# Electronic Supplementary Material (ESI) for CrystEngComm # This journal is © The Royal Society of Chemistry 2013 ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_Eu2AuSi3 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'Au Eu2 Si3' _chemical_formula_weight 584.52 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 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 Orthorhombic _symmetry_space_group_name_H-M Fmmm loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z' '-x, y, -z' 'x, -y, -z' 'x, y+1/2, z+1/2' '-x, -y+1/2, z+1/2' '-x, y+1/2, -z+1/2' 'x, -y+1/2, -z+1/2' 'x+1/2, y, z+1/2' '-x+1/2, -y, z+1/2' '-x+1/2, y, -z+1/2' 'x+1/2, -y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, -y+1/2, z' '-x+1/2, y+1/2, -z' 'x+1/2, -y+1/2, -z' '-x, -y, -z' 'x, y, -z' 'x, -y, z' '-x, y, z' '-x, -y+1/2, -z+1/2' 'x, y+1/2, -z+1/2' 'x, -y+1/2, z+1/2' '-x, y+1/2, z+1/2' '-x+1/2, -y, -z+1/2' 'x+1/2, y, -z+1/2' 'x+1/2, -y, z+1/2' '-x+1/2, y, z+1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, y+1/2, -z' 'x+1/2, -y+1/2, z' '-x+1/2, y+1/2, z' _cell_length_a 8.3060(17) _cell_length_b 9.0369(18) _cell_length_c 14.377(3) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 1079.2(4) _cell_formula_units_Z 8 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 9130 _cell_measurement_theta_min 3.6 _cell_measurement_theta_max 45.6 _exptl_crystal_description prismatic _exptl_crystal_colour metallic _exptl_crystal_size_max 0.15 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 7.195 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1974 _exptl_absorpt_coefficient_mu 50.479 _exptl_absorpt_correction_type analytical _exptl_absorpt_correction_T_min 0.003 _exptl_absorpt_correction_T_max 0.006 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'SuperNova (Mo) X-ray Source' _diffrn_radiation_monochromator mirror _diffrn_measurement_device_type 'SuperNova, Dual, Cu at zero, Atlas' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean 10.3620 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 9130 _diffrn_reflns_av_R_equivalents 0.1074 _diffrn_reflns_av_sigmaI/netI 0.0410 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -28 _diffrn_reflns_limit_l_max 28 _diffrn_reflns_theta_min 3.62 _diffrn_reflns_theta_max 45.58 _reflns_number_total 1279 _reflns_number_gt 1207 _reflns_threshold_expression >2\s(I) _computing_data_collection ; CrysAlisPro, Agilent Technologies, Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET) (compiled Sep 14 2012,17:21:16) ; _computing_cell_refinement ; CrysAlisPro, Agilent Technologies, Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET) (compiled Sep 14 2012,17:21:16) ; _computing_data_reduction ; CrysAlisPro, Agilent Technologies, Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET) (compiled Sep 14 2012,17:21:16) ; _computing_structure_solution ? _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _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^ > 2\s(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^)+(0.0264P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens . _refine_ls_hydrogen_treatment . _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.00045(3) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_number_reflns 1279 _refine_ls_number_parameters 25 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0346 _refine_ls_R_factor_gt 0.0320 _refine_ls_wR_factor_ref 0.0740 _refine_ls_wR_factor_gt 0.0709 _refine_ls_goodness_of_fit_ref 1.008 _refine_ls_restrained_S_all 1.008 _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 Eu1 Eu 0.0000 0.25185(5) 0.0000 0.00846(8) Uani 1 4 d S . . Eu2 Eu 0.2500 0.2500 0.2500 0.00867(8) Uani 1 4 d S . . Si1 Si 0.0000 0.0000 0.66424(15) 0.0097(4) Uani 1 4 d S . . Au2 Au 0.0000 0.0000 0.16646(2) 0.00839(8) Uani 0.792(2) 4 d SP . . Si2 Si 0.0000 0.0000 0.16646(2) 0.00839(8) Uani 0.208(2) 4 d SP . . Si3 Si 0.25188(12) 0.0000 0.08264(4) 0.00872(19) Uani 0.8980(13) 2 d SP . . Au3 Au 0.25188(12) 0.0000 0.08264(4) 0.00872(19) Uani 0.1020(13) 2 d SP . . 