# Supplementary Material (ESI) for Dalton Transactions # This journal is (c) The Royal Society of Chemistry 2010 data_global _journal_coden_Cambridge 222 loop_ _publ_author_name 'Svilen Bobev' 'Thomas Harmening' 'Jonathan Hullmann' 'Rainer P\"ottgen' _publ_contact_author_name 'Svilen Bobev' _publ_contact_author_email BOBEV@UDEL.EDU _publ_section_title ; Novel ternary alkaline-earth and rare-earth metal antimonides from gallium or indium flux. Synthesis, structural characterization and 121Sb and 151Eu M\"ossbauer spectroscopy of the series A7Ga8Sb8 (A = Sr, Ba, Eu) and Ba7In8Sb8 ; # Attachment 'Ba0.875GaSb.cif' data_Ba0.875GaSb _database_code_depnum_ccdc_archive 'CCDC 749805' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'Ba0.88 Ga Sb' _chemical_formula_sum 'Ba0.88 Ga Sb' _chemical_formula_weight 311.64 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ba Ba -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Hexagonal _symmetry_space_group_name_H-M 'P 63/m m c' _symmetry_space_group_name_Hall '-P 6c 2c' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' '-x, -y, z+1/2' 'y, -x+y, z+1/2' 'x-y, x, z+1/2' 'y, x, -z' 'x-y, -y, -z' '-x, -x+y, -z' '-y, -x, -z+1/2' '-x+y, y, -z+1/2' 'x, x-y, -z+1/2' '-x, -y, -z' 'y, -x+y, -z' 'x-y, x, -z' 'x, y, -z-1/2' '-y, x-y, -z-1/2' '-x+y, -x, -z-1/2' '-y, -x, z' '-x+y, y, z' 'x, x-y, z' 'y, x, z-1/2' 'x-y, -y, z-1/2' '-x, -x+y, z-1/2' _cell_length_a 4.7045(12) _cell_length_b 4.7045(12) _cell_length_c 18.123(9) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 120.00 _cell_volume 347.4(2) _cell_formula_units_Z 4 _cell_measurement_temperature 120(2) _cell_measurement_reflns_used 3577 _cell_measurement_theta_min 2.3 _cell_measurement_theta_max 27.7 _exptl_crystal_description irregular _exptl_crystal_colour grey _exptl_crystal_size_max 0.05 _exptl_crystal_size_mid 0.04 _exptl_crystal_size_min 0.04 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 5.959 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 524 _exptl_absorpt_coefficient_mu 24.946 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.3998 _exptl_absorpt_correction_T_max 0.4278 _exptl_absorpt_process_details ; SADABS (Sheldrick, 2003) ; _exptl_special_details ; Data collection is performed with four batch runs at \f = 0.00 \% (600 frames), at \f = 90.00 \% (600 frames), at \f = 180.00 \% (600 frames), and at \f = 270.00 (600 frames). Frame width = 0.30 \& in \w. Data are merged and treated with multi-scan absorption corrections. ; _diffrn_ambient_temperature 120(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' _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 3577 _diffrn_reflns_av_R_equivalents 0.0512 _diffrn_reflns_av_sigmaI/netI 0.0171 _diffrn_reflns_limit_h_min -6 _diffrn_reflns_limit_h_max 6 _diffrn_reflns_limit_k_min -6 _diffrn_reflns_limit_k_max 6 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_theta_min 2.25 _diffrn_reflns_theta_max 27.73 _reflns_number_total 198 _reflns_number_gt 168 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _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^)+(0.0172P)^2^+14.8320P] 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 none _refine_ls_extinction_coef ? _refine_ls_number_reflns 198 _refine_ls_number_parameters 17 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0413 _refine_ls_R_factor_gt 0.0365 _refine_ls_wR_factor_ref 0.0916 _refine_ls_wR_factor_gt 0.0901 _refine_ls_goodness_of_fit_ref 1.352 _refine_ls_restrained_S_all 1.352 _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 Ba1 Ba 0.0000 0.0000 0.2500 0.0153(6) Uani 0.75 12 d SP . . Ba2 Ba 0.0000 0.0000 0.0000 0.0159(5) Uani 1 12 d S . . Sb1 Sb 0.3333 0.6667 0.12318(8) 0.0175(5) Uani 1 6 d S . . Ga1 Ga 0.6667 0.3333 0.1594(4) 0.055(2) Uani 0.50 6 d SP . . Ga2 Ga 0.8223(16) 0.1777(16) 0.2915(5) 0.032(2) Uani 0.17 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 Ba1 0.0105(8) 0.0105(8) 0.0249(13) 0.000 0.000 0.0052(4) Ba2 0.0174(7) 0.0174(7) 0.0130(9) 0.000 0.000 0.0087(3) Sb1 0.0188(6) 0.0188(6) 0.0150(8) 0.000 0.000 0.0094(3) Ga1 0.066(4) 0.066(4) 0.033(3) 0.000 0.000 0.0329(18) Ga2 0.033(4) 0.033(4) 0.031(5) 0.000(3) 0.000(3) 0.016(5) _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 Ba1 Ga2 1.632(12) 17_546 ? Ba1 Ga2 1.632(12) 3_665 ? Ba1 Ga2 1.632(12) 18_666 ? Ba1 Ga2 1.632(12) 2_545 ? Ba1 Ga2 1.632(12) 16_456 ? Ba1 Ga2 1.632(12) 1_455 ? Ba1 Ga1 3.174(4) . ? Ba1 Ga1 3.174(4) 16_556 ? Ba1 Ga1 3.174(4) 1_445 ? Ba1 Ga1 3.174(4) 16_446 ? Ba1 Ga1 3.174(4) 16_456 ? Ba1 Ga1 3.174(4) 1_455 ? Ba2 Sb1 3.5158(13) 13 ? Ba2 Sb1 3.5158(13) 13_665 ? Ba2 Sb1 3.5158(13) 1_445 ? Ba2 Sb1 3.5158(13) . ? Ba2 Sb1 3.5158(13) 13_565 ? Ba2 Sb1 3.5158(13) 1_545 ? Sb1 Ga1 2.795(2) 1_565 ? Sb1 Ga1 2.795(2) 1_455 ? Sb1 Ga1 2.795(2) . ? Sb1 Ga2 2.816(5) 17_656 ? Sb1 Ga2 2.816(5) 18_666 ? Sb1 Ga2 2.816(5) 16_566 ? Sb1 Ga2 2.816(5) 16_456 ? Sb1 Ga2 2.816(5) 18_676 ? Sb1 Ga2 2.816(5) 17_556 ? Sb1 Ba2 3.5158(13) 1_565 ? Sb1 Ba2 3.5158(13) 1_665 ? Ga1 Ga2 1.548(12) 16_556 ? Ga1 Ga2 1.548(12) 17_656 ? Ga1 Ga2 1.548(12) 18_666 ? Ga1 Ga2 2.709(13) . ? Ga1 Ga2 2.709(13) 2_655 ? Ga1 Ga2 2.709(13) 3_665 ? Ga1 Sb1 2.795(2) 1_545 ? Ga1 Sb1 2.795(2) 1_655 ? Ga1 Ba1 3.174(4) 1_665 ? Ga1 Ba1 3.174(4) 1_655 ? Ga2 Ga2 1.505(18) 16_556 ? Ga2 Ga1 1.548(12) 16_556 ? Ga2 Ba1 1.632(12) 1_655 ? Ga2 Ga2 2.20(2) 3_665 ? Ga2 Ga2 2.20(2) 2_655 ? Ga2 Ga2 2.51(2) 3_765 ? Ga2 Ga2 2.51(2) 2_645 ? Ga2 Ga2 2.66(2) 18_666 ? Ga2 Ga2 2.66(2) 17_656 ? Ga2 Sb1 2.816(5) 16_656 ? Ga2 Sb1 2.816(5) 16_546 ? 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 Ga2 Ba1 Ga2 127.33(18) 17_546 3_665 ? Ga2 Ba1 Ga2 100.4(4) 17_546 18_666 ? Ga2 Ba1 Ga2 54.9(7) 3_665 18_666 ? Ga2 Ba1 Ga2 54.9(7) 17_546 2_545 ? Ga2 Ba1 Ga2 100.4(4) 3_665 2_545 ? Ga2 Ba1 Ga2 127.33(18) 18_666 2_545 ? Ga2 Ba1 Ga2 100.4(4) 17_546 16_456 ? Ga2 Ba1 Ga2 127.33(18) 3_665 16_456 ? Ga2 Ba1 Ga2 100.4(4) 18_666 16_456 ? Ga2 Ba1 Ga2 127.33(18) 2_545 16_456 ? Ga2 Ba1 Ga2 127.33(18) 17_546 1_455 ? Ga2 Ba1 Ga2 100.4(4) 3_665 1_455 ? Ga2 Ba1 Ga2 127.33(18) 18_666 1_455 ? Ga2 Ba1 Ga2 100.4(4) 2_545 1_455 ? Ga2 Ba1 Ga2 54.9(7) 16_456 1_455 ? Ga2 Ba1 Ga1 98.1(3) 17_546 . ? Ga2 Ba1 Ga1 58.6(4) 3_665 . ? Ga2 Ba1 Ga1 3.7(4) 18_666 . ? Ga2 Ba1 Ga1 128.19(12) 2_545 . ? Ga2 Ba1 Ga1 98.1(3) 16_456 . ? Ga2 Ba1 Ga1 128.19(12) 1_455 . ? Ga2 Ba1 Ga1 128.19(12) 17_546 16_556 ? Ga2 Ba1 Ga1 3.7(4) 3_665 16_556 ? Ga2 Ba1 Ga1 58.6(4) 18_666 16_556 ? Ga2 Ba1 Ga1 98.1(3) 2_545 16_556 ? Ga2 Ba1 Ga1 128.19(12) 16_456 16_556 ? Ga2 Ba1 Ga1 98.1(3) 1_455 16_556 ? Ga1 Ba1 Ga1 62.3(2) . 16_556 ? Ga2 Ba1 Ga1 3.7(4) 17_546 1_445 ? Ga2 Ba1 Ga1 128.19(12) 3_665 1_445 ? Ga2 Ba1 Ga1 98.1(3) 18_666 1_445 ? Ga2 Ba1 Ga1 58.6(4) 2_545 1_445 ? Ga2 Ba1 Ga1 98.1(3) 16_456 1_445 ? Ga2 Ba1 Ga1 128.19(12) 1_455 1_445 ? Ga1 Ba1 Ga1 95.67(16) . 1_445 ? Ga1 Ba1 Ga1 129.33(7) 16_556 1_445 ? Ga2 Ba1 Ga1 58.6(4) 17_546 16_446 ? Ga2 Ba1 Ga1 98.1(3) 3_665 16_446 ? Ga2 Ba1 Ga1 128.19(12) 18_666 16_446 ? Ga2 Ba1 Ga1 3.7(4) 2_545 16_446 ? Ga2 Ba1 Ga1 128.19(12) 16_456 16_446 ? Ga2 Ba1 Ga1 98.1(3) 1_455 16_446 ? Ga1 Ba1 Ga1 129.33(7) . 16_446 ? Ga1 Ba1 Ga1 95.67(16) 16_556 16_446 ? Ga1 Ba1 Ga1 62.3(2) 1_445 16_446 ? Ga2 Ba1 Ga1 128.19(12) 17_546 16_456 ? Ga2 Ba1 Ga1 98.1(3) 3_665 16_456 ? Ga2 Ba1 Ga1 128.19(12) 18_666 16_456 ? Ga2 Ba1 Ga1 98.1(3) 2_545 16_456 ? Ga2 Ba1 Ga1 58.6(4) 16_456 16_456 ? Ga2 Ba1 Ga1 3.7(4) 1_455 16_456 ? Ga1 Ba1 Ga1 129.33(7) . 16_456 ? Ga1 Ba1 Ga1 95.67(16) 16_556 16_456 ? Ga1 Ba1 Ga1 129.33(7) 1_445 16_456 ? Ga1 Ba1 Ga1 95.67(16) 16_446 16_456 ? Ga2 Ba1 Ga1 98.1(3) 17_546 1_455 ? Ga2 Ba1 Ga1 128.19(12) 3_665 1_455 ? Ga2 Ba1 Ga1 98.1(3) 18_666 1_455 ? Ga2 Ba1 Ga1 128.19(12) 2_545 1_455 ? Ga2 Ba1 Ga1 3.7(4) 16_456 1_455 ? Ga2 Ba1 Ga1 58.6(4) 1_455 1_455 ? Ga1 Ba1 Ga1 95.67(16) . 1_455 ? Ga1 Ba1 Ga1 129.33(7) 16_556 1_455 ? Ga1 Ba1 Ga1 95.67(16) 1_445 1_455 ? Ga1 Ba1 Ga1 129.33(7) 16_446 1_455 ? Ga1 Ba1 Ga1 62.3(2) 16_456 1_455 ? Sb1 Ba2 Sb1 83.99(4) 13 13_665 ? Sb1 Ba2 Sb1 96.01(4) 13 1_445 ? Sb1 Ba2 Sb1 180.00(4) 13_665 1_445 ? Sb1 Ba2 Sb1 180.00(4) 13 . ? Sb1 Ba2 Sb1 96.01(4) 13_665 . ? Sb1 Ba2 Sb1 83.99(4) 1_445 . ? Sb1 Ba2 Sb1 83.99(4) 13 13_565 ? Sb1 Ba2 Sb1 83.99(4) 13_665 13_565 ? Sb1 Ba2 Sb1 96.01(4) 1_445 13_565 ? Sb1 Ba2 Sb1 96.01(4) . 13_565 ? Sb1 Ba2 Sb1 96.01(4) 13 1_545 ? Sb1 Ba2 Sb1 96.01(4) 13_665 1_545 ? Sb1 Ba2 Sb1 83.99(4) 1_445 1_545 ? Sb1 Ba2 Sb1 83.99(4) . 1_545 ? Sb1 Ba2 Sb1 180.00(4) 13_565 1_545 ? Sb1 Ba2 Ba1 129.42(2) 13 . ? Sb1 Ba2 Ba1 129.42(2) 13_665 . ? Sb1 Ba2 Ba1 50.58(2) 1_445 . ? Sb1 Ba2 Ba1 50.58(2) . . ? Sb1 Ba2 Ba1 129.42(2) 13_565 . ? Sb1 Ba2 Ba1 50.58(2) 1_545 . ? Sb1 Ba2 Ba1 50.58(2) 13 13 ? Sb1 Ba2 Ba1 50.58(2) 13_665 13 ? Sb1 Ba2 Ba1 129.42(2) 1_445 13 ? Sb1 Ba2 Ba1 129.42(2) . 13 ? Sb1 Ba2 Ba1 50.58(2) 13_565 13 ? Sb1 Ba2 Ba1 129.42(2) 1_545 13 ? Ba1 Ba2 Ba1 180.0 . 13 ? Sb1 Ba2 Ba2 48.006(18) 13 1_445 ? Sb1 Ba2 Ba2 131.994(18) 13_665 1_445 ? Sb1 Ba2 Ba2 48.006(18) 1_445 1_445 ? Sb1 Ba2 Ba2 131.994(18) . 1_445 ? Sb1 Ba2 Ba2 90.0 13_565 1_445 ? Sb1 Ba2 Ba2 90.0 1_545 1_445 ? Ba1 Ba2 Ba2 90.0 . 1_445 ? Ba1 Ba2 Ba2 90.0 13 1_445 ? Sb1 Ba2 Ba2 131.994(18) 13 1_665 ? Sb1 Ba2 Ba2 48.006(18) 13_665 1_665 ? Sb1 Ba2 Ba2 131.994(18) 1_445 1_665 ? Sb1 Ba2 Ba2 48.006(18) . 1_665 ? Sb1 Ba2 Ba2 90.0 13_565 1_665 ? Sb1 Ba2 Ba2 90.0 1_545 1_665 ? Ba1 Ba2 Ba2 90.0 . 1_665 ? Ba1 Ba2 Ba2 90.0 13 1_665 ? Ba2 Ba2 Ba2 180.0 1_445 1_665 ? Sb1 Ba2 Ba2 131.994(18) 13 1_565 ? Sb1 Ba2 Ba2 90.0 13_665 1_565 ? Sb1 Ba2 Ba2 90.000(1) 1_445 1_565 ? Sb1 Ba2 Ba2 48.006(18) . 1_565 ? Sb1 Ba2 Ba2 48.006(18) 13_565 1_565 ? Sb1 Ba2 Ba2 131.994(18) 1_545 1_565 ? Ba1 Ba2 Ba2 90.0 . 1_565 ? Ba1 Ba2 Ba2 90.0 13 1_565 ? Ba2 Ba2 Ba2 120.0 1_445 1_565 ? Ba2 Ba2 Ba2 60.0 1_665 1_565 ? Sb1 Ba2 Ba2 90.0 13 1_455 ? Sb1 Ba2 Ba2 131.994(18) 13_665 1_455 ? Sb1 Ba2 Ba2 48.006(18) 1_445 1_455 ? Sb1 Ba2 Ba2 90.0 . 1_455 ? Sb1 Ba2 Ba2 48.006(18) 13_565 1_455 ? Sb1 Ba2 Ba2 131.994(18) 1_545 1_455 ? Ba1 Ba2 Ba2 90.0 . 1_455 ? Ba1 Ba2 Ba2 90.0 13 1_455 ? Ba2 Ba2 Ba2 60.0 1_445 1_455 ? Ba2 Ba2 Ba2 120.0 1_665 1_455 ? Ba2 Ba2 Ba2 60.0 1_565 1_455 ? Ga1 Sb1 Ga1 114.65(12) 1_565 1_455 ? Ga1 Sb1 Ga1 114.65(12) 1_565 . ? Ga1 Sb1 Ga1 114.65(12) 1_455 . ? Ga1 Sb1 Ga2 84.4(3) 1_565 17_656 ? Ga1 Sb1 Ga2 124.0(3) 1_455 17_656 ? Ga1 Sb1 Ga2 32.0(3) . 17_656 ? Ga1 Sb1 Ga2 124.0(3) 1_565 18_666 ? Ga1 Sb1 Ga2 84.4(3) 1_455 18_666 ? Ga1 Sb1 Ga2 32.0(3) . 18_666 ? Ga2 Sb1 Ga2 45.9(5) 17_656 18_666 ? Ga1 Sb1 Ga2 32.0(3) 1_565 16_566 ? Ga1 Sb1 Ga2 124.0(3) 1_455 16_566 ? Ga1 Sb1 Ga2 84.4(3) . 