# Supplementary Material (ESI) for Dalton Transactions # This journal is (c) The Royal Society of Chemistry 2010 data_global _journal_name_full 'Dalton Trans.' _journal_coden_Cambridge 0222 _journal_volume ? _journal_page_first ? _journal_year ? _publ_contact_author_name 'Svilen Bobev' _publ_contact_author_email SBOBEV@MAIL.CHEM.UDEL.EDU _publ_section_title ; Synthesis, crystallographic and theoretical studies of the new Zintl phases Ba2Cd2Pn3 (Pn = As, Sb), and the solid solutions Ba2Cd2SbxAs3-x and Ba2-xSrxCd2As3 ; loop_ _publ_author_name 'Svilen Bobev' 'Richard L. Greene' 'Hua He.' 'Bayrammurad Saparov' 'Xiaohang Zhang.' # Attachment 'combined.cif' data_Ba2Cd2As3 _database_code_depnum_ccdc_archive 'CCDC 741034' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'As3 Cd2, 2(Ba)' _chemical_formula_sum 'As3 Ba2 Cd2' _chemical_formula_weight 724.24 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cd Cd -0.8075 1.2024 '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' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M C2/m _symmetry_space_group_name_Hall '-C 2y' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z' '-x, -y, -z' 'x, -y, z' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z' _cell_length_a 17.1877(17) _cell_length_b 4.5472(4) _cell_length_c 12.7253(12) _cell_angle_alpha 90.00 _cell_angle_beta 126.6390(10) _cell_angle_gamma 90.00 _cell_volume 798.04(13) _cell_formula_units_Z 4 _cell_measurement_temperature 170(2) _cell_measurement_reflns_used 1106 _cell_measurement_theta_min 1.99 _cell_measurement_theta_max 28.32 _exptl_crystal_description needle _exptl_crystal_colour black _exptl_crystal_size_max 0.09 _exptl_crystal_size_mid 0.05 _exptl_crystal_size_min 0.05 _exptl_crystal_density_meas . _exptl_crystal_density_diffrn 6.028 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1228 _exptl_absorpt_coefficient_mu 27.227 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.2056 _exptl_absorpt_correction_T_max 0.3738 _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 170(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 5464 _diffrn_reflns_av_R_equivalents 0.0251 _diffrn_reflns_av_sigmaI/netI 0.0187 _diffrn_reflns_limit_h_min -22 _diffrn_reflns_limit_h_max 22 _diffrn_reflns_limit_k_min -6 _diffrn_reflns_limit_k_max 6 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_theta_min 1.99 _diffrn_reflns_theta_max 28.32 _reflns_number_total 1106 _reflns_number_gt 1058 _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^)+(0.0175P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens . _refine_ls_hydrogen_treatment . _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.00184(6) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_number_reflns 1106 _refine_ls_number_parameters 44 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0170 _refine_ls_R_factor_gt 0.0158 _refine_ls_wR_factor_ref 0.0357 _refine_ls_wR_factor_gt 0.0353 _refine_ls_goodness_of_fit_ref 1.077 _refine_ls_restrained_S_all 1.077 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ba1 Ba 0.268933(19) 0.0000 0.66833(3) 0.00939(8) Uani 1 2 d S . . Ba2 Ba 0.39225(2) 0.0000 0.04756(3) 0.01004(8) Uani 1 2 d S . . Cd1 Cd 0.04089(2) 0.0000 0.31521(3) 0.01086(9) Uani 1 2 d S . . Cd2 Cd 0.41066(3) 0.0000 0.34843(3) 0.01125(9) Uani 1 2 d S . . As1 As 0.07220(3) 0.0000 0.11742(5) 0.00984(11) Uani 1 2 d S . . As2 As 0.15243(3) 0.0000 0.80032(5) 0.00925(11) Uani 1 2 d S . . As3 As 0.38406(3) 0.0000 0.53873(5) 0.00902(11) Uani 1 2 d S . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ba1 0.00883(15) 0.01028(15) 0.00885(15) 0.000 0.00516(12) 0.000 Ba2 0.01079(15) 0.01005(14) 0.00952(15) 0.000 0.00618(12) 0.000 Cd1 0.00917(17) 0.01073(17) 0.01060(18) 0.000 0.00478(15) 0.000 Cd2 0.01295(18) 0.01114(17) 0.01148(18) 0.000 0.00826(15) 0.000 As1 0.0085(2) 0.0118(2) 0.0081(2) 0.000 0.0044(2) 0.000 As2 0.0089(2) 0.0098(2) 0.0094(2) 0.000 0.0056(2) 0.000 As3 0.0092(2) 0.0092(2) 0.0087(2) 0.000 0.0054(2) 0.000 _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ba1 As3 3.2451(6) . ? Ba1 As3 3.2798(4) 7_546 ? Ba1 As3 3.2798(4) 7_556 ? Ba1 As2 3.2932(6) . ? Ba1 As1 3.3426(5) 7_556 ? Ba1 As1 3.3426(4) 7_546 ? Ba1 Cd2 3.7360(4) 7_546 ? Ba1 Cd2 3.7360(4) 7_556 ? Ba1 Cd1 3.8123(5) . ? Ba1 Cd1 3.8833(4) 7_556 ? Ba1 Cd1 3.8833(4) 7_546 ? Ba1 Ba2 3.9462(6) 1_556 ? Ba2 As2 3.3586(4) 7_556 ? Ba2 As2 3.3586(4) 7_546 ? Ba2 As2 3.3780(6) 1_554 ? Ba2 As1 3.3884(4) 7_545 ? Ba2 As1 3.3884(4) 7 ? Ba2 As1 3.4992(5) 3 ? Ba2 As1 3.4992(5) 3_545 ? Ba2 Cd1 3.5932(4) 3 ? Ba2 Cd1 3.5932(4) 3_545 ? Ba2 Cd2 3.6486(6) . ? Ba2 Ba1 3.9462(6) 1_554 ? Ba2 Ba2 4.5317(6) 5_655 ? Cd1 As2 2.7151(6) 5_556 ? Cd1 As3 2.7251(4) 7_556 ? Cd1 As3 2.7251(4) 7_546 ? Cd1 As1 2.8707(6) . ? Cd1 Cd2 3.3894(4) 3_445 ? Cd1 Cd2 3.3894(4) 3_455 ? Cd1 Ba2 3.5932(4) 3_445 ? Cd1 Ba2 3.5932(4) 3_455 ? Cd1 Ba1 3.8833(4) 7_556 ? Cd1 Ba1 3.8833(4) 7_546 ? Cd2 As3 2.7193(6) . ? Cd2 As2 2.7347(4) 7_546 ? Cd2 As2 2.7347(4) 7_556 ? Cd2 As3 2.9093(7) 5_656 ? Cd2 Cd2 3.1895(8) 5_656 ? Cd2 Cd1 3.3894(4) 3 ? Cd2 Cd1 3.3894(4) 3_545 ? Cd2 Ba1 3.7359(4) 7_546 ? Cd2 Ba1 3.7359(4) 7_556 ? As1 As1 2.4975(10) 5 ? As1 Ba1 3.3426(4) 7_556 ? As1 Ba1 3.3426(4) 7_546 ? As1 Ba2 3.3884(4) 7_545 ? As1 Ba2 3.3884(4) 7 ? As1 Ba2 3.4992(5) 3_445 ? As1 Ba2 3.4992(5) 3_455 ? As2 Cd1 2.7150(6) 5_556 ? As2 Cd2 2.7346(4) 7_546 ? As2 Cd2 2.7346(4) 7_556 ? As2 Ba2 3.3586(4) 7_556 ? As2 Ba2 3.3586(4) 7_546 ? As2 Ba2 3.3780(6) 1_556 ? As3 Cd1 2.7251(4) 7_556 ? As3 Cd1 2.7251(4) 7_546 ? As3 Cd2 2.9092(7) 5_656 ? As3 Ba1 3.2799(4) 7_546 ? As3 Ba1 3.2799(4) 7_556 ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag As3 Ba1 As3 91.801(13) . 7_546 ? As3 Ba1 As3 91.801(13) . 7_556 ? As3 Ba1 As3 87.769(15) 7_546 7_556 ? As3 Ba1 As2 179.909(15) . . ? As3 Ba1 As2 88.264(13) 7_546 . ? As3 Ba1 As2 88.264(13) 7_556 . ? As3 Ba1 As1 88.020(13) . 7_556 ? As3 Ba1 As1 178.963(11) 7_546 7_556 ? As3 Ba1 As1 93.257(11) 7_556 7_556 ? As2 Ba1 As1 91.913(14) . 7_556 ? As3 Ba1 As1 88.020(13) . 7_546 ? As3 Ba1 As1 93.257(11) 7_546 7_546 ? As3 Ba1 As1 178.963(12) 7_556 7_546 ? As2 Ba1 As1 91.913(14) . 7_546 ? As1 Ba1 As1 85.716(14) 7_556 7_546 ? As3 Ba1 Cd2 134.800(8) . 7_546 ? As3 Ba1 Cd2 45.030(10) 7_546 7_546 ? As3 Ba1 Cd2 97.874(13) 7_556 7_546 ? As2 Ba1 Cd2 45.246(8) . 