data_global _journal_coden_Cambridge 1145 loop_ _publ_author_name 'Guch, Mykhailo' 'Assoud, Abdeljalil' 'Kleinke, Holger' _publ_contact_author_name 'Kleinke, Holger' _publ_contact_author_email kleinke@uwaterloo.ca _publ_section_title ; Crystal structure and physical properties of the new silicide Hf4CuSi4 with planar CuSi4 rectangles ; # Attachment '- Hf4CuSi4.cif' data_Hf4CuSi4 _database_code_depnum_ccdc_archive 'CCDC 762386' #TrackingRef '- Hf4CuSi4.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'Cu Hf4 Si4' _chemical_formula_weight 889.86 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' Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Hf Hf -0.5830 6.1852 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M C2/m loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z' '-x, -y, -z' 'x, -y, z' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z' _cell_length_a 9.6945(8) _cell_length_b 3.7498(3) _cell_length_c 8.6531(7) _cell_angle_alpha 90.00 _cell_angle_beta 109.9120(10) _cell_angle_gamma 90.00 _cell_volume 295.76(4) _cell_formula_units_Z 2 _cell_measurement_temperature 296(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description needle _exptl_crystal_colour silver _exptl_crystal_size_max 0.10 _exptl_crystal_size_mid 0.01 _exptl_crystal_size_min 0.005 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 9.992 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 746 _exptl_absorpt_coefficient_mu 74.129 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.369 _exptl_absorpt_correction_T_max 0.746 _exptl_absorpt_process_details SADABS _exptl_special_details ; ? ; _diffrn_ambient_temperature 296(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 ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 1166 _diffrn_reflns_av_R_equivalents 0.0155 _diffrn_reflns_av_sigmaI/netI 0.0203 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -5 _diffrn_reflns_limit_k_max 5 _diffrn_reflns_limit_l_min -12 _diffrn_reflns_limit_l_max 12 _diffrn_reflns_theta_min 4.32 _diffrn_reflns_theta_max 30.51 _reflns_number_total 510 _reflns_number_gt 500 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _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^)+(0.0302P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens none _refine_ls_hydrogen_treatment none _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.0062(3) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_number_reflns 510 _refine_ls_number_parameters 30 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0211 _refine_ls_R_factor_gt 0.0207 _refine_ls_wR_factor_ref 0.0526 _refine_ls_wR_factor_gt 0.0522 _refine_ls_goodness_of_fit_ref 1.228 _refine_ls_restrained_S_all 1.228 _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 Hf1 Hf 0.10824(3) 0.0000 0.38100(4) 0.00429(14) Uani 1 2 d S . . Hf2 Hf 0.75394(3) 0.0000 0.15803(4) 0.00429(14) Uani 1 2 d S . . Cu1 Cu 0.0000 0.0000 0.0000 0.0068(3) Uani 1 4 d S . . Si1 Si 0.3840(2) 0.0000 0.3865(3) 0.0033(4) Uani 1 2 d S . . Si2 Si 0.4622(2) 0.0000 0.1497(3) 0.0029(4) 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 Hf1 0.00236(19) 0.0059(2) 0.00462(19) 0.000 0.00123(13) 0.000 Hf2 0.00239(19) 0.0057(2) 0.00469(19) 0.000 0.00106(13) 0.000 Cu1 0.0081(6) 0.0056(6) 0.0078(6) 0.000 0.0043(5) 0.000 Si1 0.0021(9) 0.0041(10) 0.0035(9) 0.000 0.0008(7) 0.000 Si2 0.0016(9) 0.0032(10) 0.0033(9) 0.000 0.0002(7) 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 Hf1 Si1 2.658(2) . ? Hf1 Si1 2.7323(16) 7_556 ? Hf1 Si1 2.7323(16) 7_546 ? Hf1 Si2 2.7562(16) 3_445 ? Hf1 Si2 2.7562(16) 3_455 ? Hf1 Si1 2.8832(16) 3_445 ? Hf1 Si1 2.8832(16) 3_455 ? Hf1 Cu1 3.1006(4) . ? Hf1 Hf2 3.3176(5) 1_455 ? Hf1 Hf2 3.3300(4) 3_445 ? Hf1 Hf2 3.3300(4) 3_455 ? Hf1 Hf1 3.3846(6) 7_556 ? Hf2 Si1 2.7048(16) 3 ? Hf2 Si1 2.7048(16) 3_545 ? Hf2 Si2 2.771(2) 5_655 ? Hf2 Si2 2.7739(16) 3 ? Hf2 Si2 2.7739(15) 3_545 ? Hf2 Si2 2.805(2) . ? Hf2 Cu1 3.0253(3) 3_545 ? Hf2 Cu1 3.0253(3) 3 ? Hf2 Cu1 3.1276(4) 1_655 ? Hf2 Hf2 3.2952(5) 7_645 ? Hf2 Hf2 3.2952(5) 7_655 ? Hf2 Hf1 3.3176(5) 1_655 ? Cu1 Si2 2.3771(13) 3_455 ? Cu1 Si2 2.3771(13) 7_545 ? Cu1 Si2 2.3771(13) 3_445 ? Cu1 Si2 2.3771(13) 7 ? Cu1 Hf2 3.0253(3) 7_545 ? Cu1 Hf2 3.0253(3) 3_455 ? Cu1 Hf2 3.0253(3) 3_445 ? Cu1 Hf2 3.0253(3) 7 ? Cu1 Hf1 3.1006(4) 5 ? Cu1 Hf2 3.1276(4) 5_655 ? Cu1 Hf2 3.1276(4) 1_455 ? Si1 Si2 2.415(3) . ? Si1 Si1 2.430(5) 5_656 ? Si1 Hf2 2.7048(16) 3_445 ? Si1 Hf2 2.7048(16) 3_455 ? Si1 Hf1 2.7323(16) 7_556 ? Si1 Hf1 2.7323(16) 7_546 ? Si1 Hf1 2.8832(16) 3 ? Si1 Hf1 2.8832(16) 3_545 ? Si2 Cu1 2.3771(13) 3_545 ? Si2 Cu1 2.3771(13) 3 ? Si2 Hf1 2.7562(16) 3 ? Si2 Hf1 2.7562(16) 3_545 ? Si2 Hf2 2.771(2) 5_655 ? Si2 Hf2 2.7739(15) 3_445 ? Si2 Hf2 2.7739(16) 3_455 ? 