2.5977(17) . ? Au1 Al1 2.5977(17) 9_566 ? Au1 Al1 2.5977(17) 1_655 ? Au1 Al1 2.5977(17) 3_665 ? Au1 Al1 2.5977(17) 11_556 ? Au2 Al2 2.5725(19) 3 ? Au2 Al2 2.5725(19) 1_545 ? Au2 Al2 2.5725(19) 3_655 ? Au2 Al2 2.5725(19) . ? Au2 Al1 2.6027(17) . ? Au2 Al1 2.6027(17) 3_655 ? Au2 Al1 2.6027(17) 1_545 ? Au2 Al1 2.6027(17) 3 ? Au3 Si3 2.473(2) 9_665 ? Au3 Au3 2.473(2) 9_665 ? Au3 Al2 2.5693(19) 3_665 ? Au3 Al2 2.5693(19) 1_655 ? Au3 Al2 2.5693(19) . ? Au3 Al2 2.5693(19) 3_655 ? Au3 Ce1 3.2548(7) . ? Au3 Ce1 3.2548(7) 1_665 ? Au3 Ce1 3.2547(7) 1_655 ? Au3 Ce1 3.2547(7) 1_565 ? Ce1 Si3 3.2548(7) 9 ? Ce1 Au3 3.2548(7) 9 ? Ce1 Si3 3.2547(7) 9_665 ? Ce1 Au3 3.2547(7) 9_665 ? Ce1 Si3 3.2548(7) 1_445 ? Ce1 Au3 3.2548(7) 1_445 ? Ce1 Si3 3.2547(7) 9_565 ? Ce1 Au3 3.2547(7) 9_565 ? Ce1 Si3 3.2547(7) 9_655 ? Ce1 Au3 3.2547(7) 9_655 ? Al1 Au1 2.5977(17) 1_455 ? Al1 Au2 2.6027(17) 1_565 ? Al1 Al2 2.942(4) . ? Al1 Al1 2.977(6) 9_566 ? Al2 Si3 2.5693(19) 1_455 ? Al2 Au3 2.5693(19) 1_455 ? Al2 Au2 2.5725(19) 1_565 ? Al2 Ce1 3.419(3) 1_565 ? 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 Al1 Au1 Al1 180.0 11_566 3_655 ? Al1 Au1 Al1 70.83(5) 11_566 9_666 ? Al1 Au1 Al1 109.17(5) 3_655 9_666 ? Al1 Au1 Al1 109.17(5) 11_566 . ? Al1 Au1 Al1 70.83(5) 3_655 . ? Al1 Au1 Al1 180.0 9_666 . ? Al1 Au1 Al1 70.83(5) 11_566 9_566 ? Al1 Au1 Al1 109.17(5) 3_655 9_566 ? Al1 Au1 Al1 110.07(10) 9_666 9_566 ? Al1 Au1 Al1 69.93(10) . 9_566 ? Al1 Au1 Al1 109.17(5) 11_566 1_655 ? Al1 Au1 Al1 70.83(5) 3_655 1_655 ? Al1 Au1 Al1 69.93(10) 9_666 1_655 ? Al1 Au1 Al1 110.07(10) . 1_655 ? Al1 Au1 Al1 180.0 9_566 1_655 ? Al1 Au1 Al1 69.93(10) 11_566 3_665 ? Al1 Au1 Al1 110.07(10) 3_655 3_665 ? Al1 Au1 Al1 109.17(5) 9_666 3_665 ? Al1 Au1 Al1 70.83(5) . 3_665 ? Al1 Au1 Al1 109.17(5) 9_566 3_665 ? Al1 Au1 Al1 70.83(5) 1_655 3_665 ? Al1 Au1 Al1 110.07(10) 11_566 11_556 ? Al1 Au1 Al1 69.93(10) 3_655 11_556 ? Al1 Au1 Al1 70.83(5) 9_666 11_556 ? Al1 Au1 Al1 109.17(5) . 11_556 ? Al1 Au1 Al1 70.83(5) 9_566 11_556 ? Al1 Au1 Al1 109.17(5) 1_655 11_556 ? Al1 Au1 Al1 180.0 3_665 11_556 ? Al2 Au2 Al2 71.63(6) 3 1_545 ? Al2 Au2 Al2 111.69(12) 3 3_655 ? Al2 Au2 Al2 71.63(6) 1_545 3_655 ? Al2 Au2 Al2 71.63(6) 3 . ? Al2 Au2 Al2 111.69(12) 1_545 . ? Al2 Au2 Al2 71.63(6) 3_655 . ? Al2 Au2 Al1 108.84(4) 3 . ? Al2 Au2 Al1 179.03(9) 1_545 . ? Al2 Au2 Al1 108.84(4) 3_655 . ? Al2 Au2 Al1 69.27(7) . . ? Al2 Au2 Al1 179.03(9) 3 3_655 ? Al2 Au2 Al1 108.84(4) 1_545 3_655 ? Al2 Au2 Al1 69.27(7) 3_655 3_655 ? Al2 Au2 Al1 108.84(4) . 3_655 ? Al1 Au2 Al1 70.67(5) . 3_655 ? Al2 Au2 Al1 108.84(4) 3 1_545 ? Al2 Au2 Al1 69.27(7) 1_545 1_545 ? Al2 Au2 Al1 108.84(4) 3_655 1_545 ? Al2 Au2 Al1 179.03(9) . 1_545 ? Al1 Au2 Al1 109.76(11) . 1_545 ? Al1 Au2 Al1 70.67(5) 3_655 1_545 ? Al2 Au2 Al1 69.27(7) 3 3 ? Al2 Au2 Al1 108.84(4) 1_545 3 ? Al2 Au2 Al1 179.03(9) 3_655 3 ? Al2 Au2 Al1 108.84(4) . 3 ? Al1 Au2 Al1 70.67(5) . 3 ? Al1 Au2 Al1 109.76(11) 3_655 3 ? Al1 Au2 Al1 70.67(5) 1_545 3 ? Si3 Au3 Au3 0.0 9_665 9_665 ? Si3 Au3 Al2 124.05(6) 9_665 3_665 ? Au3 Au3 Al2 124.05(6) 9_665 3_665 ? Si3 Au3 Al2 124.05(6) 9_665 1_655 ? Au3 Au3 Al2 124.05(6) 9_665 1_655 ? Al2 Au3 Al2 71.73(6) 3_665 1_655 ? Si3 Au3 Al2 124.05(6) 9_665 . ? Au3 Au3 Al2 124.05(6) 9_665 . ? Al2 Au3 Al2 71.73(6) 3_665 . ? Al2 Au3 Al2 111.91(12) 1_655 . ? Si3 Au3 Al2 124.05(6) 9_665 3_655 ? Au3 Au3 Al2 124.05(6) 9_665 3_655 ? Al2 Au3 Al2 111.91(12) 3_665 3_655 ? Al2 Au3 Al2 71.73(6) 1_655 3_655 ? Al2 Au3 Al2 71.73(6) . 3_655 ? Si3 Au3 Ce1 67.67(2) 9_665 . ? Au3 Au3 Ce1 67.67(2) 9_665 . ? Al2 Au3 Ce1 138.998(11) 3_665 . ? Al2 Au3 Ce1 138.998(11) 1_655 . ? Al2 Au3 Ce1 70.78(4) . . ? Al2 Au3 Ce1 70.78(4) 3_655 . ? Si3 Au3 Ce1 67.67(2) 9_665 1_665 ? Au3 Au3 Ce1 67.67(2) 9_665 1_665 ? Al2 Au3 Ce1 70.78(4) 3_665 1_665 ? Al2 Au3 Ce1 70.78(4) 1_655 1_665 ? Al2 Au3 Ce1 138.998(11) . 1_665 ? Al2 Au3 Ce1 138.998(11) 3_655 1_665 ? Ce1 Au3 Ce1 135.34(4) . 1_665 ? Si3 Au3 Ce1 67.67(2) 9_665 1_655 ? Au3 Au3 Ce1 67.67(2) 9_665 1_655 ? Al2 Au3 Ce1 138.998(11) 3_665 1_655 ? Al2 Au3 Ce1 70.78(4) 1_655 1_655 ? Al2 Au3 Ce1 138.998(11) . 1_655 ? Al2 Au3 Ce1 70.78(4) 3_655 1_655 ? Ce1 Au3 Ce1 81.699(14) . 1_655 ? Ce1 Au3 Ce1 81.699(14) 1_665 1_655 ? Si3 Au3 Ce1 67.67(2) 9_665 1_565 ? Au3 Au3 Ce1 67.67(2) 9_665 1_565 ? Al2 Au3 Ce1 70.78(4) 3_665 1_565 ? Al2 Au3 Ce1 138.998(11) 1_655 1_565 ? Al2 Au3 Ce1 70.78(4) . 1_565 ? Al2 Au3 Ce1 138.998(11) 3_655 1_565 ? Ce1 Au3 Ce1 81.699(14) . 1_565 ? Ce1 Au3 Ce1 81.699(14) 1_665 1_565 ? Ce1 Au3 Ce1 135.34(4) 1_655 1_565 ? Si3 Ce1 Au3 0.00(4) 9 9 ? Si3 Ce1 Au3 180.00(4) 9 . ? Au3 Ce1 Au3 180.00(4) 9 . ? Si3 Ce1 Si3 135.34(4) 9 9_665 ? Au3 Ce1 Si3 135.34(4) 9 9_665 ? Au3 Ce1 Si3 44.66(4) . 9_665 ? Si3 Ce1 Au3 135.34(4) 9 9_665 ? Au3 Ce1 Au3 135.34(4) 9 9_665 ? Au3 Ce1 Au3 44.66(4) . 9_665 ? Si3 Ce1 Au3 0.00(4) 9_665 9_665 ? Si3 Ce1 Si3 44.66(4) 9 1_445 ? Au3 Ce1 Si3 44.66(4) 9 1_445 ? Au3 Ce1 Si3 135.34(4) . 1_445 ? Si3 Ce1 Si3 180.0 9_665 1_445 ? Au3 Ce1 Si3 180.0 9_665 1_445 ? Si3 Ce1 Au3 44.66(4) 9 1_445 ? Au3 Ce1 Au3 44.66(4) 9 1_445 ? Au3 Ce1 Au3 135.34(4) . 1_445 ? Si3 Ce1 Au3 180.0 9_665 1_445 ? Au3 Ce1 Au3 180.0 9_665 1_445 ? Si3 Ce1 Au3 0.00(4) 1_445 1_445 ? Si3 Ce1 Si3 81.699(14) 9 9_565 ? Au3 Ce1 Si3 81.699(14) 9 9_565 ? Au3 Ce1 Si3 98.301(14) . 9_565 ? Si3 Ce1 Si3 81.699(14) 9_665 9_565 ? Au3 Ce1 Si3 81.699(14) 9_665 9_565 ? Si3 Ce1 Si3 98.301(14) 1_445 9_565 ? Au3 Ce1 Si3 98.301(14) 1_445 9_565 ? Si3 Ce1 Au3 81.699(14) 9 9_565 ? Au3 Ce1 Au3 81.699(14) 9 9_565 ? Au3 Ce1 Au3 98.301(14) . 9_565 ? Si3 Ce1 Au3 81.699(14) 9_665 9_565 ? Au3 Ce1 Au3 81.699(14) 9_665 9_565 ? Si3 Ce1 Au3 98.301(14) 1_445 9_565 ? Au3 Ce1 Au3 98.301(14) 1_445 9_565 ? Si3 Ce1 Au3 0.00(4) 9_565 9_565 ? Si3 Ce1 Si3 81.699(14) 9 9_655 ? Au3 Ce1 Si3 81.699(14) 9 9_655 ? Au3 Ce1 Si3 98.301(14) . 9_655 ? Si3 Ce1 Si3 81.699(14) 9_665 9_655 ? Au3 Ce1 Si3 81.699(14) 9_665 9_655 ? Si3 Ce1 Si3 98.301(14) 1_445 9_655 ? Au3 Ce1 Si3 98.301(14) 1_445 9_655 ? Si3 Ce1 Si3 135.34(4) 9_565 9_655 ? Au3 Ce1 Si3 135.34(4) 9_565 9_655 ? Si3 Ce1 Au3 81.699(14) 9 9_655 ? Au3 Ce1 Au3 81.699(14) 9 9_655 ? Au3 Ce1 Au3 98.301(14) . 9_655 ? Si3 Ce1 Au3 81.699(14) 9_665 9_655 ? Au3 Ce1 Au3 81.699(14) 9_665 9_655 ? Si3 Ce1 Au3 98.301(14) 1_445 9_655 ? Au3 Ce1 Au3 98.301(14) 1_445 9_655 ? Si3 Ce1 Au3 135.34(4) 9_565 9_655 ? Au3 Ce1 Au3 135.34(4) 9_565 9_655 ? Si3 Ce1 Au3 0.00(4) 9_655 9_655 ? Au1 Al1 Au1 110.07(10) . 1_455 ? Au1 Al1 Au2 109.249(10) . . ? Au1 Al1 Au2 109.249(10) 1_455 . ? Au1 Al1 Au2 109.249(10) . 1_565 ? Au1 Al1 Au2 109.249(10) 1_455 1_565 ? Au2 Al1 Au2 109.76(10) . 1_565 ? Au1 Al1 Al2 124.96(5) . . ? Au1 Al1 Al2 124.96(5) 1_455 . ? Au2 Al1 Al2 54.88(5) . . ? Au2 Al1 Al2 54.88(5) 1_565 . ? Au1 Al1 Al1 55.04(5) . 9_566 ? Au1 Al1 Al1 55.04(5) 1_455 9_566 ? Au2 Al1 Al1 125.12(5) . 9_566 ? Au2 Al1 Al1 125.12(5) 1_565 9_566 ? Al2 Al1 Al1 180.0 . 9_566 ? Si3 Al2 Au3 0.00(4) 1_455 1_455 ? Si3 Al2 Au3 111.91(12) 1_455 . ? Au3 Al2 Au3 111.91(12) 1_455 . ? Si3 Al2 Au2 108.320(14) 1_455 1_565 ? Au3 Al2 Au2 108.320(14) 1_455 1_565 ? Au3 Al2 Au2 108.320(14) . 1_565 ? Si3 Al2 Au2 108.320(14) 1_455 . ? Au3 Al2 Au2 108.320(14) 1_455 . ? Au3 Al2 Au2 108.320(14) . . ? Au2 Al2 Au2 111.69(12) 1_565 . ? Si3 Al2 Al1 124.05(6) 1_455 . ? Au3 Al2 Al1 124.05(6) 1_455 . ? Au3 Al2 Al1 124.05(6) . . ? Au2 Al2 Al1 55.85(6) 1_565 . ? Au2 Al2 Al1 55.85(6) . . ? Si3 Al2 Ce1 64.02(6) 1_455 . ? Au3 Al2 Ce1 64.02(6) 1_455 . ? Au3 Al2 Ce1 64.02(6) . . ? Au2 Al2 Ce1 162.67(9) 1_565 . ? Au2 Al2 Ce1 85.64(3) . . ? Al1 Al2 Ce1 141.49(3) . . ? Si3 Al2 Ce1 64.02(6) 1_455 1_565 ? Au3 Al2 Ce1 64.02(6) 1_455 1_565 ? Au3 Al2 Ce1 64.02(6) . 1_565 ? Au2 Al2 Ce1 85.64(3) 1_565 1_565 ? Au2 Al2 Ce1 162.67(9) . 1_565 ? Al1 Al2 Ce1 141.49(4) . 1_565 ? Ce1 Al2 Ce1 77.02(7) . 1_565 ? _diffrn_measured_fraction_theta_max 0.992 _diffrn_reflns_theta_full 28.26 _diffrn_measured_fraction_theta_full 0.992 _refine_diff_density_max 4.651 _refine_diff_density_min -2.041 _refine_diff_density_rms 0.532 #===END data_2sl177ar _database_code_CSD 212648 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'Al8 Au3.86 Pr Si1.14' _chemical_formula_weight 1149.06 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Pr Pr -0.2180 2.8214 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting tetragonal _symmetry_space_group_name_H-M P4/mmm 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, -y, -z' 'x, y, -z' 'y, -x, -z' '-y, x, -z' 'x, -y, z' '-x, y, z' '-y, -x, z' 'y, x, z' _cell_length_a 4.2604(5) _cell_length_b 4.2604(5) _cell_length_c 14.224(2) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 258.17(6) _cell_formula_units_Z 1 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description block _exptl_crystal_colour silver _exptl_crystal_size_max 0.3 _exptl_crystal_size_mid 0.3 _exptl_crystal_size_min 0.2 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 7.391 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 484 _exptl_absorpt_coefficient_mu 60.027 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.4717 _exptl_absorpt_correction_T_max 1.0000 _exptl_absorpt_process_details SADABS _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector (Bruker AXS)' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 4056 _diffrn_reflns_av_R_equivalents 0.0657 _diffrn_reflns_av_sigmaI/netI 