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 Eu1 0.00824(12) 0.00835(11) 0.00878(11) 0.000 0.000 0.000 Eu2 0.00838(12) 0.00861(11) 0.00902(11) 0.000 0.000 0.000 Si1 0.0054(9) 0.0156(9) 0.0081(8) 0.000 0.000 0.000 Au2 0.00759(14) 0.01052(13) 0.00706(13) 0.000 0.000 0.000 Si2 0.00759(14) 0.01052(13) 0.00706(13) 0.000 0.000 0.000 Si3 0.0052(3) 0.0136(3) 0.0074(3) 0.000 -0.0002(3) 0.000 Au3 0.0052(3) 0.0136(3) 0.0074(3) 0.000 -0.0002(3) 0.000 _geom_special_details ; All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell s.u.'s are taken into account individually in the estimation of s.u.'s in distances, angles and torsion angles; correlations between s.u.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell s.u.'s is used for estimating s.u.'s 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 Eu1 Si1 3.2565(16) 5_554 ? Eu1 Si1 3.2565(16) 21 ? Eu1 Au3 3.2692(8) 14 ? Eu1 Si3 3.2692(8) 14 ? Eu1 Au3 3.2692(8) 29 ? Eu1 Si3 3.2692(8) 29 ? Eu1 Au3 3.2692(8) 30_455 ? Eu1 Si3 3.2692(8) 30_455 ? Eu1 Au3 3.2692(8) 13_455 ? Eu1 Si3 3.2692(8) 13_455 ? Eu1 Si2 3.3026(6) 17 ? Eu1 Au2 3.3026(6) 17 ? Eu2 Au2 3.2952(4) . ? Eu2 Si2 3.2952(4) 13 ? Eu2 Au2 3.2952(4) 13 ? Eu2 Si2 3.2952(4) 21 ? Eu2 Au2 3.2952(4) 21 ? Eu2 Si2 3.2952(4) 25 ? Eu2 Au2 3.2952(4) 25 ? Eu2 Au3 3.3007(7) 22 ? Eu2 Si3 3.3007(7) 22 ? Eu2 Si3 3.3007(7) . ? Si1 Au3 2.3714(15) 9_455 ? Si1 Si3 2.3714(15) 9_455 ? Si1 Au3 2.3714(15) 10 ? Si1 Si3 2.3714(15) 10 ? Si1 Si2 2.434(2) 17_556 ? Si1 Au2 2.434(2) 17_556 ? Si1 Eu1 3.2565(16) 5_545 ? Si1 Eu1 3.2565(16) 21 ? Si1 Eu2 3.3070(9) 29_556 ? Si1 Eu2 3.3070(9) 17_556 ? Si1 Eu2 3.3070(9) 5_545 ? Si1 Eu2 3.3070(9) 9_455 ? Au2 Au3 2.4144(10) 2 ? Au2 Si3 2.4144(10) 2 ? Au2 Si3 2.4144(10) . ? Au2 Si1 2.434(2) 17_556 ? Au2 Eu2 3.2952(4) 13_445 ? Au2 Eu2 3.2952(4) 21 ? Au2 Eu2 3.2952(4) 25 ? Au2 Eu1 3.3026(6) 17 ? Si3 Si1 2.3714(15) 9_554 ? Si3 Au3 2.3761(14) 18 ? Si3 Si3 2.3761(14) 18 ? Si3 Eu1 3.2692(8) 13_545 ? Si3 Eu1 3.2692(8) 29 ? Si3 Eu2 3.3007(7) 25 ? Si3 Eu1 3.3119(8) 17 ? 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 Si1 Eu1 Si1 92.96(6) 5_554 21 ? Si1 Eu1 Au3 42.62(2) 5_554 14 ? Si1 Eu1 Au3 77.94(2) 21 14 ? Si1 Eu1 Si3 42.62(2) 5_554 14 ? Si1 Eu1 Si3 77.94(2) 21 14 ? Au3 Eu1 Si3 0.00(2) 14 14 ? Si1 Eu1 Au3 77.94(2) 5_554 29 ? Si1 Eu1 Au3 42.62(2) 21 29 ? Au3 Eu1 Au3 42.62(2) 14 29 ? Si3 Eu1 Au3 42.62(2) 14 29 ? Si1 Eu1 Si3 77.94(2) 5_554 29 ? Si1 Eu1 Si3 42.62(2) 21 29 ? Au3 Eu1 Si3 42.62(2) 14 29 ? Si3 Eu1 Si3 42.62(2) 14 29 ? Au3 Eu1 Si3 0.00(2) 29 29 ? Si1 Eu1 Au3 77.94(2) 5_554 30_455 ? Si1 Eu1 Au3 42.62(2) 21 30_455 ? Au3 Eu1 Au3 93.38(3) 14 30_455 ? Si3 Eu1 Au3 93.38(3) 14 30_455 ? Au3 Eu1 Au3 78.16(3) 29 30_455 ? Si3 Eu1 Au3 78.16(3) 29 30_455 ? Si1 Eu1 Si3 77.94(2) 5_554 30_455 ? Si1 Eu1 Si3 42.62(2) 21 30_455 ? Au3 Eu1 Si3 93.38(3) 14 30_455 ? Si3 Eu1 Si3 93.38(3) 14 30_455 ? Au3 Eu1 Si3 78.16(3) 29 30_455 ? Si3 Eu1 Si3 78.16(3) 29 30_455 ? Au3 Eu1 Si3 0.00(3) 30_455 30_455 ? Si1 Eu1 Au3 42.62(2) 5_554 13_455 ? Si1 Eu1 Au3 77.94(2) 21 13_455 ? Au3 Eu1 Au3 78.16(3) 14 13_455 ? Si3 Eu1 Au3 78.16(3) 14 13_455 ? Au3 Eu1 Au3 93.38(3) 29 13_455 ? Si3 Eu1 Au3 93.38(3) 29 13_455 ? Au3 Eu1 Au3 42.62(2) 30_455 13_455 ? Si3 Eu1 Au3 42.62(2) 30_455 13_455 ? Si1 Eu1 Si3 42.62(2) 5_554 13_455 ? Si1 Eu1 Si3 77.94(2) 21 13_455 ? Au3 Eu1 Si3 78.16(3) 14 13_455 ? Si3 Eu1 Si3 78.16(3) 14 13_455 ? Au3 Eu1 Si3 93.38(3) 29 13_455 ? Si3 Eu1 Si3 93.38(3) 29 13_455 ? Au3 Eu1 Si3 42.62(2) 30_455 13_455 ? Si3 Eu1 Si3 42.62(2) 30_455 13_455 ? Au3 Eu1 Si3 0.00(3) 13_455 13_455 ? Si1 Eu1 Si2 179.96(3) 5_554 17 ? Si1 Eu1 Si2 87.08(3) 21 17 ? Au3 Eu1 Si2 137.396(16) 14 17 ? Si3 Eu1 Si2 137.396(16) 14 17 ? Au3 Eu1 Si2 102.085(15) 29 17 ? Si3 Eu1 Si2 102.085(15) 29 17 ? Au3 Eu1 Si2 102.085(15) 30_455 17 ? Si3 Eu1 Si2 102.085(15) 30_455 17 ? Au3 Eu1 Si2 137.396(16) 13_455 17 ? Si3 Eu1 Si2 137.396(16) 13_455 17 ? Si1 Eu1 Au2 179.96(3) 5_554 17 ? Si1 Eu1 Au2 87.08(3) 21 17 ? Au3 Eu1 Au2 137.396(16) 14 17 ? Si3 Eu1 Au2 137.396(16) 14 17 ? Au3 Eu1 Au2 102.085(15) 29 17 ? Si3 Eu1 Au2 102.085(15) 29 17 ? Au3 Eu1 Au2 102.085(15) 30_455 17 ? Si3 Eu1 Au2 102.085(15) 30_455 17 ? Au3 Eu1 Au2 137.396(16) 13_455 17 ? Si3 Eu1 Au2 137.396(16) 13_455 17 ? Si2 Eu1 Au2 0.000(7) 17 17 ? Au2 Eu2 Si2 137.247(13) . 