7_546 ? As1 Ba1 Cd2 134.866(13) 7_556 7_546 ? As1 Ba1 Cd2 82.968(11) 7_546 7_546 ? As3 Ba1 Cd2 134.800(8) . 7_556 ? As3 Ba1 Cd2 97.874(13) 7_546 7_556 ? As3 Ba1 Cd2 45.030(10) 7_556 7_556 ? As2 Ba1 Cd2 45.246(8) . 7_556 ? As1 Ba1 Cd2 82.968(11) 7_556 7_556 ? As1 Ba1 Cd2 134.866(13) 7_546 7_556 ? Cd2 Ba1 Cd2 74.973(10) 7_546 7_556 ? As3 Ba1 Cd1 84.881(14) . . ? As3 Ba1 Cd1 44.408(8) 7_546 . ? As3 Ba1 Cd1 44.408(7) 7_556 . ? As2 Ba1 Cd1 95.210(15) . . ? As1 Ba1 Cd1 136.571(8) 7_556 . ? As1 Ba1 Cd1 136.571(7) 7_546 . ? Cd2 Ba1 Cd1 72.510(10) 7_546 . ? Cd2 Ba1 Cd1 72.510(10) 7_556 . ? As3 Ba1 Cd1 43.821(8) . 7_556 ? As3 Ba1 Cd1 134.003(12) 7_546 7_556 ? As3 Ba1 Cd1 83.280(11) 7_556 7_556 ? As2 Ba1 Cd1 136.131(8) . 7_556 ? As1 Ba1 Cd1 46.066(10) 7_556 7_556 ? As1 Ba1 Cd1 95.892(12) 7_546 7_556 ? Cd2 Ba1 Cd1 178.339(6) 7_546 7_556 ? Cd2 Ba1 Cd1 106.676(9) 7_556 7_556 ? Cd1 Ba1 Cd1 107.685(10) . 7_556 ? As3 Ba1 Cd1 43.821(7) . 7_546 ? As3 Ba1 Cd1 83.280(11) 7_546 7_546 ? As3 Ba1 Cd1 134.003(13) 7_556 7_546 ? As2 Ba1 Cd1 136.131(8) . 7_546 ? As1 Ba1 Cd1 95.892(12) 7_556 7_546 ? As1 Ba1 Cd1 46.066(11) 7_546 7_546 ? Cd2 Ba1 Cd1 106.676(9) 7_546 7_546 ? Cd2 Ba1 Cd1 178.339(6) 7_556 7_546 ? Cd1 Ba1 Cd1 107.685(10) . 7_546 ? Cd1 Ba1 Cd1 71.674(10) 7_556 7_546 ? As3 Ba1 Ba2 125.176(13) . 1_556 ? As3 Ba1 Ba2 124.782(9) 7_546 1_556 ? As3 Ba1 Ba2 124.782(9) 7_556 1_556 ? As2 Ba1 Ba2 54.733(12) . 1_556 ? As1 Ba1 Ba2 54.647(9) 7_556 1_556 ? As1 Ba1 Ba2 54.647(9) 7_546 1_556 ? Cd2 Ba1 Ba2 83.817(8) 7_546 1_556 ? Cd2 Ba1 Ba2 83.817(8) 7_556 1_556 ? Cd1 Ba1 Ba2 149.943(10) . 1_556 ? Cd1 Ba1 Ba2 96.518(8) 7_556 1_556 ? Cd1 Ba1 Ba2 96.518(8) 7_546 1_556 ? As2 Ba2 As2 85.213(14) 7_556 7_546 ? As2 Ba2 As2 88.005(13) 7_556 1_554 ? As2 Ba2 As2 88.005(13) 7_546 1_554 ? As2 Ba2 As1 177.607(15) 7_556 7_545 ? As2 Ba2 As1 95.202(11) 7_546 7_545 ? As2 Ba2 As1 89.653(13) 1_554 7_545 ? As2 Ba2 As1 95.202(11) 7_556 7 ? As2 Ba2 As1 177.607(15) 7_546 7 ? As2 Ba2 As1 89.653(13) 1_554 7 ? As1 Ba2 As1 84.287(14) 7_545 7 ? As2 Ba2 As1 83.406(11) 7_556 3 ? As2 Ba2 As1 139.897(15) 7_546 3 ? As2 Ba2 As1 129.710(11) 1_554 3 ? As1 Ba2 As1 97.729(10) 7_545 3 ? As1 Ba2 As1 42.483(15) 7 3 ? As2 Ba2 As1 139.897(15) 7_556 3_545 ? As2 Ba2 As1 83.406(11) 7_546 3_545 ? As2 Ba2 As1 129.710(11) 1_554 3_545 ? As1 Ba2 As1 42.483(15) 7_545 3_545 ? As1 Ba2 As1 97.729(11) 7 3_545 ? As1 Ba2 As1 81.047(14) 3 3_545 ? As2 Ba2 Cd1 45.824(11) 7_556 3 ? As2 Ba2 Cd1 99.197(13) 7_546 3 ? As2 Ba2 Cd1 131.684(8) 1_554 3 ? As1 Ba2 Cd1 136.280(14) 7_545 3 ? As1 Ba2 Cd1 82.738(11) 7 3 ? As1 Ba2 Cd1 47.729(10) 3 3 ? As1 Ba2 Cd1 98.606(12) 3_545 3 ? As2 Ba2 Cd1 99.197(13) 7_556 3_545 ? As2 Ba2 Cd1 45.824(11) 7_546 3_545 ? As2 Ba2 Cd1 131.684(8) 1_554 3_545 ? As1 Ba2 Cd1 82.738(11) 7_545 3_545 ? As1 Ba2 Cd1 136.280(14) 7 3_545 ? As1 Ba2 Cd1 98.606(12) 3 3_545 ? As1 Ba2 Cd1 47.729(10) 3_545 3_545 ? Cd1 Ba2 Cd1 78.507(11) 3 3_545 ? As2 Ba2 Cd2 45.709(8) 7_556 . ? As2 Ba2 Cd2 45.709(8) 7_546 . ? As2 Ba2 Cd2 105.713(14) 1_554 . ? As1 Ba2 Cd2 135.674(8) 7_545 . ? As1 Ba2 Cd2 135.674(8) 7 . ? As1 Ba2 Cd2 102.911(11) 3 . ? As1 Ba2 Cd2 102.911(11) 3_545 . ? Cd1 Ba2 Cd2 55.807(9) 3 . ? Cd1 Ba2 Cd2 55.807(9) 3_545 . ? As2 Ba2 Ba1 124.343(10) 7_556 1_554 ? As2 Ba2 Ba1 124.343(10) 7_546 1_554 ? As2 Ba2 Ba1 52.749(10) 1_554 1_554 ? As1 Ba2 Ba1 53.570(9) 7_545 1_554 ? As1 Ba2 Ba1 53.570(9) 7 1_554 ? As1 Ba2 Ba1 93.377(10) 3 1_554 ? As1 Ba2 Ba1 93.377(10) 3_545 1_554 ? Cd1 Ba2 Ba1 135.916(7) 3 1_554 ? Cd1 Ba2 Ba1 135.916(7) 3_545 1_554 ? Cd2 Ba2 Ba1 158.462(11) . 1_554 ? As2 Ba2 Ba2 131.178(9) 7_556 5_655 ? As2 Ba2 Ba2 131.178(9) 7_546 5_655 ? As2 Ba2 Ba2 119.262(15) 1_554 5_655 ? As1 Ba2 Ba2 49.919(8) 7_545 5_655 ? As1 Ba2 Ba2 49.919(8) 7 5_655 ? As1 Ba2 Ba2 47.810(8) 3 5_655 ? As1 Ba2 Ba2 47.810(8) 3_545 5_655 ? Cd1 Ba2 Ba2 91.205(11) 3 5_655 ? Cd1 Ba2 Ba2 91.205(11) 3_545 5_655 ? Cd2 Ba2 Ba2 135.025(12) . 5_655 ? Ba1 Ba2 Ba2 66.513(9) 1_554 5_655 ? As2 Cd1 As3 107.307(14) 5_556 7_556 ? As2 Cd1 As3 107.307(14) 5_556 7_546 ? As3 Cd1 As3 113.09(2) 7_556 7_546 ? As2 Cd1 As1 109.536(19) 5_556 . ? As3 Cd1 As1 109.750(14) 7_556 . ? As3 Cd1 As1 109.750(14) 7_546 . ? As2 Cd1 Cd2 51.802(10) 5_556 3_445 ? As3 Cd1 Cd2 123.615(16) 7_556 3_445 ? As3 Cd1 Cd2 55.548(13) 7_546 3_445 ? As1 Cd1 Cd2 126.345(11) . 3_445 ? As2 Cd1 Cd2 51.802(10) 5_556 3_455 ? As3 Cd1 Cd2 55.548(13) 7_556 3_455 ? As3 Cd1 Cd2 123.615(16) 7_546 3_455 ? As1 Cd1 Cd2 126.345(11) . 3_455 ? Cd2 Cd1 Cd2 84.258(13) 3_445 3_455 ? As2 Cd1 Ba2 62.523(10) 5_556 3_445 ? As3 Cd1 Ba2 162.518(13) 7_556 3_445 ? As3 Cd1 Ba2 84.144(12) 7_546 3_445 ? As1 Cd1 Ba2 64.419(12) . 3_445 ? Cd2 Cd1 Ba2 62.925(10) 3_445 3_445 ? Cd2 Cd1 Ba2 113.188(14) 3_455 3_445 ? As2 Cd1 Ba2 62.523(10) 5_556 3_455 ? As3 Cd1 Ba2 84.144(12) 7_556 3_455 ? As3 Cd1 Ba2 162.518(13) 7_546 3_455 ? As1 Cd1 Ba2 64.419(12) . 3_455 ? Cd2 Cd1 Ba2 113.188(14) 3_445 3_455 ? Cd2 Cd1 Ba2 62.925(10) 3_455 3_455 ? Ba2 Cd1 Ba2 78.507(11) 3_445 3_455 ? As2 Cd1 Ba1 134.701(15) 5_556 . ? As3 Cd1 Ba1 57.374(11) 7_556 . ? As3 Cd1 Ba1 57.374(11) 7_546 . ? As1 Cd1 Ba1 115.763(17) . . ? Cd2 Cd1 Ba1 98.277(12) 3_445 . ? Cd2 Cd1 Ba1 98.277(12) 3_455 . ? Ba2 Cd1 Ba1 140.047(6) 3_445 . ? Ba2 Cd1 Ba1 140.047(6) 3_455 . ? As2 Cd1 Ba1 138.411(9) 5_556 7_556 ? As3 Cd1 Ba1 55.540(11) 7_556 7_556 ? As3 Cd1 Ba1 114.276(16) 7_546 7_556 ? As1 Cd1 Ba1 56.985(10) . 7_556 ? Cd2 Cd1 Ba1 169.513(12) 3_445 7_556 ? Cd2 Cd1 Ba1 101.409(8) 3_455 7_556 ? Ba2 Cd1 Ba1 121.403(12) 3_445 7_556 ? Ba2 Cd1 Ba1 77.298(9) 3_455 7_556 ? Ba1 Cd1 Ba1 72.315(10) . 7_556 ? As2 Cd1 Ba1 138.411(9) 5_556 7_546 ? As3 Cd1 Ba1 114.276(16) 7_556 7_546 ? As3 Cd1 Ba1 55.540(11) 7_546 7_546 ? As1 Cd1 Ba1 56.985(10) . 7_546 ? Cd2 Cd1 Ba1 101.409(9) 3_445 7_546 ? Cd2 Cd1 Ba1 169.513(12) 3_455 7_546 ? Ba2 Cd1 Ba1 77.298(9) 3_445 7_546 ? Ba2 Cd1 Ba1 121.403(11) 3_455 7_546 ? Ba1 Cd1 Ba1 72.315(10) . 7_546 ? Ba1 Cd1 Ba1 71.675(10) 7_556 7_546 ? As3 Cd2 As2 114.111(13) . 7_546 ? As3 Cd2 As2 114.111(13) . 7_556 ? As2 Cd2 As2 112.49(2) 7_546 7_556 ? As3 Cd2 As3 111.060(16) . 5_656 ? As2 Cd2 As3 101.814(14) 7_546 5_656 ? As2 Cd2 As3 101.814(14) 7_556 5_656 ? As3 Cd2 Cd2 58.343(17) . 