0.0296 _diffrn_reflns_limit_h_min -7 _diffrn_reflns_limit_h_max 7 _diffrn_reflns_limit_k_min -7 _diffrn_reflns_limit_k_max 7 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_theta_min 11.13 _diffrn_reflns_theta_max 37.17 _reflns_number_total 443 _reflns_number_gt 392 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART software (Bruker, 1997)' _computing_cell_refinement 'Bruker SAINT software (Bruker, 1999)' _computing_data_reduction 'Bruker SAINT software (Bruker, 1999)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0504P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.0146(16) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_number_reflns 443 _refine_ls_number_parameters 21 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0368 _refine_ls_R_factor_gt 0.0315 _refine_ls_wR_factor_ref 0.0769 _refine_ls_wR_factor_gt 0.0748 _refine_ls_goodness_of_fit_ref 1.043 _refine_ls_restrained_S_all 1.043 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Au1 Au 0.5000 0.5000 0.5000 0.00373(16) Uani 1 16 d S . . Au2 Au 0.0000 0.0000 0.28956(2) 0.00397(15) Uani 1 8 d S . . Au3 Au 0.5000 0.5000 0.08664(6) 0.0048(3) Uani 0.432(3) 8 d SP . . Si3 Si 0.5000 0.5000 0.08664(6) 0.0048(3) Uani 0.57 8 d SP . . Pr1 Pr 0.0000 0.0000 0.0000 0.0056(2) Uani 1 16 d S . . Al1 Al 0.0000 0.5000 0.39519(15) 0.0060(5) Uani 1 4 d S . . Al2 Al 0.0000 0.5000 0.18806(16) 0.0057(5) Uani 1 4 d S . . 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 Au1 0.0054(2) 0.0054(2) 0.0003(2) 0.000 0.000 0.000 Au2 0.00543(17) 0.00543(17) 0.0010(2) 0.000 0.000 0.000 Au3 0.0068(3) 0.0068(3) 0.0008(4) 0.000 0.000 0.000 Si3 0.0068(3) 0.0068(3) 0.0008(4) 0.000 0.000 0.000 Pr1 0.0058(3) 0.0058(3) 0.0052(3) 0.000 0.000 0.000 Al1 0.0079(11) 0.0089(11) 0.0010(10) 0.000 0.000 0.000 Al2 0.0093(11) 0.0071(10) 0.0008(9) 0.000 0.000 0.000 _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; 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 Au1 Al1 2.6000(12) 11_566 ? Au1 Al1 2.6000(12) 9_666 ? Au1 Al1 2.6000(12) . ? Au1 Al1 2.6000(12) 3_655 ? Au1 Al1 2.6000(12) 9_566 ? Au1 Al1 2.6000(12) 11_556 ? Au1 Al1 2.6000(12) 1_655 ? Au1 Al1 2.6000(12) 3_665 ? Au2 Al2 2.5733(13) 3 ? Au2 Al2 2.5733(13) 1_545 ? Au2 Al2 2.5733(13) 3_655 ? Au2 Al2 2.5733(13) . ? Au2 Al1 2.6068(12) 3_655 ? Au2 Al1 2.6068(12) . ? Au2 Al1 2.6068(12) 1_545 ? Au2 Al1 2.6068(12) 3 ? Au3 Si3 2.4648(16) 9_665 ? Au3 Au3 2.4648(16) 9_665 ? Au3 Al2 2.5727(14) 3_665 ? Au3 Al2 2.5727(14) 1_655 ? Au3 Al2 2.5727(14) . ? Au3 Al2 2.5727(14) 3_655 ? Au3 Pr1 3.2549(5) . ? Au3 Pr1 3.2549(5) 1_665 ? Au3 Pr1 3.2549(5) 1_655 ? Au3 Pr1 3.2549(5) 1_565 ? Pr1 Si3 3.2549(5) 9 ? Pr1 Au3 3.2549(5) 9 ? Pr1 Si3 3.2549(5) 9_665 ? Pr1 Au3 3.2549(5) 9_665 ? Pr1 Si3 3.2549(5) 1_445 ? Pr1 Au3 3.2549(5) 1_445 ? Pr1 Si3 3.2549(5) 9_565 ? Pr1 Au3 3.2549(5) 9_565 ? Pr1 Si3 3.2549(5) 9_655 ? Pr1 Au3 3.2549(5) 9_655 ? Al1 Au1 2.6000(12) 1_455 ? Al1 Au2 2.6068(12) 1_565 ? Al1 Al2 2.946(3) . ? Al1 Al1 2.981(4) 9_566 ? Al2 Si3 2.5727(14) 1_455 ? Al2 Au3 2.5727(14) 1_455 ? Al2 Au2 2.5733(13) 1_565 ? Al2 Pr1 3.4195(19) 1_565 ? 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 Al1 Au1 Al1 70.81(4) 11_566 9_666 ? Al1 Au1 Al1 109.19(4) 11_566 . ? Al1 Au1 Al1 180.0 9_666 . ? Al1 Au1 Al1 180.0 11_566 3_655 ? Al1 Au1 Al1 109.19(4) 9_666 3_655 ? Al1 Au1 Al1 70.81(4) . 3_655 ? Al1 Au1 Al1 70.81(4) 11_566 9_566 ? Al1 Au1 Al1 110.03(8) 9_666 9_566 ? Al1 Au1 Al1 69.97(8) . 9_566 ? Al1 Au1 Al1 109.19(4) 3_655 9_566 ? Al1 Au1 Al1 110.03(8) 11_566 11_556 ? Al1 Au1 Al1 70.81(4) 9_666 11_556 ? Al1 Au1 Al1 109.19(4) . 11_556 ? Al1 Au1 Al1 69.97(8) 3_655 11_556 ? Al1 Au1 Al1 70.81(4) 9_566 11_556 ? Al1 Au1 Al1 109.19(4) 11_566 1_655 ? Al1 Au1 Al1 69.97(8) 9_666 1_655 ? Al1 Au1 Al1 110.03(8) . 1_655 ? Al1 Au1 Al1 70.81(4) 3_655 1_655 ? Al1 Au1 Al1 180.0 9_566 1_655 ? Al1 Au1 Al1 109.19(4) 11_556 1_655 ? Al1 Au1 Al1 69.97(8) 11_566 3_665 ? Al1 Au1 Al1 109.19(4) 9_666 3_665 ? Al1 Au1 Al1 70.81(4) . 3_665 ? Al1 Au1 Al1 110.03(8) 3_655 3_665 ? Al1 Au1 Al1 109.19(4) 9_566 3_665 ? Al1 Au1 Al1 180.0 11_556 3_665 ? Al1 Au1 Al1 70.81(4) 1_655 3_665 ? Al2 Au2 Al2 71.65(4) 3 1_545 ? Al2 Au2 Al2 111.75(9) 3 3_655 ? Al2 Au2 Al2 71.65(4) 1_545 3_655 ? Al2 Au2 Al2 71.65(4) 3 . ? Al2 Au2 Al2 111.75(9) 1_545 . ? Al2 Au2 Al2 71.65(4) 3_655 . ? Al2 Au2 Al1 178.93(6) 3 3_655 ? Al2 Au2 Al1 108.87(3) 1_545 3_655 ? Al2 Au2 Al1 69.32(5) 3_655 3_655 ? Al2 Au2 Al1 108.87(3) . 3_655 ? Al2 Au2 Al1 108.87(3) 3 . ? Al2 Au2 Al1 178.93(6) 1_545 . ? Al2 Au2 Al1 108.87(3) 3_655 . ? Al2 Au2 Al1 69.32(5) . . ? Al1 Au2 Al1 70.60(4) 3_655 . ? Al2 Au2 Al1 108.87(3) 3 1_545 ? Al2 Au2 Al1 69.32(5) 1_545 1_545 ? Al2 Au2 Al1 108.87(3) 3_655 1_545 ? Al2 Au2 Al1 178.93(6) . 1_545 ? Al1 Au2 Al1 70.60(4) 3_655 1_545 ? Al1 Au2 Al1 109.61(8) . 1_545 ? Al2 Au2 Al1 69.32(5) 3 3 ? Al2 Au2 Al1 108.87(3) 1_545 3 ? Al2 Au2 Al1 178.93(6) 3_655 3 ? Al2 Au2 Al1 108.87(3) . 3 ? Al1 Au2 Al1 109.61(8) 3_655 3 ? Al1 Au2 Al1 70.60(4) . 3 ? Al1 Au2 Al1 70.60(4) 1_545 3 ? Si3 Au3 Au3 0.0 9_665 9_665 ? Si3 Au3 Al2 124.10(4) 9_665 3_665 ? Au3 Au3 Al2 124.10(4) 9_665 3_665 ? Si3 Au3 Al2 124.10(4) 9_665 1_655 ? Au3 Au3 Al2 124.10(4) 9_665 1_655 ? Al2 Au3 Al2 71.68(4) 3_665 1_655 ? Si3 Au3 Al2 124.10(4) 9_665 . ? Au3 Au3 Al2 124.10(4) 9_665 . ? Al2 Au3 Al2 71.68(4) 3_665 . ? Al2 Au3 Al2 111.79(9) 1_655 . ? Si3 Au3 Al2 124.10(4) 9_665 3_655 ? Au3 Au3 Al2 124.10(4) 9_665 3_655 ? Al2 Au3 Al2 111.79(9) 3_665 3_655 ? Al2 Au3 Al2 71.68(4) 1_655 3_655 ? Al2 Au3 Al2 71.68(4) . 3_655 ? Si3 Au3 Pr1 67.751(14) 9_665 . ? Au3 Au3 Pr1 67.751(14) 9_665 . ? Al2 Au3 Pr1 138.956(8) 3_665 . ? Al2 Au3 Pr1 138.956(8) 1_655 . ? Al2 Au3 Pr1 70.76(3) . . ? Al2 Au3 Pr1 70.76(3) 3_655 . ? Si3 Au3 Pr1 67.751(14) 9_665 1_665 ? Au3 Au3 Pr1 67.751(14) 9_665 1_665 ? Al2 Au3 Pr1 70.76(3) 3_665 1_665 ? Al2 Au3 Pr1 70.76(3) 1_655 1_665 ? Al2 Au3 Pr1 138.956(8) . 1_665 ? Al2 Au3 Pr1 138.956(8) 3_655 1_665 ? Pr1 Au3 Pr1 135.50(3) . 1_665 ? Si3 Au3 Pr1 67.751(14) 9_665 1_655 ? Au3 Au3 Pr1 67.751(14) 9_665 1_655 ? Al2 Au3 Pr1 138.956(8) 3_665 1_655 ? Al2 Au3 Pr1 70.76(3) 1_655 1_655 ? Al2 Au3 Pr1 138.956(8) . 1_655 ? Al2 Au3 Pr1 70.76(3) 3_655 1_655 ? Pr1 Au3 Pr1 81.758(10) . 1_655 ? Pr1 Au3 Pr1 81.758(10) 1_665 1_655 ? Si3 Au3 Pr1 67.751(14) 9_665 1_565 ? Au3 Au3 Pr1 67.751(14) 9_665 1_565 ? Al2 Au3 Pr1 70.76(3) 3_665 1_565 ? Al2 Au3 Pr1 138.956(8) 1_655 1_565 ? Al2 Au3 Pr1 70.76(3) . 1_565 ? Al2 Au3 Pr1 138.956(8) 3_655 1_565 ? Pr1 Au3 Pr1 81.758(10) . 1_565 ? Pr1 Au3 Pr1 81.758(10) 1_665 1_565 ? Pr1 Au3 Pr1 135.50(3) 1_655 1_565 ? Si3 Pr1 Au3 0.00(3) 9 9 ? Si3 Pr1 Au3 180.00(3) 9 . ? Au3 Pr1 Au3 180.00(3) 9 . ? Si3 Pr1 Si3 135.50(3) 9 9_665 ? Au3 Pr1 Si3 135.50(3) 9 9_665 ? Au3 Pr1 Si3 44.50(3) . 9_665 ? Si3 Pr1 Au3 135.50(3) 9 9_665 ? Au3 Pr1 Au3 135.50(3) 9 9_665 ? Au3 Pr1 Au3 44.50(3) . 9_665 ? Si3 Pr1 Au3 0.00(3) 9_665 9_665 ? Si3 Pr1 Si3 44.50(3) 9 1_445 ? Au3 Pr1 Si3 44.50(3) 9 1_445 ? Au3 Pr1 Si3 135.50(3) . 1_445 ? Si3 Pr1 Si3 180.0 9_665 1_445 ? Au3 Pr1 Si3 180.0 9_665 1_445 ? Si3 Pr1 Au3 44.50(3) 9 1_445 ? Au3 Pr1 Au3 44.50(3) 9 1_445 ? Au3 Pr1 Au3 135.50(3) . 1_445 ? Si3 Pr1 Au3 180.0 9_665 1_445 ? Au3 Pr1 Au3 180.0 9_665 1_445 ? Si3 Pr1 Au3 0.00(3) 1_445 1_445 ? Si3 Pr1 Si3 81.758(10) 9 9_565 ? Au3 Pr1 Si3 81.758(10) 9 9_565 ? Au3 Pr1 Si3 98.242(10) . 9_565 ? Si3 Pr1 Si3 81.758(10) 9_665 9_565 ? Au3 Pr1 Si3 81.758(10) 9_665 9_565 ? Si3 Pr1 Si3 98.242(10) 1_445 9_565 ? Au3 Pr1 Si3 98.242(10) 1_445 9_565 ? Si3 Pr1 Au3 81.758(10) 9 9_565 ? Au3 Pr1 Au3 81.758(10) 9 9_565 ? Au3 Pr1 Au3 98.242(10) . 9_565 ? Si3 Pr1 Au3 81.758(10) 9_665 9_565 ? Au3 Pr1 Au3 81.758(10) 9_665 9_565 ? Si3 Pr1 Au3 98.242(10) 1_445 9_565 ? Au3 Pr1 Au3 98.242(10) 1_445 9_565 ? Si3 Pr1 Au3 0.00(3) 9_565 9_565 ? Si3 Pr1 Si3 81.758(10) 9 9_655 ? Au3 Pr1 Si3 81.758(10) 9 9_655 ? Au3 Pr1 Si3 98.242(10) . 9_655 ? Si3 Pr1 Si3 81.758(10) 9_665 9_655 ? Au3 Pr1 Si3 81.758(10) 9_665 9_655 ? Si3 Pr1 Si3 98.242(10) 1_445 9_655 ? Au3 Pr1 Si3 98.242(10) 1_445 9_655 ? Si3 Pr1 Si3 135.50(3) 9_565 9_655 ? Au3 Pr1 Si3 135.50(3) 9_565 9_655 ? Si3 Pr1 Au3 81.758(10) 9 9_655 ? Au3 Pr1 Au3 81.758(10) 9 9_655 ? Au3 Pr1 Au3 98.242(10) . 9_655 ? Si3 Pr1 Au3 81.758(10) 9_665 9_655 ? Au3 Pr1 Au3 81.758(10) 9_665 9_655 ? Si3 Pr1 Au3 98.242(10) 1_445 9_655 ? Au3 Pr1 Au3 98.242(10) 1_445 9_655 ? Si3 Pr1 Au3 135.50(3) 9_565 9_655 ? Au3 Pr1 Au3 135.50(3) 9_565 9_655 ? Si3 Pr1 Au3 0.00(3) 9_655 9_655 ? Au1 Al1 Au1 110.03(8) . 1_455 ? Au1 Al1 Au2 109.297(6) . . ? Au1 Al1 Au2 109.297(6) 1_455 . ? Au1 Al1 Au2 109.297(6) . 1_565 ? Au1 Al1 Au2 109.297(6) 1_455 1_565 ? Au2 Al1 Au2 109.61(8) . 1_565 ? Au1 Al1 Al2 124.98(4) . . ? Au1 Al1 Al2 124.98(4) 1_455 . ? Au2 Al1 Al2 54.80(4) . . ? Au2 Al1 Al2 54.80(4) 1_565 . ? Au1 Al1 Al1 55.02(4) . 9_566 ? Au1 Al1 Al1 55.02(4) 1_455 9_566 ? Au2 Al1 Al1 125.20(4) . 9_566 ? Au2 Al1 Al1 125.20(4) 1_565 9_566 ? Al2 Al1 Al1 180.0 . 9_566 ? Si3 Al2 Au3 0.00(3) 1_455 1_455 ? Si3 Al2 Au3 111.79(9) 1_455 . ? Au3 Al2 Au3 111.79(9) 1_455 . ? Si3 Al2 Au2 108.335(9) 1_455 1_565 ? Au3 Al2 Au2 108.335(9) 1_455 1_565 ? Au3 Al2 Au2 108.335(9) . 