13 ? Au2 Eu2 Au2 137.247(13) . 13 ? Si2 Eu2 Au2 0.000(9) 13 13 ? Au2 Eu2 Si2 101.877(15) . 21 ? Si2 Eu2 Si2 93.434(15) 13 21 ? Au2 Eu2 Si2 93.434(15) 13 21 ? Au2 Eu2 Au2 101.877(15) . 21 ? Si2 Eu2 Au2 93.434(15) 13 21 ? Au2 Eu2 Au2 93.434(15) 13 21 ? Si2 Eu2 Au2 0.000(9) 21 21 ? Au2 Eu2 Si2 93.434(15) . 25 ? Si2 Eu2 Si2 101.877(15) 13 25 ? Au2 Eu2 Si2 101.877(15) 13 25 ? Si2 Eu2 Si2 137.247(13) 21 25 ? Au2 Eu2 Si2 137.247(13) 21 25 ? Au2 Eu2 Au2 93.434(15) . 25 ? Si2 Eu2 Au2 101.877(15) 13 25 ? Au2 Eu2 Au2 101.877(15) 13 25 ? Si2 Eu2 Au2 137.247(13) 21 25 ? Au2 Eu2 Au2 137.247(13) 21 25 ? Si2 Eu2 Au2 0.000(9) 25 25 ? Au2 Eu2 Au3 137.560(18) . 22 ? Si2 Eu2 Au3 78.080(17) 13 22 ? Au2 Eu2 Au3 78.080(17) 13 22 ? Si2 Eu2 Au3 42.944(18) 21 22 ? Au2 Eu2 Au3 42.944(18) 21 22 ? Si2 Eu2 Au3 101.571(18) 25 22 ? Au2 Eu2 Au3 101.571(18) 25 22 ? Au2 Eu2 Si3 137.560(18) . 22 ? Si2 Eu2 Si3 78.080(17) 13 22 ? Au2 Eu2 Si3 78.080(17) 13 22 ? Si2 Eu2 Si3 42.944(18) 21 22 ? Au2 Eu2 Si3 42.944(18) 21 22 ? Si2 Eu2 Si3 101.571(18) 25 22 ? Au2 Eu2 Si3 101.571(18) 25 22 ? Au3 Eu2 Si3 0.000(15) 22 22 ? Au2 Eu2 Si3 42.944(18) . . ? Si2 Eu2 Si3 101.571(18) 13 . ? Au2 Eu2 Si3 101.571(18) 13 . ? Si2 Eu2 Si3 137.560(18) 21 . ? Au2 Eu2 Si3 137.560(18) 21 . ? Si2 Eu2 Si3 78.080(17) 25 . ? Au2 Eu2 Si3 78.080(17) 25 . ? Au3 Eu2 Si3 179.46(4) 22 . ? Si3 Eu2 Si3 179.46(4) 22 . ? Au3 Si1 Si3 0.00(2) 9_455 9_455 ? Au3 Si1 Au3 120.69(10) 9_455 10 ? Si3 Si1 Au3 120.69(10) 9_455 10 ? Au3 Si1 Si3 120.69(10) 9_455 10 ? Si3 Si1 Si3 120.69(10) 9_455 10 ? Au3 Si1 Si3 0.00(3) 10 10 ? Au3 Si1 Si2 119.65(5) 9_455 17_556 ? Si3 Si1 Si2 119.65(5) 9_455 17_556 ? Au3 Si1 Si2 119.65(5) 10 17_556 ? Si3 Si1 Si2 119.65(5) 10 17_556 ? Au3 Si1 Au2 119.65(5) 9_455 17_556 ? Si3 Si1 Au2 119.65(5) 9_455 17_556 ? Au3 Si1 Au2 119.65(5) 10 17_556 ? Si3 Si1 Au2 119.65(5) 10 17_556 ? Si2 Si1 Au2 0.0 17_556 17_556 ? Au3 Si1 Eu1 68.98(4) 9_455 5_545 ? Si3 Si1 Eu1 68.98(4) 9_455 5_545 ? Au3 Si1 Eu1 68.98(4) 10 5_545 ? Si3 Si1 Eu1 68.98(4) 10 5_545 ? Si2 Si1 Eu1 136.48(3) 17_556 5_545 ? Au2 Si1 Eu1 136.48(3) 17_556 5_545 ? Au3 Si1 Eu1 68.98(4) 9_455 21 ? Si3 Si1 Eu1 68.98(4) 9_455 21 ? Au3 Si1 Eu1 68.98(4) 10 21 ? Si3 Si1 Eu1 68.98(4) 10 21 ? Si2 Si1 Eu1 136.48(3) 17_556 21 ? Au2 Si1 Eu1 136.48(3) 17_556 21 ? Eu1 Si1 Eu1 87.04(6) 5_545 21 ? Au3 Si1 Eu2 136.898(13) 9_455 29_556 ? Si3 Si1 Eu2 136.898(13) 9_455 29_556 ? Au3 Si1 Eu2 68.825(18) 10 29_556 ? Si3 Si1 Eu2 68.825(18) 10 29_556 ? Si2 Si1 Eu2 68.11(3) 17_556 29_556 ? Au2 Si1 Eu2 68.11(3) 17_556 29_556 ? Eu1 Si1 Eu2 137.80(3) 5_545 29_556 ? Eu1 Si1 Eu2 78.457(16) 21 29_556 ? Au3 Si1 Eu2 68.825(18) 9_455 17_556 ? Si3 Si1 Eu2 68.825(18) 9_455 17_556 ? Au3 Si1 Eu2 136.898(13) 10 17_556 ? Si3 Si1 Eu2 136.898(13) 10 17_556 ? Si2 Si1 Eu2 68.11(3) 17_556 17_556 ? Au2 Si1 Eu2 68.11(3) 17_556 17_556 ? Eu1 Si1 Eu2 78.457(16) 5_545 17_556 ? Eu1 Si1 Eu2 137.80(3) 21 17_556 ? Eu2 Si1 Eu2 136.22(7) 29_556 17_556 ? Au3 Si1 Eu2 136.898(13) 9_455 5_545 ? Si3 Si1 Eu2 136.898(13) 9_455 5_545 ? Au3 Si1 Eu2 68.825(18) 10 5_545 ? Si3 Si1 Eu2 68.825(18) 10 5_545 ? Si2 Si1 Eu2 68.11(3) 17_556 5_545 ? Au2 Si1 Eu2 68.11(3) 17_556 5_545 ? Eu1 Si1 Eu2 78.457(16) 5_545 5_545 ? Eu1 Si1 Eu2 137.80(3) 21 5_545 ? Eu2 Si1 Eu2 86.18(3) 29_556 5_545 ? Eu2 Si1 Eu2 77.79(3) 17_556 5_545 ? Au3 Si1 Eu2 68.825(18) 9_455 9_455 ? Si3 Si1 Eu2 68.825(18) 9_455 9_455 ? Au3 Si1 Eu2 136.898(13) 10 9_455 ? Si3 Si1 Eu2 136.898(13) 10 9_455 ? Si2 Si1 Eu2 68.11(3) 17_556 9_455 ? Au2 Si1 Eu2 68.11(3) 17_556 9_455 ? Eu1 Si1 Eu2 137.80(3) 5_545 9_455 ? Eu1 Si1 Eu2 78.457(16) 21 9_455 ? Eu2 Si1 Eu2 77.79(3) 29_556 9_455 ? Eu2 Si1 Eu2 86.18(3) 17_556 9_455 ? Eu2 Si1 Eu2 136.22(7) 5_545 9_455 ? Au3 Au2 Si3 0.00(4) 2 2 ? Au3 Au2 Si3 120.11(4) 2 . ? Si3 Au2 Si3 120.11(4) 2 . ? Au3 Au2 Si1 119.94(2) 2 17_556 ? Si3 Au2 Si1 119.94(2) 2 17_556 ? Si3 Au2 Si1 119.94(2) . 