16_566 ? Ga2 Sb1 Ga2 52.9(5) 17_656 16_566 ? Ga2 Sb1 Ga2 92.8(2) 18_666 16_566 ? Ga1 Sb1 Ga2 124.0(3) 1_565 16_456 ? Ga1 Sb1 Ga2 32.0(3) 1_455 16_456 ? Ga1 Sb1 Ga2 84.4(3) . 16_456 ? Ga2 Sb1 Ga2 92.8(2) 17_656 16_456 ? Ga2 Sb1 Ga2 52.9(5) 18_666 16_456 ? Ga2 Sb1 Ga2 113.3(3) 16_566 16_456 ? Ga1 Sb1 Ga2 32.0(3) 1_565 18_676 ? Ga1 Sb1 Ga2 84.4(3) 1_455 18_676 ? Ga1 Sb1 Ga2 124.0(3) . 18_676 ? Ga2 Sb1 Ga2 92.8(2) 17_656 18_676 ? Ga2 Sb1 Ga2 113.3(3) 18_666 18_676 ? Ga2 Sb1 Ga2 45.9(5) 16_566 18_676 ? Ga2 Sb1 Ga2 92.8(2) 16_456 18_676 ? Ga1 Sb1 Ga2 84.4(3) 1_565 17_556 ? Ga1 Sb1 Ga2 32.0(3) 1_455 17_556 ? Ga1 Sb1 Ga2 124.0(3) . 17_556 ? Ga2 Sb1 Ga2 113.3(3) 17_656 17_556 ? Ga2 Sb1 Ga2 92.8(2) 18_666 17_556 ? Ga2 Sb1 Ga2 92.8(2) 16_566 17_556 ? Ga2 Sb1 Ga2 45.9(5) 16_456 17_556 ? Ga2 Sb1 Ga2 52.9(5) 18_676 17_556 ? Ga1 Sb1 Ba2 154.18(16) 1_565 . ? Ga1 Sb1 Ba2 76.93(11) 1_455 . ? Ga1 Sb1 Ba2 76.93(11) . . ? Ga2 Sb1 Ba2 108.9(2) 17_656 . ? Ga2 Sb1 Ba2 78.58(18) 18_666 . ? Ga2 Sb1 Ba2 156.9(2) 16_566 . ? Ga2 Sb1 Ba2 78.58(18) 16_456 . ? Ga2 Sb1 Ba2 156.9(2) 18_676 . ? Ga2 Sb1 Ba2 108.9(2) 17_556 . ? Ga1 Sb1 Ba2 76.93(11) 1_565 1_565 ? Ga1 Sb1 Ba2 76.93(11) 1_455 1_565 ? Ga1 Sb1 Ba2 154.19(16) . 1_565 ? Ga2 Sb1 Ba2 156.9(2) 17_656 1_565 ? Ga2 Sb1 Ba2 156.9(3) 18_666 1_565 ? Ga2 Sb1 Ba2 108.9(2) 16_566 1_565 ? Ga2 Sb1 Ba2 108.9(2) 16_456 1_565 ? Ga2 Sb1 Ba2 78.58(18) 18_676 1_565 ? Ga2 Sb1 Ba2 78.58(18) 17_556 1_565 ? Ba2 Sb1 Ba2 83.99(4) . 1_565 ? Ga1 Sb1 Ba2 76.93(11) 1_565 1_665 ? Ga1 Sb1 Ba2 154.18(16) 1_455 1_665 ? Ga1 Sb1 Ba2 76.93(11) . 1_665 ? Ga2 Sb1 Ba2 78.58(18) 17_656 1_665 ? Ga2 Sb1 Ba2 108.9(2) 18_666 1_665 ? Ga2 Sb1 Ba2 78.58(18) 16_566 1_665 ? Ga2 Sb1 Ba2 156.9(2) 16_456 1_665 ? Ga2 Sb1 Ba2 108.9(2) 18_676 1_665 ? Ga2 Sb1 Ba2 156.9(2) 17_556 1_665 ? Ba2 Sb1 Ba2 83.99(4) . 1_665 ? Ba2 Sb1 Ba2 83.99(4) 1_565 1_665 ? Ga2 Ga1 Ga2 90.3(6) 16_556 17_656 ? Ga2 Ga1 Ga2 90.3(6) 16_556 18_666 ? Ga2 Ga1 Ga2 90.3(6) 17_656 18_666 ? Ga2 Ga1 Ga2 27.1(4) 16_556 . ? Ga2 Ga1 Ga2 71.6(5) 17_656 . ? Ga2 Ga1 Ga2 71.6(5) 18_666 . ? Ga2 Ga1 Ga2 71.6(5) 16_556 2_655 ? Ga2 Ga1 Ga2 27.1(4) 17_656 2_655 ? Ga2 Ga1 Ga2 71.6(5) 18_666 2_655 ? Ga2 Ga1 Ga2 47.8(5) . 2_655 ? Ga2 Ga1 Ga2 71.6(5) 16_556 3_665 ? Ga2 Ga1 Ga2 71.6(5) 17_656 3_665 ? Ga2 Ga1 Ga2 27.1(4) 18_666 3_665 ? Ga2 Ga1 Ga2 47.8(5) . 3_665 ? Ga2 Ga1 Ga2 47.8(5) 2_655 3_665 ? Ga2 Ga1 Sb1 158.6(5) 16_556 . ? Ga2 Ga1 Sb1 74.75(19) 17_656 . ? Ga2 Ga1 Sb1 74.75(19) 18_666 . ? Ga2 Ga1 Sb1 131.5(4) . . ? Ga2 Ga1 Sb1 88.87(17) 2_655 . ? Ga2 Ga1 Sb1 88.87(17) 3_665 . ? Ga2 Ga1 Sb1 74.75(19) 16_556 1_545 ? Ga2 Ga1 Sb1 158.6(5) 17_656 1_545 ? Ga2 Ga1 Sb1 74.75(19) 18_666 1_545 ? Ga2 Ga1 Sb1 88.87(17) . 1_545 ? Ga2 Ga1 Sb1 131.5(4) 2_655 1_545 ? Ga2 Ga1 Sb1 88.87(17) 3_665 1_545 ? Sb1 Ga1 Sb1 114.65(12) . 1_545 ? Ga2 Ga1 Sb1 74.75(19) 16_556 1_655 ? Ga2 Ga1 Sb1 74.75(19) 17_656 1_655 ? Ga2 Ga1 Sb1 158.6(5) 18_666 1_655 ? Ga2 Ga1 Sb1 88.87(17) . 1_655 ? Ga2 Ga1 Sb1 88.87(17) 2_655 1_655 ? Ga2 Ga1 Sb1 131.5(4) 3_665 1_655 ? Sb1 Ga1 Sb1 114.65(12) . 1_655 ? Sb1 Ga1 Sb1 114.65(12) 1_545 1_655 ? Ga2 Ga1 Ba1 93.1(3) 16_556 1_665 ? Ga2 Ga1 Ba1 3.9(4) 17_656 1_665 ? Ga2 Ga1 Ba1 93.1(3) 18_666 1_665 ? Ga2 Ga1 Ba1 75.1(2) . 1_665 ? Ga2 Ga1 Ba1 30.9(3) 2_655 1_665 ? Ga2 Ga1 Ba1 75.1(2) 3_665 1_665 ? Sb1 Ga1 Ba1 72.88(5) . 1_665 ? Sb1 Ga1 Ba1 162.5(3) 1_545 1_665 ? Sb1 Ga1 Ba1 72.88(5) 1_655 1_665 ? Ga2 Ga1 Ba1 3.9(4) 16_556 1_655 ? Ga2 Ga1 Ba1 93.1(3) 17_656 1_655 ? Ga2 Ga1 Ba1 93.1(3) 18_666 1_655 ? Ga2 Ga1 Ba1 30.9(3) . 1_655 ? Ga2 Ga1 Ba1 75.1(2) 2_655 1_655 ? Ga2 Ga1 Ba1 75.1(2) 3_665 1_655 ? Sb1 Ga1 Ba1 162.5(3) . 1_655 ? Sb1 Ga1 Ba1 72.88(5) 1_545 1_655 ? Sb1 Ga1 Ba1 72.88(5) 1_655 1_655 ? Ba1 Ga1 Ba1 95.67(16) 1_665 1_655 ? Ga2 Ga1 Ba1 93.1(3) 16_556 . ? Ga2 Ga1 Ba1 93.1(3) 17_656 . ? Ga2 Ga1 Ba1 3.9(4) 18_666 . ? Ga2 Ga1 Ba1 75.1(2) . . ? Ga2 Ga1 Ba1 75.1(2) 2_655 . ? Ga2 Ga1 Ba1 30.9(3) 3_665 . ? Sb1 Ga1 Ba1 72.88(5) . . ? Sb1 Ga1 Ba1 72.88(5) 1_545 . ? Sb1 Ga1 Ba1 162.5(3) 1_655 . ? Ba1 Ga1 Ba1 95.67(16) 1_665 . ? Ba1 Ga1 Ba1 95.67(16) 1_655 . ? Ga2 Ga2 Ga1 125.0(4) 16_556 16_556 ? Ga2 Ga2 Ba1 62.5(4) 16_556 1_655 ? Ga1 Ga2 Ba1 172.4(8) 16_556 1_655 ? Ga2 Ga2 Ga2 90.000(2) 16_556 3_665 ? Ga1 Ga2 Ga2 44.8(3) 16_556 3_665 ? Ba1 Ga2 Ga2 140.2(2) 1_655 3_665 ? Ga2 Ga2 Ga2 90.000(2) 16_556 2_655 ? Ga1 Ga2 Ga2 44.8(3) 16_556 2_655 ? Ba1 Ga2 Ga2 140.2(2) 1_655 2_655 ? Ga2 Ga2 Ga2 59.999(6) 3_665 2_655 ? Ga2 Ga2 Ga2 90.002(1) 16_556 3_765 ? Ga1 Ga2 Ga2 135.2(3) 16_556 3_765 ? Ba1 Ga2 Ga2 39.8(2) 1_655 3_765 ? Ga2 Ga2 Ga2 179.999(4) 3_665 3_765 ? Ga2 Ga2 Ga2 120.000(4) 2_655 3_765 ? Ga2 Ga2 Ga2 90.002(1) 16_556 2_645 ? Ga1 Ga2 Ga2 135.2(3) 16_556 2_645 ? Ba1 Ga2 Ga2 39.8(2) 1_655 2_645 ? Ga2 Ga2 Ga2 120.000(3) 3_665 2_645 ? Ga2 Ga2 Ga2 179.999(6) 2_655 2_645 ? Ga2 Ga2 Ga2 60.001(2) 3_765 2_645 ? Ga2 Ga2 Ga2 55.6(4) 16_556 18_666 ? Ga1 Ga2 Ga2 74.9(5) 16_556 18_666 ? Ba1 Ga2 Ga2 111.9(5) 1_655 18_666 ? Ga2 Ga2 Ga2 34.4(4) 3_665 18_666 ? Ga2 Ga2 Ga2 65.64(13) 2_655 18_666 ? Ga2 Ga2 Ga2 145.6(4) 3_765 18_666 ? Ga2 Ga2 Ga2 114.36(14) 2_645 18_666 ? Ga2 Ga2 Ga2 55.6(4) 16_556 17_656 ? Ga1 Ga2 Ga2 74.9(5) 16_556 17_656 ? Ba1 Ga2 Ga2 111.9(5) 1_655 17_656 ? Ga2 Ga2 Ga2 65.64(13) 3_665 17_656 ? Ga2 Ga2 Ga2 34.4(4) 2_655 17_656 ? Ga2 Ga2 Ga2 114.36(14) 3_765 17_656 ? Ga2 Ga2 Ga2 145.6(4) 2_645 17_656 ? Ga2 Ga2 Ga2 48.7(3) 18_666 17_656 ? Ga2 Ga2 Ga1 27.9(3) 16_556 . ? Ga1 Ga2 Ga1 97.1(6) 16_556 . ? Ba1 Ga2 Ga1 90.4(4) 1_655 . ? Ga2 Ga2 Ga1 66.1(2) 3_665 . ? Ga2 Ga2 Ga1 66.1(2) 2_655 . ? Ga2 Ga2 Ga1 113.9(2) 3_765 . ? Ga2 Ga2 Ga1 113.9(2) 2_645 . ? Ga2 Ga2 Ga1 33.5(3) 18_666 . ? Ga2 Ga2 Ga1 33.5(3) 17_656 . ? Ga2 Ga2 Sb1 123.29(16) 16_556 16_656 ? Ga1 Ga2 Sb1 73.2(3) 16_556 16_656 ? Ba1 Ga2 Sb1 103.0(4) 1_655 16_656 ? Ga2 Ga2 Sb1 116.4(3) 3_665 16_656 ? Ga2 Ga2 Sb1 67.0(3) 2_655 16_656 ? Ga2 Ga2 Sb1 63.6(3) 3_765 16_656 ? Ga2 Ga2 Sb1 113.0(3) 2_645 16_656 ? Ga2 Ga2 Sb1 132.7(3) 18_666 16_656 ? Ga2 Ga2 Sb1 89.4(4) 17_656 16_656 ? Ga1 Ga2 Sb1 120.0(2) . 16_656 ? Ga2 Ga2 Sb1 123.29(16) 16_556 16_546 ? Ga1 Ga2 Sb1 73.2(3) 16_556 16_546 ? Ba1 Ga2 Sb1 103.0(4) 1_655 16_546 ? Ga2 Ga2 Sb1 67.0(3) 3_665 16_546 ? Ga2 Ga2 Sb1 116.4(3) 2_655 16_546 ? Ga2 Ga2 Sb1 113.0(3) 3_765 16_546 ? Ga2 Ga2 Sb1 63.6(3) 2_645 16_546 ? Ga2 Ga2 Sb1 89.4(4) 18_666 16_546 ? Ga2 Ga2 Sb1 132.7(3) 17_656 16_546 ? Ga1 Ga2 Sb1 120.0(2) . 16_546 ? Sb1 Ga2 Sb1 113.3(3) 16_656 16_546 ? _diffrn_measured_fraction_theta_max 1.000 _diffrn_reflns_theta_full 27.73 _diffrn_measured_fraction_theta_full 1.000 _refine_diff_density_max 1.022 _refine_diff_density_min -1.983 _refine_diff_density_rms 0.292 # Attachment 'Ba0.875InSb.cif' data_Ba0.875InSb _database_code_depnum_ccdc_archive 'CCDC 749806' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'Ba0.88 In Sb' _chemical_formula_sum 'Ba0.88 In Sb' _chemical_formula_weight 356.74 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source In In -0.7276 1.3100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ba Ba -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Hexagonal _symmetry_space_group_name_H-M 'P 63/m m c' _symmetry_space_group_name_Hall '-P 6c 2c' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' '-x, -y, z+1/2' 'y, -x+y, z+1/2' 'x-y, x, z+1/2' 'y, x, -z' 'x-y, -y, -z' '-x, -x+y, -z' '-y, -x, -z+1/2' '-x+y, y, -z+1/2' 'x, x-y, -z+1/2' '-x, -y, -z' 'y, -x+y, -z' 'x-y, x, -z' 'x, y, -z-1/2' '-y, x-y, -z-1/2' '-x+y, -x, -z-1/2' '-y, -x, z' '-x+y, y, z' 'x, x-y, z' 'y, x, z-1/2' 'x-y, -y, z-1/2' '-x, -x+y, z-1/2' _cell_length_a 4.8274(3) _cell_length_b 4.8274(3) _cell_length_c 18.421(2) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 120.00 _cell_volume 371.77(5) _cell_formula_units_Z 4 _cell_measurement_temperature 120(2) _cell_measurement_reflns_used 3462 _cell_measurement_theta_min 2.2 _cell_measurement_theta_max 27.4 _exptl_crystal_description irregular _exptl_crystal_colour grey _exptl_crystal_size_max 0.10 _exptl_crystal_size_mid 0.08 _exptl_crystal_size_min 0.05 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 6.374 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 596 _exptl_absorpt_coefficient_mu 22.265 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.2143 _exptl_absorpt_correction_T_max 0.4023 _exptl_absorpt_process_details ; SADABS (Sheldrick, 2003) ; _exptl_special_details ; Data collection is performed with four batch runs at \f = 0.00 \% (600 frames), at \f = 90.00 \% (600 frames), at \f = 180.00 \% (600 frames), and at \f = 270.00 (600 frames). Frame width = 0.30 \& in \w. Data are merged and treated with multi-scan absorption corrections. ; _diffrn_ambient_temperature 120(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' _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 3462 _diffrn_reflns_av_R_equivalents 0.0404 _diffrn_reflns_av_sigmaI/netI 0.0169 _diffrn_reflns_limit_h_min -6 _diffrn_reflns_limit_h_max 6 _diffrn_reflns_limit_k_min -6 _diffrn_reflns_limit_k_max 6 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_theta_min 2.21 _diffrn_reflns_theta_max 27.39 _reflns_number_total 204 _reflns_number_gt 201 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _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^)+(0.0000P)^2^+36.9863P] 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 0.0040(8) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_number_reflns 204 _refine_ls_number_parameters 18 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0495 _refine_ls_R_factor_gt 0.0489 _refine_ls_wR_factor_ref 0.1140 _refine_ls_wR_factor_gt 0.1136 _refine_ls_goodness_of_fit_ref 1.352 _refine_ls_restrained_S_all 1.352 _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 Ba1 Ba 0.0000 0.0000 0.2500 0.0176(9) Uani 0.75 12 d SP . . Ba2 Ba 0.0000 0.0000 0.0000 0.0150(8) Uani 1 12 d S . . Sb1 Sb 0.3333 0.6667 0.11875(11) 0.0156(7) Uani 1 6 d S . . In1 In 0.6667 0.3333 0.1533(3) 0.0407(16) Uani 0.50 6 d SP . . In2 In 0.8110(16) 0.1890(16) 0.2994(4) 0.041(3) Uani 0.17 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 Ba1 0.0143(11) 0.0143(11) 0.0242(17) 0.000 0.000 0.0072(6) Ba2 0.0165(9) 0.0165(9) 0.0119(12) 0.000 0.000 0.0083(5) Sb1 0.0153(8) 0.0153(8) 0.0161(11) 0.000 0.000 0.0077(4) In1 0.046(2) 0.046(2) 0.031(3) 0.000 0.000 0.0228(12) In2 0.041(4) 0.041(4) 0.029(4) 0.004(3) -0.004(3) 0.012(5) _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 Ba1 In2 1.823(12) 17_546 ? Ba1 In2 1.823(12) 3_665 ? Ba1 In2 1.823(12) 18_666 ? Ba1 In2 1.823(12) 2_545 ? Ba1 In2 1.823(12) 16_456 ? Ba1 In2 1.823(12) 1_455 ? Ba1 In1 3.307(3) 16_556 ? Ba1 In1 3.307(3) 1_445 ? Ba1 In1 3.307(3) 16_446 ? Ba1 In1 3.307(3) . ? Ba1 In1 3.307(3) 16_456 ? Ba1 In1 3.307(3) 1_455 ? Ba2 Sb1 3.5430(12) . ? Ba2 Sb1 3.5430(12) 13 ? Ba2 Sb1 3.5430(12) 13_665 ? Ba2 Sb1 3.5430(12) 1_445 ? Ba2 Sb1 3.5431(12) 13_565 ? Ba2 Sb1 3.5431(12) 1_545 ? Sb1 In2 2.852(5) 16_566 ? Sb1 In2 2.852(5) 18_676 ? Sb1 In2 2.852(5) 17_556 ? Sb1 In2 2.852(5) 16_456 ? Sb1 In2 2.852(5) 17_656 ? Sb1 In2 2.852(5) 18_666 ? Sb1 In1 2.8590(13) . ? Sb1 In1 2.8590(13) 1_565 ? Sb1 In1 2.8590(13) 1_455 ? In1 In2 1.488(12) 16_556 ? In1 In2 1.488(12) 17_656 ? In1 In2 1.488(12) 18_666 ? In1 Sb1 2.8590(13) 1_545 ? In1 Sb1 2.8590(13) 1_655 ? In1 In2 2.949(11) 2_655 ? In1 In2 2.949(11) 3_665 ? In1 In2 2.949(11) . ? In1 Ba1 3.307(3) 1_665 ? In1 Ba1 3.307(3) 1_655 ? In2 In1 1.488(12) 16_556 ? In2 In2 1.819(16) 16_556 ? In2 Ba1 1.823(12) 1_655 ? In2 In2 2.09(2) 3_665 ? In2 In2 2.09(2) 2_655 ? In2 In2 2.74(2) 3_765 ? In2 In2 2.74(2) 2_645 ? In2 In2 2.77(2) 18_666 ? In2 In2 2.77(2) 17_656 ? In2 Sb1 2.852(5) 16_656 ? In2 Sb1 2.852(5) 16_546 ? 