1_565 ? Si3 Al2 Au2 108.335(9) 1_455 . ? Au3 Al2 Au2 108.335(9) 1_455 . ? Au3 Al2 Au2 108.335(9) . . ? Au2 Al2 Au2 111.75(9) 1_565 . ? Si3 Al2 Al1 124.10(4) 1_455 . ? Au3 Al2 Al1 124.10(4) 1_455 . ? Au3 Al2 Al1 124.10(4) . . ? Au2 Al2 Al1 55.87(4) 1_565 . ? Au2 Al2 Al1 55.87(4) . . ? Si3 Al2 Pr1 63.98(4) 1_455 . ? Au3 Al2 Pr1 63.98(4) 1_455 . ? Au3 Al2 Pr1 63.98(4) . . ? Au2 Al2 Pr1 162.66(7) 1_565 . ? Au2 Al2 Pr1 85.59(2) . . ? Al1 Al2 Pr1 141.47(3) . . ? Si3 Al2 Pr1 63.98(4) 1_455 1_565 ? Au3 Al2 Pr1 63.98(4) 1_455 1_565 ? Au3 Al2 Pr1 63.98(4) . 1_565 ? Au2 Al2 Pr1 85.59(2) 1_565 1_565 ? Au2 Al2 Pr1 162.66(7) . 1_565 ? Al1 Al2 Pr1 141.47(3) . 1_565 ? Pr1 Al2 Pr1 77.06(5) . 1_565 ? _diffrn_measured_fraction_theta_max 0.931 _diffrn_reflns_theta_full 37.17 _diffrn_measured_fraction_theta_full 0.931 _refine_diff_density_max 4.297 _refine_diff_density_min -6.302 _refine_diff_density_rms 0.648 #===END data_2sl177br _database_code_CSD 212650 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'Al8 Au3.96 Si1.04 Sm' _chemical_formula_weight 1175.39 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Sm Sm -0.1638 3.4418 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting tetragonal _symmetry_space_group_name_H-M I4/mmm 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' _cell_length_a 5.9683(5) _cell_length_b 5.9683(5) _cell_length_c 28.594(3) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 1018.55(17) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description block _exptl_crystal_colour silver _exptl_crystal_size_max 0.2 _exptl_crystal_size_mid 0.2 _exptl_crystal_size_min 0.1 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 7.665 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1974 _exptl_absorpt_coefficient_mu 63.264 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.1928 _exptl_absorpt_correction_T_max 1.0000 _exptl_absorpt_process_details SADABS _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector (Bruker AXS)' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 5084 _diffrn_reflns_av_R_equivalents 0.1001 _diffrn_reflns_av_sigmaI/netI 0.0378 _diffrn_reflns_limit_h_min -7 _diffrn_reflns_limit_h_max 7 _diffrn_reflns_limit_k_min -7 _diffrn_reflns_limit_k_max 7 _diffrn_reflns_limit_l_min -37 _diffrn_reflns_limit_l_max 38 _diffrn_reflns_theta_min 1.42 _diffrn_reflns_theta_max 28.24 _reflns_number_total 427 _reflns_number_gt 378 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART software (Bruker, 1997)' _computing_cell_refinement 'Bruker SAINT software (Bruker, 1999)' _computing_data_reduction 'Bruker SAINT software (Bruker, 1999)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0400P)^2^+2.9496P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.00215(12) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_number_reflns 427 _refine_ls_number_parameters 32 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0375 _refine_ls_R_factor_gt 0.0326 _refine_ls_wR_factor_ref 0.0777 _refine_ls_wR_factor_gt 0.0766 _refine_ls_goodness_of_fit_ref 1.128 _refine_ls_restrained_S_all 1.128 _refine_ls_shift/su_max 0.005 _refine_ls_shift/su_mean 0.001 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Sm1 Sm 0.0000 0.5000 0.2500 0.0027(4) Uani 1 8 d S . . Au1 Au 0.0000 0.0000 0.0000 0.0033(4) Uani 1 16 d S . . Au2 Au 0.0000 0.5000 0.10511(2) 0.0038(3) Uani 1 4 d S . . Au3 Au 0.0000 0.0000 0.5000 0.0055(4) Uani 1 16 d S . . Au4 Au 0.0000 0.0000 0.29235(3) 0.0032(3) Uani 0.933(5) 8 d SP . . Si4 Si 0.0000 0.0000 0.29235(3) 0.0032(3) Uani 0.07 8 d SP . . Au5 Au 0.0000 0.0000 0.20794(18) 0.007(2) Uani 0.037(6) 8 d SP . . Si5 Si 0.0000 0.0000 0.20794(18) 0.007(2) Uani 0.96 8 d SP . . Al5 Al 0.2503(3) 0.2503(3) 0.05235(10) 0.0043(10) Uani 1 2 d S . . Al6 Al 0.2502(3) 0.2502(3) 0.15671(11) 0.0052(8) Uani 1 2 d S . . 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 Sm1 0.0013(5) 0.0013(5) 0.0054(6) 0.000 0.000 0.000 Au1 0.0036(5) 0.0036(5) 0.0027(6) 0.000 0.000 0.000 Au2 0.0042(4) 0.0041(4) 0.0029(5) 0.000 0.000 0.000 Au3 0.0062(5) 0.0062(5) 0.0043(7) 0.000 0.000 0.000 Au4 0.0037(4) 0.0037(4) 0.0023(5) 0.000 0.000 0.000 Si4 0.0037(4) 0.0037(4) 0.0023(5) 0.000 0.000 0.000 Au5 0.009(2) 0.009(2) 0.003(3) 0.000 0.000 0.000 Si5 0.009(2) 0.009(2) 0.003(3) 0.000 0.000 0.000 Al5 0.0057(15) 0.0057(15) 0.001(2) -0.0005(9) -0.0005(9) -0.0008(12) Al6 0.0053(13) 0.0053(13) 0.0050(19) 0.0008(8) 0.0008(8) 0.0002(13) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; 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 Sm1 Si5 3.217(2) 25 ? Sm1 Au5 3.217(2) 25 ? Sm1 Au5 3.217(2) . ? Sm1 Si5 3.217(2) 25_455 ? Sm1 Si5 3.217(2) 1_565 ? Sm1 Au5 3.217(2) 25_455 ? Sm1 Au5 3.217(2) 1_565 ? Sm1 Au4 3.2205(4) 1_565 ? Sm1 Si4 3.2205(4) 1_565 ? Sm1 Si4 3.2205(4) 25_455 ? Sm1 Au4 3.2205(4) 25_455 ? Au1 Al5 2.589(3) . ? Au1 Al5 2.589(3) 17 ? Au1 Al5 2.589(3) 2 ? Au1 Al5 2.589(3) 4 ? Au1 Al5 2.589(3) 3 ? Au1 Al5 2.589(3) 20 ? Au1 Al5 2.589(3) 19 ? Au1 Al5 2.589(3) 18 ? Au2 Al6 2.5748(19) 4_565 ? Au2 Al6 2.5748(19) 2_565 ? Au2 Al6 2.5748(19) 3 ? Au2 Al6 2.5748(19) . ? Au2 Al5 2.5939(17) 3 ? Au2 Al5 2.5939(17) . ? Au2 Al5 2.5939(17) 2_565 ? Au2 Al5 2.5939(17) 4_565 ? Au3 Al5 2.585(3) 26_445 ? Au3 Al5 2.585(3) 10 ? Au3 Al5 2.585(3) 25 ? Au3 Al5 2.585(3) 28_545 ? Au3 Al5 2.585(3) 27_455 ? Au3 Al5 2.585(3) 12_455 ? Au3 Al5 2.585(3) 11_545 ? Au3 Al5 2.585(3) 9_445 ? Au4 Au5 2.414(5) . ? Au4 Al6 2.563(3) 25 ? Au4 Al6 2.563(3) 26_445 ? Au4 Al6 2.563(3) 28_545 ? Au4 Al6 2.563(3) 27_455 ? Au4 Sm1 3.2205(4) 25_455 ? Au4 Sm1 3.2205(4) 1_545 ? Au4 Sm1 3.2205(4) 25 ? Au5 Al6 2.570(4) 2 ? Au5 Al6 2.570(4) . ? Au5 Al6 2.570(4) 4 ? Au5 Al6 2.570(4) 3 ? Au5 Sm1 3.217(2) 25 ? Au5 Sm1 3.217(2) 1_545 ? Au5 Sm1 3.217(2) 25_455 ? Al5 Au3 2.585(3) 9_554 ? Al5 Au2 2.5939(17) 3_655 ? Al5 Al5 2.980(4) 4_565 ? Al5 Al5 2.980(4) 3_655 ? Al5 Al6 2.984(4) . ? Al5 Al5 2.988(4) 3 ? Al5 Al5 2.988(4) 4 ? Al5 Al5 2.994(6) 18 ? Al6 Si4 2.563(3) 25 ? Al6 Au4 2.563(3) 25 ? Al6 Au2 2.5748(19) 3_655 ? Al6 Al6 2.982(4) 4_565 ? Al6 Al6 2.982(4) 3_655 ? Al6 Al6 2.987(4) 4 ? Al6 Al6 2.987(4) 3 ? Al6 Sm1 3.401(3) 25 ? 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 Si5 Sm1 Au5 0.00(17) 25 25 ? Si5 Sm1 Au5 98.03(6) 25 . ? Au5 Sm1 Au5 98.03(6) 25 . ? Si5 Sm1 Si5 136.10(17) 25 25_455 ? Au5 Sm1 Si5 136.10(17) 25 25_455 ? Au5 Sm1 Si5 98.03(6) . 25_455 ? Si5 Sm1 Si5 98.03(6) 25 1_565 ? Au5 Sm1 Si5 98.03(6) 25 1_565 ? Au5 Sm1 Si5 136.10(17) . 1_565 ? Si5 Sm1 Si5 98.03(6) 25_455 1_565 ? Si5 Sm1 Au5 136.10(17) 25 25_455 ? Au5 Sm1 Au5 136.10(17) 25 25_455 ? Au5 Sm1 Au5 98.03(6) . 25_455 ? Si5 Sm1 Au5 0.00(17) 25_455 25_455 ? Si5 Sm1 Au5 98.03(6) 1_565 25_455 ? Si5 Sm1 Au5 98.03(6) 25 1_565 ? Au5 Sm1 Au5 98.03(6) 25 1_565 ? Au5 Sm1 Au5 136.10(17) . 1_565 ? Si5 Sm1 Au5 98.03(6) 25_455 1_565 ? Si5 Sm1 Au5 0.00(17) 1_565 1_565 ? Au5 Sm1 Au5 98.03(6) 25_455 1_565 ? Si5 Sm1 Au4 81.92(3) 25 1_565 ? Au5 Sm1 Au4 81.92(3) 25 1_565 ? Au5 Sm1 Au4 179.86(9) . 1_565 ? Si5 Sm1 Au4 81.92(3) 25_455 1_565 ? Si5 Sm1 Au4 44.04(9) 1_565 1_565 ? Au5 Sm1 Au4 81.92(3) 25_455 1_565 ? Au5 Sm1 Au4 44.04(9) 1_565 1_565 ? Si5 Sm1 Si4 81.92(3) 25 1_565 ? Au5 Sm1 Si4 81.92(3) 25 1_565 ? Au5 Sm1 Si4 179.86(9) . 1_565 ? Si5 Sm1 Si4 81.92(3) 25_455 1_565 ? Si5 Sm1 Si4 44.04(9) 1_565 1_565 ? Au5 Sm1 Si4 81.92(3) 25_455 1_565 ? Au5 Sm1 Si4 44.04(9) 1_565 1_565 ? Au4 Sm1 Si4 0.00(3) 1_565 1_565 ? Si5 Sm1 Si4 179.86(9) 25 25_455 ? Au5 Sm1 Si4 179.86(9) 25 25_455 ? Au5 Sm1 Si4 81.92(3) . 25_455 ? Si5 Sm1 Si4 44.04(9) 25_455 25_455 ? Si5 Sm1 Si4 81.92(3) 1_565 25_455 ? Au5 Sm1 Si4 44.04(9) 25_455 25_455 ? Au5 Sm1 Si4 81.92(3) 1_565 25_455 ? Au4 Sm1 Si4 98.129(11) 1_565 25_455 ? Si4 Sm1 Si4 98.129(11) 1_565 25_455 ? Si5 Sm1 Au4 179.86(9) 25 25_455 ? Au5 Sm1 Au4 179.86(9) 25 25_455 ? Au5 Sm1 Au4 81.92(3) . 25_455 ? Si5 Sm1 Au4 44.04(9) 25_455 25_455 ? Si5 Sm1 Au4 81.92(3) 1_565 25_455 ? Au5 Sm1 Au4 44.04(9) 25_455 25_455 ? Au5 Sm1 Au4 81.92(3) 1_565 25_455 ? Au4 Sm1 Au4 98.129(11) 1_565 25_455 ? Si4 Sm1 Au4 98.129(11) 1_565 25_455 ? Si4 Sm1 Au4 0.00(3) 25_455 25_455 ? Al5 Au1 Al5 180.00(10) . 17 ? Al5 Au1 Al5 109.37(13) . 2 ? Al5 Au1 Al5 70.63(13) 17 2 ? Al5 Au1 Al5 70.48(6) . 4 ? Al5 Au1 Al5 109.52(6) 17 4 ? Al5 Au1 Al5 70.48(6) 2 4 ? Al5 Au1 Al5 70.48(6) . 3 ? Al5 Au1 Al5 109.52(6) 17 3 ? Al5 Au1 Al5 70.48(6) 2 3 ? Al5 Au1 Al5 109.37(13) 4 3 ? Al5 Au1 Al5 109.52(6) . 20 ? Al5 Au1 Al5 70.48(6) 17 20 ? Al5 Au1 Al5 109.52(6) 2 20 ? Al5 Au1 Al5 180.00(13) 4 20 ? Al5 Au1 Al5 70.63(13) 3 20 ? Al5 Au1 Al5 109.52(6) . 19 ? Al5 Au1 Al5 70.48(6) 17 19 ? Al5 Au1 Al5 109.52(6) 2 19 ? Al5 Au1 Al5 70.63(13) 4 19 ? Al5 Au1 Al5 180.00(13) 3 19 ? Al5 Au1 Al5 109.37(13) 20 19 ? Al5 Au1 Al5 70.63(13) . 18 ? Al5 Au1 Al5 109.37(13) 17 18 ? Al5 Au1 Al5 180.00(13) 2 18 ? Al5 Au1 Al5 109.52(6) 4 18 ? Al5 Au1 Al5 109.52(6) 3 18 ? Al5 Au1 Al5 70.48(6) 20 18 ? Al5 Au1 Al5 70.48(6) 19 18 ? Al6 Au2 Al6 70.90(13) 4_565 2_565 ? Al6 Au2 Al6 110.07(12) 4_565 3 ? Al6 Au2 Al6 70.76(13) 2_565 3 ? Al6 Au2 Al6 70.76(13) 4_565 . ? Al6 Au2 Al6 110.07(12) 2_565 . ? Al6 Au2 Al6 70.90(13) 3 . ? Al6 Au2 Al5 179.40(8) 4_565 3 ? Al6 Au2 Al5 109.38(9) 2_565 3 ? Al6 Au2 Al5 70.53(7) 3 3 ? Al6 Au2 Al5 109.56(9) . 3 ? Al6 Au2 Al5 109.38(9) 4_565 . ? Al6 Au2 Al5 179.40(8) 2_565 . ? Al6 Au2 Al5 109.56(9) 3 . ? Al6 Au2 Al5 70.53(7) . . ? Al5 Au2 Al5 70.34(12) 3 . ? Al6 Au2 Al5 109.56(9) 4_565 2_565 ? Al6 Au2 Al5 70.53(7) 2_565 2_565 ? Al6 Au2 Al5 109.38(9) 3 2_565 ? Al6 Au2 Al5 179.40(8) . 