17_556 ? Au3 Au2 Eu2 136.717(7) 2 . ? Si3 Au2 Eu2 136.717(7) 2 . ? Si3 Au2 Eu2 68.648(16) . . ? Si1 Au2 Eu2 68.624(7) 17_556 . ? Au3 Au2 Eu2 68.648(16) 2 13_445 ? Si3 Au2 Eu2 68.648(16) 2 13_445 ? Si3 Au2 Eu2 136.717(8) . 13_445 ? Si1 Au2 Eu2 68.624(7) 17_556 13_445 ? Eu2 Au2 Eu2 137.247(13) . 13_445 ? Au3 Au2 Eu2 68.648(16) 2 21 ? Si3 Au2 Eu2 68.648(16) 2 21 ? Si3 Au2 Eu2 136.717(8) . 21 ? Si1 Au2 Eu2 68.624(7) 17_556 21 ? Eu2 Au2 Eu2 78.123(15) . 21 ? Eu2 Au2 Eu2 86.566(15) 13_445 21 ? Au3 Au2 Eu2 136.717(7) 2 25 ? Si3 Au2 Eu2 136.717(7) 2 25 ? Si3 Au2 Eu2 68.648(16) . 25 ? Si1 Au2 Eu2 68.624(7) 17_556 25 ? Eu2 Au2 Eu2 86.566(15) . 25 ? Eu2 Au2 Eu2 78.123(15) 13_445 25 ? Eu2 Au2 Eu2 137.247(13) 21 25 ? Au3 Au2 Eu1 68.795(16) 2 17 ? Si3 Au2 Eu1 68.795(16) 2 17 ? Si3 Au2 Eu1 68.795(16) . 17 ? Si1 Au2 Eu1 136.439(10) 17_556 17 ? Eu2 Au2 Eu1 137.442(8) . 17 ? Eu2 Au2 Eu1 77.975(13) 13_445 17 ? Eu2 Au2 Eu1 137.442(8) 21 17 ? Eu2 Au2 Eu1 77.975(13) 25 17 ? Au3 Au2 Eu1 68.795(16) 2 . ? Si3 Au2 Eu1 68.795(16) 2 . ? Si3 Au2 Eu1 68.795(16) . . ? Si1 Au2 Eu1 136.439(10) 17_556 . ? Eu2 Au2 Eu1 77.975(13) . . ? Eu2 Au2 Eu1 137.442(8) 13_445 . ? Eu2 Au2 Eu1 77.975(13) 21 . ? Eu2 Au2 Eu1 137.442(8) 25 . ? Eu1 Au2 Eu1 87.12(2) 17 . ? Si1 Si3 Au3 119.65(5) 9_554 18 ? Si1 Si3 Si3 119.65(5) 9_554 18 ? Au3 Si3 Si3 0.0 18 18 ? Si1 Si3 Au2 120.40(6) 9_554 . ? Au3 Si3 Au2 119.94(2) 18 . ? Si3 Si3 Au2 119.94(2) 18 . ? Si1 Si3 Eu1 68.41(4) 9_554 13_545 ? Au3 Si3 Eu1 68.690(12) 18 13_545 ? Si3 Si3 Eu1 68.690(12) 18 13_545 ? Au2 Si3 Eu1 136.689(14) . 13_545 ? Si1 Si3 Eu1 68.41(4) 9_554 29 ? Au3 Si3 Eu1 68.690(12) 18 29 ? Si3 Si3 Eu1 68.690(12) 18 29 ? Au2 Si3 Eu1 136.689(14) . 29 ? Eu1 Si3 Eu1 86.62(3) 13_545 29 ? Si1 Si3 Eu2 69.11(4) 9_554 . ? Au3 Si3 Eu2 136.804(11) 18 . ? Si3 Si3 Eu2 136.804(11) 18 . ? Au2 Si3 Eu2 68.408(17) . . ? Eu1 Si3 Eu2 137.51(3) 13_545 . ? Eu1 Si3 Eu2 78.369(16) 29 . ? Si1 Si3 Eu2 69.11(4) 9_554 25 ? Au3 Si3 Eu2 136.804(11) 18 25 ? Si3 Si3 Eu2 136.804(11) 18 25 ? Au2 Si3 Eu2 68.408(17) . 25 ? Eu1 Si3 Eu2 78.369(16) 13_545 25 ? Eu1 Si3 Eu2 137.51(3) 29 25 ? Eu2 Si3 Eu2 86.39(2) . 25 ? Si1 Si3 Eu1 136.590(14) 9_554 17 ? Au3 Si3 Eu1 68.978(12) 18 17 ? Si3 Si3 Eu1 68.978(12) 18 17 ? Au2 Si3 Eu1 68.39(2) . 17 ? Eu1 Si3 Eu1 78.256(16) 13_545 17 ? Eu1 Si3 Eu1 137.67(2) 29 17 ? Eu2 Si3 Eu1 136.80(3) . 17 ? Eu2 Si3 Eu1 77.769(16) 25 17 ? Si1 Si3 Eu1 136.590(14) 9_554 . ? Au3 Si3 Eu1 68.978(12) 18 . ? Si3 Si3 Eu1 68.978(12) 18 . ? Au2 Si3 Eu1 68.39(2) . . ? Eu1 Si3 Eu1 137.67(2) 13_545 . ? Eu1 Si3 Eu1 78.256(16) 29 . ? Eu2 Si3 Eu1 77.769(16) . . ? Eu2 Si3 Eu1 136.79(3) 25 . ? Eu1 Si3 Eu1 86.82(3) 17 . ? _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 45.58 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 8.195 _refine_diff_density_min -7.414 _refine_diff_density_rms 0.663 _database_code_depnum_ccdc_archive 'CCDC 945226' ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_Yb2AuSi3 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'Au0.98 Si3.02 Yb2' _chemical_formula_weight 624.15 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 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 Orthorhombic _symmetry_space_group_name_H-M Fddd loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+3/4, -y+3/4, z' '-x+3/4, y, -z+3/4' 'x, -y+3/4, -z+3/4' 'x, y+1/2, z+1/2' '-x+3/4, -y+5/4, z+1/2' '-x+3/4, y+1/2, -z+5/4' 'x, -y+5/4, -z+5/4' 'x+1/2, y, z+1/2' '-x+5/4, -y+3/4, z+1/2' '-x+5/4, y, -z+5/4' 'x+1/2, -y+3/4, -z+5/4' 'x+1/2, y+1/2, z' '-x+5/4, -y+5/4, z' '-x+5/4, y+1/2, -z+3/4' 