5_656 ? As2 Cd2 Cd2 122.346(12) 7_546 5_656 ? As2 Cd2 Cd2 122.346(12) 7_556 5_656 ? As3 Cd2 Cd2 52.717(14) 5_656 5_656 ? As3 Cd2 Cd1 125.844(12) . 3 ? As2 Cd2 Cd1 119.336(16) 7_546 3 ? As2 Cd2 Cd1 51.283(13) 7_556 3 ? As3 Cd2 Cd1 50.570(9) 5_656 3 ? Cd2 Cd2 Cd1 85.408(14) 5_656 3 ? As3 Cd2 Cd1 125.844(12) . 3_545 ? As2 Cd2 Cd1 51.283(13) 7_546 3_545 ? As2 Cd2 Cd1 119.336(16) 7_556 3_545 ? As3 Cd2 Cd1 50.570(9) 5_656 3_545 ? Cd2 Cd2 Cd1 85.408(14) 5_656 3_545 ? Cd1 Cd2 Cd1 84.257(13) 3 3_545 ? As3 Cd2 Ba2 168.258(17) . . ? As2 Cd2 Ba2 61.536(11) 7_546 . ? As2 Cd2 Ba2 61.536(11) 7_556 . ? As3 Cd2 Ba2 80.682(13) 5_656 . ? Cd2 Cd2 Ba2 133.399(18) 5_656 . ? Cd1 Cd2 Ba2 61.268(8) 3 . ? Cd1 Cd2 Ba2 61.268(8) 3_545 . ? As3 Cd2 Ba1 58.573(10) . 7_546 ? As2 Cd2 Ba1 58.783(12) 7_546 7_546 ? As2 Cd2 Ba1 119.581(16) 7_556 7_546 ? As3 Cd2 Ba1 138.206(8) 5_656 7_546 ? Cd2 Cd2 Ba1 103.619(13) 5_656 7_546 ? Cd1 Cd2 Ba1 170.326(13) 3 7_546 ? Cd1 Cd2 Ba1 99.748(9) 3_545 7_546 ? Ba2 Cd2 Ba1 112.879(9) . 7_546 ? As3 Cd2 Ba1 58.573(10) . 7_556 ? As2 Cd2 Ba1 119.581(16) 7_546 7_556 ? As2 Cd2 Ba1 58.783(11) 7_556 7_556 ? As3 Cd2 Ba1 138.206(8) 5_656 7_556 ? Cd2 Cd2 Ba1 103.619(13) 5_656 7_556 ? Cd1 Cd2 Ba1 99.748(9) 3 7_556 ? Cd1 Cd2 Ba1 170.326(13) 3_545 7_556 ? Ba2 Cd2 Ba1 112.879(9) . 7_556 ? Ba1 Cd2 Ba1 74.973(11) 7_546 7_556 ? As1 As1 Cd1 118.47(3) 5 . ? As1 As1 Ba1 136.112(9) 5 7_556 ? Cd1 As1 Ba1 76.947(14) . 7_556 ? As1 As1 Ba1 136.112(9) 5 7_546 ? Cd1 As1 Ba1 76.947(14) . 7_546 ? Ba1 As1 Ba1 85.717(14) 7_556 7_546 ? As1 As1 Ba2 71.127(17) 5 7_545 ? Cd1 As1 Ba2 137.790(7) . 7_545 ? Ba1 As1 Ba2 126.884(17) 7_556 7_545 ? Ba1 As1 Ba2 71.783(11) 7_546 7_545 ? As1 As1 Ba2 71.127(17) 5 7 ? Cd1 As1 Ba2 137.790(7) . 7 ? Ba1 As1 Ba2 71.783(10) 7_556 7 ? Ba1 As1 Ba2 126.884(17) 7_546 7 ? Ba2 As1 Ba2 84.289(13) 7_545 7 ? As1 As1 Ba2 66.389(16) 5 3_445 ? Cd1 As1 Ba2 67.851(11) . 3_445 ? Ba1 As1 Ba2 144.797(17) 7_556 3_445 ? Ba1 As1 Ba2 86.170(10) 7_546 3_445 ? Ba2 As1 Ba2 82.270(10) 7_545 3_445 ? Ba2 As1 Ba2 137.516(16) 7 3_445 ? As1 As1 Ba2 66.389(16) 5 3_455 ? Cd1 As1 Ba2 67.851(11) . 3_455 ? Ba1 As1 Ba2 86.170(10) 7_556 3_455 ? Ba1 As1 Ba2 144.797(17) 7_546 3_455 ? Ba2 As1 Ba2 137.516(16) 7_545 3_455 ? Ba2 As1 Ba2 82.270(11) 7 3_455 ? Ba2 As1 Ba2 81.046(14) 3_445 3_455 ? Cd1 As2 Cd2 76.915(14) 5_556 7_546 ? Cd1 As2 Cd2 76.915(14) 5_556 7_556 ? Cd2 As2 Cd2 112.49(2) 7_546 7_556 ? Cd1 As2 Ba1 130.090(19) 5_556 . ? Cd2 As2 Ba1 75.971(13) 7_546 . ? Cd2 As2 Ba1 75.971(13) 7_556 . ? Cd1 As2 Ba2 71.653(12) 5_556 7_556 ? Cd2 As2 Ba2 146.014(19) 7_546 7_556 ? Cd2 As2 Ba2 72.754(11) 7_556 7_556 ? Ba1 As2 Ba2 135.374(8) . 7_556 ? Cd1 As2 Ba2 71.653(12) 5_556 7_546 ? Cd2 As2 Ba2 72.754(11) 7_546 7_546 ? Cd2 As2 Ba2 146.014(19) 7_556 7_546 ? Ba1 As2 Ba2 135.374(8) . 7_546 ? Ba2 As2 Ba2 85.212(14) 7_556 7_546 ? Cd1 As2 Ba2 157.391(19) 5_556 1_556 ? Cd2 As2 Ba2 113.834(13) 7_546 1_556 ? Cd2 As2 Ba2 113.834(13) 7_556 1_556 ? Ba1 As2 Ba2 72.519(15) . 1_556 ? Ba2 As2 Ba2 91.995(14) 7_556 1_556 ? Ba2 As2 Ba2 91.995(13) 7_546 1_556 ? Cd2 As3 Cd1 110.165(14) . 7_556 ? Cd2 As3 Cd1 110.165(14) . 7_546 ? Cd1 As3 Cd1 113.09(2) 7_556 7_546 ? Cd2 As3 Cd2 68.942(17) . 5_656 ? Cd1 As3 Cd2 73.882(13) 7_556 5_656 ? Cd1 As3 Cd2 73.882(13) 7_546 5_656 ? Cd2 As3 Ba1 158.46(2) . . ? Cd1 As3 Ba1 80.639(13) 7_556 . ? Cd1 As3 Ba1 80.639(14) 7_546 . ? Cd2 As3 Ba1 132.602(19) 5_656 . ? Cd2 As3 Ba1 76.399(14) . 7_546 ? Cd1 As3 Ba1 162.273(18) 7_556 7_546 ? Cd1 As3 Ba1 78.218(10) 7_546 7_546 ? Cd2 As3 Ba1 123.456(12) 5_656 7_546 ? Ba1 As3 Ba1 88.198(13) . 7_546 ? Cd2 As3 Ba1 76.399(13) . 7_556 ? Cd1 As3 Ba1 78.218(10) 7_556 7_556 ? Cd1 As3 Ba1 162.273(18) 7_546 7_556 ? Cd2 As3 Ba1 123.456(12) 5_656 7_556 ? Ba1 As3 Ba1 88.198(13) . 7_556 ? Ba1 As3 Ba1 87.768(15) 7_546 7_556 ? _diffrn_measured_fraction_theta_max 0.996 _diffrn_reflns_theta_full 28.32 _diffrn_measured_fraction_theta_full 0.996 _refine_diff_density_max 0.983 _refine_diff_density_min -0.758 _refine_diff_density_rms 0.188 #### data_Ba2Cd2Sb3 _database_code_depnum_ccdc_archive 'CCDC 741035' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'Cd2 Sb3, 2(Ba)' _chemical_formula_sum 'Ba2 Cd2 Sb3' _chemical_formula_weight 864.73 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Cd Cd -0.8075 1.2024 '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' Ba Ba -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M C2/m _symmetry_space_group_name_Hall '-C 2y' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z' '-x, -y, -z' 'x, -y, z' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z' _cell_length_a 18.072(4) _cell_length_b 4.8238(10) _cell_length_c 13.403(3) _cell_angle_alpha 90.00 _cell_angle_beta 126.747(2) _cell_angle_gamma 90.00 _cell_volume 936.2(3) _cell_formula_units_Z 4 _cell_measurement_temperature 170(2) _cell_measurement_reflns_used 1303 _cell_measurement_theta_min 1.90 _cell_measurement_theta_max 28.27 _exptl_crystal_description needle _exptl_crystal_colour black _exptl_crystal_size_max 0.05 _exptl_crystal_size_mid 0.05 _exptl_crystal_size_min 0.02 _exptl_crystal_density_meas . _exptl_crystal_density_diffrn 6.135 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1444 _exptl_absorpt_coefficient_mu 21.157 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.4059 _exptl_absorpt_correction_T_max 0.7020 _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 170(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 5324 _diffrn_reflns_av_R_equivalents 0.0318 _diffrn_reflns_av_sigmaI/netI 0.0274 _diffrn_reflns_limit_h_min -24 _diffrn_reflns_limit_h_max 24 _diffrn_reflns_limit_k_min -6 _diffrn_reflns_limit_k_max 6 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_theta_min 1.90 _diffrn_reflns_theta_max 28.27 _reflns_number_total 1303 _reflns_number_gt 1189 _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^)+(0.0234P)^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 1303 _refine_ls_number_parameters 43 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0265 _refine_ls_R_factor_gt 0.0232 _refine_ls_wR_factor_ref 0.0533 _refine_ls_wR_factor_gt 0.0517 _refine_ls_goodness_of_fit_ref 1.101 _refine_ls_restrained_S_all 1.101 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ba1 Ba 0.26447(3) 0.0000 0.66315(4) 0.00971(11) Uani 1 2 d S . . Ba2 Ba 0.39784(3) 0.0000 0.05511(4) 0.01067(11) Uani 1 2 d S . . Cd1 Cd 0.04105(4) 0.0000 0.31104(5) 0.01182(13) Uani 1 2 d S . . Cd2 Cd 0.40899(4) 0.0000 0.34633(5) 0.01253(13) Uani 1 2 d S . . Sb1 Sb 0.08039(4) 0.0000 0.12521(5) 0.01006(12) Uani 1 2 d S . . Sb2 Sb 0.15526(4) 0.0000 0.80402(5) 0.00988(12) Uani 1 2 d S . . Sb3 Sb 0.38686(4) 0.0000 0.54197(4) 0.00913(12) Uani 1 2 d S . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ba1 0.0103(2) 0.0101(2) 0.0094(2) 0.000 0.00623(19) 0.000 Ba2 0.0132(2) 0.0097(2) 0.0110(2) 0.000 0.00831(19) 0.000 Cd1 0.0120(3) 0.0108(3) 0.0111(3) 0.000 0.0061(2) 0.000 Cd2 0.0161(3) 0.0119(3) 0.0135(3) 0.000 0.0109(3) 0.000 Sb1 0.0105(3) 0.0106(2) 0.0085(2) 0.000 0.0054(2) 0.000 Sb2 0.0109(3) 0.0097(2) 0.0108(2) 0.000 0.0074(2) 0.000 Sb3 0.0113(3) 0.0084(2) 0.0092(2) 0.000 0.0069(2) 0.000 _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ba1 Sb3 3.4394(9) . ? Ba1 Sb3 3.4436(6) 7_546 ? Ba1 Sb3 3.4436(6) 7_556 ? Ba1 Sb2 3.4524(8) . ? Ba1 Sb1 3.4940(6) 7_556 ? Ba1 Sb1 3.4940(6) 7_546 ? Ba1 Cd2 3.8966(8) 7_546 ? Ba1 Cd2 3.8966(8) 7_556 ? Ba1 Cd1 3.9717(10) . ? Ba1 Cd1 4.1030(9) 7_556 ? Ba1 Cd1 4.1030(9) 7_546 ? Ba1 Ba2 4.2729(12) 1_556 ? Ba2 Sb2 3.5313(7) 7_556 ? Ba2 Sb2 3.5313(7) 7_546 ? Ba2 Sb2 3.5904(9) 1_554 ? Ba2 Sb1 3.5988(7) 7_545 ? Ba2 Sb1 3.5988(7) 7 ? Ba2 Cd1 3.6959(7) 3 ? Ba2 Cd1 3.6958(7) 3_545 ? Ba2 Sb1 3.7249(8) 3 ? Ba2 Sb1 3.7249(8) 3_545 ? Ba2 Cd2 3.7861(11) . ? Ba2 Ba1 4.2729(12) 1_554 ? Ba2 Ba2 4.7271(12) 5_655 ? Cd1 Sb3 2.8853(6) 7_556 ? Cd1 Sb3 2.8853(6) 7_546 ? Cd1 Sb2 2.9014(10) 5_556 ? Cd1 Sb1 2.9712(9) . ? Cd1 Ba2 3.6959(7) 3_445 ? Cd1 Ba2 3.6959(7) 3_455 ? Cd1 Ba1 4.1031(9) 7_556 ? Cd1 Ba1 4.1031(9) 7_546 ? Cd2 Sb3 2.8794(9) . ? Cd2 Sb2 2.9029(6) 7_546 ? Cd2 Sb2 2.9029(6) 7_556 ? Cd2 Sb3 3.0403(11) 5_656 ? Cd2 Cd2 3.4022(13) 5_656 ? Cd2 Ba1 3.8966(8) 7_546 ? Cd2 Ba1 3.8966(8) 7_556 ? Sb1 Sb1 2.8353(11) 5 ? Sb1 Ba1 3.4940(6) 7_556 ? Sb1 Ba1 3.4940(6) 7_546 ? Sb1 Ba2 3.5988(7) 7_545 ? Sb1 Ba2 3.5988(7) 7 ? Sb1 Ba2 3.7250(8) 3_445 ? Sb1 Ba2 3.7250(8) 3_455 ? Sb2 Cd1 2.9014(10) 5_556 ? Sb2 Cd2 2.9029(6) 7_546 ? Sb2 Cd2 2.9029(6) 7_556 ? Sb2 Ba2 3.5313(7) 7_556 ? Sb2 Ba2 3.5313(7) 7_546 ? Sb2 Ba2 3.5903(9) 1_556 ? Sb3 Cd1 2.8853(6) 7_556 ? Sb3 Cd1 2.8853(6) 7_546 ? Sb3 Cd2 3.0403(11) 5_656 ? Sb3 Ba1 3.4436(6) 7_546 ? Sb3 Ba1 3.4436(6) 7_556 ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag Sb3 Ba1 Sb3 92.92(2) . 7_546 ? Sb3 Ba1 Sb3 92.92(2) . 7_556 ? Sb3 Ba1 Sb3 88.92(2) 7_546 7_556 ? Sb3 Ba1 Sb2 176.245(19) . . ? Sb3 Ba1 Sb2 89.76(2) 7_546 . ? Sb3 Ba1 Sb2 89.76(2) 7_556 . ? Sb3 Ba1 Sb1 87.31(2) . 7_556 ? Sb3 Ba1 Sb1 179.153(15) 7_546 7_556 ? Sb3 Ba1 Sb1 91.886(17) 7_556 7_556 ? Sb2 Ba1 Sb1 89.98(2) . 7_556 ? Sb3 Ba1 Sb1 87.31(2) . 7_546 ? Sb3 Ba1 Sb1 91.886(17) 7_546 7_546 ? Sb3 Ba1 Sb1 179.153(15) 7_556 7_546 ? Sb2 Ba1 Sb1 89.98(2) . 7_546 ? Sb1 Ba1 Sb1 87.31(2) 7_556 7_546 ? Sb3 Ba1 Cd2 135.784(13) . 7_546 ? Sb3 Ba1 Cd2 45.678(16) 7_546 7_546 ? Sb3 Ba1 Cd2 99.69(2) 7_556 7_546 ? Sb2 Ba1 Cd2 46.041(12) . 7_546 ? Sb1 Ba1 Cd2 133.860(19) 7_556 7_546 ? Sb1 Ba1 Cd2 80.697(19) 7_546 7_546 ? Sb3 Ba1 Cd2 135.784(13) . 7_556 ? Sb3 Ba1 Cd2 99.69(2) 7_546 7_556 ? Sb3 Ba1 Cd2 45.678(16) 7_556 7_556 ? Sb2 Ba1 Cd2 46.041(12) . 7_556 ? Sb1 Ba1 Cd2 80.697(19) 7_556 7_556 ? Sb1 Ba1 Cd2 133.86(2) 7_546 7_556 ? Cd2 Ba1 Cd2 76.48(2) 7_546 7_556 ? Sb3 Ba1 Cd1 85.56(3) . . ? Sb3 Ba1 Cd1 45.101(11) 7_546 . ? Sb3 Ba1 Cd1 45.101(11) 7_556 . ? Sb2 Ba1 Cd1 98.19(3) . . ? Sb1 Ba1 Cd1 135.741(11) 7_556 . ? Sb1 Ba1 Cd1 135.741(11) 7_546 . ? Cd2 Ba1 Cd1 74.644(18) 7_546 . ? Cd2 Ba1 Cd1 74.644(19) 7_556 . ? Sb3 Ba1 Cd1 43.892(12) . 7_556 ? Sb3 Ba1 Cd1 135.241(19) 7_546 7_556 ? Sb3 Ba1 Cd1 83.490(19) 7_556 7_556 ? Sb2 Ba1 Cd1 134.029(14) . 7_556 ? Sb1 Ba1 Cd1 45.166(15) 7_556 7_556 ? Sb1 Ba1 Cd1 96.11(2) 7_546 7_556 ? Cd2 Ba1 Cd1 176.793(14) 7_546 7_556 ? Cd2 Ba1 Cd1 105.708(18) 7_556 7_556 ? Cd1 Ba1 Cd1 108.103(18) . 7_556 ? Sb3 Ba1 Cd1 43.892(12) . 7_546 ? Sb3 Ba1 Cd1 83.490(19) 7_546 7_546 ? Sb3 Ba1 Cd1 135.241(19) 7_556 7_546 ? Sb2 Ba1 Cd1 134.029(14) . 7_546 ? Sb1 Ba1 Cd1 96.11(2) 7_556 7_546 ? Sb1 Ba1 Cd1 45.166(15) 7_546 7_546 ? Cd2 Ba1 Cd1 105.708(18) 7_546 7_546 ? Cd2 Ba1 Cd1 176.793(14) 7_556 7_546 ? Cd1 Ba1 Cd1 108.103(18) . 7_546 ? Cd1 Ba1 Cd1 72.01(2) 7_556 7_546 ? Sb3 Ba1 Ba2 122.11(2) . 1_556 ? Sb3 Ba1 Ba2 125.167(13) 7_546 1_556 ? Sb3 Ba1 Ba2 125.167(13) 7_556 1_556 ? Sb2 Ba1 Ba2 54.133(18) . 1_556 ? Sb1 Ba1 Ba2 54.087(12) 7_556 1_556 ? Sb1 Ba1 Ba2 54.087(12) 7_546 1_556 ? Cd2 Ba1 Ba2 83.748(14) 7_546 1_556 ? Cd2 Ba1 Ba2 83.748(14) 7_556 1_556 ? Cd1 Ba1 Ba2 152.325(17) . 1_556 ? Cd1 Ba1 Ba2 94.114(14) 7_556 1_556 ? Cd1 Ba1 Ba2 94.114(14) 7_546 1_556 ? Sb2 Ba2 Sb2 86.16(2) 7_556 7_546 ? Sb2 Ba2 Sb2 86.05(2) 7_556 1_554 ? Sb2 Ba2 Sb2 86.054(19) 7_546 1_554 ? Sb2 Ba2 Sb1 172.162(19) 7_556 7_545 ? Sb2 Ba2 Sb1 94.312(17) 7_546 7_545 ? Sb2 Ba2 Sb1 86.173(19) 1_554 7_545 ? Sb2 Ba2 Sb1 94.312(17) 7_556 7 ? Sb2 Ba2 Sb1 172.162(19) 7_546 7 ? Sb2 Ba2 Sb1 86.173(19) 1_554 7 ? Sb1 Ba2 Sb1 84.16(2) 7_545 7 ? Sb2 Ba2 Cd1 47.270(18) 7_556 3 ? Sb2 Ba2 Cd1 102.29(2) 7_546 3 ? Sb2 Ba2 Cd1 130.867(13) 1_554 3 ? Sb1 Ba2 Cd1 139.77(2) 7_545 3 ? Sb1 Ba2 Cd1 83.61(2) 7 3 ? Sb2 Ba2 Cd1 102.29(2) 7_556 3_545 ? Sb2 Ba2 Cd1 47.270(18) 7_546 3_545 ? Sb2 Ba2 Cd1 130.867(13) 1_554 3_545 ? Sb1 Ba2 Cd1 83.61(2) 7_545 3_545 ? Sb1 Ba2 Cd1 139.77(2) 7 3_545 ? Cd1 Ba2 Cd1 81.48(2) 3 3_545 ? Sb2 Ba2 Sb1 84.598(17) 7_556 3 ? Sb2 Ba2 Sb1 142.218(19) 7_546 3 ? Sb2 Ba2 Sb1 129.562(16) 1_554 3 ? Sb1 Ba2 Sb1 99.623(17) 7_545 3 ? Sb1 Ba2 Sb1 45.513(17) 7 3 ? Cd1 Ba2 Sb1 47.202(14) 3 3 ? Cd1 Ba2 Sb1 99.54(2) 3_545 3 ? Sb2 Ba2 Sb1 142.218(19) 7_556 3_545 ? Sb2 Ba2 Sb1 84.598(17) 7_546 3_545 ? Sb2 Ba2 Sb1 129.561(15) 1_554 3_545 ? Sb1 Ba2 Sb1 45.513(17) 7_545 3_545 ? Sb1 Ba2 Sb1 99.623(17) 7 3_545 ? Cd1 Ba2 Sb1 99.539(19) 3 3_545 ? Cd1 Ba2 Sb1 47.202(14) 3_545 3_545 ? Sb1 Ba2 Sb1 80.71(2) 3 3_545 ? Sb2 Ba2 Cd2 46.584(11) 7_556 . ? Sb2 Ba2 Cd2 46.584(11) 7_546 . ? Sb2 Ba2 Cd2 104.38(2) 1_554 . ? Sb1 Ba2 Cd2 137.104(11) 7_545 . ? Sb1 Ba2 Cd2 137.104(11) 7 . ? Cd1 Ba2 Cd2 57.816(16) 3 . ? Cd1 Ba2 Cd2 57.816(16) 3_545 . ? Sb1 Ba2 Cd2 104.307(15) 3 . ? Sb1 Ba2 Cd2 104.307(15) 3_545 . ? Sb2 Ba2 Ba1 121.568(15) 7_556 1_554 ? Sb2 Ba2 Ba1 121.568(16) 7_546 1_554 ? Sb2 Ba2 Ba1 51.191(13) 1_554 1_554 ? Sb1 Ba2 Ba1 51.842(13) 7_545 1_554 ? Sb1 Ba2 Ba1 51.843(14) 7 1_554 ? Cd1 Ba2 Ba1 135.058(12) 3 1_554 ? Cd1 Ba2 Ba1 135.058(12) 3_545 1_554 ? Sb1 Ba2 Ba1 94.193(13) 3 1_554 ? Sb1 Ba2 Ba1 94.193(13) 3_545 1_554 ? Cd2 Ba2 Ba1 155.573(19) . 