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 In2 Ba1 In2 128.64(16) 17_546 3_665 ? In2 Ba1 In2 97.3(4) 17_546 18_666 ? In2 Ba1 In2 59.8(6) 3_665 18_666 ? In2 Ba1 In2 59.8(6) 17_546 2_545 ? In2 Ba1 In2 97.3(4) 3_665 2_545 ? In2 Ba1 In2 128.64(16) 18_666 2_545 ? In2 Ba1 In2 97.3(4) 17_546 16_456 ? In2 Ba1 In2 128.64(16) 3_665 16_456 ? In2 Ba1 In2 97.3(4) 18_666 16_456 ? In2 Ba1 In2 128.64(16) 2_545 16_456 ? In2 Ba1 In2 128.64(16) 17_546 1_455 ? In2 Ba1 In2 97.3(4) 3_665 1_455 ? In2 Ba1 In2 128.64(16) 18_666 1_455 ? In2 Ba1 In2 97.3(4) 2_545 1_455 ? In2 Ba1 In2 59.8(6) 16_456 1_455 ? In2 Ba1 In1 129.33(10) 17_546 16_556 ? In2 Ba1 In1 2.7(3) 3_665 16_556 ? In2 Ba1 In1 62.5(3) 18_666 16_556 ? In2 Ba1 In1 95.5(2) 2_545 16_556 ? In2 Ba1 In1 129.33(10) 16_456 16_556 ? In2 Ba1 In1 95.5(2) 1_455 16_556 ? In2 Ba1 In1 2.7(3) 17_546 1_445 ? In2 Ba1 In1 129.33(10) 3_665 1_445 ? In2 Ba1 In1 95.5(2) 18_666 1_445 ? In2 Ba1 In1 62.5(3) 2_545 1_445 ? In2 Ba1 In1 95.5(2) 16_456 1_445 ? In2 Ba1 In1 129.33(10) 1_455 1_445 ? In1 Ba1 In1 130.16(5) 16_556 1_445 ? In2 Ba1 In1 62.5(3) 17_546 16_446 ? In2 Ba1 In1 95.5(2) 3_665 16_446 ? In2 Ba1 In1 129.33(10) 18_666 16_446 ? In2 Ba1 In1 2.7(3) 2_545 16_446 ? In2 Ba1 In1 129.33(10) 16_456 16_446 ? In2 Ba1 In1 95.5(2) 1_455 16_446 ? In1 Ba1 In1 93.74(12) 16_556 16_446 ? In1 Ba1 In1 65.15(17) 1_445 16_446 ? In2 Ba1 In1 95.5(2) 17_546 . ? In2 Ba1 In1 62.5(3) 3_665 . ? In2 Ba1 In1 2.7(3) 18_666 . ? In2 Ba1 In1 129.33(10) 2_545 . ? In2 Ba1 In1 95.5(2) 16_456 . ? In2 Ba1 In1 129.33(10) 1_455 . ? In1 Ba1 In1 65.15(17) 16_556 . ? In1 Ba1 In1 93.74(12) 1_445 . ? In1 Ba1 In1 130.16(5) 16_446 . ? In2 Ba1 In1 129.33(10) 17_546 16_456 ? In2 Ba1 In1 95.5(2) 3_665 16_456 ? In2 Ba1 In1 129.33(10) 18_666 16_456 ? In2 Ba1 In1 95.5(2) 2_545 16_456 ? In2 Ba1 In1 62.5(3) 16_456 16_456 ? In2 Ba1 In1 2.7(3) 1_455 16_456 ? In1 Ba1 In1 93.74(12) 16_556 16_456 ? In1 Ba1 In1 130.16(5) 1_445 16_456 ? In1 Ba1 In1 93.74(12) 16_446 16_456 ? In1 Ba1 In1 130.16(5) . 16_456 ? In2 Ba1 In1 95.5(2) 17_546 1_455 ? In2 Ba1 In1 129.33(10) 3_665 1_455 ? In2 Ba1 In1 95.5(2) 18_666 1_455 ? In2 Ba1 In1 129.33(10) 2_545 1_455 ? In2 Ba1 In1 2.7(3) 16_456 1_455 ? In2 Ba1 In1 62.5(3) 1_455 1_455 ? In1 Ba1 In1 130.16(5) 16_556 1_455 ? In1 Ba1 In1 93.74(12) 1_445 1_455 ? In1 Ba1 In1 130.16(5) 16_446 1_455 ? In1 Ba1 In1 93.74(12) . 1_455 ? In1 Ba1 In1 65.15(17) 16_456 1_455 ? Sb1 Ba2 Sb1 180.0 . 13 ? Sb1 Ba2 Sb1 94.12(4) . 13_665 ? Sb1 Ba2 Sb1 85.88(4) 13 13_665 ? Sb1 Ba2 Sb1 85.88(4) . 1_445 ? Sb1 Ba2 Sb1 94.12(4) 13 1_445 ? Sb1 Ba2 Sb1 180.00(5) 13_665 1_445 ? Sb1 Ba2 Sb1 94.12(4) . 13_565 ? Sb1 Ba2 Sb1 85.88(4) 13 13_565 ? Sb1 Ba2 Sb1 85.88(4) 13_665 13_565 ? Sb1 Ba2 Sb1 94.12(4) 1_445 13_565 ? Sb1 Ba2 Sb1 85.88(4) . 1_545 ? Sb1 Ba2 Sb1 94.12(4) 13 1_545 ? Sb1 Ba2 Sb1 94.12(4) 13_665 1_545 ? Sb1 Ba2 Sb1 85.88(4) 1_445 1_545 ? Sb1 Ba2 Sb1 180.00(5) 13_565 1_545 ? Sb1 Ba2 In1 44.30(2) . . ? Sb1 Ba2 In1 135.70(2) 13 . ? Sb1 Ba2 In1 83.51(7) 13_665 . ? Sb1 Ba2 In1 96.49(7) 1_445 . ? Sb1 Ba2 In1 135.70(2) 13_565 . ? Sb1 Ba2 In1 44.30(2) 1_545 . ? Sb1 Ba2 In1 135.70(2) . 13 ? Sb1 Ba2 In1 44.30(2) 13 13 ? Sb1 Ba2 In1 96.49(7) 13_665 13 ? Sb1 Ba2 In1 83.51(7) 1_445 13 ? Sb1 Ba2 In1 44.30(2) 13_565 13 ? Sb1 Ba2 In1 135.70(2) 1_545 13 ? In1 Ba2 In1 180.0 . 13 ? Sb1 Ba2 In1 83.51(7) . 13_665 ? Sb1 Ba2 In1 96.49(7) 13 13_665 ? Sb1 Ba2 In1 44.30(2) 13_665 13_665 ? Sb1 Ba2 In1 135.70(2) 1_445 13_665 ? Sb1 Ba2 In1 44.30(2) 13_565 13_665 ? Sb1 Ba2 In1 135.70(2) 1_545 13_665 ? In1 Ba2 In1 105.07(9) . 13_665 ? In1 Ba2 In1 74.93(9) 13 13_665 ? Sb1 Ba2 In1 96.49(7) . 1_445 ? Sb1 Ba2 In1 83.51(7) 13 1_445 ? Sb1 Ba2 In1 135.70(2) 13_665 1_445 ? Sb1 Ba2 In1 44.30(2) 1_445 1_445 ? Sb1 Ba2 In1 135.70(2) 13_565 1_445 ? Sb1 Ba2 In1 44.30(2) 1_545 1_445 ? In1 Ba2 In1 74.93(9) . 1_445 ? In1 Ba2 In1 105.07(9) 13 1_445 ? In1 Ba2 In1 180.00(12) 13_665 1_445 ? Sb1 Ba2 In1 135.70(2) . 13_655 ? Sb1 Ba2 In1 44.30(2) 13 13_655 ? Sb1 Ba2 In1 44.30(2) 13_665 13_655 ? Sb1 Ba2 In1 135.70(2) 1_445 13_655 ? Sb1 Ba2 In1 96.49(7) 13_565 13_655 ? Sb1 Ba2 In1 83.51(7) 1_545 13_655 ? In1 Ba2 In1 105.07(9) . 13_655 ? In1 Ba2 In1 74.93(9) 13 13_655 ? In1 Ba2 In1 74.93(9) 13_665 13_655 ? In1 Ba2 In1 105.07(9) 1_445 13_655 ? Sb1 Ba2 In1 44.30(2) . 1_455 ? Sb1 Ba2 In1 135.70(2) 13 1_455 ? Sb1 Ba2 In1 135.70(2) 13_665 1_455 ? Sb1 Ba2 In1 44.30(2) 1_445 1_455 ? Sb1 Ba2 In1 83.51(7) 13_565 1_455 ? Sb1 Ba2 In1 96.49(7) 1_545 1_455 ? In1 Ba2 In1 74.93(9) . 1_455 ? In1 Ba2 In1 105.07(9) 13 1_455 ? In1 Ba2 In1 105.07(9) 13_665 1_455 ? In1 Ba2 In1 74.93(9) 1_445 1_455 ? In1 Ba2 In1 180.00(12) 13_655 1_455 ? In2 Sb1 In2 43.0(5) 16_566 18_676 ? In2 Sb1 In2 94.6(2) 16_566 17_556 ? In2 Sb1 In2 57.3(5) 18_676 17_556 ? In2 Sb1 In2 115.6(3) 16_566 16_456 ? In2 Sb1 In2 94.6(2) 18_676 16_456 ? In2 Sb1 In2 43.0(5) 17_556 16_456 ? In2 Sb1 In2 57.3(5) 16_566 17_656 ? In2 Sb1 In2 94.6(2) 18_676 17_656 ? In2 Sb1 In2 115.6(3) 17_556 17_656 ? In2 Sb1 In2 94.6(2) 16_456 17_656 ? In2 Sb1 In2 94.6(2) 16_566 18_666 ? In2 Sb1 In2 115.6(3) 18_676 18_666 ? In2 Sb1 In2 94.6(2) 17_556 18_666 ? In2 Sb1 In2 57.3(5) 16_456 18_666 ? In2 Sb1 In2 43.0(5) 17_656 18_666 ? In2 Sb1 In1 86.9(3) 16_566 . ? In2 Sb1 In1 124.4(2) 18_676 . ? In2 Sb1 In1 124.4(2) 17_556 . ? In2 Sb1 In1 86.9(3) 16_456 . ? In2 Sb1 In1 30.2(3) 17_656 . ? In2 Sb1 In1 30.2(3) 18_666 . ? In2 Sb1 In1 30.2(3) 16_566 1_565 ? In2 Sb1 In1 30.2(3) 18_676 1_565 ? In2 Sb1 In1 86.9(3) 17_556 1_565 ? In2 Sb1 In1 124.4(2) 16_456 1_565 ? In2 Sb1 In1 86.9(3) 17_656 1_565 ? In2 Sb1 In1 124.4(2) 18_666 1_565 ? In1 Sb1 In1 115.18(8) . 1_565 ? In2 Sb1 In1 124.4(2) 16_566 1_455 ? In2 Sb1 In1 86.9(3) 18_676 1_455 ? In2 Sb1 In1 30.2(3) 17_556 1_455 ? In2 Sb1 In1 30.2(3) 16_456 1_455 ? In2 Sb1 In1 124.4(2) 17_656 1_455 ? In2 Sb1 In1 86.9(3) 18_666 1_455 ? In1 Sb1 In1 115.18(8) . 1_455 ? In1 Sb1 In1 115.18(8) 1_565 1_455 ? In2 Sb1 Ba2 158.2(2) 16_566 . ? In2 Sb1 Ba2 158.2(2) 18_676 . ? In2 Sb1 Ba2 106.0(2) 17_556 . ? In2 Sb1 Ba2 77.04(16) 16_456 . ? In2 Sb1 Ba2 106.0(2) 17_656 . ? In2 Sb1 Ba2 77.04(16) 18_666 . ? In1 Sb1 Ba2 75.77(8) . . ? In1 Sb1 Ba2 154.75(12) 1_565 . ? In1 Sb1 Ba2 75.77(8) 1_455 . ? In2 Sb1 Ba2 106.0(2) 16_566 1_565 ? In2 Sb1 Ba2 77.04(16) 18_676 1_565 ? In2 Sb1 Ba2 77.04(16) 17_556 1_565 ? In2 Sb1 Ba2 106.0(2) 16_456 1_565 ? In2 Sb1 Ba2 158.2(2) 17_656 1_565 ? In2 Sb1 Ba2 158.2(2) 18_666 1_565 ? In1 Sb1 Ba2 154.75(12) . 1_565 ? In1 Sb1 Ba2 75.77(8) 1_565 1_565 ? In1 Sb1 Ba2 75.77(8) 1_455 1_565 ? Ba2 Sb1 Ba2 85.88(4) . 1_565 ? In2 Sb1 Ba2 77.04(16) 16_566 1_665 ? In2 Sb1 Ba2 106.0(2) 18_676 1_665 ? In2 Sb1 Ba2 158.2(2) 17_556 1_665 ? In2 Sb1 Ba2 158.2(2) 16_456 1_665 ? In2 Sb1 Ba2 77.04(16) 17_656 1_665 ? In2 Sb1 Ba2 106.0(2) 18_666 1_665 ? In1 Sb1 Ba2 75.77(8) . 1_665 ? In1 Sb1 Ba2 75.77(8) 1_565 1_665 ? In1 Sb1 Ba2 154.75(12) 1_455 1_665 ? Ba2 Sb1 Ba2 85.88(4) . 1_665 ? Ba2 Sb1 Ba2 85.88(4) 1_565 1_665 ? In2 In1 In2 89.2(6) 16_556 17_656 ? In2 In1 In2 89.2(6) 16_556 18_666 ? In2 In1 In2 89.2(6) 17_656 18_666 ? In2 In1 Sb1 74.64(19) 16_556 1_545 ? In2 In1 Sb1 157.0(5) 17_656 1_545 ? In2 In1 Sb1 74.64(19) 18_666 1_545 ? In2 In1 Sb1 74.64(19) 16_556 1_655 ? In2 In1 Sb1 74.64(19) 17_656 1_655 ? In2 In1 Sb1 157.0(5) 18_666 1_655 ? Sb1 In1 Sb1 115.18(8) 1_545 1_655 ? In2 In1 Sb1 157.0(5) 16_556 . ? In2 In1 Sb1 74.65(19) 17_656 . ? In2 In1 Sb1 74.65(19) 18_666 . ? Sb1 In1 Sb1 115.19(8) 1_545 . ? Sb1 In1 Sb1 115.19(8) 1_655 . ? In2 In1 In2 68.4(5) 16_556 2_655 ? In2 In1 In2 30.0(3) 17_656 2_655 ? In2 In1 In2 68.4(5) 18_666 2_655 ? Sb1 In1 In2 127.0(3) 1_545 2_655 ? Sb1 In1 In2 90.22(16) 1_655 2_655 ? Sb1 In1 In2 90.22(15) . 2_655 ? In2 In1 In2 68.4(5) 16_556 3_665 ? In2 In1 In2 68.4(5) 17_656 3_665 ? In2 In1 In2 30.0(3) 18_666 3_665 ? Sb1 In1 In2 90.22(16) 1_545 3_665 ? Sb1 In1 In2 127.0(3) 1_655 3_665 ? Sb1 In1 In2 90.22(15) . 3_665 ? In2 In1 In2 41.5(4) 2_655 3_665 ? In2 In1 In2 30.0(3) 16_556 . ? In2 In1 In2 68.4(5) 17_656 . ? In2 In1 In2 68.4(5) 18_666 . ? Sb1 In1 In2 90.22(15) 1_545 . ? Sb1 In1 In2 90.22(15) 1_655 . ? Sb1 In1 In2 127.0(3) . . ? In2 In1 In2 41.5(4) 2_655 . ? In2 In1 In2 41.5(4) 3_665 . ? In2 In1 Ba1 91.5(3) 16_556 1_665 ? In2 In1 Ba1 3.2(4) 17_656 1_665 ? In2 In1 Ba1 91.5(3) 18_666 1_665 ? Sb1 In1 Ba1 160.3(2) 1_545 1_665 ? Sb1 In1 Ba1 73.09(4) 1_655 1_665 ? Sb1 In1 Ba1 73.10(4) . 1_665 ? In2 In1 Ba1 33.3(2) 2_655 1_665 ? In2 In1 Ba1 71.4(2) 3_665 1_665 ? In2 In1 Ba1 71.4(2) . 1_665 ? In2 In1 Ba1 3.2(4) 16_556 1_655 ? In2 In1 Ba1 91.5(3) 17_656 1_655 ? In2 In1 Ba1 91.5(3) 18_666 1_655 ? Sb1 In1 Ba1 73.09(4) 1_545 1_655 ? Sb1 In1 Ba1 73.09(4) 1_655 1_655 ? Sb1 In1 Ba1 160.3(2) . 1_655 ? In2 In1 Ba1 71.41(19) 2_655 1_655 ? In2 In1 Ba1 71.41(19) 3_665 1_655 ? In2 In1 Ba1 33.3(2) . 