'x+1/2, -y+5/4, -z+3/4' '-x, -y, -z' 'x-3/4, y-3/4, -z' 'x-3/4, -y, z-3/4' '-x, y-3/4, z-3/4' '-x, -y+1/2, -z+1/2' 'x-3/4, y-1/4, -z+1/2' 'x-3/4, -y+1/2, z-1/4' '-x, y-1/4, z-1/4' '-x+1/2, -y, -z+1/2' 'x-1/4, y-3/4, -z+1/2' 'x-1/4, -y, z-1/4' '-x+1/2, y-3/4, z-1/4' '-x+1/2, -y+1/2, -z' 'x-1/4, y-1/4, -z' 'x-1/4, -y+1/2, z-3/4' '-x+1/2, y-1/4, z-3/4' _cell_length_a 8.2003(16) _cell_length_b 14.187(3) _cell_length_c 16.869(3) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 1962.5(7) _cell_formula_units_Z 16 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 14628 _cell_measurement_theta_min 3.8 _cell_measurement_theta_max 45.5 _exptl_crystal_description rod _exptl_crystal_colour metallic _exptl_crystal_size_max 0.12 _exptl_crystal_size_mid 0.05 _exptl_crystal_size_min 0.08 _exptl_crystal_density_meas 8.49 _exptl_crystal_density_diffrn 8.450 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 4174 _exptl_absorpt_coefficient_mu 68.181 _exptl_absorpt_correction_type analytical _exptl_absorpt_correction_T_min 0.000 _exptl_absorpt_correction_T_max 0.004 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'SuperNova (Mo) X-ray Source' _diffrn_radiation_monochromator mirror _diffrn_measurement_device_type 'SuperNova, Dual, Cu at zero, Atlas' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean 10.3620 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 14628 _diffrn_reflns_av_R_equivalents 0.0637 _diffrn_reflns_av_sigmaI/netI 0.0400 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -28 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -33 _diffrn_reflns_limit_l_max 33 _diffrn_reflns_theta_min 3.75 _diffrn_reflns_theta_max 45.52 _reflns_number_total 2092 _reflns_number_gt 1313 _reflns_threshold_expression >2\s(I) _computing_data_collection ; CrysAlisPro, Agilent Technologies, Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET) (compiled Sep 14 2012,17:21:16) ; _computing_cell_refinement ; CrysAlisPro, Agilent Technologies, Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET) (compiled Sep 14 2012,17:21:16) ; _computing_data_reduction ; CrysAlisPro, Agilent Technologies, Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET) (compiled Sep 14 2012,17:21:16) ; _computing_structure_solution ? _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _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^ > 2\s(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^)+(0.0333P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens . _refine_ls_hydrogen_treatment . _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.000021(5) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_number_reflns 2092 _refine_ls_number_parameters 34 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0793 _refine_ls_R_factor_gt 0.0433 _refine_ls_wR_factor_ref 0.1017 _refine_ls_wR_factor_gt 0.0880 _refine_ls_goodness_of_fit_ref 1.034 _refine_ls_restrained_S_all 1.034 _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 Yb1 Yb 0.1250 0.1250 0.000484(15) 0.00771(10) Uani 1 2 d S . . Yb2 Yb 0.1250 0.1250 0.500283(15) 0.00796(10) Uani 1 2 d S . . Au1 Au 0.1250 0.45825(2) 0.1250 0.00784(9) Uani 0.773(3) 2 d SP . . Si1 Si 0.1250 0.45825(2) 0.1250 0.00784(9) Uani 0.227(3) 2 d SP . . Au2 Au 0.1250 0.29038(8) 0.1250 0.0050(4) Uani 0.081(2) 2 d SP . . Si2 Si 0.1250 0.29038(8) 0.1250 0.0050(4) Uani 0.919(2) 2 d SP . . Au3 Au -0.12766(10) 0.54225(7) 0.12486(6) 0.0063(3) Uani 0.064(2) 1 d P . . Si3 Si -0.12766(10) 0.54225(7) 0.12486(6) 0.0063(3) Uani 0.936(2) 1 d P . . 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 Yb1 0.00785(14) 0.00805(14) 0.00722(14) 0.000 0.000 0.00102(17) Yb2 0.00849(14) 0.00813(15) 0.00727(14) 0.000 0.000 0.00068(18) Au1 0.00619(13) 0.00615(13) 0.01119(15) 0.000 0.0008(2) 0.000 Si1 0.00619(13) 0.00615(13) 0.01119(15) 0.000 0.0008(2) 0.000 Au2 0.0028(5) 0.0021(5) 0.0099(6) 0.000 -0.0020(9) 0.000 Si2 0.0028(5) 0.0021(5) 0.0099(6) 0.000 -0.0020(9) 0.000 Au3 0.0045(5) 0.0033(5) 0.0111(5) -0.0002(3) 0.0022(10) -0.0012(2) Si3 0.0045(5) 0.0033(5) 0.0111(5) -0.0002(3) 0.0022(10) -0.0012(2) _geom_special_details ; All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell s.u.'s are taken into account individually in the estimation of s.u.'s in distances, angles and torsion angles; correlations between s.u.