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 Hf1 Si1 102.22(5) . 7_556 ? Si1 Hf1 Si1 102.22(5) . 7_546 ? Si1 Hf1 Si1 86.66(6) 7_556 7_546 ? Si1 Hf1 Si2 106.14(5) . 3_445 ? Si1 Hf1 Si2 151.64(7) 7_556 3_445 ? Si1 Hf1 Si2 86.93(5) 7_546 3_445 ? Si1 Hf1 Si2 106.14(5) . 3_455 ? Si1 Hf1 Si2 86.93(5) 7_556 3_455 ? Si1 Hf1 Si2 151.64(7) 7_546 3_455 ? Si2 Hf1 Si2 85.72(6) 3_445 3_455 ? Si1 Hf1 Si1 139.39(3) . 3_445 ? Si1 Hf1 Si1 105.42(3) 7_556 3_445 ? Si1 Hf1 Si1 51.20(8) 7_546 3_445 ? Si2 Hf1 Si1 50.65(6) 3_445 3_445 ? Si2 Hf1 Si1 104.51(5) 3_455 3_445 ? Si1 Hf1 Si1 139.39(3) . 3_455 ? Si1 Hf1 Si1 51.20(8) 7_556 3_455 ? Si1 Hf1 Si1 105.42(3) 7_546 3_455 ? Si2 Hf1 Si1 104.51(5) 3_445 3_455 ? Si2 Hf1 Si1 50.65(6) 3_455 3_455 ? Si1 Hf1 Si1 81.12(6) 3_445 3_455 ? Si1 Hf1 Cu1 89.61(5) . . ? Si1 Hf1 Cu1 134.22(4) 7_556 . ? Si1 Hf1 Cu1 134.22(4) 7_546 . ? Si2 Hf1 Cu1 47.44(3) 3_445 . ? Si2 Hf1 Cu1 47.44(3) 3_455 . ? Si1 Hf1 Cu1 91.92(4) 3_445 . ? Si1 Hf1 Cu1 91.92(4) 3_455 . ? Si1 Hf1 Hf2 147.82(5) . 1_455 ? Si1 Hf1 Hf2 101.04(5) 7_556 1_455 ? Si1 Hf1 Hf2 101.04(5) 7_546 1_455 ? Si2 Hf1 Hf2 53.38(4) 3_445 1_455 ? Si2 Hf1 Hf2 53.38(4) 3_455 1_455 ? Si1 Hf1 Hf2 51.14(4) 3_445 1_455 ? Si1 Hf1 Hf2 51.14(4) 3_455 1_455 ? Cu1 Hf1 Hf2 58.211(8) . 1_455 ? Si1 Hf1 Hf2 52.25(3) . 3_445 ? Si1 Hf1 Hf2 154.46(5) 7_556 3_445 ? Si1 Hf1 Hf2 97.44(3) 7_546 3_445 ? Si2 Hf1 Hf2 53.89(4) 3_445 3_445 ? Si2 Hf1 Hf2 100.17(4) 3_455 3_445 ? Si1 Hf1 Hf2 96.57(3) 3_445 3_445 ? Si1 Hf1 Hf2 147.85(4) 3_455 3_445 ? Cu1 Hf1 Hf2 55.992(8) . 3_445 ? Hf2 Hf1 Hf2 102.856(11) 1_455 3_445 ? Si1 Hf1 Hf2 52.25(3) . 3_455 ? Si1 Hf1 Hf2 97.44(3) 7_556 3_455 ? Si1 Hf1 Hf2 154.46(5) 7_546 3_455 ? Si2 Hf1 Hf2 100.17(4) 3_445 3_455 ? Si2 Hf1 Hf2 53.89(4) 3_455 3_455 ? Si1 Hf1 Hf2 147.85(4) 3_445 3_455 ? Si1 Hf1 Hf2 96.57(3) 3_455 3_455 ? Cu1 Hf1 Hf2 55.992(8) . 3_455 ? Hf2 Hf1 Hf2 102.856(12) 1_455 3_455 ? Hf2 Hf1 Hf2 68.532(9) 3_445 3_455 ? Si1 Hf1 Hf1 52.09(3) . 7_556 ? Si1 Hf1 Hf1 50.13(5) 7_556 7_556 ? Si1 Hf1 Hf1 96.84(5) 7_546 7_556 ? Si2 Hf1 Hf1 158.23(5) 3_445 7_556 ? Si2 Hf1 Hf1 100.08(3) 3_455 7_556 ? Si1 Hf1 Hf1 144.17(4) 3_445 7_556 ? Si1 Hf1 Hf1 95.18(4) 3_455 7_556 ? Cu1 Hf1 Hf1 123.892(12) . 