1_554 ? Sb2 Ba2 Ba2 132.846(12) 7_556 5_655 ? Sb2 Ba2 Ba2 132.846(12) 7_546 5_655 ? Sb2 Ba2 Ba2 116.81(3) 1_554 5_655 ? Sb1 Ba2 Ba2 50.979(11) 7_545 5_655 ? Sb1 Ba2 Ba2 50.979(11) 7 5_655 ? Cd1 Ba2 Ba2 92.63(2) 3 5_655 ? Cd1 Ba2 Ba2 92.63(2) 3_545 5_655 ? Sb1 Ba2 Ba2 48.644(13) 3 5_655 ? Sb1 Ba2 Ba2 48.644(13) 3_545 5_655 ? Cd2 Ba2 Ba2 138.80(2) . 5_655 ? Ba1 Ba2 Ba2 65.622(18) 1_554 5_655 ? Sb3 Cd1 Sb3 113.43(3) 7_556 7_546 ? Sb3 Cd1 Sb2 105.781(18) 7_556 5_556 ? Sb3 Cd1 Sb2 105.781(18) 7_546 5_556 ? Sb3 Cd1 Sb1 109.61(2) 7_556 . ? Sb3 Cd1 Sb1 109.61(2) 7_546 . ? Sb2 Cd1 Sb1 112.59(3) 5_556 . ? Sb3 Cd1 Ba2 163.470(18) 7_556 3_445 ? Sb3 Cd1 Ba2 82.392(18) 7_546 3_445 ? Sb2 Cd1 Ba2 63.386(14) 5_556 3_445 ? Sb1 Cd1 Ba2 66.91(2) . 3_445 ? Sb3 Cd1 Ba2 82.392(18) 7_556 3_455 ? Sb3 Cd1 Ba2 163.470(18) 7_546 3_455 ? Sb2 Cd1 Ba2 63.386(14) 5_556 3_455 ? Sb1 Cd1 Ba2 66.91(2) . 3_455 ? Ba2 Cd1 Ba2 81.47(2) 3_445 3_455 ? Sb3 Cd1 Ba1 57.717(15) 7_556 . ? Sb3 Cd1 Ba1 57.717(14) 7_546 . ? Sb2 Cd1 Ba1 133.01(2) 5_556 . ? Sb1 Cd1 Ba1 114.40(3) . . ? Ba2 Cd1 Ba1 138.802(11) 3_445 . ? Ba2 Cd1 Ba1 138.802(11) 3_455 . ? Sb3 Cd1 Ba1 55.735(16) 7_556 7_556 ? Sb3 Cd1 Ba1 114.82(2) 7_546 7_556 ? Sb2 Cd1 Ba1 139.301(14) 5_556 7_556 ? Sb1 Cd1 Ba1 56.506(14) . 7_556 ? Ba2 Cd1 Ba1 123.42(2) 3_445 7_556 ? Ba2 Cd1 Ba1 77.498(17) 3_455 7_556 ? Ba1 Cd1 Ba1 71.898(18) . 7_556 ? Sb3 Cd1 Ba1 114.82(2) 7_556 7_546 ? Sb3 Cd1 Ba1 55.735(16) 7_546 7_546 ? Sb2 Cd1 Ba1 139.301(14) 5_556 7_546 ? Sb1 Cd1 Ba1 56.506(14) . 7_546 ? Ba2 Cd1 Ba1 77.498(17) 3_445 7_546 ? Ba2 Cd1 Ba1 123.42(2) 3_455 7_546 ? Ba1 Cd1 Ba1 71.898(18) . 7_546 ? Ba1 Cd1 Ba1 72.01(2) 7_556 7_546 ? Sb3 Cd2 Sb2 114.607(19) . 7_546 ? Sb3 Cd2 Sb2 114.607(19) . 7_556 ? Sb2 Cd2 Sb2 112.38(3) 7_546 7_556 ? Sb3 Cd2 Sb3 109.90(2) . 5_656 ? Sb2 Cd2 Sb3 101.853(18) 7_546 5_656 ? Sb2 Cd2 Sb3 101.853(18) 7_556 5_656 ? Sb3 Cd2 Cd2 57.17(3) . 5_656 ? Sb2 Cd2 Cd2 122.409(16) 7_546 5_656 ? Sb2 Cd2 Cd2 122.409(16) 7_556 5_656 ? Sb3 Cd2 Cd2 52.73(2) 5_656 5_656 ? Sb3 Cd2 Ba2 171.16(2) . . ? Sb2 Cd2 Ba2 62.085(16) 7_546 . ? Sb2 Cd2 Ba2 62.085(16) 7_556 . ? Sb3 Cd2 Ba2 78.938(19) 5_656 . ? Cd2 Cd2 Ba2 131.67(3) 5_656 . ? Sb3 Cd2 Ba1 58.824(14) . 7_546 ? Sb2 Cd2 Ba1 58.882(16) 7_546 7_546 ? Sb2 Cd2 Ba1 120.78(2) 7_556 7_546 ? Sb3 Cd2 Ba1 137.021(14) 5_656 7_546 ? Cd2 Cd2 Ba1 102.45(2) 5_656 7_546 ? Ba2 Cd2 Ba1 114.883(15) . 7_546 ? Sb3 Cd2 Ba1 58.824(14) . 7_556 ? Sb2 Cd2 Ba1 120.78(2) 7_546 7_556 ? Sb2 Cd2 Ba1 58.882(16) 7_556 7_556 ? Sb3 Cd2 Ba1 137.021(15) 5_656 7_556 ? Cd2 Cd2 Ba1 102.45(2) 5_656 7_556 ? Ba2 Cd2 Ba1 114.883(15) . 7_556 ? Ba1 Cd2 Ba1 76.48(2) 7_546 7_556 ? Sb1 Sb1 Cd1 113.74(3) 5 . ? Sb1 Sb1 Ba1 135.834(11) 5 7_556 ? Cd1 Sb1 Ba1 78.33(2) . 7_556 ? Sb1 Sb1 Ba1 135.834(11) 5 7_546 ? Cd1 Sb1 Ba1 78.33(2) . 7_546 ? Ba1 Sb1 Ba1 87.31(2) 7_556 7_546 ? Sb1 Sb1 Ba2 69.59(2) 5 7_545 ? Cd1 Sb1 Ba2 137.742(11) . 7_545 ? Ba1 Sb1 Ba2 130.60(2) 7_556 7_545 ? Ba1 Sb1 Ba2 74.071(19) 7_546 7_545 ? Sb1 Sb1 Ba2 69.59(2) 5 7 ? Cd1 Sb1 Ba2 137.742(11) . 7 ? Ba1 Sb1 Ba2 74.071(19) 7_556 7 ? Ba1 Sb1 Ba2 130.60(2) 7_546 7 ? Ba2 Sb1 Ba2 84.16(2) 7_545 7 ? Sb1 Sb1 Ba2 64.893(19) 5 3_445 ? Cd1 Sb1 Ba2 65.884(16) . 3_445 ? Ba1 Sb1 Ba2 144.21(2) 7_556 3_445 ? Ba1 Sb1 Ba2 85.252(17) 7_546 3_445 ? Ba2 Sb1 Ba2 80.379(17) 7_545 3_445 ? Ba2 Sb1 Ba2 134.487(16) 7 3_445 ? Sb1 Sb1 Ba2 64.893(19) 5 3_455 ? Cd1 Sb1 Ba2 65.884(16) . 3_455 ? Ba1 Sb1 Ba2 85.252(17) 7_556 3_455 ? Ba1 Sb1 Ba2 144.21(2) 7_546 3_455 ? Ba2 Sb1 Ba2 134.487(16) 7_545 3_455 ? Ba2 Sb1 Ba2 80.379(17) 7 3_455 ? Ba2 Sb1 Ba2 80.71(2) 3_445 3_455 ? Cd1 Sb2 Cd2 77.110(17) 5_556 7_546 ? Cd1 Sb2 Cd2 77.110(17) 5_556 7_556 ? Cd2 Sb2 Cd2 112.38(3) 7_546 7_556 ? Cd1 Sb2 Ba1 128.80(2) 5_556 . ? Cd2 Sb2 Ba1 75.076(18) 7_546 . ? Cd2 Sb2 Ba1 75.076(19) 7_556 . ? Cd1 Sb2 Ba2 69.344(17) 5_556 7_556 ? Cd2 Sb2 Ba2 144.57(2) 7_546 7_556 ? Cd2 Sb2 Ba2 71.33(2) 7_556 7_556 ? Ba1 Sb2 Ba2 136.012(11) . 7_556 ? Cd1 Sb2 Ba2 69.344(17) 5_556 7_546 ? Cd2 Sb2 Ba2 71.33(2) 7_546 7_546 ? Cd2 Sb2 Ba2 144.57(2) 7_556 7_546 ? Ba1 Sb2 Ba2 136.012(11) . 7_546 ? Ba2 Sb2 Ba2 86.16(2) 7_556 7_546 ? Cd1 Sb2 Ba2 156.53(2) 5_556 1_556 ? Cd2 Sb2 Ba2 114.060(17) 7_546 1_556 ? Cd2 Sb2 Ba2 114.060(17) 7_556 1_556 ? Ba1 Sb2 Ba2 74.68(2) . 1_556 ? Ba2 Sb2 Ba2 93.945(19) 7_556 1_556 ? Ba2 Sb2 Ba2 93.945(19) 7_546 1_556 ? Cd2 Sb3 Cd1 111.706(19) . 7_556 ? Cd2 Sb3 Cd1 111.706(19) . 7_546 ? Cd1 Sb3 Cd1 113.43(3) 7_556 7_546 ? Cd2 Sb3 Cd2 70.10(2) . 5_656 ? Cd1 Sb3 Cd2 75.202(17) 7_556 5_656 ? Cd1 Sb3 Cd2 75.202(17) 7_546 5_656 ? Cd2 Sb3 Ba1 155.37(2) . . ? Cd1 Sb3 Ba1 80.373(19) 7_556 . ? Cd1 Sb3 Ba1 80.373(19) 7_546 . ? Cd2 Sb3 Ba1 134.52(2) 5_656 . ? Cd2 Sb3 Ba1 75.50(2) . 7_546 ? Cd1 Sb3 Ba1 161.65(2) 7_556 7_546 ? Cd1 Sb3 Ba1 77.181(18) 7_546 7_546 ? Cd2 Sb3 Ba1 122.905(15) 5_656 7_546 ? Ba1 Sb3 Ba1 87.08(2) . 7_546 ? Cd2 Sb3 Ba1 75.50(2) . 7_556 ? Cd1 Sb3 Ba1 77.181(18) 7_556 7_556 ? Cd1 Sb3 Ba1 161.65(2) 7_546 7_556 ? Cd2 Sb3 Ba1 122.905(15) 5_656 7_556 ? Ba1 Sb3 Ba1 87.08(2) . 