2_565 ? Al5 Au2 Al5 70.12(12) 3 2_565 ? Al5 Au2 Al5 108.87(10) . 2_565 ? Al6 Au2 Al5 70.53(7) 4_565 4_565 ? Al6 Au2 Al5 109.56(9) 2_565 4_565 ? Al6 Au2 Al5 179.40(8) 3 4_565 ? Al6 Au2 Al5 109.38(9) . 4_565 ? Al5 Au2 Al5 108.87(10) 3 4_565 ? Al5 Au2 Al5 70.12(12) . 4_565 ? Al5 Au2 Al5 70.34(12) 2_565 4_565 ? Al5 Au3 Al5 180.00(10) 26_445 10 ? Al5 Au3 Al5 109.22(13) 26_445 25 ? Al5 Au3 Al5 70.78(13) 10 25 ? Al5 Au3 Al5 70.41(6) 26_445 28_545 ? Al5 Au3 Al5 109.59(6) 10 28_545 ? Al5 Au3 Al5 70.41(6) 25 28_545 ? Al5 Au3 Al5 70.41(6) 26_445 27_455 ? Al5 Au3 Al5 109.59(6) 10 27_455 ? Al5 Au3 Al5 70.41(6) 25 27_455 ? Al5 Au3 Al5 109.22(13) 28_545 27_455 ? Al5 Au3 Al5 109.59(6) 26_445 12_455 ? Al5 Au3 Al5 70.41(6) 10 12_455 ? Al5 Au3 Al5 109.59(6) 25 12_455 ? Al5 Au3 Al5 180.00(10) 28_545 12_455 ? Al5 Au3 Al5 70.78(13) 27_455 12_455 ? Al5 Au3 Al5 109.59(6) 26_445 11_545 ? Al5 Au3 Al5 70.41(6) 10 11_545 ? Al5 Au3 Al5 109.59(6) 25 11_545 ? Al5 Au3 Al5 70.78(13) 28_545 11_545 ? Al5 Au3 Al5 180.00(10) 27_455 11_545 ? Al5 Au3 Al5 109.22(13) 12_455 11_545 ? Al5 Au3 Al5 70.78(13) 26_445 9_445 ? Al5 Au3 Al5 109.22(13) 10 9_445 ? Al5 Au3 Al5 180.0 25 9_445 ? Al5 Au3 Al5 109.59(6) 28_545 9_445 ? Al5 Au3 Al5 109.59(6) 27_455 9_445 ? Al5 Au3 Al5 70.41(6) 12_455 9_445 ? Al5 Au3 Al5 70.41(6) 11_545 9_445 ? Au5 Au4 Al6 124.64(7) . 25 ? Au5 Au4 Al6 124.64(7) . 26_445 ? Al6 Au4 Al6 110.72(14) 25 26_445 ? Au5 Au4 Al6 124.64(7) . 28_545 ? Al6 Au4 Al6 71.15(7) 25 28_545 ? Al6 Au4 Al6 71.15(7) 26_445 28_545 ? Au5 Au4 Al6 124.64(7) . 27_455 ? Al6 Au4 Al6 71.15(7) 25 27_455 ? Al6 Au4 Al6 71.15(7) 26_445 27_455 ? Al6 Au4 Al6 110.72(14) 28_545 27_455 ? Au5 Au4 Sm1 67.912(15) . 25_455 ? Al6 Au4 Sm1 138.834(11) 25 25_455 ? Al6 Au4 Sm1 71.01(5) 26_445 25_455 ? Al6 Au4 Sm1 138.834(11) 28_545 25_455 ? Al6 Au4 Sm1 71.01(5) 27_455 25_455 ? Au5 Au4 Sm1 67.912(15) . 1_545 ? Al6 Au4 Sm1 138.834(11) 25 1_545 ? Al6 Au4 Sm1 71.01(5) 26_445 1_545 ? Al6 Au4 Sm1 71.01(5) 28_545 1_545 ? Al6 Au4 Sm1 138.834(11) 27_455 1_545 ? Sm1 Au4 Sm1 81.871(11) 25_455 1_545 ? Au5 Au4 Sm1 67.912(15) . . ? Al6 Au4 Sm1 71.01(5) 25 . ? Al6 Au4 Sm1 138.834(11) 26_445 . ? Al6 Au4 Sm1 138.834(11) 28_545 . ? Al6 Au4 Sm1 71.01(5) 27_455 . ? Sm1 Au4 Sm1 81.871(11) 25_455 . ? Sm1 Au4 Sm1 135.82(3) 1_545 . ? Au5 Au4 Sm1 67.912(15) . 25 ? Al6 Au4 Sm1 71.01(5) 25 25 ? Al6 Au4 Sm1 138.834(11) 26_445 25 ? Al6 Au4 Sm1 71.01(5) 28_545 25 ? Al6 Au4 Sm1 138.834(11) 27_455 25 ? Sm1 Au4 Sm1 135.82(3) 25_455 25 ? Sm1 Au4 Sm1 81.871(11) 1_545 25 ? Sm1 Au4 Sm1 81.871(11) . 25 ? Au4 Au5 Al6 124.75(12) . 2 ? Au4 Au5 Al6 124.75(12) . . ? Al6 Au5 Al6 110.5(2) 2 . ? Au4 Au5 Al6 124.75(12) . 4 ? Al6 Au5 Al6 71.04(11) 2 4 ? Al6 Au5 Al6 71.04(11) . 4 ? Au4 Au5 Al6 124.75(12) . 3 ? Al6 Au5 Al6 71.04(11) 2 3 ? Al6 Au5 Al6 71.04(11) . 3 ? Al6 Au5 Al6 110.5(2) 4 3 ? Au4 Au5 Sm1 68.05(9) . . ? Al6 Au5 Sm1 138.76(5) 2 . ? Al6 Au5 Sm1 70.98(5) . . ? Al6 Au5 Sm1 138.76(5) 4 . ? Al6 Au5 Sm1 70.98(5) 3 . ? Au4 Au5 Sm1 68.05(9) . 25 ? Al6 Au5 Sm1 138.76(5) 2 25 ? Al6 Au5 Sm1 70.98(5) . 25 ? Al6 Au5 Sm1 70.98(5) 4 25 ? Al6 Au5 Sm1 138.76(5) 3 25 ? Sm1 Au5 Sm1 81.97(6) . 25 ? Au4 Au5 Sm1 68.05(9) . 1_545 ? Al6 Au5 Sm1 70.98(5) 2 1_545 ? Al6 Au5 Sm1 138.76(5) . 1_545 ? Al6 Au5 Sm1 70.98(5) 4 1_545 ? Al6 Au5 Sm1 138.76(5) 3 1_545 ? Sm1 Au5 Sm1 136.10(17) . 1_545 ? Sm1 Au5 Sm1 81.97(6) 25 1_545 ? Au4 Au5 Sm1 68.05(9) . 25_455 ? Al6 Au5 Sm1 70.98(5) 2 25_455 ? Al6 Au5 Sm1 138.76(5) . 25_455 ? Al6 Au5 Sm1 138.76(5) 4 25_455 ? Al6 Au5 Sm1 70.98(5) 3 25_455 ? Sm1 Au5 Sm1 81.97(6) . 25_455 ? Sm1 Au5 Sm1 136.10(17) 25 25_455 ? Sm1 Au5 Sm1 81.97(6) 1_545 25_455 ? Au3 Al5 Au1 109.30(10) 9_554 . ? Au3 Al5 Au2 109.74(8) 9_554 3_655 ? Au1 Al5 Au2 109.59(8) . 3_655 ? Au3 Al5 Au2 109.74(8) 9_554 . ? Au1 Al5 Au2 109.59(8) . . ? Au2 Al5 Au2 108.87(10) 3_655 . ? Au3 Al5 Al5 54.80(3) 9_554 4_565 ? Au1 Al5 Al5 125.24(3) . 4_565 ? Au2 Al5 Al5 125.17(6) 3_655 4_565 ? Au2 Al5 Al5 54.94(6) . 4_565 ? Au3 Al5 Al5 54.80(3) 9_554 3_655 ? Au1 Al5 Al5 125.24(3) . 3_655 ? Au2 Al5 Al5 54.94(6) 3_655 3_655 ? Au2 Al5 Al5 125.17(6) . 3_655 ? Al5 Al5 Al5 90.0 4_565 3_655 ? Au3 Al5 Al6 125.41(12) 9_554 . ? Au1 Al5 Al6 125.29(12) . . ? Au2 Al5 Al6 54.44(5) 3_655 . ? Au2 Al5 Al6 54.44(5) . . ? Al5 Al5 Al6 90.02(6) 4_565 . ? Al5 Al5 Al6 90.02(6) 3_655 . ? Au3 Al5 Al5 125.20(3) 9_554 3 ? Au1 Al5 Al5 54.76(3) . 3 ? Au2 Al5 Al5 125.06(6) 3_655 3 ? Au2 Al5 Al5 54.83(6) . 3 ? Al5 Al5 Al5 90.0 4_565 3 ? Al5 Al5 Al5 180.0 3_655 3 ? Al6 Al5 Al5 89.98(6) . 3 ? Au3 Al5 Al5 125.20(3) 9_554 4 ? Au1 Al5 Al5 54.76(3) . 4 ? Au2 Al5 Al5 54.83(6) 3_655 4 ? Au2 Al5 Al5 125.06(6) . 4 ? Al5 Al5 Al5 180.00(16) 4_565 4 ? Al5 Al5 Al5 90.0 3_655 4 ? Al6 Al5 Al5 89.98(6) . 4 ? Al5 Al5 Al5 90.0 3 4 ? Au3 Al5 Al5 54.61(6) 9_554 18 ? Au1 Al5 Al5 54.69(6) . 18 ? Au2 Al5 Al5 125.56(5) 3_655 18 ? Au2 Al5 Al5 125.56(5) . 18 ? Al5 Al5 Al5 90.0 4_565 18 ? Al5 Al5 Al5 90.0 3_655 18 ? Al6 Al5 Al5 179.98(10) . 18 ? Al5 Al5 Al5 90.0 3 18 ? Al5 Al5 Al5 90.0 4 18 ? Si4 Al6 Au4 0.00(3) 25 25 ? Si4 Al6 Au5 110.61(15) 25 . ? Au4 Al6 Au5 110.61(15) 25 . ? Si4 Al6 Au2 109.04(8) 25 . ? Au4 Al6 Au2 109.04(8) 25 . ? Au5 Al6 Au2 109.03(9) . . ? Si4 Al6 Au2 109.04(8) 25 3_655 ? Au4 Al6 Au2 109.04(8) 25 3_655 ? Au5 Al6 Au2 109.03(9) . 3_655 ? Au2 Al6 Au2 110.07(12) . 3_655 ? Si4 Al6 Al6 54.42(4) 25 4_565 ? Au4 Al6 Al6 54.42(4) 25 4_565 ? Au5 Al6 Al6 125.52(6) . 4_565 ? Au2 Al6 Al6 54.62(6) . 4_565 ? Au2 Al6 Al6 125.45(6) 3_655 4_565 ? Si4 Al6 Al6 54.42(4) 25 3_655 ? Au4 Al6 Al6 54.42(4) 25 3_655 ? Au5 Al6 Al6 125.52(6) . 3_655 ? Au2 Al6 Al6 125.45(6) . 3_655 ? Au2 Al6 Al6 54.62(6) 3_655 3_655 ? Al6 Al6 Al6 90.0 4_565 3_655 ? Si4 Al6 Al5 124.62(12) 25 . ? Au4 Al6 Al5 124.62(12) 25 . ? Au5 Al6 Al5 124.77(15) . . ? Au2 Al6 Al5 55.04(6) . . ? Au2 Al6 Al5 55.04(6) 3_655 . ? Al6 Al6 Al5 89.98(6) 4_565 . ? Al6 Al6 Al5 89.98(6) 3_655 . ? Si4 Al6 Al6 125.58(4) 25 4 ? Au4 Al6 Al6 125.58(4) 25 4 ? Au5 Al6 Al6 54.48(6) . 4 ? Au2 Al6 Al6 125.38(6) . 4 ? Au2 Al6 Al6 54.55(6) 3_655 4 ? Al6 Al6 Al6 180.00(16) 4_565 4 ? Al6 Al6 Al6 90.0 3_655 4 ? Al5 Al6 Al6 90.02(6) . 4 ? Si4 Al6 Al6 125.58(4) 25 3 ? Au4 Al6 Al6 125.58(4) 25 3 ? Au5 Al6 Al6 54.48(6) . 3 ? Au2 Al6 Al6 54.55(6) . 3 ? Au2 Al6 Al6 125.38(6) 3_655 3 ? Al6 Al6 Al6 90.0 4_565 3 ? Al6 Al6 Al6 180.00(16) 3_655 3 ? Al5 Al6 Al6 90.02(6) . 3 ? Al6 Al6 Al6 90.0 4 3 ? Si4 Al6 Sm1 63.55(6) 25 25 ? Au4 Al6 Sm1 63.55(6) 25 25 ? Au5 Al6 Sm1 63.42(9) . 25 ? Au2 Al6 Sm1 163.31(9) . 25 ? Au2 Al6 Sm1 86.62(3) 3_655 25 ? Al6 Al6 Sm1 116.04(4) 4_565 25 ? Al6 Al6 Sm1 64.00(4) 3_655 25 ? Al5 Al6 Sm1 141.66(3) . 25 ? Al6 Al6 Sm1 63.96(4) 4 25 ? Al6 Al6 Sm1 116.00(4) 3 25 ? _diffrn_measured_fraction_theta_max 0.995 _diffrn_reflns_theta_full 28.24 _diffrn_measured_fraction_theta_full 0.995 _refine_diff_density_max 3.033 _refine_diff_density_min -2.671 _refine_diff_density_rms 0.593 #===END data_2sl271p _database_code_CSD 212651 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'Al8 Au3.97 Gd Si1.03' _chemical_formula_weight 1183.98 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting tetragonal _symmetry_space_group_name_H-M I4/mmm 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' _cell_length_a 5.9788(7) _cell_length_b 5.9788(7) _cell_length_c 28.627(5) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 1023.3(2) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description plate _exptl_crystal_colour silver _exptl_crystal_size_max 0.32 _exptl_crystal_size_mid 0.25 _exptl_crystal_size_min 0.08 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 7.685 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1984 _exptl_absorpt_coefficient_mu 63.854 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.1606 _exptl_absorpt_correction_T_max 1.0000 _exptl_absorpt_process_details SADABS _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector (Bruker AXS)' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 5164 _diffrn_reflns_av_R_equivalents 0.1053 _diffrn_reflns_av_sigmaI/netI 0.0396 _diffrn_reflns_limit_h_min -7 _diffrn_reflns_limit_h_max 7 _diffrn_reflns_limit_k_min -7 _diffrn_reflns_limit_k_max 7 _diffrn_reflns_limit_l_min -37 _diffrn_reflns_limit_l_max 37 _diffrn_reflns_theta_min 1.42 _diffrn_reflns_theta_max 27.93 _reflns_number_total 421 _reflns_number_gt 376 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART software (Bruker, 1997)' _computing_cell_refinement 'Bruker SAINT software (Bruker, 1999)' _computing_data_reduction 'Bruker SAINT software (Bruker, 1999)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0636P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.00241(18) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_number_reflns 421 _refine_ls_number_parameters 31 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0460 _refine_ls_R_factor_gt 0.0407 _refine_ls_wR_factor_ref 0.0994 _refine_ls_wR_factor_gt 0.0969 _refine_ls_goodness_of_fit_ref 1.108 _refine_ls_restrained_S_all 1.108 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Gd1 Gd 0.0000 0.5000 0.2500 0.0047(5) Uani 1 8 d S . . Au1 Au 0.0000 0.0000 0.0000 0.0021(5) Uiso 1 16 d S . . Au2 Au 0.0000 0.5000 0.10505(2) 0.0031(4) Uani 1 4 d S . . Au3 Au 0.0000 0.0000 0.5000 0.0058(5) Uani 1 16 d S . . Au4 Au 0.0000 0.0000 0.29245(4) 0.0031(4) Uani 0.933(6) 8 d SP . . Si4 Si 0.0000 0.0000 0.29245(4) 0.0031(4) Uani 0.07 8 d SP . . Au5 Au 0.0000 0.0000 0.2076(2) 0.008(2) Uani 0.042(7) 8 d SP . . Si5 Si 0.0000 0.0000 0.2076(2) 0.008(2) Uani 0.96 8 d SP . . Al5 Al 0.2493(4) 0.2493(4) 0.05237(12) 0.0035(13) Uani 1 2 d S . . Al6 Al 0.2497(4) 0.2497(4) 0.15675(15) 0.0054(11) Uani 1 2 d S . . 