7_556 ? Hf2 Hf1 Hf1 145.008(8) 1_455 7_556 ? Hf2 Hf1 Hf1 104.339(15) 3_445 7_556 ? Hf2 Hf1 Hf1 67.906(11) 3_455 7_556 ? Si1 Hf2 Si1 87.76(7) 3 3_545 ? Si1 Hf2 Si2 135.56(3) 3 5_655 ? Si1 Hf2 Si2 135.56(3) 3_545 5_655 ? Si1 Hf2 Si2 52.29(6) 3 3 ? Si1 Hf2 Si2 108.98(5) 3_545 3 ? Si2 Hf2 Si2 107.08(5) 5_655 3 ? Si1 Hf2 Si2 108.98(5) 3 3_545 ? Si1 Hf2 Si2 52.29(6) 3_545 3_545 ? Si2 Hf2 Si2 107.08(5) 5_655 3_545 ? Si2 Hf2 Si2 85.05(6) 3 3_545 ? Si1 Hf2 Si2 103.53(5) 3 . ? Si1 Hf2 Si2 103.53(5) 3_545 . ? Si2 Hf2 Si2 63.22(7) 5_655 . ? Si2 Hf2 Si2 137.37(3) 3 . ? Si2 Hf2 Si2 137.37(3) 3_545 . ? Si1 Hf2 Cu1 149.89(5) 3 3_545 ? Si1 Hf2 Cu1 90.34(4) 3_545 3_545 ? Si2 Hf2 Cu1 48.18(2) 5_655 3_545 ? Si2 Hf2 Cu1 153.44(4) 3 3_545 ? Si2 Hf2 Cu1 93.25(3) 3_545 3_545 ? Si2 Hf2 Cu1 47.94(2) . 3_545 ? Si1 Hf2 Cu1 90.34(4) 3 3 ? Si1 Hf2 Cu1 149.88(5) 3_545 3 ? Si2 Hf2 Cu1 48.18(2) 5_655 3 ? Si2 Hf2 Cu1 93.25(4) 3 3 ? Si2 Hf2 Cu1 153.44(4) 3_545 3 ? Si2 Hf2 Cu1 47.94(2) . 3 ? Cu1 Hf2 Cu1 76.593(10) 3_545 3 ? Si1 Hf2 Cu1 94.84(5) 3 1_655 ? Si1 Hf2 Cu1 94.84(5) 3_545 1_655 ? Si2 Hf2 Cu1 91.12(4) 5_655 1_655 ? Si2 Hf2 Cu1 47.03(3) 3 1_655 ? Si2 Hf2 Cu1 47.03(3) 3_545 1_655 ? Si2 Hf2 Cu1 154.34(4) . 1_655 ? Cu1 Hf2 Cu1 115.262(9) 3_545 1_655 ? Cu1 Hf2 Cu1 115.262(9) 3 1_655 ? Si1 Hf2 Hf2 150.96(5) 3 7_645 ? Si1 Hf2 Hf2 94.90(4) 3_545 7_645 ? Si2 Hf2 Hf2 53.58(3) 5_655 7_645 ? Si2 Hf2 Hf2 100.04(4) 3 7_645 ? Si2 Hf2 Hf2 53.50(4) 3_545 7_645 ? Si2 Hf2 Hf2 103.91(4) . 7_645 ? Cu1 Hf2 Hf2 59.134(8) 3_545 7_645 ? Cu1 Hf2 Hf2 101.081(14) 3 7_645 ? Cu1 Hf2 Hf2 56.128(9) 1_655 7_645 ? Si1 Hf2 Hf2 94.90(4) 3 7_655 ? Si1 Hf2 Hf2 150.96(5) 3_545 7_655 ? Si2 Hf2 Hf2 53.58(3) 5_655 7_655 ? Si2 Hf2 Hf2 53.50(4) 3 7_655 ? Si2 Hf2 Hf2 100.04(4) 3_545 7_655 ? Si2 Hf2 Hf2 103.91(4) . 7_655 ? Cu1 Hf2 Hf2 101.081(14) 3_545 7_655 ? Cu1 Hf2 Hf2 59.134(8) 3 7_655 ? Cu1 Hf2 Hf2 56.128(9) 1_655 7_655 ? Hf2 Hf2 Hf2 69.357(14) 7_645 7_655 ? Si1 Hf2 Hf1 56.10(4) 3 1_655 ? Si1 Hf2 Hf1 56.10(4) 3_545 1_655 ? Si2 Hf2 Hf1 148.54(5) 5_655 1_655 ? Si2 Hf2 Hf1 52.89(4) 3 1_655 ? Si2 Hf2 Hf1 52.89(4) 3_545 1_655 ? Si2 Hf2 Hf1 148.24(4) . 