1_655 ? Ba1 In1 Ba1 93.74(12) 1_665 1_655 ? In2 In1 Ba1 91.5(3) 16_556 . ? In2 In1 Ba1 91.5(3) 17_656 . ? In2 In1 Ba1 3.2(4) 18_666 . ? Sb1 In1 Ba1 73.09(4) 1_545 . ? Sb1 In1 Ba1 160.3(2) 1_655 . ? Sb1 In1 Ba1 73.10(4) . . ? In2 In1 Ba1 71.4(2) 2_655 . ? In2 In1 Ba1 33.3(2) 3_665 . ? In2 In1 Ba1 71.4(2) . . ? Ba1 In1 Ba1 93.74(12) 1_665 . ? Ba1 In1 Ba1 93.74(12) 1_655 . ? In1 In2 In2 125.8(4) 16_556 16_556 ? In1 In2 Ba1 174.1(7) 16_556 1_655 ? In2 In2 Ba1 60.1(3) 16_556 1_655 ? In1 In2 In2 45.4(3) 16_556 3_665 ? In2 In2 In2 90.000(1) 16_556 3_665 ? Ba1 In2 In2 138.6(2) 1_655 3_665 ? In1 In2 In2 45.4(3) 16_556 2_655 ? In2 In2 In2 90.000(2) 16_556 2_655 ? Ba1 In2 In2 138.6(2) 1_655 2_655 ? In2 In2 In2 60.000(6) 3_665 2_655 ? In1 In2 In2 134.6(3) 16_556 3_765 ? In2 In2 In2 90.000(1) 16_556 3_765 ? Ba1 In2 In2 41.36(19) 1_655 3_765 ? In2 In2 In2 180.000(7) 3_665 3_765 ? In2 In2 In2 120.000(4) 2_655 3_765 ? In1 In2 In2 134.6(3) 16_556 2_645 ? In2 In2 In2 90.000(1) 16_556 2_645 ? Ba1 In2 In2 41.36(19) 1_655 2_645 ? In2 In2 In2 120.000(3) 3_665 2_645 ? In2 In2 In2 180.0(6) 2_655 2_645 ? In2 In2 In2 60.000(3) 3_765 2_645 ? In1 In2 In2 81.6(6) 16_556 18_666 ? In2 In2 In2 49.0(4) 16_556 18_666 ? Ba1 In2 In2 103.8(4) 1_655 18_666 ? In2 In2 In2 41.0(4) 3_665 18_666 ? In2 In2 In2 67.84(14) 2_655 18_666 ? In2 In2 In2 139.0(4) 3_765 18_666 ? In2 In2 In2 112.16(15) 2_645 18_666 ? In1 In2 In2 81.6(6) 16_556 17_656 ? In2 In2 In2 49.0(4) 16_556 17_656 ? Ba1 In2 In2 103.8(4) 1_655 17_656 ? In2 In2 In2 67.84(14) 3_665 17_656 ? In2 In2 In2 41.0(4) 2_655 17_656 ? In2 In2 In2 112.16(15) 3_765 17_656 ? In2 In2 In2 139.0(4) 2_645 17_656 ? In2 In2 In2 44.3(3) 18_666 17_656 ? In1 In2 Sb1 75.1(2) 16_556 16_656 ? In2 In2 Sb1 121.92(14) 16_556 16_656 ? Ba1 In2 Sb1 101.9(3) 1_655 16_656 ? In2 In2 Sb1 118.7(3) 3_665 16_656 ? In2 In2 Sb1 68.5(3) 2_655 16_656 ? In2 In2 Sb1 61.3(3) 3_765 16_656 ? In2 In2 Sb1 111.5(2) 2_645 16_656 ? In2 In2 Sb1 135.2(3) 18_666 16_656 ? In2 In2 Sb1 94.1(4) 17_656 16_656 ? In1 In2 Sb1 75.1(2) 16_556 16_546 ? In2 In2 Sb1 121.92(15) 16_556 16_546 ? Ba1 In2 Sb1 101.9(3) 1_655 16_546 ? In2 In2 Sb1 68.5(3) 3_665 16_546 ? In2 In2 Sb1 118.7(3) 2_655 16_546 ? In2 In2 Sb1 111.5(3) 3_765 16_546 ? In2 In2 Sb1 61.3(3) 2_645 16_546 ? In2 In2 Sb1 94.1(4) 18_666 16_546 ? In2 In2 Sb1 135.2(3) 17_656 16_546 ? Sb1 In2 Sb1 115.6(3) 16_656 16_546 ? In1 In2 In1 101.7(6) 16_556 . ? In2 In2 In1 24.2(3) 16_556 . ? Ba1 In2 In1 84.2(3) 1_655 . ? In2 In2 In1 69.2(2) 3_665 . ? In2 In2 In1 69.2(2) 2_655 . ? In2 In2 In1 110.8(2) 3_765 . ? In2 In2 In1 110.8(2) 2_645 . ? In2 In2 In1 30.0(2) 18_666 . ? In2 In2 In1 30.0(2) 17_656 . ? Sb1 In2 In1 120.61(19) 16_656 . ? Sb1 In2 In1 120.61(19) 16_546 . ? _diffrn_measured_fraction_theta_max 1.000 _diffrn_reflns_theta_full 27.39 _diffrn_measured_fraction_theta_full 1.000 _refine_diff_density_max 1.942 _refine_diff_density_min -2.990 _refine_diff_density_rms 0.432 # Attachment 'ESI_SrGaSb_free_SOF.cif' data_ESI_SrGaSb_free_SOF _database_code_depnum_ccdc_archive 'CCDC 749807' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'Ga0.83 Sb Sr0.88' _chemical_formula_sum 'Ga0.83 Sb Sr0.88' _chemical_formula_weight 253.13 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Sr Sr -1.5307 3.2498 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Hexagonal _symmetry_space_group_name_H-M 'P 63/m m c' _symmetry_space_group_name_Hall '-P 6c 2c' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' '-x, -y, z+1/2' 'y, -x+y, z+1/2' 'x-y, x, z+1/2' 'y, x, -z' 'x-y, -y, -z' '-x, -x+y, -z' '-y, -x, -z+1/2' '-x+y, y, -z+1/2' 'x, x-y, -z+1/2' '-x, -y, -z' 'y, -x+y, -z' 'x-y, x, -z' 'x, y, -z-1/2' '-y, x-y, -z-1/2' '-x+y, -x, -z-1/2' '-y, -x, z' '-x+y, y, z' 'x, x-y, z' 'y, x, z-1/2' 'x-y, -y, z-1/2' '-x, -x+y, z-1/2' _cell_length_a 4.5409(8) _cell_length_b 4.5409(8) _cell_length_c 17.486(4) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 120.00 _cell_volume 312.26(11) _cell_formula_units_Z 4 _cell_measurement_temperature 120(2) _cell_measurement_reflns_used 3226 _cell_measurement_theta_min 2.3 _cell_measurement_theta_max 28.1 _exptl_crystal_description irregular _exptl_crystal_colour grey _exptl_crystal_size_max 0.07 _exptl_crystal_size_mid 0.06 _exptl_crystal_size_min 0.05 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 5.384 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 434 _exptl_absorpt_coefficient_mu 29.659 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.2306 _exptl_absorpt_correction_T_max 0.3077 _exptl_absorpt_process_details ; SADABS (Sheldrick, 2003) ; _exptl_special_details ; Data collection is performed with four batch runs at \f = 0.00 \% (600 frames), at \f = 90.00 \% (600 frames), at \f = 180.00 \% (600 frames), and at \f = 270.00 (600 frames). Frame width = 0.30 \& in \w. Data are merged and treated with multi-scan absorption corrections. ; _diffrn_ambient_temperature 120(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' _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 3226 _diffrn_reflns_av_R_equivalents 0.0281 _diffrn_reflns_av_sigmaI/netI 0.0107 _diffrn_reflns_limit_h_min -5 _diffrn_reflns_limit_h_max 5 _diffrn_reflns_limit_k_min -5 _diffrn_reflns_limit_k_max 6 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_theta_min 2.33 _diffrn_reflns_theta_max 28.14 _reflns_number_total 180 _reflns_number_gt 172 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _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^)+(0.0247P)^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 none _refine_ls_extinction_coef ? _refine_ls_number_reflns 180 _refine_ls_number_parameters 20 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0197 _refine_ls_R_factor_gt 0.0181 _refine_ls_wR_factor_ref 0.0417 _refine_ls_wR_factor_gt 0.0413 _refine_ls_goodness_of_fit_ref 1.160 _refine_ls_restrained_S_all 1.160 _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 Sr1 Sr 0.0000 0.0000 0.2500 0.0124(4) Uani 0.757(3) 12 d SP . . Sr2 Sr 0.0000 0.0000 0.0000 0.0125(2) Uani 1 12 d S . . Sb1 Sb 0.3333 0.6667 0.12122(2) 0.01249(19) Uani 1 6 d S . . Ga1 Ga 0.6667 0.3333 0.15746(12) 0.0213(7) Uani 0.427(3) 6 d SP . . Ga2 Ga 0.8158(4) 0.1842(4) 0.29358(16) 0.0119(9) Uani 0.138(2) 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 Sr1 0.0096(4) 0.0096(4) 0.0181(6) 0.000 0.000 0.0048(2) Sr2 0.0139(3) 0.0139(3) 0.0097(4) 0.000 0.000 0.00693(16) Sb1 0.0132(2) 0.0132(2) 0.0111(3) 0.000 0.000 0.00658(11) Ga1 0.0255(9) 0.0255(9) 0.0129(11) 0.000 0.000 0.0127(5) Ga2 0.0117(12) 0.0117(12) 0.0094(16) 0.0011(6) -0.0011(6) 0.0038(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 Sr1 Ga2 1.637(3) 17_546 ? Sr1 Ga2 1.637(3) 3_665 ? Sr1 Ga2 1.637(3) 18_666 ? Sr1 Ga2 1.637(3) 2_545 ? Sr1 Ga2 1.637(3) 16_456 ? Sr1 Ga2 1.637(3) 1_455 ? Sr1 Ga1 3.0808(11) 16_556 ? Sr1 Ga1 3.0808(11) 1_445 ? Sr1 Ga1 3.0808(11) 16_446 ? Sr1 Ga1 3.0809(11) . ? Sr1 Ga1 3.0809(11) 16_456 ? Sr1 Ga1 3.0809(11) 1_455 ? Sr2 Sb1 3.3714(5) 13 ? Sr2 Sb1 3.3714(5) 13_665 ? Sr2 Sb1 3.3714(5) 1_445 ? Sr2 Sb1 3.3715(5) . ? Sr2 Sb1 3.3715(5) 13_565 ? Sr2 Sb1 3.3715(5) 1_545 ? Sr2 Ga1 3.8019(16) . ? Sr2 Ga1 3.8019(16) 13 ? Sr2 Ga1 3.8019(16) 13_665 ? Sr2 Ga1 3.8019(16) 1_445 ? Sr2 Ga1 3.8020(16) 13_655 ? Sr2 Ga1 3.8020(16) 1_455 ? Sb1 Ga1 2.6972(7) . ? Sb1 Ga1 2.6972(7) 1_565 ? Sb1 Ga1 2.6972(7) 1_455 ? Sb1 Ga2 2.7191(16) 16_566 ? Sb1 Ga2 2.7191(16) 18_676 ? Sb1 Ga2 2.7191(16) 17_556 ? Sb1 Ga2 2.7191(16) 16_456 ? Sb1 Ga2 2.7191(16) 17_656 ? Sb1 Ga2 2.7191(16) 18_666 ? Sb1 Sr2 3.3714(5) 1_565 ? Sb1 Sr2 3.3714(5) 1_665 ? Ga1 Ga2 1.452(3) 16_556 ? Ga1 Ga2 1.452(3) 17_656 ? Ga1 Ga2 1.452(3) 18_666 ? Ga1 Ga2 2.653(3) . ? Ga1 Ga2 2.653(3) 2_655 ? Ga1 Ga2 2.653(3) 3_665 ? Ga1 Sb1 2.6972(7) 1_545 ? Ga1 Sb1 2.6972(7) 1_655 ? Ga1 Sr1 3.0809(11) 1_665 ? Ga1 Sr1 3.0809(11) 1_655 ? Ga2 Ga1 1.452(3) 16_556 ? Ga2 Ga2 1.524(6) 16_556 ? Ga2 Sr1 1.637(3) 1_655 ? Ga2 Ga2 2.031(5) 3_665 ? Ga2 Ga2 2.031(5) 2_655 ? Ga2 Ga2 2.509(5) 3_765 ? Ga2 Ga2 2.509(5) 2_645 ? Ga2 Ga2 2.540(5) 18_666 ? Ga2 Ga2 2.540(5) 17_656 ? Ga2 Sb1 2.7191(16) 16_656 ? Ga2 Sb1 2.7191(16) 16_546 ? 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 Ga2 Sr1 Ga2 127.47(5) 17_546 3_665 ? Ga2 Sr1 Ga2 100.08(13) 17_546 18_666 ? Ga2 Sr1 Ga2 55.5(2) 3_665 18_666 ? Ga2 Sr1 Ga2 55.5(2) 17_546 2_545 ? Ga2 Sr1 Ga2 100.08(13) 3_665 2_545 ? Ga2 Sr1 Ga2 127.47(5) 18_666 2_545 ? Ga2 Sr1 Ga2 100.08(13) 17_546 16_456 ? Ga2 Sr1 Ga2 127.47(5) 3_665 16_456 ? Ga2 Sr1 Ga2 100.08(13) 18_666 16_456 ? Ga2 Sr1 Ga2 127.47(5) 2_545 16_456 ? Ga2 Sr1 Ga2 127.47(5) 17_546 1_455 ? Ga2 Sr1 Ga2 100.08(13) 3_665 1_455 ? Ga2 Sr1 Ga2 127.47(5) 18_666 1_455 ? Ga2 Sr1 Ga2 100.08(13) 2_545 1_455 ? Ga2 Sr1 Ga2 55.5(2) 16_456 1_455 ? Ga2 Sr1 Ga1 128.39(4) 17_546 16_556 ? Ga2 Sr1 Ga1 3.94(11) 3_665 16_556 ? Ga2 Sr1 Ga1 59.43(11) 18_666 16_556 ? Ga2 Sr1 Ga1 97.59(7) 2_545 16_556 ? Ga2 Sr1 Ga1 128.39(4) 16_456 16_556 ? Ga2 Sr1 Ga1 97.59(7) 1_455 16_556 ? Ga2 Sr1 Ga1 3.94(11) 17_546 1_445 ? Ga2 Sr1 Ga1 128.39(4) 3_665 1_445 ? Ga2 Sr1 Ga1 97.59(7) 18_666 1_445 ? Ga2 Sr1 Ga1 59.43(11) 2_545 1_445 ? Ga2 Sr1 Ga1 97.59(7) 16_456 1_445 ? Ga2 Sr1 Ga1 128.39(4) 1_455 1_445 ? Ga1 Sr1 Ga1 129.639(19) 16_556 1_445 ? Ga2 Sr1 Ga1 59.43(11) 17_546 16_446 ? Ga2 Sr1 Ga1 97.59(7) 3_665 16_446 ? Ga2 Sr1 Ga1 128.39(4) 18_666 16_446 ? Ga2 Sr1 Ga1 3.94(11) 2_545 16_446 ? Ga2 Sr1 Ga1 128.39(4) 16_456 16_446 ? Ga2 Sr1 Ga1 97.59(7) 1_455 16_446 ? Ga1 Sr1 Ga1 94.95(4) 16_556 16_446 ? Ga1 Sr1 Ga1 63.37(7) 1_445 16_446 ? Ga2 Sr1 Ga1 97.59(7) 17_546 . ? Ga2 Sr1 Ga1 59.43(11) 3_665 . ? Ga2 Sr1 Ga1 3.94(11) 18_666 . ? Ga2 Sr1 Ga1 128.39(4) 2_545 . ? Ga2 Sr1 Ga1 97.59(7) 16_456 . ? Ga2 Sr1 Ga1 128.39(4) 1_455 . ? Ga1 Sr1 Ga1 63.37(7) 16_556 . ? Ga1 Sr1 Ga1 94.95(4) 1_445 . ? Ga1 Sr1 Ga1 129.638(19) 16_446 . ? Ga2 Sr1 Ga1 128.39(4) 17_546 16_456 ? Ga2 Sr1 Ga1 97.59(7) 3_665 16_456 ? Ga2 Sr1 Ga1 128.39(4) 18_666 16_456 ? Ga2 Sr1 Ga1 97.59(7) 2_545 16_456 ? Ga2 Sr1 Ga1 59.43(11) 16_456 16_456 ? Ga2 Sr1 Ga1 3.94(11) 1_455 16_456 ? Ga1 Sr1 Ga1 94.95(4) 16_556 16_456 ? Ga1 Sr1 Ga1 129.637(19) 1_445 16_456 ? Ga1 Sr1 Ga1 94.95(4) 16_446 16_456 ? Ga1 Sr1 Ga1 129.638(19) . 16_456 ? Ga2 Sr1 Ga1 97.59(7) 17_546 1_455 ? Ga2 Sr1 Ga1 128.39(4) 3_665 1_455 ? Ga2 Sr1 Ga1 97.59(7) 18_666 1_455 ? Ga2 Sr1 Ga1 128.39(4) 2_545 1_455 ? Ga2 Sr1 Ga1 3.94(11) 16_456 1_455 ? Ga2 Sr1 Ga1 59.43(11) 1_455 1_455 ? Ga1 Sr1 Ga1 129.637(19) 16_556 1_455 ? Ga1 Sr1 Ga1 94.95(4) 1_445 1_455 ? Ga1 Sr1 Ga1 129.637(19) 16_446 1_455 ? Ga1 Sr1 Ga1 94.95(4) . 1_455 ? Ga1 Sr1 Ga1 63.37(7) 16_456 1_455 ? Sb1 Sr2 Sb1 84.666(14) 13 13_665 ? Sb1 Sr2 Sb1 95.334(14) 13 1_445 ? Sb1 Sr2 Sb1 180.000(10) 13_665 1_445 ? Sb1 Sr2 Sb1 180.000(10) 13 . ? Sb1 Sr2 Sb1 95.334(14) 13_665 . ? Sb1 Sr2 Sb1 84.666(14) 1_445 . ? Sb1 Sr2 Sb1 84.665(14) 13 13_565 ? Sb1 Sr2 Sb1 84.665(14) 13_665 13_565 ? Sb1 Sr2 Sb1 95.335(14) 1_445 13_565 ? Sb1 Sr2 Sb1 95.334(14) . 13_565 ? Sb1 Sr2 Sb1 95.335(14) 13 1_545 ? Sb1 Sr2 Sb1 95.335(14) 13_665 1_545 ? Sb1 Sr2 Sb1 84.665(14) 1_445 1_545 ? Sb1 Sr2 Sb1 84.666(14) . 1_545 ? Sb1 Sr2 Sb1 180.000(10) 13_565 1_545 ? Sb1 Sr2 Ga1 136.341(8) 13 . ? Sb1 Sr2 Ga1 85.36(3) 13_665 . ? Sb1 Sr2 Ga1 94.64(3) 1_445 . ? Sb1 Sr2 Ga1 43.659(8) . . ? Sb1 Sr2 Ga1 136.340(8) 13_565 . ? Sb1 Sr2 Ga1 43.660(8) 1_545 . ? Sb1 Sr2 Ga1 43.659(8) 13 13 ? Sb1 Sr2 Ga1 94.64(3) 13_665 13 ? Sb1 Sr2 Ga1 85.36(3) 1_445 13 ? Sb1 Sr2 Ga1 136.341(8) . 