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell s.u.'s is used for estimating s.u.'s 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 Yb1 Si3 3.1455(10) 13_545 ? Yb1 Au3 3.1455(10) 13_545 ? Yb1 Si3 3.1455(10) 2_455 ? Yb1 Au3 3.1455(10) 2_455 ? Yb1 Si3 3.1487(10) 12_554 ? Yb1 Au3 3.1487(10) 12_554 ? Yb1 Si3 3.1487(10) 7_444 ? Yb1 Au3 3.1487(10) 7_444 ? Yb1 Au2 3.1491(10) . ? Yb1 Si2 3.1491(10) 14_445 ? Yb1 Au2 3.1491(10) 14_445 ? Yb2 Si1 3.1659(5) 10_455 ? Yb2 Au1 3.1659(5) 10_455 ? Yb2 Si1 3.1659(5) 5_545 ? Yb2 Au1 3.1659(5) 5_545 ? Yb2 Si1 3.1724(4) 21 ? Yb2 Au1 3.1724(4) 21 ? Yb2 Si1 3.1724(4) 22_655 ? Yb2 Au1 3.1724(4) 22_655 ? Yb2 Si3 3.1760(11) 21 ? Yb2 Au3 3.1760(11) 21 ? Yb2 Si3 3.1760(11) 22_655 ? Yb2 Au3 3.1760(11) 22_655 ? Au1 Au2 2.3816(14) . ? Au1 Si3 2.3901(10) 11_454 ? Au1 Au3 2.3901(10) 11_454 ? Au1 Au3 2.3901(10) . ? Au1 Yb2 3.1659(5) 15_455 ? Au1 Yb2 3.1659(5) 5_554 ? Au1 Yb2 3.1724(4) 21 ? Au1 Yb2 3.1724(4) 23_655 ? Au1 Yb1 3.1747(4) 29 ? Au1 Yb1 3.1747(4) 31_556 ? Au2 Si3 2.3427(12) 2_455 ? Au2 Au3 2.3427(12) 2_455 ? Au2 Si3 2.3427(12) 12_554 ? Au2 Au3 2.3427(12) 12_554 ? Au2 Yb1 3.1491(10) 11_454 ? Au2 Yb2 3.1797(6) 23_655 ? Au2 Yb2 3.1797(6) 21 ? Au2 Yb1 3.1820(6) 31_556 ? Au2 Yb1 3.1820(6) 29 ? Au3 Si2 2.3427(12) 2_455 ? Au3 Au2 2.3427(12) 2_455 ? Au3 Si3 2.348(2) 8_554 ? Au3 Au3 2.348(2) 8_554 ? Au3 Yb1 3.1455(10) 13_455 ? Au3 Yb1 3.1487(10) 7_454 ? Au3 Yb2 3.1760(11) 21 ? Au3 Yb2 3.1761(10) 5_554 ? Au3 Yb2 3.1792(10) 15_455 ? Au3 Yb1 3.1814(11) 31_556 ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag Si3 Yb1 Au3 0.00(4) 13_545 13_545 ? Si3 Yb1 Si3 96.33(4) 13_545 2_455 ? Au3 Yb1 Si3 96.33(4) 13_545 2_455 ? Si3 Yb1 Au3 96.33(4) 13_545 2_455 ? Au3 Yb1 Au3 96.33(4) 13_545 2_455 ? Si3 Yb1 Au3 0.00(3) 2_455 2_455 ? Si3 Yb1 Si3 43.81(4) 13_545 12_554 ? Au3 Yb1 Si3 43.81(4) 13_545 12_554 ? Si3 Yb1 Si3 80.26(3) 2_455 12_554 ? Au3 Yb1 Si3 80.26(3) 2_455 12_554 ? Si3 Yb1 Au3 43.81(4) 13_545 12_554 ? Au3 Yb1 Au3 43.81(4) 13_545 12_554 ? Si3 Yb1 Au3 80.26(3) 2_455 12_554 ? Au3 Yb1 Au3 80.26(3) 2_455 12_554 ? Si3 Yb1 Au3 0.00(4) 12_554 12_554 ? Si3 Yb1 Si3 80.26(3) 13_545 7_444 ? Au3 Yb1 Si3 80.26(3) 13_545 7_444 ? Si3 Yb1 Si3 43.81(4) 2_455 7_444 ? Au3 Yb1 Si3 43.81(4) 2_455 7_444 ? Si3 Yb1 Si3 96.20(4) 12_554 7_444 ? Au3 Yb1 Si3 96.20(4) 12_554 7_444 ? Si3 Yb1 Au3 80.26(3) 13_545 7_444 ? Au3 Yb1 Au3 80.26(3) 13_545 7_444 ? Si3 Yb1 Au3 43.81(4) 2_455 7_444 ? Au3 Yb1 Au3 43.81(4) 2_455 7_444 ? Si3 Yb1 Au3 96.20(4) 12_554 7_444 ? Au3 Yb1 Au3 96.20(4) 12_554 7_444 ? Si3 Yb1 Au3 0.00(5) 7_444 7_444 ? Si3 Yb1 Au2 80.40(2) 13_545 . ? Au3 Yb1 Au2 80.40(2) 13_545 . ? Si3 Yb1 Au2 43.70(2) 2_455 . ? Au3 Yb1 Au2 43.70(2) 2_455 . ? Si3 Yb1 Au2 43.68(2) 12_554 . ? Au3 Yb1 Au2 43.68(2) 12_554 . ? Si3 Yb1 Au2 80.35(2) 7_444 . ? Au3 Yb1 Au2 80.35(2) 7_444 . ? Si3 Yb1 Si2 43.70(2) 13_545 14_445 ? Au3 Yb1 Si2 43.70(2) 13_545 14_445 ? Si3 Yb1 Si2 80.40(2) 2_455 14_445 ? Au3 Yb1 Si2 80.40(2) 2_455 14_445 ? Si3 Yb1 Si2 80.35(2) 12_554 14_445 ? Au3 Yb1 Si2 80.35(2) 12_554 14_445 ? Si3 Yb1 Si2 43.68(2) 7_444 14_445 ? Au3 Yb1 Si2 43.68(2) 7_444 14_445 ? Au2 Yb1 Si2 96.33(3) . 14_445 ? Si3 Yb1 Au2 43.70(2) 13_545 14_445 ? Au3 Yb1 Au2 43.70(2) 13_545 14_445 ? Si3 Yb1 Au2 80.40(2) 2_455 14_445 ? Au3 Yb1 Au2 80.40(2) 2_455 14_445 ? Si3 Yb1 Au2 80.35(2) 12_554 14_445 ? Au3 Yb1 Au2 80.35(2) 12_554 14_445 ? Si3 Yb1 Au2 43.68(2) 7_444 14_445 ? Au3 Yb1 Au2 43.68(2) 7_444 14_445 ? Au2 Yb1 Au2 96.33(3) . 