1_655 ? Cu1 Hf2 Hf1 141.702(5) 3_545 1_655 ? Cu1 Hf2 Hf1 141.702(5) 3 1_655 ? Cu1 Hf2 Hf1 57.419(9) 1_655 1_655 ? Hf2 Hf2 Hf1 102.088(13) 7_645 1_655 ? Hf2 Hf2 Hf1 102.088(13) 7_655 1_655 ? Si2 Cu1 Si2 180.00(11) 3_455 7_545 ? Si2 Cu1 Si2 104.13(8) 3_455 3_445 ? Si2 Cu1 Si2 75.87(8) 7_545 3_445 ? Si2 Cu1 Si2 75.87(8) 3_455 7 ? Si2 Cu1 Si2 104.13(8) 7_545 7 ? Si2 Cu1 Si2 180.00(11) 3_445 7 ? Si2 Cu1 Hf2 118.83(5) 3_455 7_545 ? Si2 Cu1 Hf2 61.17(5) 7_545 7_545 ? Si2 Cu1 Hf2 60.31(5) 3_445 7_545 ? Si2 Cu1 Hf2 119.69(5) 7 7_545 ? Si2 Cu1 Hf2 61.17(5) 3_455 3_455 ? Si2 Cu1 Hf2 118.83(5) 7_545 3_455 ? Si2 Cu1 Hf2 119.69(5) 3_445 3_455 ? Si2 Cu1 Hf2 60.31(5) 7 3_455 ? Hf2 Cu1 Hf2 180.000(12) 7_545 3_455 ? Si2 Cu1 Hf2 119.69(5) 3_455 3_445 ? Si2 Cu1 Hf2 60.31(5) 7_545 3_445 ? Si2 Cu1 Hf2 61.17(5) 3_445 3_445 ? Si2 Cu1 Hf2 118.83(5) 7 3_445 ? Hf2 Cu1 Hf2 103.407(10) 7_545 3_445 ? Hf2 Cu1 Hf2 76.593(10) 3_455 3_445 ? Si2 Cu1 Hf2 60.31(5) 3_455 7 ? Si2 Cu1 Hf2 119.69(5) 7_545 7 ? Si2 Cu1 Hf2 118.83(5) 3_445 7 ? Si2 Cu1 Hf2 61.17(5) 7 7 ? Hf2 Cu1 Hf2 76.593(10) 7_545 7 ? Hf2 Cu1 Hf2 103.407(10) 3_455 7 ? Hf2 Cu1 Hf2 180.000(10) 3_445 7 ? Si2 Cu1 Hf1 121.34(5) 3_455 5 ? Si2 Cu1 Hf1 58.66(5) 7_545 5 ? Si2 Cu1 Hf1 121.34(5) 3_445 5 ? Si2 Cu1 Hf1 58.66(5) 7 5 ? Hf2 Cu1 Hf1 65.844(7) 7_545 5 ? Hf2 Cu1 Hf1 114.156(7) 3_455 5 ? Hf2 Cu1 Hf1 114.156(7) 3_445 5 ? Hf2 Cu1 Hf1 65.844(7) 7 5 ? Si2 Cu1 Hf1 58.66(5) 3_455 . ? Si2 Cu1 Hf1 121.34(5) 7_545 . ? Si2 Cu1 Hf1 58.66(5) 3_445 . ? Si2 Cu1 Hf1 121.34(5) 7 . ? Hf2 Cu1 Hf1 114.156(7) 7_545 . ? Hf2 Cu1 Hf1 65.844(7) 3_455 . ? Hf2 Cu1 Hf1 65.844(7) 3_445 . ? Hf2 Cu1 Hf1 114.156(7) 7 . ? Hf1 Cu1 Hf1 180.0 5 . ? Si2 Cu1 Hf2 121.36(4) 3_455 5_655 ? Si2 Cu1 Hf2 58.64(4) 7_545 5_655 ? Si2 Cu1 Hf2 121.36(4) 3_445 5_655 ? Si2 Cu1 Hf2 58.64(4) 7 5_655 ? Hf2 Cu1 Hf2 115.262(9) 7_545 5_655 ? Hf2 Cu1 Hf2 64.738(9) 3_455 5_655 ? Hf2 Cu1 Hf2 64.738(9) 3_445 5_655 ? Hf2 Cu1 Hf2 115.262(9) 7 5_655 ? Hf1 Cu1 Hf2 64.370(10) 5 5_655 ? Hf1 Cu1 Hf2 115.630(9) . 5_655 ? Si2 Cu1 Hf2 58.64(4) 3_455 1_455 ? Si2 Cu1 Hf2 121.36(4) 7_545 1_455 ? Si2 Cu1 Hf2 58.64(4) 3_445 1_455 ? Si2 Cu1 Hf2 121.36(4) 7 1_455 ? Hf2 Cu1 Hf2 64.738(9) 7_545 1_455 ? Hf2 Cu1 Hf2 115.262(9) 3_455 1_455 ? Hf2 Cu1 Hf2 115.262(9) 3_445 1_455 ? Hf2 Cu1 Hf2 64.738(9) 7 1_455 ? Hf1 Cu1 Hf2 115.630(9) 5 1_455 ? Hf1 Cu1 Hf2 64.370(9) . 1_455 ? Hf2 Cu1 Hf2 180.000(5) 5_655 1_455 ? Si2 Si1 Si1 102.39(14) . 5_656 ? Si2 Si1 Hf1 126.10(11) . . ? Si1 Si1 Hf1 131.51(13) 5_656 . ? Si2 Si1 Hf2 65.33(6) . 3_445 ? Si1 Si1 Hf2 131.57(6) 5_656 3_445 ? Hf1 Si1 Hf2 76.77(5) . 3_445 ? Si2 Si1 Hf2 65.33(6) . 