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 Gd1 0.0029(6) 0.0029(6) 0.0083(8) 0.000 0.000 0.000 Au2 0.0035(5) 0.0034(5) 0.0023(6) 0.000 0.000 0.000 Au3 0.0061(6) 0.0061(6) 0.0053(8) 0.000 0.000 0.000 Au4 0.0043(5) 0.0043(5) 0.0007(6) 0.000 0.000 0.000 Si4 0.0043(5) 0.0043(5) 0.0007(6) 0.000 0.000 0.000 Au5 0.010(3) 0.010(3) 0.005(4) 0.000 0.000 0.000 Si5 0.010(3) 0.010(3) 0.005(4) 0.000 0.000 0.000 Al5 0.0029(19) 0.0029(19) 0.005(3) 0.0009(10) 0.0009(10) 0.0003(13) Al6 0.0053(16) 0.0053(16) 0.006(2) 0.0001(9) 0.0001(9) -0.0001(15) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; 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 Gd1 Si5 3.226(2) 25 ? Gd1 Au5 3.226(2) 25 ? Gd1 Au5 3.226(2) . ? Gd1 Si5 3.226(2) 25_455 ? Gd1 Si5 3.226(2) 1_565 ? Gd1 Au5 3.226(2) 25_455 ? Gd1 Au5 3.226(2) 1_565 ? Gd1 Au4 3.2270(5) 1_565 ? Gd1 Si4 3.2270(5) 1_565 ? Gd1 Si4 3.2270(5) 25_455 ? Gd1 Au4 3.2270(5) 25_455 ? Au1 Al5 2.587(3) . ? Au1 Al5 2.587(3) 17 ? Au1 Al5 2.587(3) 20 ? Au1 Al5 2.587(3) 2 ? Au1 Al5 2.587(3) 18 ? Au1 Al5 2.587(3) 3 ? Au1 Al5 2.587(3) 19 ? Au1 Al5 2.587(3) 4 ? Au2 Al6 2.580(2) 4_565 ? Au2 Al6 2.580(2) . ? Au2 Al6 2.580(2) 2_565 ? Au2 Al6 2.580(2) 3 ? Au2 Al5 2.597(2) 3 ? Au2 Al5 2.597(2) 4_565 ? Au2 Al5 2.597(2) 2_565 ? Au2 Al5 2.597(2) . ? Au3 Al5 2.596(3) 26_445 ? Au3 Al5 2.596(3) 10 ? Au3 Al5 2.596(3) 28_545 ? Au3 Al5 2.596(3) 25 ? Au3 Al5 2.596(3) 9_445 ? Au3 Al5 2.596(3) 11_545 ? Au3 Al5 2.596(3) 27_455 ? Au3 Al5 2.596(3) 12_455 ? Au4 Au5 2.429(6) . ? Au4 Al6 2.568(4) 25 ? Au4 Al6 2.568(4) 26_445 ? Au4 Al6 2.568(4) 28_545 ? Au4 Al6 2.568(4) 27_455 ? Au4 Gd1 3.2270(5) 25_455 ? Au4 Gd1 3.2270(5) 1_545 ? Au4 Gd1 3.2270(5) 25 ? Au5 Al6 2.565(5) 2 ? Au5 Al6 2.565(5) 4 ? Au5 Al6 2.565(5) 3 ? Au5 Al6 2.565(5) . ? Au5 Gd1 3.226(2) 25 ? Au5 Gd1 3.226(2) 25_455 ? Au5 Gd1 3.226(2) 1_545 ? Al5 Au3 2.596(3) 9_554 ? Al5 Au2 2.597(2) 3_655 ? Al5 Al5 2.981(4) 4 ? Al5 Al5 2.981(4) 3 ? Al5 Al6 2.988(5) . ? Al5 Al5 2.997(4) 4_565 ? Al5 Al5 2.997(4) 3_655 ? Al5 Al5 2.999(7) 18 ? Al6 Si4 2.568(4) 25 ? Al6 Au4 2.568(4) 25 ? Al6 Au2 2.580(2) 3_655 ? Al6 Al6 2.986(5) 4 ? Al6 Al6 2.986(5) 3 ? Al6 Al6 2.993(5) 4_565 ? Al6 Al6 2.993(5) 3_655 ? 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 Si5 Gd1 Au5 0.0(2) 25 25 ? Si5 Gd1 Au5 98.14(7) 25 . ? Au5 Gd1 Au5 98.14(7) 25 . ? Si5 Gd1 Si5 135.8(2) 25 25_455 ? Au5 Gd1 Si5 135.8(2) 25 25_455 ? Au5 Gd1 Si5 98.14(7) . 25_455 ? Si5 Gd1 Si5 98.14(7) 25 1_565 ? Au5 Gd1 Si5 98.14(7) 25 1_565 ? Au5 Gd1 Si5 135.8(2) . 1_565 ? Si5 Gd1 Si5 98.14(7) 25_455 1_565 ? Si5 Gd1 Au5 135.8(2) 25 25_455 ? Au5 Gd1 Au5 135.8(2) 25 25_455 ? Au5 Gd1 Au5 98.14(7) . 25_455 ? Si5 Gd1 Au5 0.0(2) 25_455 25_455 ? Si5 Gd1 Au5 98.14(7) 1_565 25_455 ? Si5 Gd1 Au5 98.14(7) 25 1_565 ? Au5 Gd1 Au5 98.14(7) 25 1_565 ? Au5 Gd1 Au5 135.8(2) . 1_565 ? Si5 Gd1 Au5 98.14(7) 25_455 1_565 ? Si5 Gd1 Au5 0.0(2) 1_565 1_565 ? Au5 Gd1 Au5 98.14(7) 25_455 1_565 ? Si5 Gd1 Au4 81.85(4) 25 1_565 ? Au5 Gd1 Au4 81.85(4) 25 1_565 ? Au5 Gd1 Au4 179.98(10) . 1_565 ? Si5 Gd1 Au4 81.85(4) 25_455 1_565 ? Si5 Gd1 Au4 44.22(11) 1_565 1_565 ? Au5 Gd1 Au4 81.85(4) 25_455 1_565 ? Au5 Gd1 Au4 44.22(11) 1_565 1_565 ? Si5 Gd1 Si4 81.85(4) 25 1_565 ? Au5 Gd1 Si4 81.85(4) 25 1_565 ? Au5 Gd1 Si4 179.98(10) . 1_565 ? Si5 Gd1 Si4 81.85(4) 25_455 1_565 ? Si5 Gd1 Si4 44.22(11) 1_565 1_565 ? Au5 Gd1 Si4 81.85(4) 25_455 1_565 ? Au5 Gd1 Si4 44.22(11) 1_565 1_565 ? Au4 Gd1 Si4 0.00(3) 1_565 1_565 ? Si5 Gd1 Si4 179.98(10) 25 25_455 ? Au5 Gd1 Si4 179.98(10) 25 25_455 ? Au5 Gd1 Si4 81.85(4) . 25_455 ? Si5 Gd1 Si4 44.22(11) 25_455 25_455 ? Si5 Gd1 Si4 81.85(4) 1_565 25_455 ? Au5 Gd1 Si4 44.22(11) 25_455 25_455 ? Au5 Gd1 Si4 81.85(4) 1_565 25_455 ? Au4 Gd1 Si4 98.154(12) 1_565 25_455 ? Si4 Gd1 Si4 98.154(12) 1_565 25_455 ? Si5 Gd1 Au4 179.98(10) 25 25_455 ? Au5 Gd1 Au4 179.98(10) 25 25_455 ? Au5 Gd1 Au4 81.85(4) . 25_455 ? Si5 Gd1 Au4 44.22(11) 25_455 25_455 ? Si5 Gd1 Au4 81.85(4) 1_565 25_455 ? Au5 Gd1 Au4 44.22(11) 25_455 25_455 ? Au5 Gd1 Au4 81.85(4) 1_565 25_455 ? Au4 Gd1 Au4 98.154(12) 1_565 25_455 ? Si4 Gd1 Au4 98.154(12) 1_565 25_455 ? Si4 Gd1 Au4 0.00(3) 25_455 25_455 ? Al5 Au1 Al5 180.00(15) . 17 ? Al5 Au1 Al5 109.63(8) . 20 ? Al5 Au1 Al5 70.37(8) 17 20 ? Al5 Au1 Al5 109.16(15) . 2 ? Al5 Au1 Al5 70.84(15) 17 2 ? Al5 Au1 Al5 109.63(8) 20 2 ? Al5 Au1 Al5 70.84(15) . 18 ? Al5 Au1 Al5 109.16(15) 17 18 ? Al5 Au1 Al5 70.37(8) 20 18 ? Al5 Au1 Al5 180.00(15) 2 18 ? Al5 Au1 Al5 70.37(8) . 3 ? Al5 Au1 Al5 109.63(8) 17 3 ? Al5 Au1 Al5 70.84(15) 20 3 ? Al5 Au1 Al5 70.37(8) 2 3 ? Al5 Au1 Al5 109.63(8) 18 3 ? Al5 Au1 Al5 109.63(8) . 19 ? Al5 Au1 Al5 70.37(8) 17 19 ? Al5 Au1 Al5 109.16(15) 20 19 ? Al5 Au1 Al5 109.63(8) 2 19 ? Al5 Au1 Al5 70.37(8) 18 19 ? Al5 Au1 Al5 180.00(15) 3 19 ? Al5 Au1 Al5 70.37(8) . 4 ? Al5 Au1 Al5 109.63(8) 17 4 ? Al5 Au1 Al5 180.00(15) 20 4 ? Al5 Au1 Al5 70.37(8) 2 4 ? Al5 Au1 Al5 109.63(8) 18 4 ? Al5 Au1 Al5 109.16(15) 3 4 ? Al5 Au1 Al5 70.84(15) 19 4 ? Al6 Au2 Al6 70.88(15) 4_565 . ? Al6 Au2 Al6 70.70(15) 4_565 2_565 ? Al6 Au2 Al6 110.00(15) . 2_565 ? Al6 Au2 Al6 110.00(15) 4_565 3 ? Al6 Au2 Al6 70.70(15) . 3 ? Al6 Au2 Al6 70.88(15) 2_565 3 ? Al6 Au2 Al5 179.49(11) 4_565 3 ? Al6 Au2 Al5 109.30(10) . 3 ? Al6 Au2 Al5 109.61(10) 2_565 3 ? Al6 Au2 Al5 70.50(9) 3 3 ? Al6 Au2 Al5 70.50(9) 4_565 4_565 ? Al6 Au2 Al5 109.61(10) . 4_565 ? Al6 Au2 Al5 109.30(10) 2_565 4_565 ? Al6 Au2 Al5 179.49(11) 3 4_565 ? Al5 Au2 Al5 108.99(13) 3 4_565 ? Al6 Au2 Al5 109.30(10) 4_565 2_565 ? Al6 Au2 Al5 179.49(11) . 2_565 ? Al6 Au2 Al5 70.50(9) 2_565 2_565 ? Al6 Au2 Al5 109.61(10) 3 2_565 ? Al5 Au2 Al5 70.51(14) 3 2_565 ? Al5 Au2 Al5 70.07(14) 4_565 2_565 ? Al6 Au2 Al5 109.61(10) 4_565 . ? Al6 Au2 Al5 70.50(9) . . ? Al6 Au2 Al5 179.49(11) 2_565 . ? Al6 Au2 Al5 109.30(10) 3 . ? Al5 Au2 Al5 70.07(14) 3 . ? Al5 Au2 Al5 70.51(14) 4_565 . ? Al5 Au2 Al5 108.99(13) 2_565 . ? Al5 Au3 Al5 180.00(13) 26_445 10 ? Al5 Au3 Al5 70.52(8) 26_445 28_545 ? Al5 Au3 Al5 109.48(8) 10 28_545 ? Al5 Au3 Al5 109.45(15) 26_445 25 ? Al5 Au3 Al5 70.55(15) 10 25 ? Al5 Au3 Al5 70.52(8) 28_545 25 ? Al5 Au3 Al5 70.55(15) 26_445 9_445 ? Al5 Au3 Al5 109.45(15) 10 9_445 ? Al5 Au3 Al5 109.48(8) 28_545 9_445 ? Al5 Au3 Al5 180.0 25 9_445 ? Al5 Au3 Al5 109.48(8) 26_445 11_545 ? Al5 Au3 Al5 70.52(8) 10 11_545 ? Al5 Au3 Al5 70.55(15) 28_545 11_545 ? Al5 Au3 Al5 109.48(8) 25 11_545 ? Al5 Au3 Al5 70.52(8) 9_445 11_545 ? Al5 Au3 Al5 70.52(8) 26_445 27_455 ? Al5 Au3 Al5 109.48(8) 10 27_455 ? Al5 Au3 Al5 109.45(15) 28_545 27_455 ? Al5 Au3 Al5 70.52(8) 25 27_455 ? Al5 Au3 Al5 109.48(8) 9_445 27_455 ? Al5 Au3 Al5 180.00(13) 11_545 27_455 ? Al5 Au3 Al5 109.48(8) 26_445 12_455 ? Al5 Au3 Al5 70.52(8) 10 12_455 ? Al5 Au3 Al5 180.00(13) 28_545 12_455 ? Al5 Au3 Al5 109.48(8) 25 12_455 ? Al5 Au3 Al5 70.52(8) 9_445 12_455 ? Al5 Au3 Al5 109.45(15) 11_545 12_455 ? Al5 Au3 Al5 70.55(15) 27_455 12_455 ? Au5 Au4 Al6 124.50(9) . 25 ? Au5 Au4 Al6 124.50(9) . 26_445 ? Al6 Au4 Al6 111.01(18) 25 26_445 ? Au5 Au4 Al6 124.50(9) . 28_545 ? Al6 Au4 Al6 71.29(9) 25 28_545 ? Al6 Au4 Al6 71.29(9) 26_445 28_545 ? Au5 Au4 Al6 124.50(9) . 27_455 ? Al6 Au4 Al6 71.29(9) 25 27_455 ? Al6 Au4 Al6 71.29(9) 26_445 27_455 ? Al6 Au4 Al6 111.01(17) 28_545 27_455 ? Au5 Au4 Gd1 67.876(18) . 25_455 ? Al6 Au4 Gd1 138.864(12) 25 25_455 ? Al6 Au4 Gd1 70.94(6) 26_445 25_455 ? Al6 Au4 Gd1 138.864(12) 28_545 25_455 ? Al6 Au4 Gd1 70.94(6) 27_455 25_455 ? Au5 Au4 Gd1 67.876(18) . 1_545 ? Al6 Au4 Gd1 138.864(12) 25 1_545 ? Al6 Au4 Gd1 70.94(6) 26_445 1_545 ? Al6 Au4 Gd1 70.94(6) 28_545 1_545 ? Al6 Au4 Gd1 138.864(12) 27_455 1_545 ? Gd1 Au4 Gd1 81.846(12) 25_455 1_545 ? Au5 Au4 Gd1 67.876(18) . . ? Al6 Au4 Gd1 70.94(6) 25 . ? Al6 Au4 Gd1 138.864(12) 26_445 . ? Al6 Au4 Gd1 138.864(12) 28_545 . ? Al6 Au4 Gd1 70.94(6) 27_455 . ? Gd1 Au4 Gd1 81.846(12) 25_455 . ? Gd1 Au4 Gd1 135.75(4) 1_545 . ? Au5 Au4 Gd1 67.876(18) . 25 ? Al6 Au4 Gd1 70.94(6) 25 25 ? Al6 Au4 Gd1 138.864(12) 26_445 25 ? Al6 Au4 Gd1 70.94(6) 28_545 25 ? Al6 Au4 Gd1 138.864(12) 27_455 25 ? Gd1 Au4 Gd1 135.75(4) 25_455 25 ? Gd1 Au4 Gd1 81.846(12) 1_545 25 ? Gd1 Au4 Gd1 81.846(12) . 25 ? Au4 Au5 Al6 124.58(14) . 2 ? Au4 Au5 Al6 124.58(14) . 4 ? Al6 Au5 Al6 71.21(13) 2 4 ? Au4 Au5 Al6 124.58(14) . 3 ? Al6 Au5 Al6 71.21(13) 2 3 ? Al6 Au5 Al6 110.8(3) 4 3 ? Au4 Au5 Al6 124.58(14) . . ? Al6 Au5 Al6 110.8(3) 2 . ? Al6 Au5 Al6 71.21(13) 4 . ? Al6 Au5 Al6 71.21(13) 3 . ? Au4 Au5 Gd1 67.90(10) . . ? Al6 Au5 Gd1 138.85(6) 2 . ? Al6 Au5 Gd1 138.85(6) 4 . ? Al6 Au5 Gd1 70.98(6) 3 . ? Al6 Au5 Gd1 70.98(6) . . ? Au4 Au5 Gd1 67.90(10) . 25 ? Al6 Au5 Gd1 138.85(6) 2 25 ? Al6 Au5 Gd1 70.98(6) 4 25 ? Al6 Au5 Gd1 138.85(6) 3 25 ? Al6 Au5 Gd1 70.98(6) . 25 ? Gd1 Au5 Gd1 81.86(7) . 25 ? Au4 Au5 Gd1 67.90(10) . 25_455 ? Al6 Au5 Gd1 70.98(6) 2 25_455 ? Al6 Au5 Gd1 138.85(6) 4 25_455 ? Al6 Au5 Gd1 70.98(6) 3 25_455 ? Al6 Au5 Gd1 138.85(6) . 25_455 ? Gd1 Au5 Gd1 81.86(7) . 25_455 ? Gd1 Au5 Gd1 135.8(2) 25 25_455 ? Au4 Au5 Gd1 67.90(10) . 