14_445 ? Si2 Yb1 Au2 0.00(3) 14_445 14_445 ? Si1 Yb2 Au1 0.0 10_455 10_455 ? Si1 Yb2 Si1 96.706(19) 10_455 5_545 ? Au1 Yb2 Si1 96.706(19) 10_455 5_545 ? Si1 Yb2 Au1 96.706(19) 10_455 5_545 ? Au1 Yb2 Au1 96.706(19) 10_455 5_545 ? Si1 Yb2 Au1 0.000(8) 5_545 5_545 ? Si1 Yb2 Si1 136.129(8) 10_455 21 ? Au1 Yb2 Si1 136.129(8) 10_455 21 ? Si1 Yb2 Si1 99.469(12) 5_545 21 ? Au1 Yb2 Si1 99.469(12) 5_545 21 ? Si1 Yb2 Au1 136.129(8) 10_455 21 ? Au1 Yb2 Au1 136.129(8) 10_455 21 ? Si1 Yb2 Au1 99.469(12) 5_545 21 ? Au1 Yb2 Au1 99.469(12) 5_545 21 ? Si1 Yb2 Au1 0.000(11) 21 21 ? Si1 Yb2 Si1 99.469(12) 10_455 22_655 ? Au1 Yb2 Si1 99.469(12) 10_455 22_655 ? Si1 Yb2 Si1 136.129(8) 5_545 22_655 ? Au1 Yb2 Si1 136.129(8) 5_545 22_655 ? Si1 Yb2 Si1 96.453(16) 21 22_655 ? Au1 Yb2 Si1 96.453(16) 21 22_655 ? Si1 Yb2 Au1 99.469(12) 10_455 22_655 ? Au1 Yb2 Au1 99.469(12) 10_455 22_655 ? Si1 Yb2 Au1 136.129(8) 5_545 22_655 ? Au1 Yb2 Au1 136.129(8) 5_545 22_655 ? Si1 Yb2 Au1 96.453(16) 21 22_655 ? Au1 Yb2 Au1 96.453(16) 21 22_655 ? Si1 Yb2 Au1 0.0 22_655 22_655 ? Si1 Yb2 Si3 179.607(15) 10_455 21 ? Au1 Yb2 Si3 179.607(15) 10_455 21 ? Si1 Yb2 Si3 83.31(2) 5_545 21 ? Au1 Yb2 Si3 83.31(2) 5_545 21 ? Si1 Yb2 Si3 44.233(18) 21 21 ? Au1 Yb2 Si3 44.233(18) 21 21 ? Si1 Yb2 Si3 80.26(2) 22_655 21 ? Au1 Yb2 Si3 80.26(2) 22_655 21 ? Si1 Yb2 Au3 179.607(15) 10_455 21 ? Au1 Yb2 Au3 179.607(15) 10_455 21 ? Si1 Yb2 Au3 83.31(2) 5_545 21 ? Au1 Yb2 Au3 83.31(2) 5_545 21 ? Si1 Yb2 Au3 44.233(18) 21 21 ? Au1 Yb2 Au3 44.233(18) 21 21 ? Si1 Yb2 Au3 80.26(2) 22_655 21 ? Au1 Yb2 Au3 80.26(2) 22_655 21 ? Si3 Yb2 Au3 0.00(2) 21 21 ? Si1 Yb2 Si3 83.31(2) 10_455 22_655 ? Au1 Yb2 Si3 83.31(2) 10_455 22_655 ? Si1 Yb2 Si3 179.607(15) 5_545 22_655 ? Au1 Yb2 Si3 179.607(15) 5_545 22_655 ? Si1 Yb2 Si3 80.26(2) 21 22_655 ? Au1 Yb2 Si3 80.26(2) 21 22_655 ? Si1 Yb2 Si3 44.233(18) 22_655 22_655 ? Au1 Yb2 Si3 44.233(18) 22_655 22_655 ? Si3 Yb2 Si3 96.68(4) 21 22_655 ? Au3 Yb2 Si3 96.68(4) 21 22_655 ? Si1 Yb2 Au3 83.31(2) 10_455 22_655 ? Au1 Yb2 Au3 83.31(2) 10_455 22_655 ? Si1 Yb2 Au3 179.607(15) 5_545 22_655 ? Au1 Yb2 Au3 179.607(15) 5_545 22_655 ? Si1 Yb2 Au3 80.26(2) 21 22_655 ? Au1 Yb2 Au3 80.26(2) 21 22_655 ? Si1 Yb2 Au3 44.233(18) 22_655 22_655 ? Au1 Yb2 Au3 44.233(18) 22_655 22_655 ? Si3 Yb2 Au3 96.68(4) 21 22_655 ? Au3 Yb2 Au3 96.68(4) 21 22_655 ? Si3 Yb2 Au3 0.00(4) 22_655 22_655 ? Au2 Au1 Si3 119.91(3) . 11_454 ? Au2 Au1 Au3 119.91(3) . 11_454 ? Si3 Au1 Au3 0.00(6) 11_454 11_454 ? Au2 Au1 Au3 119.91(3) . . ? Si3 Au1 Au3 120.19(5) 11_454 . ? Au3 Au1 Au3 120.19(5) 11_454 . ? Au2 Au1 Yb2 138.353(10) . 15_455 ? Si3 Au1 Yb2 68.08(3) 11_454 15_455 ? Au3 Au1 Yb2 68.08(3) 11_454 15_455 ? Au3 Au1 Yb2 68.17(3) . 15_455 ? Au2 Au1 Yb2 138.353(10) . 5_554 ? Si3 Au1 Yb2 68.17(3) 11_454 5_554 ? Au3 Au1 Yb2 68.17(3) 11_454 5_554 ? Au3 Au1 Yb2 68.08(3) . 5_554 ? Yb2 Au1 Yb2 83.294(19) 15_455 5_554 ? Au2 Au1 Yb2 68.144(7) . 21 ? Si3 Au1 Yb2 138.28(2) 11_454 21 ? Au3 Au1 Yb2 138.28(2) 11_454 21 ? Au3 Au1 Yb2 67.96(3) . 21 ? Yb2 Au1 Yb2 136.129(8) 15_455 21 ? Yb2 Au1 Yb2 80.531(12) 5_554 21 ? Au2 Au1 Yb2 68.144(7) . 23_655 ? Si3 Au1 Yb2 67.96(3) 11_454 23_655 ? Au3 Au1 Yb2 67.96(3) 11_454 23_655 ? Au3 Au1 Yb2 138.28(2) . 23_655 ? Yb2 Au1 Yb2 80.531(12) 15_455 23_655 ? Yb2 Au1 Yb2 136.129(8) 5_554 23_655 ? Yb2 Au1 Yb2 136.287(14) 21 23_655 ? Au2 Au1 Yb1 68.160(7) . 29 ? Si3 Au1 Yb1 68.06(3) 11_454 29 ? Au3 Au1 Yb1 68.06(3) 11_454 29 ? Au3 Au1 Yb1 138.12(2) . 29 ? Yb2 Au1 Yb1 136.145(8) 15_455 29 ? Yb2 Au1 Yb1 80.496(12) 5_554 29 ? Yb2 Au1 Yb1 80.480(15) 21 29 ? Yb2 Au1 Yb1 83.593(16) 23_655 29 ? Au2 Au1 Yb1 68.160(7) . 31_556 ? Si3 Au1 Yb1 138.12(2) 11_454 31_556 ? Au3 Au1 Yb1 138.12(2) 11_454 31_556 ? Au3 Au1 Yb1 68.06(3) . 