13 ? Sb1 Sr2 Ga1 43.660(8) 13_565 13 ? Sb1 Sr2 Ga1 136.340(8) 1_545 13 ? Ga1 Sr2 Ga1 180.0 . 13 ? Sb1 Sr2 Ga1 94.64(3) 13 13_665 ? Sb1 Sr2 Ga1 43.659(8) 13_665 13_665 ? Sb1 Sr2 Ga1 136.341(8) 1_445 13_665 ? Sb1 Sr2 Ga1 85.36(3) . 13_665 ? Sb1 Sr2 Ga1 43.660(8) 13_565 13_665 ? Sb1 Sr2 Ga1 136.340(8) 1_545 13_665 ? Ga1 Sr2 Ga1 106.66(4) . 13_665 ? Ga1 Sr2 Ga1 73.34(4) 13 13_665 ? Sb1 Sr2 Ga1 85.36(3) 13 1_445 ? Sb1 Sr2 Ga1 136.341(8) 13_665 1_445 ? Sb1 Sr2 Ga1 43.659(8) 1_445 1_445 ? Sb1 Sr2 Ga1 94.64(3) . 1_445 ? Sb1 Sr2 Ga1 136.340(8) 13_565 1_445 ? Sb1 Sr2 Ga1 43.660(8) 1_545 1_445 ? Ga1 Sr2 Ga1 73.34(4) . 1_445 ? Ga1 Sr2 Ga1 106.66(4) 13 1_445 ? Ga1 Sr2 Ga1 180.00(4) 13_665 1_445 ? Sb1 Sr2 Ga1 43.660(8) 13 13_655 ? Sb1 Sr2 Ga1 43.660(8) 13_665 13_655 ? Sb1 Sr2 Ga1 136.340(8) 1_445 13_655 ? Sb1 Sr2 Ga1 136.341(8) . 13_655 ? Sb1 Sr2 Ga1 94.64(3) 13_565 13_655 ? Sb1 Sr2 Ga1 85.36(3) 1_545 13_655 ? Ga1 Sr2 Ga1 106.66(4) . 13_655 ? Ga1 Sr2 Ga1 73.34(4) 13 13_655 ? Ga1 Sr2 Ga1 73.34(4) 13_665 13_655 ? Ga1 Sr2 Ga1 106.66(4) 1_445 13_655 ? Sb1 Sr2 Ga1 136.340(8) 13 1_455 ? Sb1 Sr2 Ga1 136.340(8) 13_665 1_455 ? Sb1 Sr2 Ga1 43.660(8) 1_445 1_455 ? Sb1 Sr2 Ga1 43.659(8) . 1_455 ? Sb1 Sr2 Ga1 85.36(3) 13_565 1_455 ? Sb1 Sr2 Ga1 94.64(3) 1_545 1_455 ? Ga1 Sr2 Ga1 73.34(4) . 1_455 ? Ga1 Sr2 Ga1 106.66(4) 13 1_455 ? Ga1 Sr2 Ga1 106.66(4) 13_665 1_455 ? Ga1 Sr2 Ga1 73.34(4) 1_445 1_455 ? Ga1 Sr2 Ga1 180.00(4) 13_655 1_455 ? Ga1 Sb1 Ga1 114.66(3) . 1_565 ? Ga1 Sb1 Ga1 114.66(3) . 1_455 ? Ga1 Sb1 Ga1 114.66(3) 1_565 1_455 ? Ga1 Sb1 Ga2 85.45(7) . 16_566 ? Ga1 Sb1 Ga2 31.10(7) 1_565 16_566 ? Ga1 Sb1 Ga2 123.33(7) 1_455 16_566 ? Ga1 Sb1 Ga2 123.33(7) . 18_676 ? Ga1 Sb1 Ga2 31.10(7) 1_565 18_676 ? Ga1 Sb1 Ga2 85.45(7) 1_455 18_676 ? Ga2 Sb1 Ga2 43.87(13) 16_566 18_676 ? Ga1 Sb1 Ga2 123.33(7) . 17_556 ? Ga1 Sb1 Ga2 85.45(7) 1_565 17_556 ? Ga1 Sb1 Ga2 31.10(7) 1_455 17_556 ? Ga2 Sb1 Ga2 92.85(7) 16_566 17_556 ? Ga2 Sb1 Ga2 54.96(13) 18_676 17_556 ? Ga1 Sb1 Ga2 85.45(7) . 16_456 ? Ga1 Sb1 Ga2 123.33(7) 1_565 16_456 ? Ga1 Sb1 Ga2 31.10(7) 1_455 16_456 ? Ga2 Sb1 Ga2 113.23(10) 16_566 16_456 ? Ga2 Sb1 Ga2 92.85(7) 18_676 16_456 ? Ga2 Sb1 Ga2 43.87(13) 17_556 16_456 ? Ga1 Sb1 Ga2 31.10(7) . 17_656 ? Ga1 Sb1 Ga2 85.45(7) 1_565 17_656 ? Ga1 Sb1 Ga2 123.33(7) 1_455 17_656 ? Ga2 Sb1 Ga2 54.96(13) 16_566 17_656 ? Ga2 Sb1 Ga2 92.85(7) 18_676 17_656 ? Ga2 Sb1 Ga2 113.23(10) 17_556 17_656 ? Ga2 Sb1 Ga2 92.85(7) 16_456 17_656 ? Ga1 Sb1 Ga2 31.10(7) . 18_666 ? Ga1 Sb1 Ga2 123.33(7) 1_565 18_666 ? Ga1 Sb1 Ga2 85.45(7) 1_455 18_666 ? Ga2 Sb1 Ga2 92.85(7) 16_566 18_666 ? Ga2 Sb1 Ga2 113.23(10) 18_676 18_666 ? Ga2 Sb1 Ga2 92.85(7) 17_556 18_666 ? Ga2 Sb1 Ga2 54.96(13) 16_456 18_666 ? Ga2 Sb1 Ga2 43.87(13) 17_656 18_666 ? Ga1 Sb1 Sr2 76.69(3) . . ? Ga1 Sb1 Sr2 154.63(4) 1_565 . ? Ga1 Sb1 Sr2 76.69(3) 1_455 . ? Ga2 Sb1 Sr2 157.90(6) 16_566 . ? Ga2 Sb1 Sr2 157.90(6) 18_676 . ? Ga2 Sb1 Sr2 107.76(6) 17_556 . ? Ga2 Sb1 Sr2 78.57(5) 16_456 . ? Ga2 Sb1 Sr2 107.76(6) 17_656 . ? Ga2 Sb1 Sr2 78.57(5) 18_666 . ? Ga1 Sb1 Sr2 154.63(4) . 1_565 ? Ga1 Sb1 Sr2 76.69(3) 1_565 1_565 ? Ga1 Sb1 Sr2 76.69(3) 1_455 1_565 ? Ga2 Sb1 Sr2 107.76(6) 16_566 1_565 ? Ga2 Sb1 Sr2 78.57(5) 18_676 1_565 ? Ga2 Sb1 Sr2 78.57(5) 17_556 1_565 ? Ga2 Sb1 Sr2 107.76(6) 16_456 1_565 ? Ga2 Sb1 Sr2 157.90(6) 17_656 1_565 ? Ga2 Sb1 Sr2 157.90(6) 18_666 1_565 ? Sr2 Sb1 Sr2 84.665(14) . 1_565 ? Ga1 Sb1 Sr2 76.69(3) . 1_665 ? Ga1 Sb1 Sr2 76.69(3) 1_565 1_665 ? Ga1 Sb1 Sr2 154.63(4) 1_455 1_665 ? Ga2 Sb1 Sr2 78.57(5) 16_566 1_665 ? Ga2 Sb1 Sr2 107.76(6) 18_676 1_665 ? Ga2 Sb1 Sr2 157.90(6) 17_556 1_665 ? Ga2 Sb1 Sr2 157.90(6) 16_456 1_665 ? Ga2 Sb1 Sr2 78.57(5) 17_656 1_665 ? Ga2 Sb1 Sr2 107.76(6) 18_666 1_665 ? Sr2 Sb1 Sr2 84.665(14) . 1_665 ? Sr2 Sb1 Sr2 84.665(14) 1_565 1_665 ? Ga2 Ga1 Ga2 88.77(19) 16_556 17_656 ? Ga2 Ga1 Ga2 88.77(19) 16_556 18_666 ? Ga2 Ga1 Ga2 88.77(19) 17_656 18_666 ? Ga2 Ga1 Ga2 27.64(13) 16_556 . ? Ga2 Ga1 Ga2 69.49(15) 17_656 . ? Ga2 Ga1 Ga2 69.49(15) 18_666 . ? Ga2 Ga1 Ga2 69.49(15) 16_556 2_655 ? Ga2 Ga1 Ga2 27.64(13) 17_656 2_655 ? Ga2 Ga1 Ga2 69.49(15) 18_666 2_655 ? Ga2 Ga1 Ga2 45.01(12) . 2_655 ? Ga2 Ga1 Ga2 69.49(15) 16_556 3_665 ? Ga2 Ga1 Ga2 69.49(15) 17_656 3_665 ? Ga2 Ga1 Ga2 27.64(13) 18_666 3_665 ? Ga2 Ga1 Ga2 45.01(12) . 3_665 ? Ga2 Ga1 Ga2 45.01(12) 2_655 3_665 ? Ga2 Ga1 Sb1 157.46(16) 16_556 . ? Ga2 Ga1 Sb1 75.28(6) 17_656 . ? Ga2 Ga1 Sb1 75.28(6) 18_666 . ? Ga2 Ga1 Sb1 129.82(9) . . ? Ga2 Ga1 Sb1 89.77(5) 2_655 . ? Ga2 Ga1 Sb1 89.77(5) 3_665 . ? Ga2 Ga1 Sb1 75.28(6) 16_556 1_545 ? Ga2 Ga1 Sb1 157.46(16) 17_656 1_545 ? Ga2 Ga1 Sb1 75.28(6) 18_666 1_545 ? Ga2 Ga1 Sb1 89.77(5) . 1_545 ? Ga2 Ga1 Sb1 129.82(9) 2_655 1_545 ? Ga2 Ga1 Sb1 89.77(5) 3_665 1_545 ? Sb1 Ga1 Sb1 114.66(3) . 1_545 ? Ga2 Ga1 Sb1 75.28(6) 16_556 1_655 ? Ga2 Ga1 Sb1 75.28(6) 17_656 1_655 ? Ga2 Ga1 Sb1 157.46(16) 18_666 1_655 ? Ga2 Ga1 Sb1 89.77(5) . 1_655 ? Ga2 Ga1 Sb1 89.77(5) 2_655 1_655 ? Ga2 Ga1 Sb1 129.82(9) 3_665 1_655 ? Sb1 Ga1 Sb1 114.66(3) . 1_655 ? Sb1 Ga1 Sb1 114.66(3) 1_545 1_655 ? Ga2 Ga1 Sr1 91.95(10) 16_556 1_665 ? Ga2 Ga1 Sr1 4.44(12) 17_656 1_665 ? Ga2 Ga1 Sr1 91.95(10) 18_666 1_665 ? Ga2 Ga1 Sr1 73.56(6) . 1_665 ? Ga2 Ga1 Sr1 32.08(7) 2_655 1_665 ? Ga2 Ga1 Sr1 73.56(6) 3_665 1_665 ? Sb1 Ga1 Sr1 73.132(13) . 1_665 ? Sb1 Ga1 Sr1 161.90(7) 1_545 1_665 ? Sb1 Ga1 Sr1 73.132(13) 1_655 1_665 ? Ga2 Ga1 Sr1 4.44(12) 16_556 1_655 ? Ga2 Ga1 Sr1 91.95(10) 17_656 1_655 ? Ga2 Ga1 Sr1 91.95(10) 18_666 1_655 ? Ga2 Ga1 Sr1 32.08(7) . 1_655 ? Ga2 Ga1 Sr1 73.56(6) 2_655 1_655 ? Ga2 Ga1 Sr1 73.56(6) 3_665 1_655 ? Sb1 Ga1 Sr1 161.90(7) . 1_655 ? Sb1 Ga1 Sr1 73.131(13) 1_545 1_655 ? Sb1 Ga1 Sr1 73.131(14) 1_655 1_655 ? Sr1 Ga1 Sr1 94.94(4) 1_665 1_655 ? Ga2 Ga1 Sr1 91.95(10) 16_556 . ? Ga2 Ga1 Sr1 91.95(10) 17_656 . ? Ga2 Ga1 Sr1 4.44(12) 18_666 . ? Ga2 Ga1 Sr1 73.56(6) . . ? Ga2 Ga1 Sr1 73.56(6) 2_655 . ? Ga2 Ga1 Sr1 32.08(7) 3_665 . ? Sb1 Ga1 Sr1 73.132(14) . . ? Sb1 Ga1 Sr1 73.132(13) 1_545 . ? Sb1 Ga1 Sr1 161.90(7) 1_655 . ? Sr1 Ga1 Sr1 94.94(4) 1_665 . ? Sr1 Ga1 Sr1 94.94(4) 1_655 . ? Ga1 Ga2 Ga2 126.13(13) 16_556 16_556 ? Ga1 Ga2 Sr1 171.6(2) 16_556 1_655 ? Ga2 Ga2 Sr1 62.26(10) 16_556 1_655 ? Ga1 Ga2 Ga2 45.61(10) 16_556 3_665 ? Ga2 Ga2 Ga2 90.0 16_556 3_665 ? Sr1 Ga2 Ga2 140.04(6) 1_655 3_665 ? Ga1 Ga2 Ga2 45.61(10) 16_556 2_655 ? Ga2 Ga2 Ga2 90.0 16_556 2_655 ? Sr1 Ga2 Ga2 140.04(6) 1_655 2_655 ? Ga2 Ga2 Ga2 60.000(1) 3_665 2_655 ? Ga1 Ga2 Ga2 134.39(10) 16_556 3_765 ? Ga2 Ga2 Ga2 90.0 16_556 3_765 ? Sr1 Ga2 Ga2 39.96(6) 1_655 3_765 ? Ga2 Ga2 Ga2 180.0(3) 3_665 3_765 ? Ga2 Ga2 Ga2 120.000(1) 2_655 3_765 ? Ga1 Ga2 Ga2 134.39(10) 16_556 2_645 ? Ga2 Ga2 Ga2 90.0 16_556 2_645 ? Sr1 Ga2 Ga2 39.96(6) 1_655 2_645 ? Ga2 Ga2 Ga2 120.000(1) 3_665 2_645 ? Ga2 Ga2 Ga2 180.0(3) 2_655 2_645 ? Ga2 Ga2 Ga2 60.000(1) 3_765 2_645 ? Ga1 Ga2 Ga2 78.13(15) 16_556 18_666 ? Ga2 Ga2 Ga2 53.12(13) 16_556 18_666 ? Sr1 Ga2 Ga2 109.50(17) 1_655 18_666 ? Ga2 Ga2 Ga2 36.88(13) 3_665 18_666 ? Ga2 Ga2 Ga2 66.42(4) 2_655 18_666 ? Ga2 Ga2 Ga2 143.12(13) 3_765 18_666 ? Ga2 Ga2 Ga2 113.58(4) 2_645 18_666 ? Ga1 Ga2 Ga2 78.13(15) 16_556 17_656 ? Ga2 Ga2 Ga2 53.12(13) 16_556 17_656 ? Sr1 Ga2 Ga2 109.50(17) 1_655 17_656 ? Ga2 Ga2 Ga2 66.42(4) 3_665 17_656 ? Ga2 Ga2 Ga2 36.88(13) 2_655 17_656 ? Ga2 Ga2 Ga2 113.58(4) 3_765 17_656 ? Ga2 Ga2 Ga2 143.12(13) 2_645 17_656 ? Ga2 Ga2 Ga2 47.15(8) 18_666 17_656 ? Ga1 Ga2 Ga1 99.89(17) 16_556 . ? Ga2 Ga2 Ga1 26.23(7) 16_556 . ? Sr1 Ga2 Ga1 88.49(12) 1_655 . ? Ga2 Ga2 Ga1 67.49(6) 3_665 . ? Ga2 Ga2 Ga1 67.49(6) 2_655 . ? Ga2 Ga2 Ga1 112.51(6) 3_765 . ? Ga2 Ga2 Ga1 112.51(6) 2_645 . ? Ga2 Ga2 Ga1 32.38(8) 18_666 . ? Ga2 Ga2 Ga1 32.38(8) 17_656 . ? Ga1 Ga2 Sb1 73.62(8) 16_556 16_656 ? Ga2 Ga2 Sb1 123.22(5) 16_556 16_656 ? Sr1 Ga2 Sb1 102.13(9) 1_655 16_656 ? Ga2 Ga2 Sb1 117.48(6) 3_665 16_656 ? Ga2 Ga2 Sb1 68.07(7) 2_655 16_656 ? Ga2 Ga2 Sb1 62.52(7) 3_765 16_656 ? Ga2 Ga2 Sb1 111.93(6) 2_645 16_656 ? Ga2 Ga2 Sb1 134.26(8) 18_666 16_656 ? Ga2 Ga2 Sb1 91.72(10) 17_656 16_656 ? Ga1 Ga2 Sb1 120.92(6) . 16_656 ? Ga1 Ga2 Sb1 73.62(8) 16_556 16_546 ? Ga2 Ga2 Sb1 123.22(5) 16_556 16_546 ? Sr1 Ga2 Sb1 102.13(9) 1_655 16_546 ? Ga2 Ga2 Sb1 68.07(7) 3_665 16_546 ? Ga2 Ga2 Sb1 117.48(6) 2_655 16_546 ? Ga2 Ga2 Sb1 111.93(6) 3_765 16_546 ? Ga2 Ga2 Sb1 62.52(7) 2_645 16_546 ? Ga2 Ga2 Sb1 91.72(10) 18_666 16_546 ? Ga2 Ga2 Sb1 134.26(8) 17_656 16_546 ? Ga1 Ga2 Sb1 120.92(6) . 16_546 ? Sb1 Ga2 Sb1 113.23(10) 16_656 16_546 ? _diffrn_measured_fraction_theta_max 0.989 _diffrn_reflns_theta_full 28.14 _diffrn_measured_fraction_theta_full 0.989 _refine_diff_density_max 0.416 _refine_diff_density_min -0.547 _refine_diff_density_rms 0.126 # Attachment 'Eu0.875GaSb.cif' data_Eu0.875GaSb _database_code_depnum_ccdc_archive 'CCDC 749808' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'Eu0.88 Ga Sb' _chemical_formula_sum 'Eu0.88 Ga Sb' _chemical_formula_weight 324.43 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Ga Ga 0.2307 1.6083 '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' Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Hexagonal _symmetry_space_group_name_H-M 'P 63/m m c' _symmetry_space_group_name_Hall '-P 6c 2c' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' '-x, -y, z+1/2' 'y, -x+y, z+1/2' 'x-y, x, z+1/2' 'y, x, -z' 'x-y, -y, -z' '-x, -x+y, -z' '-y, -x, -z+1/2' '-x+y, y, -z+1/2' 'x, x-y, -z+1/2' '-x, -y, -z' 'y, -x+y, -z' 'x-y, x, -z' 'x, y, -z-1/2' '-y, x-y, -z-1/2' '-x+y, -x, -z-1/2' '-y, -x, z' '-x+y, y, z' 'x, x-y, z' 'y, x, z-1/2' 'x-y, -y, z-1/2' '-x, -x+y, z-1/2' _cell_length_a 4.4942(8) _cell_length_b 4.4942(8) _cell_length_c 17.274(6) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 120.00 _cell_volume 302.16(13) _cell_formula_units_Z 4 _cell_measurement_temperature 120(2) _cell_measurement_reflns_used 3024 _cell_measurement_theta_min 2.3 _cell_measurement_theta_max 26.9 _exptl_crystal_description irregular _exptl_crystal_colour grey _exptl_crystal_size_max 0.07 _exptl_crystal_size_mid 0.06 _exptl_crystal_size_min 0.05 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 7.132 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 549 _exptl_absorpt_coefficient_mu 35.339 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.1911 _exptl_absorpt_correction_T_max 0.2609 _exptl_absorpt_process_details ; SADABS (Sheldrick, 2003) ; _exptl_special_details ; Data collection is performed with four batch runs at \f = 0.00 \% (600 frames), at \f = 90.00 \% (600 frames), at \f = 180.00 \% (600 frames), and at \f = 270.00 (600 frames). Frame width = 0.30 \& in \w. Data are merged and