1_545 ? Al6 Au5 Gd1 70.98(6) 2 1_545 ? Al6 Au5 Gd1 70.98(6) 4 1_545 ? Al6 Au5 Gd1 138.85(6) 3 1_545 ? Al6 Au5 Gd1 138.85(6) . 1_545 ? Gd1 Au5 Gd1 135.8(2) . 1_545 ? Gd1 Au5 Gd1 81.86(7) 25 1_545 ? Gd1 Au5 Gd1 81.86(7) 25_455 1_545 ? Au1 Al5 Au3 109.31(13) . 9_554 ? Au1 Al5 Au2 109.78(8) . 3_655 ? Au3 Al5 Au2 109.49(8) 9_554 3_655 ? Au1 Al5 Au2 109.78(8) . . ? Au3 Al5 Au2 109.49(8) 9_554 . ? Au2 Al5 Au2 108.99(13) 3_655 . ? Au1 Al5 Al5 54.81(4) . 4 ? Au3 Al5 Al5 125.26(4) 9_554 4 ? Au2 Al5 Al5 54.96(7) 3_655 4 ? Au2 Al5 Al5 125.25(7) . 4 ? Au1 Al5 Al5 54.81(4) . 3 ? Au3 Al5 Al5 125.26(4) 9_554 3 ? Au2 Al5 Al5 125.25(7) 3_655 3 ? Au2 Al5 Al5 54.96(7) . 3 ? Al5 Al5 Al5 90.0 4 3 ? Au1 Al5 Al6 125.48(14) . . ? Au3 Al5 Al6 125.21(14) 9_554 . ? Au2 Al5 Al6 54.50(6) 3_655 . ? Au2 Al5 Al6 54.50(6) . . ? Al5 Al5 Al6 90.04(6) 4 . ? Al5 Al5 Al6 90.04(6) 3 . ? Au1 Al5 Al5 125.19(4) . 4_565 ? Au3 Al5 Al5 54.74(4) 9_554 4_565 ? Au2 Al5 Al5 125.04(7) 3_655 4_565 ? Au2 Al5 Al5 54.75(7) . 4_565 ? Al5 Al5 Al5 180.0 4 4_565 ? Al5 Al5 Al5 90.0 3 4_565 ? Al6 Al5 Al5 89.96(6) . 4_565 ? Au1 Al5 Al5 125.19(4) . 3_655 ? Au3 Al5 Al5 54.74(4) 9_554 3_655 ? Au2 Al5 Al5 54.75(7) 3_655 3_655 ? Au2 Al5 Al5 125.04(7) . 3_655 ? Al5 Al5 Al5 90.0 4 3_655 ? Al5 Al5 Al5 180.00(17) 3 3_655 ? Al6 Al5 Al5 89.96(6) . 3_655 ? Al5 Al5 Al5 90.0 4_565 3_655 ? Au1 Al5 Al5 54.58(8) . 18 ? Au3 Al5 Al5 54.73(8) 9_554 18 ? Au2 Al5 Al5 125.50(6) 3_655 18 ? Au2 Al5 Al5 125.50(6) . 18 ? Al5 Al5 Al5 90.0 4 18 ? Al5 Al5 Al5 90.0 3 18 ? Al6 Al5 Al5 179.94(11) . 18 ? Al5 Al5 Al5 90.0 4_565 18 ? Al5 Al5 Al5 90.0 3_655 18 ? Au5 Al6 Si4 110.92(18) . 25 ? Au5 Al6 Au4 110.92(18) . 25 ? Si4 Al6 Au4 0.00(4) 25 25 ? Au5 Al6 Au2 109.05(10) . . ? Si4 Al6 Au2 108.91(8) 25 . ? Au4 Al6 Au2 108.91(8) 25 . ? Au5 Al6 Au2 109.05(10) . 3_655 ? Si4 Al6 Au2 108.91(8) 25 3_655 ? Au4 Al6 Au2 108.91(8) 25 3_655 ? Au2 Al6 Au2 110.00(15) . 3_655 ? Au5 Al6 Al6 54.40(7) . 4 ? Si4 Al6 Al6 125.65(4) 25 4 ? Au4 Al6 Al6 125.65(4) 25 4 ? Au2 Al6 Al6 125.44(7) . 4 ? Au2 Al6 Al6 54.65(7) 3_655 4 ? Au5 Al6 Al6 54.40(7) . 3 ? Si4 Al6 Al6 125.65(4) 25 3 ? Au4 Al6 Al6 125.65(4) 25 3 ? Au2 Al6 Al6 54.65(7) . 3 ? Au2 Al6 Al6 125.44(7) 3_655 3 ? Al6 Al6 Al6 90.0 4 3 ? Au5 Al6 Al5 124.52(18) . . ? Si4 Al6 Al5 124.56(15) 25 . ? Au4 Al6 Al5 124.56(15) 25 . ? Au2 Al6 Al5 55.00(8) . . ? Au2 Al6 Al5 55.00(8) 3_655 . ? Al6 Al6 Al5 89.96(6) 4 . ? Al6 Al6 Al5 89.96(6) 3 . ? Au5 Al6 Al6 125.60(7) . 4_565 ? Si4 Al6 Al6 54.35(4) 25 4_565 ? Au4 Al6 Al6 54.35(4) 25 4_565 ? Au2 Al6 Al6 54.56(7) . 4_565 ? Au2 Al6 Al6 125.35(7) 3_655 4_565 ? Al6 Al6 Al6 180.00(18) 4 4_565 ? Al6 Al6 Al6 90.0 3 4_565 ? Al5 Al6 Al6 90.04(6) . 4_565 ? Au5 Al6 Al6 125.60(7) . 3_655 ? Si4 Al6 Al6 54.35(4) 25 3_655 ? Au4 Al6 Al6 54.35(4) 25 3_655 ? Au2 Al6 Al6 125.35(7) . 3_655 ? Au2 Al6 Al6 54.56(7) 3_655 3_655 ? Al6 Al6 Al6 90.0 4 3_655 ? Al6 Al6 Al6 180.00(18) 3 3_655 ? Al5 Al6 Al6 90.04(6) . 3_655 ? Al6 Al6 Al6 90.0 4_565 3_655 ? Au5 Al6 Gd1 63.61(10) . . ? Si4 Al6 Gd1 63.60(8) 25 . ? Au4 Al6 Gd1 63.60(8) 25 . ? Au2 Al6 Gd1 86.63(4) . . ? Au2 Al6 Gd1 163.37(12) 3_655 . ? Al6 Al6 Gd1 116.07(5) 4 . ? Al6 Al6 Gd1 63.99(5) 3 . ? Al5 Al6 Gd1 141.63(4) . . ? Al6 Al6 Gd1 63.93(5) 4_565 . ? Al6 Al6 Gd1 116.01(5) 3_655 . ? _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 27.93 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 6.611 _refine_diff_density_min -2.850 _refine_diff_density_rms 1.020 #===END #===END data_3sl153br _database_code_CSD 212652 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'Al8 Au3.68 Eu Si1.32' _chemical_formula_weight 1129.72 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Eu Eu -0.1578 3.6682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting tetragonal _symmetry_space_group_name_H-M P4/mmm 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, -y, -z' 'x, y, -z' 'y, -x, -z' '-y, x, -z' 'x, -y, z' '-x, y, z' '-y, -x, z' 'y, x, z' _cell_length_a 4.2689(3) _cell_length_b 4.2689(3) _cell_length_c 14.3541(15) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 261.58(4) _cell_formula_units_Z 1 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description block _exptl_crystal_colour silver _exptl_crystal_size_max 0.2 _exptl_crystal_size_mid 0.2 _exptl_crystal_size_min 0.1 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 7.172 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 476 _exptl_absorpt_coefficient_mu 58.093 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.4658 _exptl_absorpt_correction_T_max 1.0000 _exptl_absorpt_process_details SADABS _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector (Bruker AXS)' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 4271 _diffrn_reflns_av_R_equivalents 0.0867 _diffrn_reflns_av_sigmaI/netI 0.0436 _diffrn_reflns_limit_h_min -7 _diffrn_reflns_limit_h_max 7 _diffrn_reflns_limit_k_min -7 _diffrn_reflns_limit_k_max 7 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_theta_min 11.56 _diffrn_reflns_theta_max 37.88 _reflns_number_total 469 _reflns_number_gt 387 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART software (Bruker, 1997)' _computing_cell_refinement 'Bruker SAINT software (Bruker, 1999)' _computing_data_reduction 'Bruker SAINT software (Bruker, 1999)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0349P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.0158(12) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_number_reflns 469 _refine_ls_number_parameters 21 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0451 _refine_ls_R_factor_gt 0.0317 _refine_ls_wR_factor_ref 0.0659 _refine_ls_wR_factor_gt 0.0624 _refine_ls_goodness_of_fit_ref 0.998 _refine_ls_restrained_S_all 0.998 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Au1 Au 0.5000 0.5000 0.5000 0.00244(14) Uani 1 16 d S . . Au2 Au 0.0000 0.0000 0.29262(3) 0.00303(13) Uani 1 8 d S . . Au3 Au 0.5000 0.5000 0.08800(8) 0.0040(4) Uani 0.340(4) 8 d SP . . Si3 Si 0.5000 0.5000 0.08800(8) 0.0040(4) Uani 0.66 8 d SP . . Eu1 Eu 0.0000 0.0000 0.0000 0.0042(2) Uani 1 16 d S . . Al1 Al 0.0000 0.5000 0.39658(18) 0.0043(5) Uani 1 4 d S . . Al2 Al 0.0000 0.5000 0.19081(19) 0.0054(5) Uani 1 4 d S . . 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 Au1 0.00222(17) 0.00222(17) 0.0029(3) 0.000 0.000 0.000 Au2 0.00250(15) 0.00250(15) 0.0041(2) 0.000 0.000 0.000 Au3 0.0037(4) 0.0037(4) 0.0047(6) 0.000 0.000 0.000 Si3 0.0037(4) 0.0037(4) 0.0047(6) 0.000 0.000 0.000 Eu1 0.0029(2) 0.0029(2) 0.0067(4) 0.000 0.000 0.000 Al1 0.0039(11) 0.0031(11) 0.0059(11) 0.000 0.000 0.000 Al2 0.0070(11) 0.0038(11) 0.0055(11) 0.000 0.000 0.000 _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; 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 Au1 Al1 2.5999(15) . ? Au1 Al1 2.5999(15) 11_566 ? Au1 Al1 2.5999(15) 3_655 ? Au1 Al1 2.5999(15) 9_666 ? Au1 Al1 2.5999(15) 1_655 ? Au1 Al1 2.5999(15) 9_566 ? Au1 Al1 2.5999(15) 3_665 ? Au1 Al1 2.5999(15) 11_556 ? Au2 Al2 2.5868(15) 3 ? Au2 Al2 2.5868(15) 1_545 ? Au2 Al2 2.5868(15) 3_655 ? Au2 Al2 2.5868(15) . ? Au2 Al1 2.6044(15) 3_655 ? Au2 Al1 2.6044(15) . ? Au2 Al1 2.6044(15) 1_545 ? Au2 Al1 2.6044(15) 3 ? Au3 Si3 2.526(2) 9_665 ? Au3 Au3 2.526(2) 9_665 ? Au3 Al2 2.5950(16) 3_665 ? Au3 Al2 2.5950(16) 1_655 ? Au3 Al2 2.5950(16) . ? Au3 Al2 2.5950(16) 3_655 ? Au3 Eu1 3.2722(5) . ? Au3 Eu1 3.2722(5) 1_665 ? Au3 Eu1 3.2722(5) 1_655 ? Au3 Eu1 3.2722(5) 1_565 ? Eu1 Si3 3.2722(5) 9 ? Eu1 Au3 3.2722(5) 9 ? Eu1 Si3 3.2722(5) 9_665 ? Eu1 Au3 3.2722(5) 9_665 ? Eu1 Si3 3.2722(5) 1_445 ? Eu1 Au3 3.2722(5) 1_445 ? Eu1 Si3 3.2722(5) 9_565 ? Eu1 Au3 3.2722(5) 9_565 ? Eu1 Si3 3.2722(5) 9_655 ? Eu1 Au3 3.2722(5) 9_655 ? Al1 Au1 2.5999(15) 1_455 ? Al1 Au2 2.6044(15) 1_565 ? Al1 Al2 2.954(4) . ? Al1 Al1 2.969(5) 9_566 ? Al2 Au2 2.5868(15) 1_565 ? Al2 Si3 2.5950(16) 1_455 ? Al2 Au3 2.5950(16) 1_455 ? Al2 Eu1 3.472(2) 1_565 ? 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 Al1 Au1 Al1 109.03(5) . 11_566 ? Al1 Au1 Al1 70.97(5) . 3_655 ? Al1 Au1 Al1 180.0 11_566 3_655 ? Al1 Au1 Al1 180.0 . 9_666 ? Al1 Au1 Al1 70.97(5) 11_566 9_666 ? Al1 Au1 Al1 109.03(5) 3_655 9_666 ? Al1 Au1 Al1 110.37(9) . 1_655 ? Al1 Au1 Al1 109.03(5) 11_566 1_655 ? Al1 Au1 Al1 70.97(5) 3_655 1_655 ? Al1 Au1 Al1 69.63(9) 9_666 1_655 ? Al1 Au1 Al1 69.63(9) . 9_566 ? Al1 Au1 Al1 70.97(5) 11_566 9_566 ? Al1 Au1 Al1 109.03(5) 3_655 9_566 ? Al1 Au1 Al1 110.37(9) 9_666 9_566 ? Al1 Au1 Al1 180.0 1_655 9_566 ? Al1 Au1 Al1 70.97(5) . 3_665 ? Al1 Au1 Al1 69.63(9) 11_566 3_665 ? Al1 Au1 Al1 110.37(9) 3_655 3_665 ? Al1 Au1 Al1 109.03(5) 9_666 3_665 ? Al1 Au1 Al1 70.97(5) 1_655 3_665 ? Al1 Au1 Al1 109.03(5) 9_566 3_665 ? Al1 Au1 Al1 109.03(5) . 11_556 ? Al1 Au1 Al1 110.37(9) 11_566 11_556 ? Al1 Au1 Al1 69.63(9) 3_655 11_556 ? Al1 Au1 Al1 70.97(5) 9_666 11_556 ? Al1 Au1 Al1 109.03(5) 1_655 11_556 ? Al1 Au1 Al1 70.97(5) 9_566 11_556 ? Al1 Au1 Al1 180.0 3_665 11_556 ? Al2 Au2 Al2 71.39(5) 3 1_545 ? Al2 Au2 Al2 111.20(10) 3 3_655 ? Al2 Au2 Al2 71.39(5) 1_545 3_655 ? Al2 Au2 Al2 71.39(5) 3 . ? Al2 Au2 Al2 111.20(10) 1_545 . ? Al2 Au2 Al2 71.39(5) 3_655 . ? Al2 Au2 Al1 179.44(7) 3 3_655 ? Al2 Au2 Al1 108.89(3) 1_545 3_655 ? Al2 Au2 Al1 69.36(7) 3_655 3_655 ? Al2 Au2 Al1 108.89(3) . 