7_556 ? Ba1 Sb3 Ba1 88.92(2) 7_546 7_556 ? _diffrn_measured_fraction_theta_max 0.996 _diffrn_reflns_theta_full 28.27 _diffrn_measured_fraction_theta_full 0.996 _refine_diff_density_max 1.186 _refine_diff_density_min -1.678 _refine_diff_density_rms 0.393 #### data_Ba1.47(1)Sr0.53Cd2As3 _database_code_depnum_ccdc_archive 'CCDC 741036' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'As3 Cd2, 2(Ba0.28 Sr0.22), 2(Ba0.46 Sr0.04)' _chemical_formula_sum 'As3 Ba1.47 Cd2 Sr0.53' _chemical_formula_weight 698.09 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source As As 0.0499 2.0058 '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' Cd Cd -0.8075 1.2024 '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' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M C2/m _symmetry_space_group_name_Hall '-C 2y' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z' '-x, -y, -z' 'x, -y, z' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z' _cell_length_a 17.011(5) _cell_length_b 4.5367(14) _cell_length_c 12.651(4) _cell_angle_alpha 90.00 _cell_angle_beta 126.788(3) _cell_angle_gamma 90.00 _cell_volume 781.9(4) _cell_formula_units_Z 4 _cell_measurement_temperature 170(2) _cell_measurement_reflns_used 1086 _cell_measurement_theta_min 2.01 _cell_measurement_theta_max 28.26 _exptl_crystal_description needle _exptl_crystal_colour black _exptl_crystal_size_max 0.05 _exptl_crystal_size_mid 0.04 _exptl_crystal_size_min 0.03 _exptl_crystal_density_meas . _exptl_crystal_density_diffrn 5.930 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1190 _exptl_absorpt_coefficient_mu 28.741 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.3579 _exptl_absorpt_correction_T_max 0.4793 _exptl_absorpt_process_details ; SADABS (Sheldrick, 2003) ; _exptl_special_details ; Data collection is performed with four batch runs at \f = 0.00 \% (450 frames), at \f = 90.00 \% (450 frames), at \f = 180.00 \% (450 frames), and at \f = 270.00 (450 frames). Frame width = 0.40 \& in \w. Data are merged and treated with multi-scan absorption corrections. ; _diffrn_ambient_temperature 170(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 5269 _diffrn_reflns_av_R_equivalents 0.0343 _diffrn_reflns_av_sigmaI/netI 0.0269 _diffrn_reflns_limit_h_min -22 _diffrn_reflns_limit_h_max 22 _diffrn_reflns_limit_k_min -6 _diffrn_reflns_limit_k_max 6 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_theta_min 2.01 _diffrn_reflns_theta_max 28.26 _reflns_number_total 1086 _reflns_number_gt 964 _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^)+(0.0199P)^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 1086 _refine_ls_number_parameters 45 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0268 _refine_ls_R_factor_gt 0.0217 _refine_ls_wR_factor_ref 0.0455 _refine_ls_wR_factor_gt 0.0439 _refine_ls_goodness_of_fit_ref 1.043 _refine_ls_restrained_S_all 1.043 _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 0.26919(3) 0.0000 0.66853(4) 0.01008(16) Uani 0.561(5) 2 d SP . . Sr1 Sr 0.26919(3) 0.0000 0.66853(4) 0.01008(16) Uani 0.439(5) 2 d SP . . Cd1 Cd 0.04235(3) 0.0000 0.31656(5) 0.01191(13) Uani 1 2 d S . . Cd2 Cd 0.40982(4) 0.0000 0.34802(5) 0.01255(13) Uani 1 2 d S . . Ba2 Ba 0.39265(3) 0.0000 0.04814(4) 0.01070(13) Uani 0.913(5) 2 d SP . . Sr2 Sr 0.39265(3) 0.0000 0.04814(4) 0.01070(13) Uani 0.087(5) 2 d SP . . As1 As 0.07399(5) 0.0000 0.11884(7) 0.01118(16) Uani 1 2 d S . . As2 As 0.15362(5) 0.0000 0.80068(7) 0.01071(16) Uani 1 2 d S . . As3 As 0.38053(5) 0.0000 0.53632(7) 0.01058(15) Uani 1 2 d S . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ba1 0.0111(3) 0.0099(3) 0.0105(3) 0.000 0.0072(2) 0.000 Sr1 0.0111(3) 0.0099(3) 0.0105(3) 0.000 0.0072(2) 0.000 Cd1 0.0127(3) 0.0100(2) 0.0120(3) 0.000 0.0068(2) 0.000 Cd2 0.0171(3) 0.0105(2) 0.0133(3) 0.000 0.0109(2) 0.000 Ba2 0.0134(2) 0.0092(2) 0.0114(2) 0.000 0.00843(19) 0.000 Sr2 0.0134(2) 0.0092(2) 0.0114(2) 0.000 0.00843(19) 0.000 As1 0.0131(3) 0.0111(3) 0.0108(3) 0.000 0.0080(3) 0.000 As2 0.0128(3) 0.0094(3) 0.0114(3) 0.000 0.0080(3) 0.000 As3 0.0137(3) 0.0089(3) 0.0110(3) 0.000 0.0084(3) 0.000 _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ba1 As3 3.1906(11) . ? Ba1 As3 3.2316(8) 7_546 ? Ba1 As3 3.2316(8) 7_556 ? Ba1 As2 3.2553(11) . ? Ba1 As1 3.3021(9) 7_556 ? Ba1 As1 3.3021(9) 7_546 ? Ba1 Cd2 3.7010(10) 7_546 ? Ba1 Cd2 3.7010(10) 7_556 ? Ba1 Cd1 3.7602(11) . ? Ba1 Cd1 3.8386(10) 7_556 ? Ba1 Cd1 3.8386(10) 7_546 ? Ba1 Sr2 3.9236(15) 1_556 ? Cd1 As2 2.7187(12) 5_556 ? Cd1 As3 2.7214(8) 7_556 ? Cd1 As3 2.7214(8) 7_546 ? Cd1 As1 2.8564(11) . ? Cd1 Cd2 3.3856(9) 3_445 ? Cd1 Cd2 3.3856(9) 3_455 ? Cd1 Sr2 3.5783(9) 3_445 ? Cd1 Ba2 3.5783(9) 3_445 ? Cd1 Sr2 3.5783(9) 3_455 ? Cd1 Ba2 3.5783(9) 3_455 ? Cd2 As3 2.7101(11) . ? Cd2 As2 2.7236(8) 7_546 ? Cd2 As2 2.7236(8) 7_556 ? Cd2 As3 2.9344(13) 5_656 ? Cd2 Cd2 3.1733(13) 5_656 ? Cd2 Cd1 3.3856(9) 3 ? Cd2 Cd1 3.3856(9) 3_545 ? Cd2 Ba2 3.6266(13) . ? Cd2 Ba1 3.7011(10) 7_546 ? Cd2 Sr1 3.7011(10) 7_546 ? Cd2 Ba1 3.7011(10) 7_556 ? Ba2 As2 3.3299(12) 1_554 ? Ba2 As2 3.3505(9) 7_556 ? Ba2 As2 3.3505(9) 7_546 ? Ba2 As1 3.3714(9) 7_545 ? Ba2 As1 3.3714(9) 7 ? Ba2 As1 3.4867(10) 3 ? Ba2 As1 3.4867(10) 3_545 ? Ba2 Cd1 3.5784(9) 3 ? Ba2 Cd1 3.5784(9) 3_545 ? Ba2 Ba1 3.9236(15) 1_554 ? Ba2 Sr1 3.9236(15) 1_554 ? As1 As1 2.5124(15) 5 ? As1 Sr1 3.3020(9) 7_556 ? As1 Ba1 3.3020(9) 7_556 ? As1 Ba1 3.3020(9) 7_546 ? As1 Sr1 3.3020(9) 7_546 ? As1 Sr2 3.3714(9) 7_545 ? As1 Ba2 3.3714(9) 7_545 ? As1 Sr2 3.3714(9) 7 ? As1 Ba2 3.3714(9) 7 ? As1 Ba2 3.4866(10) 3_445 ? As1 Sr2 3.4866(10) 3_445 ? As2 Cd1 2.7187(12) 5_556 ? As2 Cd2 2.7236(8) 7_546 ? As2 Cd2 2.7236(8) 7_556 ? As2 Sr2 3.3300(12) 1_556 ? As2 Ba2 3.3300(12) 1_556 ? As2 Sr2 3.3505(9) 7_556 ? As2 Ba2 3.3505(9) 7_556 ? As2 Ba2 3.3505(9) 7_546 ? As2 Sr2 3.3505(9) 7_546 ? As3 Cd1 2.7214(8) 7_556 ? As3 Cd1 2.7214(8) 7_546 ? As3 Cd2 2.9344(13) 5_656 ? As3 Ba1 3.2316(8) 7_546 ? As3 Sr1 3.2316(8) 7_546 ? As3 Sr1 3.2316(8) 7_556 ? As3 Ba1 3.2316(8) 7_556 ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag As3 Ba1 As3 90.56(3) . 7_546 ? As3 Ba1 As3 90.56(3) . 7_556 ? As3 Ba1 As3 89.16(3) 7_546 7_556 ? As3 Ba1 As2 179.46(2) . . ? As3 Ba1 As2 89.06(3) 7_546 . ? As3 Ba1 As2 89.06(3) 7_556 . ? As3 Ba1 As1 89.05(3) . 7_556 ? As3 Ba1 As1 178.748(18) 7_546 7_556 ? As3 Ba1 As1 92.03(2) 7_556 7_556 ? As2 Ba1 As1 91.34(3) . 7_556 ? As3 Ba1 As1 89.05(3) . 7_546 ? As3 Ba1 As1 92.03(2) 7_546 7_546 ? As3 Ba1 As1 178.748(18) 7_556 7_546 ? As2 Ba1 As1 91.34(3) . 7_546 ? As1 Ba1 As1 86.78(3) 7_556 7_546 ? As3 Ba1 Cd2 134.182(17) . 7_546 ? As3 Ba1 Cd2 45.40(2) 7_546 7_546 ? As3 Ba1 Cd2 99.11(3) 7_556 7_546 ? As2 Ba1 Cd2 45.541(15) . 7_546 ? As1 Ba1 Cd2 134.68(2) 7_556 7_546 ? As1 Ba1 Cd2 82.01(3) 7_546 7_546 ? As3 Ba1 Cd2 134.182(17) . 7_556 ? As3 Ba1 Cd2 99.11(3) 7_546 7_556 ? As3 Ba1 Cd2 45.40(2) 7_556 7_556 ? As2 Ba1 Cd2 45.541(16) . 7_556 ? As1 Ba1 Cd2 82.01(3) 7_556 7_556 ? As1 Ba1 Cd2 134.68(2) 7_546 7_556 ? Cd2 Ba1 Cd2 75.60(3) 7_546 7_556 ? As3 Ba1 Cd1 83.66(4) . . ? As3 Ba1 Cd1 45.029(15) 7_546 . ? As3 Ba1 Cd1 45.029(15) 7_556 . ? As2 Ba1 Cd1 95.80(4) . . ? As1 Ba1 Cd1 136.074(15) 7_556 . ? As1 Ba1 Cd1 136.074(15) 7_546 . ? Cd2 Ba1 Cd1 72.96(2) 7_546 . ? Cd2 Ba1 Cd1 72.96(2) 7_556 . ? As3 Ba1 Cd1 44.374(16) . 