treated with multi-scan absorption corrections. ; _diffrn_ambient_temperature 120(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' _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 3024 _diffrn_reflns_av_R_equivalents 0.0374 _diffrn_reflns_av_sigmaI/netI 0.0148 _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 -21 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_theta_min 2.36 _diffrn_reflns_theta_max 26.91 _reflns_number_total 160 _reflns_number_gt 158 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _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^)+(0.0000P)^2^+20.4087P] 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 none _refine_ls_extinction_coef ? _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_number_reflns 160 _refine_ls_number_parameters 17 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0357 _refine_ls_R_factor_gt 0.0353 _refine_ls_wR_factor_ref 0.0770 _refine_ls_wR_factor_gt 0.0769 _refine_ls_goodness_of_fit_ref 1.282 _refine_ls_restrained_S_all 1.282 _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 0.0000 0.2500 0.0153(7) Uani 0.75 12 d SP . . Eu2 Eu 0.0000 0.0000 0.0000 0.0172(6) Uani 1 12 d S . . Sb1 Sb 0.3333 0.6667 0.12062(9) 0.0170(6) Uani 1 6 d S . . Ga1 Ga 0.6667 0.3333 0.1562(4) 0.041(2) Uani 0.50 6 d SP . . Ga2 Ga 0.8148(19) 0.1852(19) 0.2938(6) 0.036(3) Uani 0.17 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 0.0139(9) 0.0139(9) 0.0183(11) 0.000 0.000 0.0069(4) Eu2 0.0176(8) 0.0176(8) 0.0165(9) 0.000 0.000 0.0088(4) Sb1 0.0177(7) 0.0177(7) 0.0157(9) 0.000 0.000 0.0089(4) Ga1 0.047(3) 0.047(3) 0.031(3) 0.000 0.000 0.0233(15) Ga2 0.035(5) 0.035(5) 0.033(5) 0.003(3) -0.003(3) 0.014(6) _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 Eu1 Ga2 1.628(14) 16_456 ? Eu1 Ga2 1.628(14) 1_455 ? Eu1 Ga2 1.628(14) 17_546 ? Eu1 Ga2 1.628(14) 3_665 ? Eu1 Ga2 1.628(14) 18_666 ? Eu1 Ga2 1.628(14) 2_545 ? Eu1 Ga1 3.059(4) 16_556 ? Eu1 Ga1 3.059(4) 1_445 ? Eu1 Ga1 3.059(4) 16_446 ? Eu1 Ga1 3.059(4) . ? Eu1 Ga1 3.059(4) 16_456 ? Eu1 Ga1 3.059(4) 1_455 ? Eu2 Sb1 3.3277(11) 13 ? Eu2 Sb1 3.3277(11) 13_665 ? Eu2 Sb1 3.3277(11) 1_445 ? Eu2 Sb1 3.3277(11) 13_565 ? Eu2 Sb1 3.3277(11) 1_545 ? Eu2 Sb1 3.3277(11) . ? Eu2 Ga1 3.743(5) . ? Eu2 Ga1 3.743(5) 13 ? Eu2 Ga1 3.743(5) 13_665 ? Eu2 Ga1 3.743(5) 1_445 ? Eu2 Ga1 3.743(5) 13_655 ? Eu2 Ga1 3.743(5) 1_455 ? Sb1 Ga1 2.6664(18) . ? Sb1 Ga1 2.6664(18) 1_565 ? Sb1 Ga1 2.6664(18) 1_455 ? Sb1 Ga2 2.693(6) 18_676 ? Sb1 Ga2 2.693(6) 17_556 ? Sb1 Ga2 2.693(6) 16_566 ? Sb1 Ga2 2.693(6) 16_456 ? Sb1 Ga2 2.693(6) 17_656 ? Sb1 Ga2 2.693(6) 18_666 ? Sb1 Eu2 3.3277(11) 1_565 ? Sb1 Eu2 3.3277(11) 1_665 ? Ga1 Ga2 1.441(14) 17_656 ? Ga1 Ga2 1.441(14) 18_666 ? Ga1 Ga2 1.441(14) 16_556 ? Ga1 Ga2 2.643(13) 2_655 ? Ga1 Ga2 2.643(13) 3_665 ? Ga1 Ga2 2.643(13) . ? Ga1 Sb1 2.6664(18) 1_545 ? Ga1 Sb1 2.6664(18) 1_655 ? Ga1 Eu1 3.059(4) 1_665 ? Ga1 Eu1 3.059(4) 1_655 ? Ga2 Ga1 1.441(14) 16_556 ? Ga2 Ga2 1.51(2) 16_556 ? Ga2 Eu1 1.629(14) 1_655 ? Ga2 Ga2 2.00(3) 3_665 ? Ga2 Ga2 2.00(3) 2_655 ? Ga2 Ga2 2.50(3) 3_765 ? Ga2 Ga2 2.50(3) 2_645 ? Ga2 Ga2 2.51(2) 18_666 ? Ga2 Ga2 2.51(2) 17_656 ? Ga2 Sb1 2.693(6) 16_656 ? Ga2 Sb1 2.693(6) 16_546 ? 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 Ga2 Eu1 Ga2 55.4(8) 16_456 1_455 ? Ga2 Eu1 Ga2 100.1(5) 16_456 17_546 ? Ga2 Eu1 Ga2 127.5(2) 1_455 17_546 ? Ga2 Eu1 Ga2 127.5(2) 16_456 3_665 ? Ga2 Eu1 Ga2 100.1(5) 1_455 3_665 ? Ga2 Eu1 Ga2 127.5(2) 17_546 3_665 ? Ga2 Eu1 Ga2 100.1(5) 16_456 18_666 ? Ga2 Eu1 Ga2 127.5(2) 1_455 18_666 ? Ga2 Eu1 Ga2 100.1(5) 17_546 18_666 ? Ga2 Eu1 Ga2 55.4(8) 3_665 18_666 ? Ga2 Eu1 Ga2 127.5(2) 16_456 2_545 ? Ga2 Eu1 Ga2 100.1(5) 1_455 2_545 ? Ga2 Eu1 Ga2 55.4(8) 17_546 2_545 ? Ga2 Eu1 Ga2 100.1(5) 3_665 2_545 ? Ga2 Eu1 Ga2 127.5(2) 18_666 2_545 ? Ga2 Eu1 Ga1 128.45(14) 16_456 16_556 ? Ga2 Eu1 Ga1 97.4(3) 1_455 16_556 ? Ga2 Eu1 Ga1 128.45(14) 17_546 16_556 ? Ga2 Eu1 Ga1 4.3(4) 3_665 16_556 ? Ga2 Eu1 Ga1 59.7(4) 18_666 16_556 ? Ga2 Eu1 Ga1 97.4(3) 2_545 16_556 ? Ga2 Eu1 Ga1 97.4(3) 16_456 1_445 ? Ga2 Eu1 Ga1 128.45(14) 1_455 1_445 ? Ga2 Eu1 Ga1 4.3(4) 17_546 1_445 ? Ga2 Eu1 Ga1 128.45(14) 3_665 1_445 ? Ga2 Eu1 Ga1 97.4(3) 18_666 1_445 ? Ga2 Eu1 Ga1 59.7(4) 2_545 1_445 ? Ga1 Eu1 Ga1 129.82(7) 16_556 1_445 ? Ga2 Eu1 Ga1 128.45(14) 16_456 16_446 ? Ga2 Eu1 Ga1 97.4(3) 1_455 16_446 ? Ga2 Eu1 Ga1 59.7(4) 17_546 16_446 ? Ga2 Eu1 Ga1 97.4(3) 3_665 16_446 ? Ga2 Eu1 Ga1 128.45(14) 18_666 16_446 ? Ga2 Eu1 Ga1 4.3(4) 2_545 16_446 ? Ga1 Eu1 Ga1 94.53(16) 16_556 16_446 ? Ga1 Eu1 Ga1 64.0(2) 1_445 16_446 ? Ga2 Eu1 Ga1 97.4(3) 16_456 . ? Ga2 Eu1 Ga1 128.45(14) 1_455 . ? Ga2 Eu1 Ga1 97.4(3) 17_546 . ? Ga2 Eu1 Ga1 59.7(4) 3_665 . ? Ga2 Eu1 Ga1 4.3(4) 18_666 . ? Ga2 Eu1 Ga1 128.45(14) 2_545 . ? Ga1 Eu1 Ga1 64.0(2) 16_556 . ? Ga1 Eu1 Ga1 94.53(16) 1_445 . ? Ga1 Eu1 Ga1 129.82(7) 16_446 . ? Ga2 Eu1 Ga1 59.7(4) 16_456 16_456 ? Ga2 Eu1 Ga1 4.3(4) 1_455 16_456 ? Ga2 Eu1 Ga1 128.45(14) 17_546 16_456 ? Ga2 Eu1 Ga1 97.4(3) 3_665 16_456 ? Ga2 Eu1 Ga1 128.45(14) 18_666 16_456 ? Ga2 Eu1 Ga1 97.4(3) 2_545 16_456 ? Ga1 Eu1 Ga1 94.53(16) 16_556 16_456 ? Ga1 Eu1 Ga1 129.82(7) 1_445 16_456 ? Ga1 Eu1 Ga1 94.53(16) 16_446 16_456 ? Ga1 Eu1 Ga1 129.82(7) . 16_456 ? Ga2 Eu1 Ga1 4.3(4) 16_456 1_455 ? Ga2 Eu1 Ga1 59.7(4) 1_455 1_455 ? Ga2 Eu1 Ga1 97.4(3) 17_546 1_455 ? Ga2 Eu1 Ga1 128.45(14) 3_665 1_455 ? Ga2 Eu1 Ga1 97.4(3) 18_666 1_455 ? Ga2 Eu1 Ga1 128.45(14) 2_545 1_455 ? Ga1 Eu1 Ga1 129.82(7) 16_556 1_455 ? Ga1 Eu1 Ga1 94.53(16) 1_445 1_455 ? Ga1 Eu1 Ga1 129.82(7) 16_446 1_455 ? Ga1 Eu1 Ga1 94.53(16) . 1_455 ? Ga1 Eu1 Ga1 64.0(2) 16_456 1_455 ? Sb1 Eu2 Sb1 84.95(3) 13 13_665 ? Sb1 Eu2 Sb1 95.05(3) 13 1_445 ? Sb1 Eu2 Sb1 180.00(4) 13_665 1_445 ? Sb1 Eu2 Sb1 84.95(3) 13 13_565 ? Sb1 Eu2 Sb1 84.95(3) 13_665 13_565 ? Sb1 Eu2 Sb1 95.05(3) 1_445 13_565 ? Sb1 Eu2 Sb1 95.05(3) 13 1_545 ? Sb1 Eu2 Sb1 95.05(3) 13_665 1_545 ? Sb1 Eu2 Sb1 84.95(3) 1_445 1_545 ? Sb1 Eu2 Sb1 180.00(4) 13_565 1_545 ? Sb1 Eu2 Sb1 180.0 13 . ? Sb1 Eu2 Sb1 95.05(3) 13_665 . ? Sb1 Eu2 Sb1 84.95(3) 1_445 . ? Sb1 Eu2 Sb1 95.05(3) 13_565 . ? Sb1 Eu2 Sb1 84.95(3) 1_545 . ? Sb1 Eu2 Ga1 136.18(2) 13 . ? Sb1 Eu2 Ga1 84.88(9) 13_665 . ? Sb1 Eu2 Ga1 95.12(9) 1_445 . ? Sb1 Eu2 Ga1 136.18(2) 13_565 . ? Sb1 Eu2 Ga1 43.82(2) 1_545 . ? Sb1 Eu2 Ga1 43.82(2) . . ? Sb1 Eu2 Ga1 43.82(2) 13 13 ? Sb1 Eu2 Ga1 95.12(9) 13_665 13 ? Sb1 Eu2 Ga1 84.88(9) 1_445 13 ? Sb1 Eu2 Ga1 43.82(2) 13_565 13 ? Sb1 Eu2 Ga1 136.18(2) 1_545 13 ? Sb1 Eu2 Ga1 136.18(2) . 13 ? Ga1 Eu2 Ga1 180.0 . 13 ? Sb1 Eu2 Ga1 95.12(9) 13 13_665 ? Sb1 Eu2 Ga1 43.82(2) 13_665 13_665 ? Sb1 Eu2 Ga1 136.18(2) 1_445 13_665 ? Sb1 Eu2 Ga1 43.82(2) 13_565 13_665 ? Sb1 Eu2 Ga1 136.18(2) 1_545 13_665 ? Sb1 Eu2 Ga1 84.88(9) . 13_665 ? Ga1 Eu2 Ga1 106.21(13) . 13_665 ? Ga1 Eu2 Ga1 73.79(13) 13 13_665 ? Sb1 Eu2 Ga1 84.88(9) 13 1_445 ? Sb1 Eu2 Ga1 136.18(2) 13_665 1_445 ? Sb1 Eu2 Ga1 43.82(2) 1_445 1_445 ? Sb1 Eu2 Ga1 136.18(2) 13_565 1_445 ? Sb1 Eu2 Ga1 43.82(2) 1_545 1_445 ? Sb1 Eu2 Ga1 95.12(9) . 1_445 ? Ga1 Eu2 Ga1 73.79(13) . 1_445 ? Ga1 Eu2 Ga1 106.21(13) 13 1_445 ? Ga1 Eu2 Ga1 180.00(16) 13_665 1_445 ? Sb1 Eu2 Ga1 43.82(2) 13 13_655 ? Sb1 Eu2 Ga1 43.82(2) 13_665 13_655 ? Sb1 Eu2 Ga1 136.18(2) 1_445 13_655 ? Sb1 Eu2 Ga1 95.12(9) 13_565 13_655 ? Sb1 Eu2 Ga1 84.88(9) 1_545 13_655 ? Sb1 Eu2 Ga1 136.18(2) . 13_655 ? Ga1 Eu2 Ga1 106.21(13) . 13_655 ? Ga1 Eu2 Ga1 73.79(13) 13 13_655 ? Ga1 Eu2 Ga1 73.79(13) 13_665 13_655 ? Ga1 Eu2 Ga1 106.21(13) 1_445 13_655 ? Sb1 Eu2 Ga1 136.18(2) 13 1_455 ? Sb1 Eu2 Ga1 136.18(2) 13_665 1_455 ? Sb1 Eu2 Ga1 43.82(2) 1_445 1_455 ? Sb1 Eu2 Ga1 84.88(9) 13_565 1_455 ? Sb1 Eu2 Ga1 95.12(9) 1_545 1_455 ? Sb1 Eu2 Ga1 43.82(2) . 1_455 ? Ga1 Eu2 Ga1 73.79(13) . 1_455 ? Ga1 Eu2 Ga1 106.21(13) 13 1_455 ? Ga1 Eu2 Ga1 106.21(13) 13_665 1_455 ? Ga1 Eu2 Ga1 73.79(13) 1_445 1_455 ? Ga1 Eu2 Ga1 180.00(16) 13_655 1_455 ? Ga1 Sb1 Ga1 114.86(12) . 1_565 ? Ga1 Sb1 Ga1 114.86(12) . 1_455 ? Ga1 Sb1 Ga1 114.86(12) 1_565 1_455 ? Ga1 Sb1 Ga2 123.4(3) . 18_676 ? Ga1 Sb1 Ga2 31.2(3) 1_565 18_676 ? Ga1 Sb1 Ga2 85.7(3) 1_455 18_676 ? Ga1 Sb1 Ga2 123.4(3) . 17_556 ? Ga1 Sb1 Ga2 85.7(3) 1_565 17_556 ? Ga1 Sb1 Ga2 31.2(3) 1_455 17_556 ? Ga2 Sb1 Ga2 55.2(6) 18_676 17_556 ? Ga1 Sb1 Ga2 85.7(3) . 16_566 ? Ga1 Sb1 Ga2 31.2(3) 1_565 16_566 ? Ga1 Sb1 Ga2 123.4(3) 1_455 16_566 ? Ga2 Sb1 Ga2 43.5(6) 18_676 16_566 ? Ga2 Sb1 Ga2 92.8(3) 17_556 16_566 ? Ga1 Sb1 Ga2 85.7(3) . 16_456 ? Ga1 Sb1 Ga2 123.4(3) 1_565 16_456 ? Ga1 Sb1 Ga2 31.2(3) 1_455 16_456 ? Ga2 Sb1 Ga2 92.8(3) 18_676 16_456 ? Ga2 Sb1 Ga2 43.5(6) 17_556 16_456 ? Ga2 Sb1 Ga2 113.1(4) 16_566 16_456 ? Ga1 Sb1 Ga2 31.2(3) . 17_656 ? Ga1 Sb1 Ga2 85.7(3) 1_565 17_656 ? Ga1 Sb1 Ga2 123.4(3) 1_455 17_656 ? Ga2 Sb1 Ga2 92.8(3) 18_676 17_656 ? Ga2 Sb1 Ga2 113.1(4) 17_556 17_656 ? Ga2 Sb1 Ga2 55.2(6) 16_566 17_656 ? Ga2 Sb1 Ga2 92.8(3) 16_456 17_656 ? Ga1 Sb1 Ga2 31.2(3) . 18_666 ? Ga1 Sb1 Ga2 123.4(3) 1_565 18_666 ? Ga1 Sb1 Ga2 85.7(3) 1_455 18_666 ? Ga2 Sb1 Ga2 113.1(4) 18_676 18_666 ? Ga2 Sb1 Ga2 92.8(3) 17_556 18_666 ? Ga2 Sb1 Ga2 92.8(3) 16_566 18_666 ? Ga2 Sb1 Ga2 55.2(6) 16_456 18_666 ? Ga2 Sb1 Ga2 43.5(6) 17_656 18_666 ? Ga1 Sb1 Eu2 76.40(11) . . ? Ga1 Sb1 Eu2 154.55(16) 1_565 . ? Ga1 Sb1 Eu2 76.40(11) 1_455 . ? Ga2 Sb1 Eu2 158.1(3) 18_676 . ? Ga2 Sb1 Eu2 107.6(3) 17_556 . ? Ga2 Sb1 Eu2 158.1(3) 16_566 . ? Ga2 Sb1 Eu2 78.5(2) 16_456 . ? Ga2 Sb1 Eu2 107.6(3) 17_656 . ? Ga2 Sb1 Eu2 78.5(2) 18_666 . ? Ga1 Sb1 Eu2 154.55(16) . 1_565 ? Ga1 Sb1 Eu2 76.40(11) 1_565 1_565 ? Ga1 Sb1 Eu2 76.40(11) 1_455 1_565 ? Ga2 Sb1 Eu2 78.5(2) 18_676 1_565 ? Ga2 Sb1 Eu2 78.5(2) 17_556 1_565 ? Ga2 Sb1 Eu2 107.6(3) 16_566 1_565 ? Ga2 Sb1 Eu2 107.6(3) 16_456 1_565 ? Ga2 Sb1 Eu2 158.1(3) 17_656 1_565 ? Ga2 Sb1 Eu2 158.1(3) 18_666 1_565 ? Eu2 Sb1 Eu2 84.95(3) . 1_565 ? Ga1 Sb1 Eu2 76.40(11) . 1_665 ? Ga1 Sb1 Eu2 76.40(11) 1_565 1_665 ? Ga1 Sb1 Eu2 154.55(16) 1_455 1_665 ? Ga2 Sb1 Eu2 107.6(3) 18_676 1_665 ? Ga2 Sb1 Eu2 158.1(3) 17_556 1_665 ? Ga2 Sb1 Eu2 78.5(2) 16_566 1_665 ? Ga2 Sb1 Eu2 158.1(3) 16_456 1_665 ? Ga2 Sb1 Eu2 78.5(2) 17_656 1_665 ? Ga2 Sb1 Eu2 107.6(3) 18_666 1_665 ? Eu2 Sb1 Eu2 84.95(3) . 1_665 ? Eu2 Sb1 Eu2 84.95(3) 1_565 1_665 ? Ga2 Ga1 Ga2 87.8(8) 17_656 18_666 ? Ga2 Ga1 Ga2 87.8(8) 17_656 16_556 ? Ga2 Ga1 Ga2 87.8(8) 18_666 16_556 ? Ga2 Ga1 Ga2 27.3(5) 17_656 2_655 ? Ga2 Ga1 Ga2 68.6(6) 18_666 2_655 ? Ga2 Ga1 Ga2 68.6(6) 16_556 2_655 ? Ga2 Ga1 Ga2 68.6(6) 17_656 3_665 ? Ga2 Ga1 Ga2 27.3(5) 18_666 3_665 ? Ga2 Ga1 Ga2 68.6(6) 16_556 3_665 ? Ga2 Ga1 Ga2 44.4(5) 2_655 3_665 ? Ga2 Ga1 Ga2 68.6(6) 17_656 . ? Ga2 Ga1 Ga2 68.6(6) 18_666 . ? Ga2 Ga1 Ga2 27.3(5) 16_556 . ? Ga2 Ga1 Ga2 44.4(5) 2_655 . ? Ga2 Ga1 Ga2 44.4(5) 3_665 . ? Ga2 Ga1 Sb1 75.4(2) 17_656 . ? Ga2 Ga1 Sb1 75.4(2) 18_666 . ? Ga2 Ga1 Sb1 156.5(6) 16_556 . ? Ga2 Ga1 Sb1 89.7(2) 2_655 . ? Ga2 Ga1 Sb1 89.7(2) 3_665 . ? Ga2 Ga1 Sb1 129.2(4) . . ? Ga2 Ga1 Sb1 156.5(6) 17_656 1_545 ? Ga2 Ga1 Sb1 75.4(2) 18_666 1_545 ? Ga2 Ga1 Sb1 75.4(2) 16_556 1_545 ? Ga2 Ga1 Sb1 129.2(4) 2_655 1_545 ? Ga2 Ga1 Sb1 89.7(2) 3_665 1_545 ? Ga2 Ga1 Sb1 89.7(2) . 