3_655 ? Al2 Au2 Al1 108.89(3) 3 . ? Al2 Au2 Al1 179.44(7) 1_545 . ? Al2 Au2 Al1 108.89(3) 3_655 . ? Al2 Au2 Al1 69.36(7) . . ? Al1 Au2 Al1 70.83(5) 3_655 . ? Al2 Au2 Al1 108.89(3) 3 1_545 ? Al2 Au2 Al1 69.36(7) 1_545 1_545 ? Al2 Au2 Al1 108.89(3) 3_655 1_545 ? Al2 Au2 Al1 179.44(7) . 1_545 ? Al1 Au2 Al1 70.83(5) 3_655 1_545 ? Al1 Au2 Al1 110.08(9) . 1_545 ? Al2 Au2 Al1 69.36(7) 3 3 ? Al2 Au2 Al1 108.89(3) 1_545 3 ? Al2 Au2 Al1 179.44(7) 3_655 3 ? Al2 Au2 Al1 108.89(3) . 3 ? Al1 Au2 Al1 110.08(9) 3_655 3 ? Al1 Au2 Al1 70.83(5) . 3 ? Al1 Au2 Al1 70.83(5) 1_545 3 ? Si3 Au3 Au3 0.0 9_665 9_665 ? Si3 Au3 Al2 124.66(5) 9_665 3_665 ? Au3 Au3 Al2 124.66(5) 9_665 3_665 ? Si3 Au3 Al2 124.66(5) 9_665 1_655 ? Au3 Au3 Al2 124.66(5) 9_665 1_655 ? Al2 Au3 Al2 71.13(5) 3_665 1_655 ? Si3 Au3 Al2 124.66(5) 9_665 . ? Au3 Au3 Al2 124.66(5) 9_665 . ? Al2 Au3 Al2 71.13(5) 3_665 . ? Al2 Au3 Al2 110.68(10) 1_655 . ? Si3 Au3 Al2 124.66(5) 9_665 3_655 ? Au3 Au3 Al2 124.66(5) 9_665 3_655 ? Al2 Au3 Al2 110.68(10) 3_665 3_655 ? Al2 Au3 Al2 71.13(5) 1_655 3_655 ? Al2 Au3 Al2 71.13(5) . 3_655 ? Si3 Au3 Eu1 67.293(18) 9_665 . ? Au3 Au3 Eu1 67.293(18) 9_665 . ? Al2 Au3 Eu1 139.119(10) 3_665 . ? Al2 Au3 Eu1 139.119(10) 1_655 . ? Al2 Au3 Eu1 71.52(4) . . ? Al2 Au3 Eu1 71.52(4) 3_655 . ? Si3 Au3 Eu1 67.293(18) 9_665 1_665 ? Au3 Au3 Eu1 67.293(18) 9_665 1_665 ? Al2 Au3 Eu1 71.52(4) 3_665 1_665 ? Al2 Au3 Eu1 71.52(4) 1_655 1_665 ? Al2 Au3 Eu1 139.119(10) . 1_665 ? Al2 Au3 Eu1 139.119(10) 3_655 1_665 ? Eu1 Au3 Eu1 134.59(4) . 1_665 ? Si3 Au3 Eu1 67.293(18) 9_665 1_655 ? Au3 Au3 Eu1 67.293(18) 9_665 1_655 ? Al2 Au3 Eu1 139.119(10) 3_665 1_655 ? Al2 Au3 Eu1 71.52(4) 1_655 1_655 ? Al2 Au3 Eu1 139.119(10) . 1_655 ? Al2 Au3 Eu1 71.52(4) 3_655 1_655 ? Eu1 Au3 Eu1 81.431(13) . 1_655 ? Eu1 Au3 Eu1 81.431(13) 1_665 1_655 ? Si3 Au3 Eu1 67.293(18) 9_665 1_565 ? Au3 Au3 Eu1 67.293(18) 9_665 1_565 ? Al2 Au3 Eu1 71.52(4) 3_665 1_565 ? Al2 Au3 Eu1 139.119(10) 1_655 1_565 ? Al2 Au3 Eu1 71.52(4) . 1_565 ? Al2 Au3 Eu1 139.119(10) 3_655 1_565 ? Eu1 Au3 Eu1 81.431(13) . 1_565 ? Eu1 Au3 Eu1 81.431(13) 1_665 1_565 ? Eu1 Au3 Eu1 134.59(4) 1_655 1_565 ? Si3 Eu1 Au3 0.00(3) 9 9 ? Si3 Eu1 Au3 180.0 9 . ? Au3 Eu1 Au3 180.0 9 . ? Si3 Eu1 Si3 134.59(4) 9 9_665 ? Au3 Eu1 Si3 134.59(4) 9 9_665 ? Au3 Eu1 Si3 45.41(4) . 9_665 ? Si3 Eu1 Au3 134.59(4) 9 9_665 ? Au3 Eu1 Au3 134.59(4) 9 9_665 ? Au3 Eu1 Au3 45.41(4) . 9_665 ? Si3 Eu1 Au3 0.00(3) 9_665 9_665 ? Si3 Eu1 Si3 45.41(4) 9 1_445 ? Au3 Eu1 Si3 45.41(4) 9 1_445 ? Au3 Eu1 Si3 134.59(4) . 1_445 ? Si3 Eu1 Si3 180.0 9_665 1_445 ? Au3 Eu1 Si3 180.0 9_665 1_445 ? Si3 Eu1 Au3 45.41(4) 9 1_445 ? Au3 Eu1 Au3 45.41(4) 9 1_445 ? Au3 Eu1 Au3 134.59(4) . 1_445 ? Si3 Eu1 Au3 180.0 9_665 1_445 ? Au3 Eu1 Au3 180.0 9_665 1_445 ? Si3 Eu1 Au3 0.00(3) 1_445 1_445 ? Si3 Eu1 Si3 81.431(13) 9 9_565 ? Au3 Eu1 Si3 81.431(13) 9 9_565 ? Au3 Eu1 Si3 98.569(13) . 9_565 ? Si3 Eu1 Si3 81.431(13) 9_665 9_565 ? Au3 Eu1 Si3 81.431(13) 9_665 9_565 ? Si3 Eu1 Si3 98.569(13) 1_445 9_565 ? Au3 Eu1 Si3 98.569(13) 1_445 9_565 ? Si3 Eu1 Au3 81.431(13) 9 9_565 ? Au3 Eu1 Au3 81.431(13) 9 9_565 ? Au3 Eu1 Au3 98.569(13) . 9_565 ? Si3 Eu1 Au3 81.431(13) 9_665 9_565 ? Au3 Eu1 Au3 81.431(13) 9_665 9_565 ? Si3 Eu1 Au3 98.569(13) 1_445 9_565 ? Au3 Eu1 Au3 98.569(13) 1_445 9_565 ? Si3 Eu1 Au3 0.00(3) 9_565 9_565 ? Si3 Eu1 Si3 81.431(13) 9 9_655 ? Au3 Eu1 Si3 81.431(13) 9 9_655 ? Au3 Eu1 Si3 98.569(13) . 9_655 ? Si3 Eu1 Si3 81.431(13) 9_665 9_655 ? Au3 Eu1 Si3 81.431(13) 9_665 9_655 ? Si3 Eu1 Si3 98.569(13) 1_445 9_655 ? Au3 Eu1 Si3 98.569(13) 1_445 9_655 ? Si3 Eu1 Si3 134.59(4) 9_565 9_655 ? Au3 Eu1 Si3 134.59(4) 9_565 9_655 ? Si3 Eu1 Au3 81.431(13) 9 9_655 ? Au3 Eu1 Au3 81.431(13) 9 9_655 ? Au3 Eu1 Au3 98.569(13) . 9_655 ? Si3 Eu1 Au3 81.431(13) 9_665 9_655 ? Au3 Eu1 Au3 81.431(13) 9_665 9_655 ? Si3 Eu1 Au3 98.569(13) 1_445 9_655 ? Au3 Eu1 Au3 98.569(13) 1_445 9_655 ? Si3 Eu1 Au3 134.59(4) 9_565 9_655 ? Au3 Eu1 Au3 134.59(4) 9_565 9_655 ? Si3 Eu1 Au3 0.00(3) 9_655 9_655 ? Au1 Al1 Au1 110.37(9) . 1_455 ? Au1 Al1 Au2 109.096(5) . . ? Au1 Al1 Au2 109.096(5) 1_455 . ? Au1 Al1 Au2 109.096(5) . 1_565 ? Au1 Al1 Au2 109.096(5) 1_455 1_565 ? Au2 Al1 Au2 110.08(9) . 1_565 ? Au1 Al1 Al2 124.82(5) . . ? Au1 Al1 Al2 124.82(5) 1_455 . ? Au2 Al1 Al2 55.04(5) . . ? Au2 Al1 Al2 55.04(5) 1_565 . ? Au1 Al1 Al1 55.18(5) . 9_566 ? Au1 Al1 Al1 55.18(5) 1_455 9_566 ? Au2 Al1 Al1 124.96(5) . 9_566 ? Au2 Al1 Al1 124.96(5) 1_565 9_566 ? Al2 Al1 Al1 180.0 . 9_566 ? Au2 Al2 Au2 111.20(10) 1_565 . ? Au2 Al2 Si3 108.741(11) 1_565 1_455 ? Au2 Al2 Si3 108.741(11) . 1_455 ? Au2 Al2 Au3 108.741(11) 1_565 1_455 ? Au2 Al2 Au3 108.741(11) . 1_455 ? Si3 Al2 Au3 0.00(4) 1_455 1_455 ? Au2 Al2 Au3 108.741(11) 1_565 . ? Au2 Al2 Au3 108.741(11) . . ? Si3 Al2 Au3 110.68(10) 1_455 . ? Au3 Al2 Au3 110.68(10) 1_455 . ? Au2 Al2 Al1 55.60(5) 1_565 . ? Au2 Al2 Al1 55.60(5) . . ? Si3 Al2 Al1 124.66(5) 1_455 . ? Au3 Al2 Al1 124.66(5) 1_455 . ? Au3 Al2 Al1 124.66(5) . . ? Au2 Al2 Eu1 162.33(8) 1_565 . ? Au2 Al2 Eu1 86.47(2) . . ? Si3 Al2 Eu1 63.35(5) 1_455 . ? Au3 Al2 Eu1 63.35(5) 1_455 . ? Au3 Al2 Eu1 63.35(5) . . ? Al1 Al2 Eu1 142.07(3) . . ? Au2 Al2 Eu1 86.47(2) 1_565 1_565 ? Au2 Al2 Eu1 162.33(8) . 1_565 ? Si3 Al2 Eu1 63.35(5) 1_455 1_565 ? Au3 Al2 Eu1 63.35(5) 1_455 1_565 ? Au3 Al2 Eu1 63.35(5) . 1_565 ? Al1 Al2 Eu1 142.07(3) . 1_565 ? Eu1 Al2 Eu1 75.86(6) . 1_565 ? _diffrn_measured_fraction_theta_max 0.932 _diffrn_reflns_theta_full 37.88 _diffrn_measured_fraction_theta_full 0.932 _refine_diff_density_max 3.152 _refine_diff_density_min -4.267 _refine_diff_density_rms 0.640 #===END data_3sl56sif _database_code_CSD 212653 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'Al8 Au3.86 Si1.14 Yb' _chemical_formula_weight 1181.19 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Yb Yb -0.3850 5.5486 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting tetragonal _symmetry_space_group_name_H-M P4/mmm 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, -y, -z' 'x, y, -z' 'y, -x, -z' '-y, x, -z' 'x, -y, z' '-x, y, z' '-y, -x, z' 'y, x, z' _cell_length_a 4.2294(4) _cell_length_b 4.2294(4) _cell_length_c 14.4216(19) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 257.97(5) _cell_formula_units_Z 1 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description plate _exptl_crystal_colour silver _exptl_crystal_size_max 0.35 _exptl_crystal_size_mid 0.25 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 7.603 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 495 _exptl_absorpt_coefficient_mu 64.416 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.3247 _exptl_absorpt_correction_T_max 1.0000 _exptl_absorpt_process_details SADABS _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector (Bruker AXS)' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 3992 _diffrn_reflns_av_R_equivalents 0.0682 _diffrn_reflns_av_sigmaI/netI 0.0294 _diffrn_reflns_limit_h_min -7 _diffrn_reflns_limit_h_max 7 _diffrn_reflns_limit_k_min -7 _diffrn_reflns_limit_k_max 7 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_limit_l_max 24 _diffrn_reflns_theta_min 11.20 _diffrn_reflns_theta_max 37.33 _reflns_number_total 443 _reflns_number_gt 413 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART software (Bruker, 1997)' _computing_cell_refinement 'Bruker SAINT software (Bruker, 1999)' _computing_data_reduction 'Bruker SAINT software (Bruker, 1999)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0361P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.0206(13) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_number_reflns 443 _refine_ls_number_parameters 21 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0270 _refine_ls_R_factor_gt 0.0240 _refine_ls_wR_factor_ref 0.0580 _refine_ls_wR_factor_gt 0.0570 _refine_ls_goodness_of_fit_ref 1.037 _refine_ls_restrained_S_all 1.037 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Au1 Au 0.5000 0.5000 0.5000 0.00370(13) Uani 1 16 d S . . Au2 Au 0.0000 0.0000 0.290835(19) 0.00378(11) Uani 1 8 d S . . Au3 Au 0.5000 0.5000 0.08460(4) 0.0045(2) Uani 0.428(3) 8 d SP . . Si3 Si 0.5000 0.5000 0.08460(4) 0.0045(2) Uani 0.57 8 d SP . . Yb1 Yb 0.0000 0.0000 0.0000 0.00735(15) Uani 1 16 d S . . Al1 Al 0.0000 0.5000 0.39537(12) 0.0051(4) Uani 1 4 d S . . Al2 Al 0.0000 0.5000 0.18757(13) 0.0052(4) Uani 1 4 d S . . 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 Au1 0.00275(15) 0.00275(15) 0.00559(19) 0.000 0.000 0.000 Au2 0.00258(13) 0.00258(13) 0.00619(16) 0.000 0.000 0.000 Au3 0.0040(2) 0.0040(2) 0.0054(3) 0.000 0.000 0.000 Si3 0.0040(2) 0.0040(2) 0.0054(3) 0.000 0.000 0.000 Yb1 0.00512(17) 0.00512(17) 0.0118(2) 0.000 0.000 0.000 Al1 0.0043(8) 0.0042(8) 0.0069(9) 0.000 0.000 0.000 Al2 0.0050(8) 0.0038(8) 0.0069(8) 0.000 0.000 0.000 _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; 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 Au1 Al1 2.5979(10) 11_566 ? Au1 Al1 2.5979(10) 9_666 ? Au1 Al1 2.5979(10) . ? Au1 Al1 2.5979(10) 3_655 ? Au1 Al1 2.5979(10) 9_566 ? Au1 Al1 2.5979(10) 11_556 ? Au1 Al1 2.5979(10) 1_655 ? Au1 Al1 2.5979(10) 3_665 ? Au2 Al2 2.5865(11) 3 ? Au2 Al2 2.5865(11) 1_545 ? Au2 Al2 2.5865(11) 3_655 ? Au2 Al2 2.5865(11) . ? Au2 Al1 2.5970(10) 3_655 ? Au2 Al1 2.5970(10) . ? Au2 Al1 2.5970(10) 1_545 ? Au2 Al1 2.5970(10) 3 ? Au3 Si3 2.4400(12) 9_665 ? Au3 Au3 2.4400(12) 9_665 ? Au3 Al2 2.5841(11) 3_665 ? Au3 Al2 2.5841(11) 1_655 ? Au3 Al2 2.5841(11) . ? Au3 Al2 2.5841(11) 3_655 ? Au3 Yb1 3.2299(3) . ? Au3 Yb1 3.2299(3) 1_665 ? Au3 Yb1 3.2299(3) 1_655 ? Au3 Yb1 3.2299(3) 1_565 ? Yb1 Si3 3.2299(3) 9 ? Yb1 Au3 3.2299(3) 9 ? Yb1 Si3 3.2299(3) 9_665 ? Yb1 Si3 3.2299(3) 1_445 ? Yb1 Au3 3.2299(3) 9_665 ? Yb1 Au3 3.2299(3) 1_445 ? Yb1 Au3 3.2299(3) 1_545 ? Yb1 Au3 3.2299(3) 9_565 ? Yb1 Au3 3.2299(3) 9_655 ? Yb1 Au3 3.2299(3) 1_455 ? Al1 Au2 2.5970(10) 1_565 ? Al1 Au1 2.5979(10) 1_455 ? Al1 Al1 2.9906(3) 3_665 ? Al1 Al1 2.9906(3) 3 ? Al1 Al1 2.9906(3) 3_565 ? Al1 Al1 2.9906(3) 3_655 ? Al1 Al2 2.997(2) . ? Al2 Si3 2.5841(11) 1_455 ? Al2 Au3 2.5841(11) 1_455 ? Al2 Au2 2.5865(11) 1_565 ? Al2 Al2 2.9906(3) 3_665 ? Al2 Al2 2.9906(3) 3 ? Al2 Al2 2.9906(3) 3_565 ? Al2 Al2 2.9906(3) 3_655 ? 