7_556 ? As3 Ba1 Cd1 133.48(2) 7_546 7_556 ? As3 Ba1 Cd1 81.87(3) 7_556 7_556 ? As2 Ba1 Cd1 135.911(17) . 7_556 ? As1 Ba1 Cd1 46.41(2) 7_556 7_556 ? As1 Ba1 Cd1 97.03(3) 7_546 7_556 ? Cd2 Ba1 Cd1 178.375(11) 7_546 7_556 ? Cd2 Ba1 Cd1 105.98(3) 7_556 7_556 ? Cd1 Ba1 Cd1 107.02(2) . 7_556 ? As3 Ba1 Cd1 44.374(16) . 7_546 ? As3 Ba1 Cd1 81.87(3) 7_546 7_546 ? As3 Ba1 Cd1 133.48(2) 7_556 7_546 ? As2 Ba1 Cd1 135.911(17) . 7_546 ? As1 Ba1 Cd1 97.03(3) 7_556 7_546 ? As1 Ba1 Cd1 46.41(2) 7_546 7_546 ? Cd2 Ba1 Cd1 105.98(3) 7_546 7_546 ? Cd2 Ba1 Cd1 178.375(11) 7_556 7_546 ? Cd1 Ba1 Cd1 107.02(2) . 7_546 ? Cd1 Ba1 Cd1 72.45(3) 7_556 7_546 ? As3 Ba1 Sr2 126.23(3) . 1_556 ? As3 Ba1 Sr2 124.663(17) 7_546 1_556 ? As3 Ba1 Sr2 124.663(17) 7_556 1_556 ? As2 Ba1 Sr2 54.31(2) . 1_556 ? As1 Ba1 Sr2 54.812(16) 7_556 1_556 ? As1 Ba1 Sr2 54.812(16) 7_546 1_556 ? Cd2 Ba1 Sr2 83.597(15) 7_546 1_556 ? Cd2 Ba1 Sr2 83.597(15) 7_556 1_556 ? Cd1 Ba1 Sr2 150.114(19) . 1_556 ? Cd1 Ba1 Sr2 96.933(15) 7_556 1_556 ? Cd1 Ba1 Sr2 96.933(15) 7_546 1_556 ? As2 Cd1 As3 107.73(2) 5_556 7_556 ? As2 Cd1 As3 107.73(2) 5_556 7_546 ? As3 Cd1 As3 112.92(4) 7_556 7_546 ? As2 Cd1 As1 109.56(3) 5_556 . ? As3 Cd1 As1 109.42(2) 7_556 . ? As3 Cd1 As1 109.42(2) 7_546 . ? As2 Cd1 Cd2 51.595(19) 5_556 3_445 ? As3 Cd1 Cd2 124.07(3) 7_556 3_445 ? As3 Cd1 Cd2 56.18(2) 7_546 3_445 ? As1 Cd1 Cd2 126.225(18) . 3_445 ? As2 Cd1 Cd2 51.595(19) 5_556 3_455 ? As3 Cd1 Cd2 56.18(3) 7_556 3_455 ? As3 Cd1 Cd2 124.07(3) 7_546 3_455 ? As1 Cd1 Cd2 126.225(18) . 3_455 ? Cd2 Cd1 Cd2 84.13(3) 3_445 3_455 ? As2 Cd1 Sr2 62.548(16) 5_556 3_445 ? As3 Cd1 Sr2 162.753(19) 7_556 3_445 ? As3 Cd1 Sr2 84.16(3) 7_546 3_445 ? As1 Cd1 Sr2 64.48(3) . 3_445 ? Cd2 Cd1 Sr2 62.70(2) 3_445 3_445 ? Cd2 Cd1 Sr2 113.00(3) 3_455 3_445 ? As2 Cd1 Ba2 62.548(16) 5_556 3_445 ? As3 Cd1 Ba2 162.753(19) 7_556 3_445 ? As3 Cd1 Ba2 84.16(3) 7_546 3_445 ? As1 Cd1 Ba2 64.48(3) . 3_445 ? Cd2 Cd1 Ba2 62.70(2) 3_445 3_445 ? Cd2 Cd1 Ba2 113.00(3) 3_455 3_445 ? Sr2 Cd1 Ba2 0.000(14) 3_445 3_445 ? As2 Cd1 Sr2 62.548(16) 5_556 3_455 ? As3 Cd1 Sr2 84.16(3) 7_556 3_455 ? As3 Cd1 Sr2 162.753(19) 7_546 3_455 ? As1 Cd1 Sr2 64.48(3) . 3_455 ? Cd2 Cd1 Sr2 113.00(3) 3_445 3_455 ? Cd2 Cd1 Sr2 62.70(2) 3_455 3_455 ? Sr2 Cd1 Sr2 78.68(3) 3_445 3_455 ? Ba2 Cd1 Sr2 78.68(3) 3_445 3_455 ? As2 Cd1 Ba2 62.548(16) 5_556 3_455 ? As3 Cd1 Ba2 84.16(3) 7_556 3_455 ? As3 Cd1 Ba2 162.753(19) 7_546 3_455 ? As1 Cd1 Ba2 64.48(3) . 3_455 ? Cd2 Cd1 Ba2 113.00(3) 3_445 3_455 ? Cd2 Cd1 Ba2 62.70(2) 3_455 3_455 ? Sr2 Cd1 Ba2 78.68(3) 3_445 3_455 ? Ba2 Cd1 Ba2 78.68(3) 3_445 3_455 ? Sr2 Cd1 Ba2 0.00(3) 3_455 3_455 ? As2 Cd1 Ba1 134.39(3) 5_556 . ? As3 Cd1 Ba1 57.150(19) 7_556 . ? As3 Cd1 Ba1 57.150(18) 7_546 . ? As1 Cd1 Ba1 116.05(4) . . ? Cd2 Cd1 Ba1 98.29(3) 3_445 . ? Cd2 Cd1 Ba1 98.29(3) 3_455 . ? Sr2 Cd1 Ba1 140.018(13) 3_445 . ? Ba2 Cd1 Ba1 140.018(13) 3_445 . ? Sr2 Cd1 Ba1 140.018(13) 3_455 . ? Ba2 Cd1 Ba1 140.018(13) 3_455 . ? As3 Cd2 As2 113.69(2) . 7_546 ? As3 Cd2 As2 113.69(2) . 7_556 ? As2 Cd2 As2 112.79(4) 7_546 7_556 ? As3 Cd2 As3 111.72(3) . 5_656 ? As2 Cd2 As3 101.82(2) 7_546 5_656 ? As2 Cd2 As3 101.82(2) 7_556 5_656 ? As3 Cd2 Cd2 59.21(3) . 5_656 ? As2 Cd2 Cd2 122.19(2) 7_546 5_656 ? As2 Cd2 Cd2 122.18(2) 7_556 5_656 ? As3 Cd2 Cd2 52.50(2) 5_656 5_656 ? As3 Cd2 Cd1 126.105(18) . 3 ? As2 Cd2 Cd1 119.54(3) 7_546 3 ? As2 Cd2 Cd1 51.47(2) 7_556 3 ? As3 Cd2 Cd1 50.395(18) 5_656 3 ? Cd2 Cd2 Cd1 85.05(3) 5_656 3 ? As3 Cd2 Cd1 126.105(18) . 3_545 ? As2 Cd2 Cd1 51.47(2) 7_546 3_545 ? As2 Cd2 Cd1 119.54(3) 7_556 3_545 ? As3 Cd2 Cd1 50.395(18) 5_656 3_545 ? Cd2 Cd2 Cd1 85.05(3) 5_656 3_545 ? Cd1 Cd2 Cd1 84.14(3) 3 3_545 ? As3 Cd2 Ba2 167.84(3) . . ? As2 Cd2 Ba2 61.77(2) 7_546 . ? As2 Cd2 Ba2 61.77(2) 7_556 . ? As3 Cd2 Ba2 80.45(2) 5_656 . ? Cd2 Cd2 Ba2 132.95(3) 5_656 . ? Cd1 Cd2 Ba2 61.255(13) 3 . ? Cd1 Cd2 Ba2 61.255(13) 3_545 . ? As3 Cd2 Ba1 58.105(16) . 7_546 ? As2 Cd2 Ba1 58.55(2) 7_546 7_546 ? As2 Cd2 Ba1 119.94(3) 7_556 7_546 ? As3 Cd2 Ba1 137.846(17) 5_656 7_546 ? Cd2 Cd2 Ba1 103.55(3) 5_656 7_546 ? Cd1 Cd2 Ba1 170.845(19) 3 7_546 ? Cd1 Cd2 Ba1 99.55(3) 3_545 7_546 ? Ba2 Cd2 Ba1 113.124(14) . 7_546 ? As3 Cd2 Sr1 58.105(16) . 7_546 ? As2 Cd2 Sr1 58.55(2) 7_546 7_546 ? As2 Cd2 Sr1 119.94(3) 7_556 7_546 ? As3 Cd2 Sr1 137.846(17) 5_656 7_546 ? Cd2 Cd2 Sr1 103.55(3) 5_656 7_546 ? Cd1 Cd2 Sr1 170.845(19) 3 7_546 ? Cd1 Cd2 Sr1 99.55(3) 3_545 7_546 ? Ba2 Cd2 Sr1 113.124(14) . 7_546 ? Ba1 Cd2 Sr1 0.000(16) 7_546 7_546 ? As3 Cd2 Ba1 58.105(17) . 7_556 ? As2 Cd2 Ba1 119.94(3) 7_546 7_556 ? As2 Cd2 Ba1 58.55(2) 7_556 7_556 ? As3 Cd2 Ba1 137.846(17) 5_656 7_556 ? Cd2 Cd2 Ba1 103.55(3) 5_656 7_556 ? Cd1 Cd2 Ba1 99.55(3) 3 7_556 ? Cd1 Cd2 Ba1 170.845(19) 3_545 7_556 ? Ba2 Cd2 Ba1 113.124(14) . 7_556 ? Ba1 Cd2 Ba1 75.60(3) 7_546 7_556 ? Sr1 Cd2 Ba1 75.60(3) 7_546 7_556 ? As2 Ba2 As2 87.97(3) 1_554 7_556 ? As2 Ba2 As2 87.97(3) 1_554 7_546 ? As2 Ba2 As2 85.22(3) 7_556 7_546 ? As2 Ba2 As1 88.85(3) 1_554 7_545 ? As2 Ba2 As1 176.80(2) 7_556 7_545 ? As2 Ba2 As1 95.02(3) 7_546 7_545 ? As2 Ba2 As1 88.85(3) 1_554 7 ? As2 Ba2 As1 95.02(3) 7_556 7 ? As2 Ba2 As1 176.80(2) 7_546 7 ? As1 Ba2 As1 84.57(3) 7_545 7 ? As2 Ba2 As1 129.48(2) 1_554 3 ? As2 Ba2 As1 83.53(2) 7_556 3 ? As2 Ba2 As1 140.19(2) 7_546 3 ? As1 Ba2 As1 98.24(2) 7_545 3 ? As1 Ba2 As1 42.94(2) 7 3 ? As2 Ba2 As1 129.48(2) 1_554 3_545 ? As2 Ba2 As1 140.19(2) 7_556 3_545 ? As2 Ba2 As1 83.53(2) 7_546 3_545 ? As1 Ba2 As1 42.94(2) 7_545 3_545 ? As1 Ba2 As1 98.24(2) 7 3_545 ? As1 Ba2 As1 81.17(3) 3 3_545 ? As2 Ba2 Cd1 131.802(14) 1_554 3 ? As2 Ba2 Cd1 46.06(2) 7_556 3 ? As2 Ba2 Cd1 99.46(3) 7_546 3 ? As1 Ba2 Cd1 136.88(3) 7_545 3 ? As1 Ba2 Cd1 82.93(3) 7 3 ? As1 Ba2 Cd1 47.673(18) 3 3 ? As1 Ba2 Cd1 98.71(2) 3_545 3 ? As2 Ba2 Cd1 131.802(15) 1_554 3_545 ? As2 Ba2 Cd1 99.46(3) 7_556 3_545 ? As2 Ba2 Cd1 46.06(2) 7_546 3_545 ? As1 Ba2 Cd1 82.93(3) 7_545 3_545 ? As1 Ba2 Cd1 136.88(3) 7 3_545 ? As1 Ba2 Cd1 98.71(2) 3 3_545 ? As1 Ba2 Cd1 47.673(18) 3_545 3_545 ? Cd1 Ba2 Cd1 78.68(3) 3 3_545 ? As2 Ba2 Cd2 105.75(3) 1_554 . ? As2 Ba2 Cd2 45.741(15) 7_556 . ? As2 Ba2 Cd2 45.741(15) 7_546 . ? As1 Ba2 Cd2 135.824(15) 7_545 . ? As1 Ba2 Cd2 135.824(15) 7 . ? As1 Ba2 Cd2 103.122(17) 3 . ? As1 Ba2 Cd2 103.123(17) 3_545 . ? Cd1 Ba2 Cd2 56.05(2) 3 . ? Cd1 Ba2 Cd2 56.050(19) 3_545 . ? As2 Ba2 Ba1 52.560(18) 1_554 1_554 ? As2 Ba2 Ba1 124.21(2) 7_556 1_554 ? As2 Ba2 Ba1 124.21(2) 7_546 1_554 ? As1 Ba2 Ba1 53.175(18) 7_545 1_554 ? As1 Ba2 Ba1 53.175(19) 7 1_554 ? As1 Ba2 Ba1 93.259(16) 3 1_554 ? As1 Ba2 Ba1 93.259(16) 3_545 1_554 ? Cd1 Ba2 Ba1 135.779(15) 3 1_554 ? Cd1 Ba2 Ba1 135.779(15) 3_545 1_554 ? Cd2 Ba2 Ba1 158.313(19) . 