1_545 ? Sb1 Ga1 Sb1 114.86(12) . 1_545 ? Ga2 Ga1 Sb1 75.4(2) 17_656 1_655 ? Ga2 Ga1 Sb1 156.5(6) 18_666 1_655 ? Ga2 Ga1 Sb1 75.4(2) 16_556 1_655 ? Ga2 Ga1 Sb1 89.7(2) 2_655 1_655 ? Ga2 Ga1 Sb1 129.2(4) 3_665 1_655 ? Ga2 Ga1 Sb1 89.7(2) . 1_655 ? Sb1 Ga1 Sb1 114.86(12) . 1_655 ? Sb1 Ga1 Sb1 114.86(12) 1_545 1_655 ? Ga2 Ga1 Eu1 4.8(5) 17_656 1_665 ? Ga2 Ga1 Eu1 91.2(4) 18_666 1_665 ? Ga2 Ga1 Eu1 91.2(4) 16_556 1_665 ? Ga2 Ga1 Eu1 32.1(3) 2_655 1_665 ? Ga2 Ga1 Eu1 73.0(3) 3_665 1_665 ? Ga2 Ga1 Eu1 73.0(3) . 1_665 ? Sb1 Ga1 Eu1 73.10(5) . 1_665 ? Sb1 Ga1 Eu1 161.3(3) 1_545 1_665 ? Sb1 Ga1 Eu1 73.10(5) 1_655 1_665 ? Ga2 Ga1 Eu1 91.2(4) 17_656 1_655 ? Ga2 Ga1 Eu1 91.2(4) 18_666 1_655 ? Ga2 Ga1 Eu1 4.8(5) 16_556 1_655 ? Ga2 Ga1 Eu1 73.0(3) 2_655 1_655 ? Ga2 Ga1 Eu1 73.0(3) 3_665 1_655 ? Ga2 Ga1 Eu1 32.1(3) . 1_655 ? Sb1 Ga1 Eu1 161.3(3) . 1_655 ? Sb1 Ga1 Eu1 73.10(5) 1_545 1_655 ? Sb1 Ga1 Eu1 73.10(5) 1_655 1_655 ? Eu1 Ga1 Eu1 94.53(16) 1_665 1_655 ? Ga2 Ga1 Eu1 91.2(4) 17_656 . ? Ga2 Ga1 Eu1 4.8(5) 18_666 . ? Ga2 Ga1 Eu1 91.2(4) 16_556 . ? Ga2 Ga1 Eu1 73.0(3) 2_655 . ? Ga2 Ga1 Eu1 32.1(3) 3_665 . ? Ga2 Ga1 Eu1 73.0(3) . . ? Sb1 Ga1 Eu1 73.10(5) . . ? Sb1 Ga1 Eu1 73.10(5) 1_545 . ? Sb1 Ga1 Eu1 161.3(3) 1_655 . ? Eu1 Ga1 Eu1 94.53(16) 1_665 . ? Eu1 Ga1 Eu1 94.53(16) 1_655 . ? Ga1 Ga2 Ga2 126.8(5) 16_556 16_556 ? Ga1 Ga2 Eu1 170.9(9) 16_556 1_655 ? Ga2 Ga2 Eu1 62.3(4) 16_556 1_655 ? Ga1 Ga2 Ga2 46.1(4) 16_556 3_665 ? Ga2 Ga2 Ga2 89.999(2) 16_556 3_665 ? Eu1 Ga2 Ga2 140.1(3) 1_655 3_665 ? Ga1 Ga2 Ga2 46.1(4) 16_556 2_655 ? Ga2 Ga2 Ga2 89.999(2) 16_556 2_655 ? Eu1 Ga2 Ga2 140.1(3) 1_655 2_655 ? Ga2 Ga2 Ga2 60.001(7) 3_665 2_655 ? Ga1 Ga2 Ga2 133.9(4) 16_556 3_765 ? Ga2 Ga2 Ga2 89.998(2) 16_556 3_765 ? Eu1 Ga2 Ga2 39.9(2) 1_655 3_765 ? Ga2 Ga2 Ga2 179.998(16) 3_665 3_765 ? Ga2 Ga2 Ga2 120.000(4) 2_655 3_765 ? Ga1 Ga2 Ga2 133.9(4) 16_556 2_645 ? Ga2 Ga2 Ga2 89.998(2) 16_556 2_645 ? Eu1 Ga2 Ga2 39.9(2) 1_655 2_645 ? Ga2 Ga2 Ga2 120.000(4) 3_665 2_645 ? Ga2 Ga2 Ga2 179.998(4) 2_655 2_645 ? Ga2 Ga2 Ga2 60.000(2) 3_765 2_645 ? Ga1 Ga2 Ga2 79.0(7) 16_556 18_666 ? Ga2 Ga2 Ga2 52.8(5) 16_556 18_666 ? Eu1 Ga2 Ga2 109.3(6) 1_655 18_666 ? Ga2 Ga2 Ga2 37.2(5) 3_665 18_666 ? Ga2 Ga2 Ga2 66.52(17) 2_655 18_666 ? Ga2 Ga2 Ga2 142.8(5) 3_765 18_666 ? Ga2 Ga2 Ga2 113.48(18) 2_645 18_666 ? Ga1 Ga2 Ga2 79.0(7) 16_556 17_656 ? Ga2 Ga2 Ga2 52.8(5) 16_556 17_656 ? Eu1 Ga2 Ga2 109.3(6) 1_655 17_656 ? Ga2 Ga2 Ga2 66.52(17) 3_665 17_656 ? Ga2 Ga2 Ga2 37.2(5) 2_655 17_656 ? Ga2 Ga2 Ga2 113.48(18) 3_765 17_656 ? Ga2 Ga2 Ga2 142.8(5) 2_645 17_656 ? Ga2 Ga2 Ga2 47.0(4) 18_666 17_656 ? Ga1 Ga2 Ga1 101.0(7) 16_556 . ? Ga2 Ga2 Ga1 25.9(3) 16_556 . ? Eu1 Ga2 Ga1 88.2(4) 1_655 . ? Ga2 Ga2 Ga1 67.8(3) 3_665 . ? Ga2 Ga2 Ga1 67.8(3) 2_655 . ? Ga2 Ga2 Ga1 112.2(3) 3_765 . ? Ga2 Ga2 Ga1 112.2(3) 2_645 . ? Ga2 Ga2 Ga1 32.4(3) 18_666 . ? Ga2 Ga2 Ga1 32.4(3) 17_656 . ? Ga1 Ga2 Sb1 73.4(3) 16_556 16_656 ? Ga2 Ga2 Sb1 123.27(19) 16_556 16_656 ? Eu1 Ga2 Sb1 102.0(4) 1_655 16_656 ? Ga2 Ga2 Sb1 117.6(3) 3_665 16_656 ? Ga2 Ga2 Sb1 68.2(3) 2_655 16_656 ? Ga2 Ga2 Sb1 62.4(3) 3_765 16_656 ? Ga2 Ga2 Sb1 111.8(3) 2_645 16_656 ? Ga2 Ga2 Sb1 134.5(4) 18_666 16_656 ? Ga2 Ga2 Sb1 92.1(5) 17_656 16_656 ? Ga1 Ga2 Sb1 121.1(2) . 16_656 ? Ga1 Ga2 Sb1 73.4(3) 16_556 16_546 ? Ga2 Ga2 Sb1 123.27(19) 16_556 16_546 ? Eu1 Ga2 Sb1 102.0(4) 1_655 16_546 ? Ga2 Ga2 Sb1 68.2(3) 3_665 16_546 ? Ga2 Ga2 Sb1 117.6(3) 2_655 16_546 ? Ga2 Ga2 Sb1 111.8(3) 3_765 16_546 ? Ga2 Ga2 Sb1 62.4(3) 2_645 16_546 ? Ga2 Ga2 Sb1 92.1(5) 18_666 16_546 ? Ga2 Ga2 Sb1 134.5(4) 17_656 16_546 ? Ga1 Ga2 Sb1 121.1(2) . 16_546 ? Sb1 Ga2 Sb1 113.1(4) 16_656 16_546 ? _diffrn_measured_fraction_theta_max 1.000 _diffrn_reflns_theta_full 26.91 _diffrn_measured_fraction_theta_full 1.000 _refine_diff_density_max 0.851 _refine_diff_density_min -2.144 _refine_diff_density_rms 0.316 # Attachment 'Sr0.875GaSb.cif' data_Sr0.875GaSb _database_code_depnum_ccdc_archive 'CCDC 749809' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'Ga Sb Sr0.88' _chemical_formula_sum 'Ga Sb Sr0.88' _chemical_formula_weight 268.14 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Sr Sr -1.5307 3.2498 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Hexagonal _symmetry_space_group_name_H-M 'P 63/m m c' _symmetry_space_group_name_Hall '-P 6c 2c' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' '-x, -y, z+1/2' 'y, -x+y, z+1/2' 'x-y, x, z+1/2' 'y, x, -z' 'x-y, -y, -z' '-x, -x+y, -z' '-y, -x, -z+1/2' '-x+y, y, -z+1/2' 'x, x-y, -z+1/2' '-x, -y, -z' 'y, -x+y, -z' 'x-y, x, -z' 'x, y, -z-1/2' '-y, x-y, -z-1/2' '-x+y, -x, -z-1/2' '-y, -x, z' '-x+y, y, z' 'x, x-y, z' 'y, x, z-1/2' 'x-y, -y, z-1/2' '-x, -x+y, z-1/2' _cell_length_a 4.5409(8) _cell_length_b 4.5409(8) _cell_length_c 17.486(4) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 120.00 _cell_volume 312.26(11) _cell_formula_units_Z 4 _cell_measurement_temperature 120(2) _cell_measurement_reflns_used 3226 _cell_measurement_theta_min 2.3 _cell_measurement_theta_max 28.1 _exptl_crystal_description irregular _exptl_crystal_colour grey _exptl_crystal_size_max 0.07 _exptl_crystal_size_mid 0.06 _exptl_crystal_size_min 0.05 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 5.704 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 461 _exptl_absorpt_coefficient_mu 31.730 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.2148 _exptl_absorpt_correction_T_max 0.2892 _exptl_absorpt_process_details ; SADABS (Sheldrick, 2003) ; _exptl_special_details ; Data collection is performed with four batch runs at \f = 0.00 \% (600 frames), at \f = 90.00 \% (600 frames), at \f = 180.00 \% (600 frames), and at \f = 270.00 (600 frames). Frame width = 0.30 \& in \w. Data are merged and treated with multi-scan absorption corrections. ; _diffrn_ambient_temperature 120(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' _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 3226 _diffrn_reflns_av_R_equivalents 0.0281 _diffrn_reflns_av_sigmaI/netI 0.0107 _diffrn_reflns_limit_h_min -5 _diffrn_reflns_limit_h_max 5 _diffrn_reflns_limit_k_min -5 _diffrn_reflns_limit_k_max 6 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_theta_min 2.33 _diffrn_reflns_theta_max 28.14 _reflns_number_total 180 _reflns_number_gt 172 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _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^)+(0.0170P)^2^+15.9575P] 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 none _refine_ls_extinction_coef ? _refine_ls_number_reflns 180 _refine_ls_number_parameters 17 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0374 _refine_ls_R_factor_gt 0.0355 _refine_ls_wR_factor_ref 0.0936 _refine_ls_wR_factor_gt 0.0931 _refine_ls_goodness_of_fit_ref 1.352 _refine_ls_restrained_S_all 1.352 _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 Sr1 Sr 0.0000 0.0000 0.2500 0.0102(8) Uani 0.75 12 d SP . . Sr2 Sr 0.0000 0.0000 0.0000 0.0117(7) Uani 1 12 d S . . Sb1 Sb 0.3333 0.6667 0.12111(7) 0.0115(4) Uani 1 6 d S . . Ga1 Ga 0.6667 0.3333 0.1573(4) 0.0382(17) Uani 0.50 6 d SP . . Ga2 Ga 0.8154(15) 0.1846(15) 0.2933(5) 0.028(2) Uani 0.17 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 Sr1 0.0072(11) 0.0072(11) 0.0164(16) 0.000 0.000 0.0036(6) Sr2 0.0130(9) 0.0130(9) 0.0093(11) 0.000 0.000 0.0065(5) Sb1 0.0121(5) 0.0121(5) 0.0102(7) 0.000 0.000 0.0060(3) Ga1 0.044(3) 0.044(3) 0.027(3) 0.000 0.000 0.0219(13) Ga2 0.028(4) 0.028(4) 0.026(4) 0.001(2) -0.001(2) 0.014(5) _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 Sr1 Ga2 1.638(11) 17_546 ? Sr1 Ga2 1.638(11) 3_665 ? Sr1 Ga2 1.638(11) 18_666 ? Sr1 Ga2 1.638(11) 2_545 ? Sr1 Ga2 1.638(11) 16_456 ? Sr1 Ga2 1.638(11) 1_455 ? Sr1 Ga1 3.082(3) 16_556 ? Sr1 Ga1 3.082(3) 1_445 ? Sr1 Ga1 3.082(3) 16_446 ? Sr1 Ga1 3.082(3) . ? Sr1 Ga1 3.082(3) 16_456 ? Sr1 Ga1 3.082(3) 1_455 ? Sr2 Sb1 3.3702(9) 13 ? Sr2 Sb1 3.3702(9) 13_665 ? Sr2 Sb1 3.3702(9) 1_445 ? Sr2 Sb1 3.3702(9) . ? Sr2 Sb1 3.3702(9) 13_565 ? Sr2 Sb1 3.3702(9) 1_545 ? Sr2 Ga1 3.800(5) 13 ? Sr2 Ga1 3.800(5) 13_665 ? Sr2 Ga1 3.800(5) 1_445 ? Sr2 Ga1 3.800(5) . ? Sr2 Ga1 3.800(5) 13_655 ? Sr2 Ga1 3.800(5) 1_455 ? Sb1 Ga1 2.6970(16) 1_565 ? Sb1 Ga1 2.6970(16) . ? Sb1 Ga1 2.6970(16) 1_455 ? Sb1 Ga2 2.723(5) 16_566 ? Sb1 Ga2 2.723(5) 18_676 ? Sb1 Ga2 2.723(5) 17_556 ? Sb1 Ga2 2.723(5) 16_456 ? Sb1 Ga2 2.723(5) 17_656 ? Sb1 Ga2 2.723(5) 18_666 ? Sb1 Sr2 3.3702(9) 1_565 ? Sb1 Sr2 3.3702(9) 1_665 ? Ga1 Ga2 1.454(11) 16_556 ? Ga1 Ga2 1.454(11) 17_656 ? Ga1 Ga2 1.454(11) 18_666 ? Ga1 Ga2 2.651(11) 2_655 ? Ga1 Ga2 2.651(11) 3_665 ? Ga1 Ga2 2.651(11) . ? Ga1 Sb1 2.6970(16) 1_545 ? Ga1 Sb1 2.6970(16) 1_655 ? Ga1 Sr1 3.082(3) 1_655 ? Ga1 Sr1 3.082(3) 1_665 ? Ga2 Ga1 1.454(11) 16_556 ? Ga2 Ga2 1.516(17) 16_556 ? Ga2 Sr1 1.638(11) 1_655 ? Ga2 Ga2 2.03(2) 3_665 ? Ga2 Ga2 2.03(2) 2_655 ? Ga2 Ga2 2.51(2) 3_765 ? Ga2 Ga2 2.51(2) 2_645 ? Ga2 Ga2 2.530(19) 18_666 ? Ga2 Ga2 2.530(19) 17_656 ? Ga2 Sb1 2.723(5) 16_656 ? Ga2 Sb1 2.723(5) 16_546 ? 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 Ga2 Sr1 Ga2 127.38(17) 17_546 3_665 ? Ga2 Sr1 Ga2 100.3(4) 17_546 18_666 ? Ga2 Sr1 Ga2 55.1(7) 3_665 18_666 ? Ga2 Sr1 Ga2 55.1(7) 17_546 2_545 ? Ga2 Sr1 Ga2 100.3(4) 3_665 2_545 ? Ga2 Sr1 Ga2 127.38(17) 18_666 2_545 ? Ga2 Sr1 Ga2 100.3(4) 17_546 16_456 ? Ga2 Sr1 Ga2 127.38(17) 3_665 16_456 ? Ga2 Sr1 Ga2 100.3(4) 18_666 16_456 ? Ga2 Sr1 Ga2 127.38(17) 2_545 16_456 ? Ga2 Sr1 Ga2 127.38(17) 17_546 1_455 ? Ga2 Sr1 Ga2 100.3(4) 3_665 1_455 ? Ga2 Sr1 Ga2 127.38(17) 18_666 1_455 ? Ga2 Sr1 Ga2 100.3(4) 2_545 1_455 ? Ga2 Sr1 Ga2 55.1(7) 16_456 1_455 ? Ga2 Sr1 Ga1 128.34(12) 17_546 16_556 ? Ga2 Sr1 Ga1 4.2(3) 3_665 16_556 ? Ga2 Sr1 Ga1 59.3(4) 18_666 16_556 ? Ga2 Sr1 Ga1 97.7(2) 2_545 16_556 ? Ga2 Sr1 Ga1 128.34(12) 16_456 16_556 ? Ga2 Sr1 Ga1 97.7(2) 1_455 16_556 ? Ga2 Sr1 Ga1 4.2(3) 17_546 1_445 ? Ga2 Sr1 Ga1 128.34(12) 3_665 1_445 ? Ga2 Sr1 Ga1 97.7(2) 18_666 1_445 ? Ga2 Sr1 Ga1 59.3(4) 2_545 1_445 ? Ga2 Sr1 Ga1 97.7(2) 16_456 1_445 ? Ga2 Sr1 Ga1 128.34(12) 1_455 1_445 ? Ga1 Sr1 Ga1 129.66(6) 16_556 1_445 ? Ga2 Sr1 Ga1 59.3(4) 17_546 16_446 ? Ga2 Sr1 Ga1 97.7(2) 3_665 16_446 ? Ga2 Sr1 Ga1 128.34(12) 18_666 16_446 ? Ga2 Sr1 Ga1 4.2(3) 2_545 16_446 ? Ga2 Sr1 Ga1 128.34(12) 16_456 16_446 ? Ga2 Sr1 Ga1 97.7(2) 1_455 16_446 ? Ga1 Sr1 Ga1 94.89(14) 16_556 16_446 ? Ga1 Sr1 Ga1 63.5(2) 1_445 16_446 ? Ga2 Sr1 Ga1 97.7(2) 17_546 . ? Ga2 Sr1 Ga1 59.3(4) 3_665 . ? Ga2 Sr1 Ga1 4.2(3) 18_666 . ? Ga2 Sr1 Ga1 128.34(12) 2_545 . ? Ga2 Sr1 Ga1 97.7(2) 16_456 . ? Ga2 Sr1 Ga1 128.34(12) 1_455 . ? Ga1 Sr1 Ga1 63.5(2) 16_556 . ? Ga1 Sr1 Ga1 94.89(14) 1_445 . ? Ga1 Sr1 Ga1 129.66(6) 16_446 . ? Ga2 Sr1 Ga1 128.34(12) 17_546 16_456 ? Ga2 Sr1 Ga1 97.7(2) 3_665 16_456 ? Ga2 Sr1 Ga1 128.34(12) 18_666 16_456 ? Ga2 Sr1 Ga1 97.7(2) 2_545 16_456 ? Ga2 Sr1 Ga1 59.3(3) 16_456 16_456 ? Ga2 Sr1 Ga1 4.2(3) 1_455 16_456 ? Ga1 Sr1 Ga1 94.89(14) 16_556 16_456 ? Ga1 Sr1 Ga1 129.66(6) 1_445 16_456 ? Ga1 Sr1 Ga1 94.89(14) 16_446 16_456 ? Ga1 Sr1 Ga1 129.66(6) . 