3_455 ? Si1 Si1 Hf2 131.57(6) 5_656 3_455 ? Hf1 Si1 Hf2 76.77(5) . 3_455 ? Hf2 Si1 Hf2 87.76(7) 3_445 3_455 ? Si2 Si1 Hf1 133.39(5) . 7_556 ? Si1 Si1 Hf1 67.61(7) 5_656 7_556 ? Hf1 Si1 Hf1 77.78(5) . 7_556 ? Hf2 Si1 Hf1 154.54(9) 3_445 7_556 ? Hf2 Si1 Hf1 87.22(2) 3_455 7_556 ? Si2 Si1 Hf1 133.39(5) . 7_546 ? Si1 Si1 Hf1 67.61(7) 5_656 7_546 ? Hf1 Si1 Hf1 77.78(5) . 7_546 ? Hf2 Si1 Hf1 87.22(2) 3_445 7_546 ? Hf2 Si1 Hf1 154.54(9) 3_455 7_546 ? Hf1 Si1 Hf1 86.66(6) 7_556 7_546 ? Si2 Si1 Hf1 61.95(6) . 3 ? Si1 Si1 Hf1 61.19(7) 5_656 3 ? Hf1 Si1 Hf1 139.39(3) . 3 ? Hf2 Si1 Hf1 127.24(8) 3_445 3 ? Hf2 Si1 Hf1 72.76(3) 3_455 3 ? Hf1 Si1 Hf1 74.58(3) 7_556 3 ? Hf1 Si1 Hf1 128.80(8) 7_546 3 ? Si2 Si1 Hf1 61.95(6) . 3_545 ? Si1 Si1 Hf1 61.19(7) 5_656 3_545 ? Hf1 Si1 Hf1 139.39(3) . 3_545 ? Hf2 Si1 Hf1 72.76(3) 3_445 3_545 ? Hf2 Si1 Hf1 127.24(8) 3_455 3_545 ? Hf1 Si1 Hf1 128.80(8) 7_556 3_545 ? Hf1 Si1 Hf1 74.58(3) 7_546 3_545 ? Hf1 Si1 Hf1 81.12(6) 3 3_545 ? Cu1 Si2 Cu1 104.13(8) 3_545 3 ? Cu1 Si2 Si1 127.85(4) 3_545 . ? Cu1 Si2 Si1 127.85(4) 3 . ? Cu1 Si2 Hf1 142.73(9) 3_545 3 ? Cu1 Si2 Hf1 73.90(3) 3 3 ? Si1 Si2 Hf1 67.40(6) . 3 ? Cu1 Si2 Hf1 73.90(3) 3_545 3_545 ? Cu1 Si2 Hf1 142.73(9) 3 3_545 ? Si1 Si2 Hf1 67.40(6) . 3_545 ? Hf1 Si2 Hf1 85.72(6) 3 3_545 ? Cu1 Si2 Hf2 71.52(5) 3_545 5_655 ? Cu1 Si2 Hf2 71.52(5) 3 5_655 ? Si1 Si2 Hf2 117.54(11) . 5_655 ? Hf1 Si2 Hf2 136.98(3) 3 5_655 ? Hf1 Si2 Hf2 136.98(3) 3_545 5_655 ? Cu1 Si2 Hf2 74.32(3) 3_545 3_445 ? Cu1 Si2 Hf2 142.75(9) 3 3_445 ? Si1 Si2 Hf2 62.38(6) . 3_445 ? Hf1 Si2 Hf2 129.74(8) 3 3_445 ? Hf1 Si2 Hf2 73.72(3) 3_545 3_445 ? Hf2 Si2 Hf2 72.92(5) 5_655 3_445 ? Cu1 Si2 Hf2 142.75(9) 3_545 3_455 ? Cu1 Si2 Hf2 74.32(3) 3 3_455 ? Si1 Si2 Hf2 62.38(6) . 3_455 ? Hf1 Si2 Hf2 73.72(3) 3 3_455 ? Hf1 Si2 Hf2 129.74(8) 3_545 3_455 ? Hf2 Si2 Hf2 72.92(5) 5_655 3_455 ? Hf2 Si2 Hf2 85.05(6) 3_445 3_455 ? Cu1 Si2 Hf2 70.89(5) 3_545 . ? Cu1 Si2 Hf2 70.89(5) 3 . ? Si1 Si2 Hf2 125.68(11) . . ? Hf1 Si2 Hf2 73.56(5) 3 . ? Hf1 Si2 Hf2 73.56(5) 3_545 . ? Hf2 Si2 Hf2 116.78(7) 5_655 . ? Hf2 Si2 Hf2 137.37(3) 3_445 . ? Hf2 Si2 Hf2 137.37(3) 3_455 . ? _diffrn_measured_fraction_theta_max 0.977 _diffrn_reflns_theta_full 30.51 _diffrn_measured_fraction_theta_full 0.977 _refine_diff_density_max 3.029 _refine_diff_density_min -2.084 _refine_diff_density_rms 0.611