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 Al1 Au1 Al1 70.28(3) 11_566 9_666 ? Al1 Au1 Al1 109.72(3) 11_566 . ? Al1 Au1 Al1 180.0 9_666 . ? Al1 Au1 Al1 180.0 11_566 3_655 ? Al1 Au1 Al1 109.72(3) 9_666 3_655 ? Al1 Au1 Al1 70.28(3) . 3_655 ? Al1 Au1 Al1 70.28(3) 11_566 9_566 ? Al1 Au1 Al1 108.98(6) 9_666 9_566 ? Al1 Au1 Al1 71.02(6) . 9_566 ? Al1 Au1 Al1 109.72(3) 3_655 9_566 ? Al1 Au1 Al1 108.98(6) 11_566 11_556 ? Al1 Au1 Al1 70.28(3) 9_666 11_556 ? Al1 Au1 Al1 109.72(3) . 11_556 ? Al1 Au1 Al1 71.02(6) 3_655 11_556 ? Al1 Au1 Al1 70.28(3) 9_566 11_556 ? Al1 Au1 Al1 109.72(3) 11_566 1_655 ? Al1 Au1 Al1 71.02(6) 9_666 1_655 ? Al1 Au1 Al1 108.98(6) . 1_655 ? Al1 Au1 Al1 70.28(3) 3_655 1_655 ? Al1 Au1 Al1 180.0 9_566 1_655 ? Al1 Au1 Al1 109.72(3) 11_556 1_655 ? Al1 Au1 Al1 71.02(6) 11_566 3_665 ? Al1 Au1 Al1 109.72(3) 9_666 3_665 ? Al1 Au1 Al1 70.28(3) . 3_665 ? Al1 Au1 Al1 108.98(6) 3_655 3_665 ? Al1 Au1 Al1 109.72(3) 9_566 3_665 ? Al1 Au1 Al1 180.0 11_556 3_665 ? Al1 Au1 Al1 70.28(3) 1_655 3_665 ? Al2 Au2 Al2 70.64(3) 3 1_545 ? Al2 Au2 Al2 109.69(7) 3 3_655 ? Al2 Au2 Al2 70.64(3) 1_545 3_655 ? Al2 Au2 Al2 70.64(3) 3 . ? Al2 Au2 Al2 109.69(7) 1_545 . ? Al2 Au2 Al2 70.64(3) 3_655 . ? Al2 Au2 Al1 179.67(5) 3 3_655 ? Al2 Au2 Al1 109.53(2) 1_545 3_655 ? Al2 Au2 Al1 70.64(4) 3_655 3_655 ? Al2 Au2 Al1 109.53(2) . 3_655 ? Al2 Au2 Al1 109.53(2) 3 . ? Al2 Au2 Al1 179.67(5) 1_545 . ? Al2 Au2 Al1 109.53(2) 3_655 . ? Al2 Au2 Al1 70.64(4) . . ? Al1 Au2 Al1 70.31(3) 3_655 . ? Al2 Au2 Al1 109.53(2) 3 1_545 ? Al2 Au2 Al1 70.64(4) 1_545 1_545 ? Al2 Au2 Al1 109.53(2) 3_655 1_545 ? Al2 Au2 Al1 179.67(5) . 1_545 ? Al1 Au2 Al1 70.31(3) 3_655 1_545 ? Al1 Au2 Al1 109.03(6) . 1_545 ? Al2 Au2 Al1 70.64(4) 3 3 ? Al2 Au2 Al1 109.53(2) 1_545 3 ? Al2 Au2 Al1 179.67(5) 3_655 3 ? Al2 Au2 Al1 109.53(2) . 3 ? Al1 Au2 Al1 109.03(6) 3_655 3 ? Al1 Au2 Al1 70.31(3) . 3 ? Al1 Au2 Al1 70.31(3) 1_545 3 ? Si3 Au3 Au3 0.0 9_665 9_665 ? Si3 Au3 Al2 125.08(3) 9_665 3_665 ? Au3 Au3 Al2 125.08(3) 9_665 3_665 ? Si3 Au3 Al2 125.08(3) 9_665 1_655 ? Au3 Au3 Al2 125.08(3) 9_665 1_655 ? Al2 Au3 Al2 70.71(3) 3_665 1_655 ? Si3 Au3 Al2 125.08(3) 9_665 . ? Au3 Au3 Al2 125.08(3) 9_665 . ? Al2 Au3 Al2 70.71(3) 3_665 . ? Al2 Au3 Al2 109.84(7) 1_655 . ? Si3 Au3 Al2 125.08(3) 9_665 3_655 ? Au3 Au3 Al2 125.08(3) 9_665 3_655 ? Al2 Au3 Al2 109.84(7) 3_665 3_655 ? Al2 Au3 Al2 70.71(3) 1_655 3_655 ? Al2 Au3 Al2 70.71(3) . 3_655 ? Si3 Au3 Yb1 67.808(10) 9_665 . ? Au3 Au3 Yb1 67.808(10) 9_665 . ? Al2 Au3 Yb1 138.840(6) 3_665 . ? Al2 Au3 Yb1 138.840(6) 1_655 . ? Al2 Au3 Yb1 71.41(3) . . ? Al2 Au3 Yb1 71.41(3) 3_655 . ? Si3 Au3 Yb1 67.808(10) 9_665 1_665 ? Au3 Au3 Yb1 67.808(10) 9_665 1_665 ? Al2 Au3 Yb1 71.41(3) 3_665 1_665 ? Al2 Au3 Yb1 71.41(3) 1_655 1_665 ? Al2 Au3 Yb1 138.840(6) . 1_665 ? Al2 Au3 Yb1 138.840(6) 3_655 1_665 ? Yb1 Au3 Yb1 135.62(2) . 1_665 ? Si3 Au3 Yb1 67.808(10) 9_665 1_655 ? Au3 Au3 Yb1 67.808(10) 9_665 1_655 ? Al2 Au3 Yb1 138.840(6) 3_665 1_655 ? Al2 Au3 Yb1 71.41(3) 1_655 1_655 ? Al2 Au3 Yb1 138.840(6) . 1_655 ? Al2 Au3 Yb1 71.41(3) 3_655 1_655 ? Yb1 Au3 Yb1 81.798(7) . 1_655 ? Yb1 Au3 Yb1 81.798(7) 1_665 1_655 ? Si3 Au3 Yb1 67.808(10) 9_665 1_565 ? Au3 Au3 Yb1 67.808(10) 9_665 1_565 ? Al2 Au3 Yb1 71.41(3) 3_665 1_565 ? Al2 Au3 Yb1 138.840(6) 1_655 1_565 ? Al2 Au3 Yb1 71.41(3) . 1_565 ? Al2 Au3 Yb1 138.840(6) 3_655 1_565 ? Yb1 Au3 Yb1 81.798(7) . 1_565 ? Yb1 Au3 Yb1 81.798(7) 1_665 1_565 ? Yb1 Au3 Yb1 135.62(2) 1_655 1_565 ? Si3 Yb1 Au3 0.000(19) 9 9 ? Si3 Yb1 Au3 180.000(19) 9 . ? Au3 Yb1 Au3 180.000(19) 9 . ? Si3 Yb1 Si3 135.62(2) 9 9_665 ? Au3 Yb1 Si3 135.62(2) 9 9_665 ? Au3 Yb1 Si3 44.38(2) . 9_665 ? Si3 Yb1 Si3 44.38(2) 9 1_445 ? Au3 Yb1 Si3 44.38(2) 9 1_445 ? Au3 Yb1 Si3 135.62(2) . 1_445 ? Si3 Yb1 Si3 180.000(19) 9_665 1_445 ? Si3 Yb1 Au3 135.62(2) 9 9_665 ? Au3 Yb1 Au3 135.62(2) 9 9_665 ? Au3 Yb1 Au3 44.38(2) . 9_665 ? Si3 Yb1 Au3 0.000(19) 9_665 9_665 ? Si3 Yb1 Au3 180.000(19) 1_445 9_665 ? Si3 Yb1 Au3 44.38(2) 9 1_445 ? Au3 Yb1 Au3 44.38(2) 9 1_445 ? Au3 Yb1 Au3 135.62(2) . 1_445 ? Si3 Yb1 Au3 180.000(19) 9_665 1_445 ? Si3 Yb1 Au3 0.000(19) 1_445 1_445 ? Au3 Yb1 Au3 180.000(19) 9_665 1_445 ? Si3 Yb1 Au3 98.202(7) 9 1_545 ? Au3 Yb1 Au3 98.202(7) 9 1_545 ? Au3 Yb1 Au3 81.798(7) . 1_545 ? Si3 Yb1 Au3 98.202(7) 9_665 1_545 ? Si3 Yb1 Au3 81.798(7) 1_445 1_545 ? Au3 Yb1 Au3 98.202(7) 9_665 1_545 ? Au3 Yb1 Au3 81.798(7) 1_445 1_545 ? Si3 Yb1 Au3 81.798(7) 9 9_565 ? Au3 Yb1 Au3 81.798(7) 9 9_565 ? Au3 Yb1 Au3 98.202(7) . 9_565 ? Si3 Yb1 Au3 81.798(7) 9_665 9_565 ? Si3 Yb1 Au3 98.202(7) 1_445 9_565 ? Au3 Yb1 Au3 81.798(7) 9_665 9_565 ? Au3 Yb1 Au3 98.202(7) 1_445 9_565 ? Au3 Yb1 Au3 180.000(19) 1_545 9_565 ? Si3 Yb1 Au3 81.798(7) 9 9_655 ? Au3 Yb1 Au3 81.798(7) 9 9_655 ? Au3 Yb1 Au3 98.202(7) . 9_655 ? Si3 Yb1 Au3 81.798(7) 9_665 9_655 ? Si3 Yb1 Au3 98.202(7) 1_445 9_655 ? Au3 Yb1 Au3 81.798(7) 9_665 9_655 ? Au3 Yb1 Au3 98.202(7) 1_445 9_655 ? Au3 Yb1 Au3 44.38(2) 1_545 9_655 ? Au3 Yb1 Au3 135.62(2) 9_565 9_655 ? Si3 Yb1 Au3 98.202(7) 9 1_455 ? Au3 Yb1 Au3 98.202(7) 9 1_455 ? Au3 Yb1 Au3 81.798(7) . 1_455 ? Si3 Yb1 Au3 98.202(7) 9_665 1_455 ? Si3 Yb1 Au3 81.798(7) 1_445 1_455 ? Au3 Yb1 Au3 98.202(7) 9_665 1_455 ? Au3 Yb1 Au3 81.798(7) 1_445 1_455 ? Au3 Yb1 Au3 135.62(2) 1_545 1_455 ? Au3 Yb1 Au3 44.38(2) 9_565 1_455 ? Au3 Yb1 Au3 180.000(19) 9_655 1_455 ? Au2 Al1 Au2 109.03(6) . 1_565 ? Au2 Al1 Au1 109.705(5) . . ? Au2 Al1 Au1 109.705(5) 1_565 . ? Au2 Al1 Au1 109.705(5) . 1_455 ? Au2 Al1 Au1 109.705(5) 1_565 1_455 ? Au1 Al1 Au1 108.98(6) . 1_455 ? Au2 Al1 Al1 125.154(15) . 3_665 ? Au2 Al1 Al1 54.846(15) 1_565 3_665 ? Au1 Al1 Al1 54.859(15) . 3_665 ? Au1 Al1 Al1 125.141(15) 1_455 3_665 ? Au2 Al1 Al1 54.846(15) . 3 ? Au2 Al1 Al1 125.154(15) 1_565 3 ? Au1 Al1 Al1 125.141(15) . 3 ? Au1 Al1 Al1 54.859(15) 1_455 3 ? Al1 Al1 Al1 180.0 3_665 3 ? Au2 Al1 Al1 125.154(15) . 3_565 ? Au2 Al1 Al1 54.846(15) 1_565 3_565 ? Au1 Al1 Al1 125.141(15) . 3_565 ? Au1 Al1 Al1 54.859(15) 1_455 3_565 ? Al1 Al1 Al1 90.0 3_665 3_565 ? Al1 Al1 Al1 90.0 3 3_565 ? Au2 Al1 Al1 54.846(15) . 3_655 ? Au2 Al1 Al1 125.154(15) 1_565 3_655 ? Au1 Al1 Al1 54.859(15) . 3_655 ? Au1 Al1 Al1 125.141(15) 1_455 3_655 ? Al1 Al1 Al1 90.0 3_665 3_655 ? Al1 Al1 Al1 90.0 3 3_655 ? Al1 Al1 Al1 180.0 3_565 3_655 ? Au2 Al1 Al2 54.52(3) . . ? Au2 Al1 Al2 54.52(3) 1_565 . ? Au1 Al1 Al2 125.51(3) . . ? Au1 Al1 Al2 125.51(3) 1_455 . ? Al1 Al1 Al2 90.0 3_665 . ? Al1 Al1 Al2 90.0 3 . ? Al1 Al1 Al2 90.0 3_565 . ? Al1 Al1 Al2 90.0 3_655 . ? Si3 Al2 Au3 0.00(2) 1_455 1_455 ? Si3 Al2 Au3 109.84(7) 1_455 . ? Au3 Al2 Au3 109.84(7) 1_455 . ? Si3 Al2 Au2 109.324(7) 1_455 1_565 ? Au3 Al2 Au2 109.324(7) 1_455 1_565 ? Au3 Al2 Au2 109.324(7) . 1_565 ? Si3 Al2 Au2 109.324(7) 1_455 . ? Au3 Al2 Au2 109.324(7) 1_455 . ? Au3 Al2 Au2 109.324(7) . . ? Au2 Al2 Au2 109.69(7) 1_565 . ? Si3 Al2 Al2 125.357(17) 1_455 3_665 ? Au3 Al2 Al2 125.357(17) 1_455 3_665 ? Au3 Al2 Al2 54.643(17) . 3_665 ? Au2 Al2 Al2 54.681(17) 1_565 3_665 ? Au2 Al2 Al2 125.319(17) . 3_665 ? Si3 Al2 Al2 54.643(17) 1_455 3 ? Au3 Al2 Al2 54.643(17) 1_455 3 ? Au3 Al2 Al2 125.357(17) . 3 ? Au2 Al2 Al2 125.319(17) 1_565 3 ? Au2 Al2 Al2 54.681(17) . 3 ? Al2 Al2 Al2 180.0 3_665 3 ? Si3 Al2 Al2 54.643(17) 1_455 3_565 ? Au3 Al2 Al2 54.643(17) 1_455 3_565 ? Au3 Al2 Al2 125.357(17) . 3_565 ? Au2 Al2 Al2 54.681(17) 1_565 3_565 ? Au2 Al2 Al2 125.319(17) . 3_565 ? Al2 Al2 Al2 90.0 3_665 3_565 ? Al2 Al2 Al2 90.0 3 3_565 ? Si3 Al2 Al2 125.357(17) 1_455 3_655 ? Au3 Al2 Al2 125.357(17) 1_455 3_655 ? Au3 Al2 Al2 54.643(17) . 3_655 ? Au2 Al2 Al2 125.319(17) 1_565 3_655 ? Au2 Al2 Al2 54.681(17) . 3_655 ? Al2 Al2 Al2 90.0 3_665 3_655 ? Al2 Al2 Al2 90.0 3 3_655 ? Al2 Al2 Al2 180.0 3_565 3_655 ? Si3 Al2 Al1 125.08(3) 1_455 . ? Au3 Al2 Al1 125.08(3) 1_455 . ? Au3 Al2 Al1 125.08(3) . . ? Au2 Al2 Al1 54.85(3) 1_565 . ? Au2 Al2 Al1 54.85(3) . . ? Al2 Al2 Al1 90.0 3_665 . ? Al2 Al2 Al1 90.0 3 . ? Al2 Al2 Al1 90.0 3_565 . ? Al2 Al2 Al1 90.0 3_655 . ? Si3 Al2 Yb1 63.08(3) 1_455 . ? Au3 Al2 Yb1 63.08(3) 1_455 . ? Au3 Al2 Yb1 63.08(3) . . ? Au2 Al2 Yb1 163.17(5) 1_565 . ? Au2 Al2 Yb1 87.138(17) . . ? Al2 Al2 Yb1 115.817(12) 3_665 . ? Al2 Al2 Yb1 64.183(12) 3 . ? Al2 Al2 Yb1 115.817(12) 3_565 . ? Al2 Al2 Yb1 64.183(12) 3_655 . ? Al1 Al2 Yb1 141.98(2) . . ? _diffrn_measured_fraction_theta_max 0.929 _diffrn_reflns_theta_full 37.33 _diffrn_measured_fraction_theta_full 0.929 _refine_diff_density_max 4.163 _refine_diff_density_min -2.969 _refine_diff_density_rms 0.589