31_556 ? Yb2 Au1 Yb1 80.496(12) 15_455 31_556 ? Yb2 Au1 Yb1 136.145(8) 5_554 31_556 ? Yb2 Au1 Yb1 83.593(16) 21 31_556 ? Yb2 Au1 Yb1 80.480(15) 23_655 31_556 ? Yb1 Au1 Yb1 136.320(14) 29 31_556 ? Si3 Au2 Au3 0.00(7) 2_455 2_455 ? Si3 Au2 Si3 119.95(8) 2_455 12_554 ? Au3 Au2 Si3 119.95(8) 2_455 12_554 ? Si3 Au2 Au3 119.95(8) 2_455 12_554 ? Au3 Au2 Au3 119.95(8) 2_455 12_554 ? Si3 Au2 Au3 0.00(6) 12_554 12_554 ? Si3 Au2 Au1 120.02(4) 2_455 . ? Au3 Au2 Au1 120.02(4) 2_455 . ? Si3 Au2 Au1 120.02(4) 12_554 . ? Au3 Au2 Au1 120.02(4) 12_554 . ? Si3 Au2 Yb1 68.07(4) 2_455 . ? Au3 Au2 Yb1 68.07(4) 2_455 . ? Si3 Au2 Yb1 68.15(4) 12_554 . ? Au3 Au2 Yb1 68.15(4) 12_554 . ? Au1 Au2 Yb1 138.163(17) . . ? Si3 Au2 Yb1 68.15(4) 2_455 11_454 ? Au3 Au2 Yb1 68.15(4) 2_455 11_454 ? Si3 Au2 Yb1 68.07(4) 12_554 11_454 ? Au3 Au2 Yb1 68.07(4) 12_554 11_454 ? Au1 Au2 Yb1 138.163(17) . 11_454 ? Yb1 Au2 Yb1 83.67(3) . 11_454 ? Si3 Au2 Yb2 138.40(3) 2_455 23_655 ? Au3 Au2 Yb2 138.40(3) 2_455 23_655 ? Si3 Au2 Yb2 68.29(3) 12_554 23_655 ? Au3 Au2 Yb2 68.29(3) 12_554 23_655 ? Au1 Au2 Yb2 67.82(2) . 23_655 ? Yb1 Au2 Yb2 136.44(2) . 23_655 ? Yb1 Au2 Yb2 80.675(14) 11_454 23_655 ? Si3 Au2 Yb2 68.29(3) 2_455 21 ? Au3 Au2 Yb2 68.29(3) 2_455 21 ? Si3 Au2 Yb2 138.40(3) 12_554 21 ? Au3 Au2 Yb2 138.40(3) 12_554 21 ? Au1 Au2 Yb2 67.82(2) . 21 ? Yb1 Au2 Yb2 80.675(14) . 21 ? Yb1 Au2 Yb2 136.44(2) 11_454 21 ? Yb2 Au2 Yb2 135.63(4) 23_655 21 ? Si3 Au2 Yb1 68.39(3) 2_455 31_556 ? Au3 Au2 Yb1 68.39(3) 2_455 31_556 ? Si3 Au2 Yb1 138.24(3) 12_554 31_556 ? Au3 Au2 Yb1 138.24(3) 12_554 31_556 ? Au1 Au2 Yb1 67.83(2) . 31_556 ? Yb1 Au2 Yb1 136.45(2) . 31_556 ? Yb1 Au2 Yb1 80.641(13) 11_454 31_556 ? Yb2 Au2 Yb1 80.26(2) 23_655 31_556 ? Yb2 Au2 Yb1 83.36(2) 21 31_556 ? Si3 Au2 Yb1 138.24(3) 2_455 29 ? Au3 Au2 Yb1 138.24(3) 2_455 29 ? Si3 Au2 Yb1 68.39(3) 12_554 29 ? Au3 Au2 Yb1 68.39(3) 12_554 29 ? Au1 Au2 Yb1 67.83(2) . 29 ? Yb1 Au2 Yb1 80.641(13) . 29 ? Yb1 Au2 Yb1 136.45(2) 11_454 29 ? Yb2 Au2 Yb1 83.36(2) 23_655 29 ? Yb2 Au2 Yb1 80.26(2) 21 29 ? Yb1 Au2 Yb1 135.67(4) 31_556 29 ? Si2 Au3 Au2 0.00(5) 2_455 2_455 ? Si2 Au3 Si3 120.02(4) 2_455 8_554 ? Au2 Au3 Si3 120.02(4) 2_455 8_554 ? Si2 Au3 Au3 120.02(4) 2_455 8_554 ? Au2 Au3 Au3 120.02(4) 2_455 8_554 ? Si3 Au3 Au3 0.00(5) 8_554 8_554 ? Si2 Au3 Au1 120.07(6) 2_455 . ? Au2 Au3 Au1 120.07(6) 2_455 . ? Si3 Au3 Au1 119.91(3) 8_554 . ? Au3 Au3 Au1 119.91(3) 8_554 . ? Si2 Au3 Yb1 68.23(3) 2_455 13_455 ? Au2 Au3 Yb1 68.23(3) 2_455 13_455 ? Si3 Au3 Yb1 68.17(3) 8_554 13_455 ? Au3 Au3 Yb1 68.17(3) 8_554 13_455 ? Au1 Au3 Yb1 138.22(4) . 13_455 ? Si2 Au3 Yb1 68.17(3) 2_455 7_454 ? Au2 Au3 Yb1 68.17(3) 2_455 7_454 ? Si3 Au3 Yb1 68.02(3) 8_554 7_454 ? Au3 Au3 Yb1 68.02(3) 8_554 7_454 ? Au1 Au3 Yb1 138.04(4) . 7_454 ? Yb1 Au3 Yb1 83.74(3) 13_455 7_454 ? Si2 Au3 Yb2 68.46(3) 2_455 21 ? Au2 Au3 Yb2 68.46(3) 2_455 21 ? Si3 Au3 Yb2 138.45(6) 8_554 21 ? Au3 Au3 Yb2 138.45(6) 8_554 21 ? Au1 Au3 Yb2 67.80(3) . 21 ? Yb1 Au3 Yb2 80.79(2) 13_455 21 ? Yb1 Au3 Yb2 136.63(3) 7_454 21 ? Si2 Au3 Yb2 138.63(4) 2_455 5_554 ? Au2 Au3 Yb2 138.63(4) 2_455 5_554 ? Si3 Au3 Yb2 68.39(3) 8_554 5_554 ? Au3 Au3 Yb2 68.39(3) 8_554 5_554 ? Au1 Au3 Yb2 67.63(2) . 5_554 ? Yb1 Au3 Yb2 80.87(3) 13_455 5_554 ? Yb1 Au3 Yb2 136.41(4) 7_454 5_554 ? Yb2 Au3 Yb2 80.32(2) 21 5_554 ? Si2 Au3 Yb2 138.45(4) 2_455 15_455 ? Au2 Au3 Yb2 138.45(4) 2_455 15_455 ? Si3 Au3 Yb2 68.25(3) 8_554 15_455 ? Au3 Au3 Yb2 68.25(3) 8_554 15_455 ? Au1 Au3 Yb2 67.58(2) . 15_455 ? Yb1 Au3 Yb2 136.41(4) 13_455 15_455 ? Yb1 Au3 Yb2 80.77(3) 7_454 15_455 ? Yb2 Au3 Yb2 135.38(3) 21 15_455 ? Yb2 Au3 Yb2 82.92(3) 5_554 15_455 ? Si2 Au3 Yb1 68.41(3) 2_455 31_556 ? Au2 Au3 Yb1 68.41(3) 2_455 31_556 ? Si3 Au3 Yb1 138.11(6) 8_554 31_556 ? Au3 Au3 Yb1 138.11(6) 8_554 31_556 ? Au1 Au3 Yb1 67.76(3) . 31_556 ? Yb1 Au3 Yb1 136.64(3) 13_455 31_556 ? Yb1 Au3 Yb1 80.66(2) 7_454 31_556 ? Yb2 Au3 Yb1 83.43(3) 21 31_556 ? Yb2 Au3 Yb1 135.40(3) 5_554 31_556 ? Yb2 Au3 Yb1 80.19(2) 15_455 31_556 ? _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 45.52 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 9.737 _refine_diff_density_min -6.506 _refine_diff_density_rms 0.699 #===END _database_code_depnum_ccdc_archive 'CCDC 945227'