16_456 ? Ga2 Sr1 Ga1 97.7(2) 17_546 1_455 ? Ga2 Sr1 Ga1 128.34(12) 3_665 1_455 ? Ga2 Sr1 Ga1 97.7(2) 18_666 1_455 ? Ga2 Sr1 Ga1 128.34(12) 2_545 1_455 ? Ga2 Sr1 Ga1 4.2(3) 16_456 1_455 ? Ga2 Sr1 Ga1 59.3(3) 1_455 1_455 ? Ga1 Sr1 Ga1 129.66(6) 16_556 1_455 ? Ga1 Sr1 Ga1 94.89(14) 1_445 1_455 ? Ga1 Sr1 Ga1 129.66(6) 16_446 1_455 ? Ga1 Sr1 Ga1 94.89(14) . 1_455 ? Ga1 Sr1 Ga1 63.5(2) 16_456 1_455 ? Sb1 Sr2 Sb1 84.70(3) 13 13_665 ? Sb1 Sr2 Sb1 95.30(3) 13 1_445 ? Sb1 Sr2 Sb1 180.00(3) 13_665 1_445 ? Sb1 Sr2 Sb1 180.00(3) 13 . ? Sb1 Sr2 Sb1 95.30(3) 13_665 . ? Sb1 Sr2 Sb1 84.70(3) 1_445 . ? Sb1 Sr2 Sb1 84.70(3) 13 13_565 ? Sb1 Sr2 Sb1 84.70(3) 13_665 13_565 ? Sb1 Sr2 Sb1 95.30(3) 1_445 13_565 ? Sb1 Sr2 Sb1 95.30(3) . 13_565 ? Sb1 Sr2 Sb1 95.30(3) 13 1_545 ? Sb1 Sr2 Sb1 95.30(3) 13_665 1_545 ? Sb1 Sr2 Sb1 84.70(3) 1_445 1_545 ? Sb1 Sr2 Sb1 84.70(3) . 1_545 ? Sb1 Sr2 Sb1 180.00(3) 13_565 1_545 ? Sb1 Sr2 Ga1 43.678(19) 13 13 ? Sb1 Sr2 Ga1 94.69(7) 13_665 13 ? Sb1 Sr2 Ga1 85.31(7) 1_445 13 ? Sb1 Sr2 Ga1 136.321(19) . 13 ? Sb1 Sr2 Ga1 43.679(19) 13_565 13 ? Sb1 Sr2 Ga1 136.321(19) 1_545 13 ? Sb1 Sr2 Ga1 94.69(7) 13 13_665 ? Sb1 Sr2 Ga1 43.678(19) 13_665 13_665 ? Sb1 Sr2 Ga1 136.322(19) 1_445 13_665 ? Sb1 Sr2 Ga1 85.31(7) . 13_665 ? Sb1 Sr2 Ga1 43.679(19) 13_565 13_665 ? Sb1 Sr2 Ga1 136.321(19) 1_545 13_665 ? Ga1 Sr2 Ga1 73.38(11) 13 13_665 ? Sb1 Sr2 Ga1 85.31(7) 13 1_445 ? Sb1 Sr2 Ga1 136.322(19) 13_665 1_445 ? Sb1 Sr2 Ga1 43.678(19) 1_445 1_445 ? Sb1 Sr2 Ga1 94.69(7) . 1_445 ? Sb1 Sr2 Ga1 136.321(19) 13_565 1_445 ? Sb1 Sr2 Ga1 43.679(19) 1_545 1_445 ? Ga1 Sr2 Ga1 106.62(11) 13 1_445 ? Ga1 Sr2 Ga1 180.00(13) 13_665 1_445 ? Sb1 Sr2 Ga1 136.321(19) 13 . ? Sb1 Sr2 Ga1 85.31(7) 13_665 . ? Sb1 Sr2 Ga1 94.69(7) 1_445 . ? Sb1 Sr2 Ga1 43.679(19) . . ? Sb1 Sr2 Ga1 136.321(19) 13_565 . ? Sb1 Sr2 Ga1 43.679(19) 1_545 . ? Ga1 Sr2 Ga1 180.00(13) 13 . ? Ga1 Sr2 Ga1 106.62(11) 13_665 . ? Ga1 Sr2 Ga1 73.38(11) 1_445 . ? Sb1 Sr2 Ga1 43.679(19) 13 13_655 ? Sb1 Sr2 Ga1 43.679(19) 13_665 13_655 ? Sb1 Sr2 Ga1 136.321(19) 1_445 13_655 ? Sb1 Sr2 Ga1 136.321(19) . 13_655 ? Sb1 Sr2 Ga1 94.69(7) 13_565 13_655 ? Sb1 Sr2 Ga1 85.31(7) 1_545 13_655 ? Ga1 Sr2 Ga1 73.38(11) 13 13_655 ? Ga1 Sr2 Ga1 73.38(11) 13_665 13_655 ? Ga1 Sr2 Ga1 106.62(11) 1_445 13_655 ? Ga1 Sr2 Ga1 106.62(11) . 13_655 ? Sb1 Sr2 Ga1 136.321(19) 13 1_455 ? Sb1 Sr2 Ga1 136.321(19) 13_665 1_455 ? Sb1 Sr2 Ga1 43.679(19) 1_445 1_455 ? Sb1 Sr2 Ga1 43.679(19) . 1_455 ? Sb1 Sr2 Ga1 85.31(7) 13_565 1_455 ? Sb1 Sr2 Ga1 94.69(7) 1_545 1_455 ? Ga1 Sr2 Ga1 106.62(11) 13 1_455 ? Ga1 Sr2 Ga1 106.62(11) 13_665 1_455 ? Ga1 Sr2 Ga1 73.38(11) 1_445 1_455 ? Ga1 Sr2 Ga1 73.38(11) . 1_455 ? Ga1 Sr2 Ga1 180.00(13) 13_655 1_455 ? Ga1 Sb1 Ga1 114.67(10) 1_565 . ? Ga1 Sb1 Ga1 114.67(10) 1_565 1_455 ? Ga1 Sb1 Ga1 114.67(10) . 1_455 ? Ga1 Sb1 Ga2 31.1(2) 1_565 16_566 ? Ga1 Sb1 Ga2 85.5(3) . 16_566 ? Ga1 Sb1 Ga2 123.2(2) 1_455 16_566 ? Ga1 Sb1 Ga2 31.1(2) 1_565 18_676 ? Ga1 Sb1 Ga2 123.2(2) . 18_676 ? Ga1 Sb1 Ga2 85.5(3) 1_455 18_676 ? Ga2 Sb1 Ga2 43.7(5) 16_566 18_676 ? Ga1 Sb1 Ga2 85.5(3) 1_565 17_556 ? Ga1 Sb1 Ga2 123.2(2) . 17_556 ? Ga1 Sb1 Ga2 31.1(2) 1_455 17_556 ? Ga2 Sb1 Ga2 92.7(2) 16_566 17_556 ? Ga2 Sb1 Ga2 55.0(5) 18_676 17_556 ? Ga1 Sb1 Ga2 123.2(2) 1_565 16_456 ? Ga1 Sb1 Ga2 85.5(3) . 16_456 ? Ga1 Sb1 Ga2 31.1(2) 1_455 16_456 ? Ga2 Sb1 Ga2 113.0(3) 16_566 16_456 ? Ga2 Sb1 Ga2 92.7(2) 18_676 16_456 ? Ga2 Sb1 Ga2 43.7(5) 17_556 16_456 ? Ga1 Sb1 Ga2 85.5(3) 1_565 17_656 ? Ga1 Sb1 Ga2 31.1(2) . 17_656 ? Ga1 Sb1 Ga2 123.2(2) 1_455 17_656 ? Ga2 Sb1 Ga2 55.0(5) 16_566 17_656 ? Ga2 Sb1 Ga2 92.7(2) 18_676 17_656 ? Ga2 Sb1 Ga2 113.0(3) 17_556 17_656 ? Ga2 Sb1 Ga2 92.7(2) 16_456 17_656 ? Ga1 Sb1 Ga2 123.2(2) 1_565 18_666 ? Ga1 Sb1 Ga2 31.1(2) . 18_666 ? Ga1 Sb1 Ga2 85.5(3) 1_455 18_666 ? Ga2 Sb1 Ga2 92.7(2) 16_566 18_666 ? Ga2 Sb1 Ga2 113.0(3) 18_676 18_666 ? Ga2 Sb1 Ga2 92.7(2) 17_556 18_666 ? Ga2 Sb1 Ga2 55.0(5) 16_456 18_666 ? Ga2 Sb1 Ga2 43.7(5) 17_656 18_666 ? Ga1 Sb1 Sr2 154.64(14) 1_565 . ? Ga1 Sb1 Sr2 76.67(10) . . ? Ga1 Sb1 Sr2 76.67(10) 1_455 . ? Ga2 Sb1 Sr2 158.0(2) 16_566 . ? Ga2 Sb1 Sr2 158.0(2) 18_676 . ? Ga2 Sb1 Sr2 107.8(2) 17_556 . ? Ga2 Sb1 Sr2 78.67(17) 16_456 . ? Ga2 Sb1 Sr2 107.8(2) 17_656 . ? Ga2 Sb1 Sr2 78.67(17) 18_666 . ? Ga1 Sb1 Sr2 76.67(10) 1_565 1_565 ? Ga1 Sb1 Sr2 154.64(14) . 1_565 ? Ga1 Sb1 Sr2 76.67(10) 1_455 1_565 ? Ga2 Sb1 Sr2 107.8(2) 16_566 1_565 ? Ga2 Sb1 Sr2 78.67(17) 18_676 1_565 ? Ga2 Sb1 Sr2 78.67(17) 17_556 1_565 ? Ga2 Sb1 Sr2 107.8(2) 16_456 1_565 ? Ga2 Sb1 Sr2 158.0(2) 17_656 1_565 ? Ga2 Sb1 Sr2 158.0(2) 18_666 1_565 ? Sr2 Sb1 Sr2 84.70(3) . 1_565 ? Ga1 Sb1 Sr2 76.67(10) 1_565 1_665 ? Ga1 Sb1 Sr2 76.67(10) . 1_665 ? Ga1 Sb1 Sr2 154.64(14) 1_455 1_665 ? Ga2 Sb1 Sr2 78.67(17) 16_566 1_665 ? Ga2 Sb1 Sr2 107.8(2) 18_676 1_665 ? Ga2 Sb1 Sr2 158.0(2) 17_556 1_665 ? Ga2 Sb1 Sr2 158.0(2) 16_456 1_665 ? Ga2 Sb1 Sr2 78.67(17) 17_656 1_665 ? Ga2 Sb1 Sr2 107.8(2) 18_666 1_665 ? Sr2 Sb1 Sr2 84.70(3) . 1_665 ? Sr2 Sb1 Sr2 84.70(3) 1_565 1_665 ? Ga2 Ga1 Ga2 88.4(6) 16_556 17_656 ? Ga2 Ga1 Ga2 88.4(6) 16_556 18_666 ? Ga2 Ga1 Ga2 88.4(6) 17_656 18_666 ? Ga2 Ga1 Ga2 69.2(5) 16_556 2_655 ? Ga2 Ga1 Ga2 27.4(4) 17_656 2_655 ? Ga2 Ga1 Ga2 69.2(5) 18_666 2_655 ? Ga2 Ga1 Ga2 69.2(5) 16_556 3_665 ? Ga2 Ga1 Ga2 69.2(5) 17_656 3_665 ? Ga2 Ga1 Ga2 27.4(4) 18_666 3_665 ? Ga2 Ga1 Ga2 44.9(4) 2_655 3_665 ? Ga2 Ga1 Ga2 27.4(4) 16_556 . ? Ga2 Ga1 Ga2 69.2(5) 17_656 . ? Ga2 Ga1 Ga2 69.2(5) 18_666 . ? Ga2 Ga1 Ga2 44.9(4) 2_655 . ? Ga2 Ga1 Ga2 44.9(4) 3_665 . ? Ga2 Ga1 Sb1 157.2(5) 16_556 . ? Ga2 Ga1 Sb1 75.42(19) 17_656 . ? Ga2 Ga1 Sb1 75.42(19) 18_666 . ? Ga2 Ga1 Sb1 89.78(16) 2_655 . ? Ga2 Ga1 Sb1 89.78(16) 3_665 . ? Ga2 Ga1 Sb1 129.8(3) . . ? Ga2 Ga1 Sb1 75.42(19) 16_556 1_545 ? Ga2 Ga1 Sb1 157.2(5) 17_656 1_545 ? Ga2 Ga1 Sb1 75.42(19) 18_666 1_545 ? Ga2 Ga1 Sb1 129.8(3) 2_655 1_545 ? Ga2 Ga1 Sb1 89.78(16) 3_665 1_545 ? Ga2 Ga1 Sb1 89.78(16) . 1_545 ? Sb1 Ga1 Sb1 114.67(10) . 1_545 ? Ga2 Ga1 Sb1 75.42(19) 16_556 1_655 ? Ga2 Ga1 Sb1 75.42(19) 17_656 1_655 ? Ga2 Ga1 Sb1 157.2(5) 18_666 1_655 ? Ga2 Ga1 Sb1 89.78(16) 2_655 1_655 ? Ga2 Ga1 Sb1 129.8(3) 3_665 1_655 ? Ga2 Ga1 Sb1 89.78(16) . 1_655 ? Sb1 Ga1 Sb1 114.67(10) . 1_655 ? Sb1 Ga1 Sb1 114.67(10) 1_545 1_655 ? Ga2 Ga1 Sr1 4.7(4) 16_556 1_655 ? Ga2 Ga1 Sr1 91.7(3) 17_656 1_655 ? Ga2 Ga1 Sr1 91.7(3) 18_666 1_655 ? Ga2 Ga1 Sr1 73.5(2) 2_655 1_655 ? Ga2 Ga1 Sr1 73.5(2) 3_665 1_655 ? Ga2 Ga1 Sr1 32.1(2) . 1_655 ? Sb1 Ga1 Sr1 161.8(2) . 1_655 ? Sb1 Ga1 Sr1 73.14(4) 1_545 1_655 ? Sb1 Ga1 Sr1 73.14(4) 1_655 1_655 ? Ga2 Ga1 Sr1 91.7(3) 16_556 1_665 ? Ga2 Ga1 Sr1 4.7(4) 17_656 1_665 ? Ga2 Ga1 Sr1 91.7(3) 18_666 1_665 ? Ga2 Ga1 Sr1 32.1(3) 2_655 1_665 ? Ga2 Ga1 Sr1 73.5(2) 3_665 1_665 ? Ga2 Ga1 Sr1 73.5(2) . 1_665 ? Sb1 Ga1 Sr1 73.14(4) . 1_665 ? Sb1 Ga1 Sr1 161.8(2) 1_545 1_665 ? Sb1 Ga1 Sr1 73.14(4) 1_655 1_665 ? Sr1 Ga1 Sr1 94.89(14) 1_655 1_665 ? Ga2 Ga1 Sr1 91.7(3) 16_556 . ? Ga2 Ga1 Sr1 91.7(3) 17_656 . ? Ga2 Ga1 Sr1 4.7(4) 18_666 . ? Ga2 Ga1 Sr1 73.5(2) 2_655 . ? Ga2 Ga1 Sr1 32.1(3) 3_665 . ? Ga2 Ga1 Sr1 73.5(2) . . ? Sb1 Ga1 Sr1 73.14(4) . . ? Sb1 Ga1 Sr1 73.14(4) 1_545 . ? Sb1 Ga1 Sr1 161.8(2) 1_655 . ? Sr1 Ga1 Sr1 94.89(14) 1_655 . ? Sr1 Ga1 Sr1 94.89(14) 1_665 . ? Ga1 Ga2 Ga2 126.4(4) 16_556 16_556 ? Ga1 Ga2 Sr1 171.1(7) 16_556 1_655 ? Ga2 Ga2 Sr1 62.4(3) 16_556 1_655 ? Ga1 Ga2 Ga2 45.8(3) 16_556 3_665 ? Ga2 Ga2 Ga2 89.999(2) 16_556 3_665 ? Sr1 Ga2 Ga2 140.1(2) 1_655 3_665 ? Ga1 Ga2 Ga2 45.8(3) 16_556 2_655 ? Ga2 Ga2 Ga2 89.999(2) 16_556 2_655 ? Sr1 Ga2 Ga2 140.1(2) 1_655 2_655 ? Ga2 Ga2 Ga2 60.000(5) 3_665 2_655 ? Ga1 Ga2 Ga2 134.2(3) 16_556 3_765 ? Ga2 Ga2 Ga2 89.999(2) 16_556 3_765 ? Sr1 Ga2 Ga2 39.8(2) 1_655 3_765 ? Ga2 Ga2 Ga2 180.0(6) 3_665 3_765 ? Ga2 Ga2 Ga2 120.000(4) 2_655 3_765 ? Ga1 Ga2 Ga2 134.2(3) 16_556 2_645 ? Ga2 Ga2 Ga2 89.999(2) 16_556 2_645 ? Sr1 Ga2 Ga2 39.8(2) 1_655 2_645 ? Ga2 Ga2 Ga2 120.000(3) 3_665 2_645 ? Ga2 Ga2 Ga2 180.0(6) 2_655 2_645 ? Ga2 Ga2 Ga2 60.000(2) 3_765 2_645 ? Ga1 Ga2 Ga2 78.3(6) 16_556 18_666 ? Ga2 Ga2 Ga2 53.2(4) 16_556 18_666 ? Sr1 Ga2 Ga2 109.7(5) 1_655 18_666 ? Ga2 Ga2 Ga2 36.8(4) 3_665 18_666 ? Ga2 Ga2 Ga2 66.40(14) 2_655 18_666 ? Ga2 Ga2 Ga2 143.2(4) 3_765 18_666 ? Ga2 Ga2 Ga2 113.60(14) 2_645 18_666 ? Ga1 Ga2 Ga2 78.3(6) 16_556 17_656 ? Ga2 Ga2 Ga2 53.2(4) 16_556 17_656 ? Sr1 Ga2 Ga2 109.7(5) 1_655 17_656 ? Ga2 Ga2 Ga2 66.40(14) 3_665 17_656 ? Ga2 Ga2 Ga2 36.8(4) 2_655 17_656 ? Ga2 Ga2 Ga2 113.60(14) 3_765 17_656 ? Ga2 Ga2 Ga2 143.2(4) 2_645 17_656 ? Ga2 Ga2 Ga2 47.2(3) 18_666 17_656 ? Ga1 Ga2 Ga1 100.2(6) 16_556 . ? Ga2 Ga2 Ga1 26.2(3) 16_556 . ? Sr1 Ga2 Ga1 88.6(4) 1_655 . ? Ga2 Ga2 Ga1 67.5(2) 3_665 . ? Ga2 Ga2 Ga1 67.5(2) 2_655 . ? Ga2 Ga2 Ga1 112.5(2) 3_765 . ? Ga2 Ga2 Ga1 112.5(2) 2_645 . ? Ga2 Ga2 Ga1 32.5(3) 18_666 . ? Ga2 Ga2 Ga1 32.5(3) 17_656 . ? Ga1 Ga2 Sb1 73.5(2) 16_556 16_656 ? Ga2 Ga2 Sb1 123.33(15) 16_556 16_656 ? Sr1 Ga2 Sb1 102.0(3) 1_655 16_656 ? Ga2 Ga2 Sb1 117.5(2) 3_665 16_656 ? Ga2 Ga2 Sb1 68.2(2) 2_655 16_656 ? Ga2 Ga2 Sb1 62.5(2) 3_765 16_656 ? Ga2 Ga2 Sb1 111.8(2) 2_645 16_656 ? Ga2 Ga2 Sb1 134.3(3) 18_666 16_656 ? Ga2 Ga2 Sb1 91.8(4) 17_656 16_656 ? Ga1 Ga2 Sb1 121.1(2) . 16_656 ? Ga1 Ga2 Sb1 73.5(2) 16_556 16_546 ? Ga2 Ga2 Sb1 123.33(15) 16_556 16_546 ? Sr1 Ga2 Sb1 102.0(3) 1_655 16_546 ? Ga2 Ga2 Sb1 68.2(2) 3_665 16_546 ? Ga2 Ga2 Sb1 117.5(2) 2_655 16_546 ? Ga2 Ga2 Sb1 111.8(2) 3_765 16_546 ? Ga2 Ga2 Sb1 62.5(2) 2_645 16_546 ? Ga2 Ga2 Sb1 91.8(4) 18_666 16_546 ? Ga2 Ga2 Sb1 134.3(3) 17_656 16_546 ? Ga1 Ga2 Sb1 121.1(2) . 16_546 ? Sb1 Ga2 Sb1 113.0(3) 16_656 16_546 ? _diffrn_measured_fraction_theta_max 0.989 _diffrn_reflns_theta_full 28.14 _diffrn_measured_fraction_theta_full 0.989 _refine_diff_density_max 1.449 _refine_diff_density_min -2.147 _refine_diff_density_rms 0.310