1_554 ? As2 Ba2 Sr1 52.560(18) 1_554 1_554 ? As2 Ba2 Sr1 124.21(2) 7_556 1_554 ? As2 Ba2 Sr1 124.21(2) 7_546 1_554 ? As1 Ba2 Sr1 53.175(18) 7_545 1_554 ? As1 Ba2 Sr1 53.175(19) 7 1_554 ? As1 Ba2 Sr1 93.259(16) 3 1_554 ? As1 Ba2 Sr1 93.259(16) 3_545 1_554 ? Cd1 Ba2 Sr1 135.779(15) 3 1_554 ? Cd1 Ba2 Sr1 135.779(15) 3_545 1_554 ? Cd2 Ba2 Sr1 158.313(19) . 1_554 ? Ba1 Ba2 Sr1 0.000(7) 1_554 1_554 ? As1 As1 Cd1 117.96(5) 5 . ? As1 As1 Sr1 135.774(16) 5 7_556 ? Cd1 As1 Sr1 76.74(3) . 7_556 ? As1 As1 Ba1 135.774(16) 5 7_556 ? Cd1 As1 Ba1 76.74(3) . 7_556 ? Sr1 As1 Ba1 0.000(19) 7_556 7_556 ? As1 As1 Ba1 135.774(16) 5 7_546 ? Cd1 As1 Ba1 76.74(3) . 7_546 ? Sr1 As1 Ba1 86.78(3) 7_556 7_546 ? Ba1 As1 Ba1 86.78(3) 7_556 7_546 ? As1 As1 Sr1 135.774(16) 5 7_546 ? Cd1 As1 Sr1 76.74(3) . 7_546 ? Sr1 As1 Sr1 86.78(3) 7_556 7_546 ? Ba1 As1 Sr1 86.78(3) 7_556 7_546 ? Ba1 As1 Sr1 0.0 7_546 7_546 ? As1 As1 Sr2 70.98(3) 5 7_545 ? Cd1 As1 Sr2 137.682(15) . 7_545 ? Sr1 As1 Sr2 128.00(3) 7_556 7_545 ? Ba1 As1 Sr2 128.00(3) 7_556 7_545 ? Ba1 As1 Sr2 72.01(3) 7_546 7_545 ? Sr1 As1 Sr2 72.01(3) 7_546 7_545 ? As1 As1 Ba2 70.98(3) 5 7_545 ? Cd1 As1 Ba2 137.682(15) . 7_545 ? Sr1 As1 Ba2 128.00(3) 7_556 7_545 ? Ba1 As1 Ba2 128.00(3) 7_556 7_545 ? Ba1 As1 Ba2 72.01(3) 7_546 7_545 ? Sr1 As1 Ba2 72.01(3) 7_546 7_545 ? Sr2 As1 Ba2 0.000(12) 7_545 7_545 ? As1 As1 Sr2 70.98(3) 5 7 ? Cd1 As1 Sr2 137.682(15) . 7 ? Sr1 As1 Sr2 72.01(3) 7_556 7 ? Ba1 As1 Sr2 72.01(3) 7_556 7 ? Ba1 As1 Sr2 128.00(3) 7_546 7 ? Sr1 As1 Sr2 128.00(3) 7_546 7 ? Sr2 As1 Sr2 84.57(3) 7_545 7 ? Ba2 As1 Sr2 84.57(3) 7_545 7 ? As1 As1 Ba2 70.98(3) 5 7 ? Cd1 As1 Ba2 137.682(15) . 7 ? Sr1 As1 Ba2 72.01(3) 7_556 7 ? Ba1 As1 Ba2 72.01(3) 7_556 7 ? Ba1 As1 Ba2 128.00(3) 7_546 7 ? Sr1 As1 Ba2 128.00(3) 7_546 7 ? Sr2 As1 Ba2 84.57(3) 7_545 7 ? Ba2 As1 Ba2 84.57(3) 7_545 7 ? Sr2 As1 Ba2 0.000(12) 7 7 ? As1 As1 Ba2 66.08(3) 5 3_445 ? Cd1 As1 Ba2 67.847(19) . 3_445 ? Sr1 As1 Ba2 144.59(3) 7_556 3_445 ? Ba1 As1 Ba2 144.59(3) 7_556 3_445 ? Ba1 As1 Ba2 85.48(2) 7_546 3_445 ? Sr1 As1 Ba2 85.48(2) 7_546 3_445 ? Sr2 As1 Ba2 81.76(2) 7_545 3_445 ? Ba2 As1 Ba2 81.76(2) 7_545 3_445 ? Sr2 As1 Ba2 137.06(2) 7 3_445 ? Ba2 As1 Ba2 137.06(2) 7 3_445 ? As1 As1 Sr2 66.08(3) 5 3_445 ? Cd1 As1 Sr2 67.847(19) . 3_445 ? Sr1 As1 Sr2 144.59(3) 7_556 3_445 ? Ba1 As1 Sr2 144.59(3) 7_556 3_445 ? Ba1 As1 Sr2 85.48(2) 7_546 3_445 ? Sr1 As1 Sr2 85.48(2) 7_546 3_445 ? Sr2 As1 Sr2 81.76(2) 7_545 3_445 ? Ba2 As1 Sr2 81.76(2) 7_545 3_445 ? Sr2 As1 Sr2 137.06(2) 7 3_445 ? Ba2 As1 Sr2 137.06(2) 7 3_445 ? Ba2 As1 Sr2 0.00(2) 3_445 3_445 ? Cd1 As2 Cd2 76.94(2) 5_556 7_546 ? Cd1 As2 Cd2 76.94(2) 5_556 7_556 ? Cd2 As2 Cd2 112.79(4) 7_546 7_556 ? Cd1 As2 Ba1 129.81(3) 5_556 . ? Cd2 As2 Ba1 75.91(2) 7_546 . ? Cd2 As2 Ba1 75.91(2) 7_556 . ? Cd1 As2 Sr2 157.07(3) 5_556 1_556 ? Cd2 As2 Sr2 113.89(2) 7_546 1_556 ? Cd2 As2 Sr2 113.89(2) 7_556 1_556 ? Ba1 As2 Sr2 73.13(3) . 1_556 ? Cd1 As2 Ba2 157.07(3) 5_556 1_556 ? Cd2 As2 Ba2 113.89(2) 7_546 1_556 ? Cd2 As2 Ba2 113.89(2) 7_556 1_556 ? Ba1 As2 Ba2 73.13(3) . 1_556 ? Sr2 As2 Ba2 0.000(17) 1_556 1_556 ? Cd1 As2 Sr2 71.40(2) 5_556 7_556 ? Cd2 As2 Sr2 145.78(3) 7_546 7_556 ? Cd2 As2 Sr2 72.49(3) 7_556 7_556 ? Ba1 As2 Sr2 135.540(15) . 7_556 ? Sr2 As2 Sr2 92.03(3) 1_556 7_556 ? Ba2 As2 Sr2 92.03(3) 1_556 7_556 ? Cd1 As2 Ba2 71.40(2) 5_556 7_556 ? Cd2 As2 Ba2 145.78(3) 7_546 7_556 ? Cd2 As2 Ba2 72.49(3) 7_556 7_556 ? Ba1 As2 Ba2 135.540(15) . 7_556 ? Sr2 As2 Ba2 92.03(3) 1_556 7_556 ? Ba2 As2 Ba2 92.03(3) 1_556 7_556 ? Sr2 As2 Ba2 0.000(14) 7_556 7_556 ? Cd1 As2 Ba2 71.40(2) 5_556 7_546 ? Cd2 As2 Ba2 72.49(3) 7_546 7_546 ? Cd2 As2 Ba2 145.78(3) 7_556 7_546 ? Ba1 As2 Ba2 135.540(15) . 7_546 ? Sr2 As2 Ba2 92.03(3) 1_556 7_546 ? Ba2 As2 Ba2 92.03(3) 1_556 7_546 ? Sr2 As2 Ba2 85.22(3) 7_556 7_546 ? Ba2 As2 Ba2 85.22(3) 7_556 7_546 ? Cd1 As2 Sr2 71.40(2) 5_556 7_546 ? Cd2 As2 Sr2 72.49(3) 7_546 7_546 ? Cd2 As2 Sr2 145.78(3) 7_556 7_546 ? Ba1 As2 Sr2 135.540(15) . 7_546 ? Sr2 As2 Sr2 92.03(3) 1_556 7_546 ? Ba2 As2 Sr2 92.03(3) 1_556 7_546 ? Sr2 As2 Sr2 85.22(3) 7_556 7_546 ? Ba2 As2 Sr2 85.22(3) 7_556 7_546 ? Ba2 As2 Sr2 0.00(2) 7_546 7_546 ? Cd2 As3 Cd1 109.52(3) . 7_556 ? Cd2 As3 Cd1 109.52(3) . 7_546 ? Cd1 As3 Cd1 112.92(4) 7_556 7_546 ? Cd2 As3 Cd2 68.28(3) . 5_656 ? Cd1 As3 Cd2 73.432(19) 7_556 5_656 ? Cd1 As3 Cd2 73.432(19) 7_546 5_656 ? Cd2 As3 Ba1 160.08(3) . . ? Cd1 As3 Ba1 80.55(2) 7_556 . ? Cd1 As3 Ba1 80.55(2) 7_546 . ? Cd2 As3 Ba1 131.64(3) 5_656 . ? Cd2 As3 Ba1 76.50(3) . 7_546 ? Cd1 As3 Ba1 163.57(3) 7_556 7_546 ? Cd1 As3 Ba1 77.82(2) 7_546 7_546 ? Cd2 As3 Ba1 122.60(2) 5_656 7_546 ? Ba1 As3 Ba1 89.44(3) . 7_546 ? Cd2 As3 Sr1 76.50(3) . 7_546 ? Cd1 As3 Sr1 163.57(3) 7_556 7_546 ? Cd1 As3 Sr1 77.82(2) 7_546 7_546 ? Cd2 As3 Sr1 122.60(2) 5_656 7_546 ? Ba1 As3 Sr1 89.44(3) . 7_546 ? Ba1 As3 Sr1 0.00(3) 7_546 7_546 ? Cd2 As3 Sr1 76.50(3) . 7_556 ? Cd1 As3 Sr1 77.82(2) 7_556 7_556 ? Cd1 As3 Sr1 163.57(3) 7_546 7_556 ? Cd2 As3 Sr1 122.60(2) 5_656 7_556 ? Ba1 As3 Sr1 89.44(3) . 7_556 ? Ba1 As3 Sr1 89.16(3) 7_546 7_556 ? Sr1 As3 Sr1 89.16(3) 7_546 7_556 ? Cd2 As3 Ba1 76.50(3) . 7_556 ? Cd1 As3 Ba1 77.82(2) 7_556 7_556 ? Cd1 As3 Ba1 163.57(3) 7_546 7_556 ? Cd2 As3 Ba1 122.60(2) 5_656 7_556 ? Ba1 As3 Ba1 89.44(3) . 7_556 ? Ba1 As3 Ba1 89.16(3) 7_546 7_556 ? Sr1 As3 Ba1 89.16(3) 7_546 7_556 ? Sr1 As3 Ba1 0.00(3) 7_556 7_556 ? _diffrn_measured_fraction_theta_max 0.997 _diffrn_reflns_theta_full 28.26 _diffrn_measured_fraction_theta_full 0.997 _refine_diff_density_max 1.133 _refine_diff_density_min -1.499 _refine_diff_density_rms 0.283 #### data_Ba2Cd2Sb0.28(1)As2.72 _database_code_depnum_ccdc_archive 'CCDC 741037' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'As2.72 Cd2 Sb0.28, 2(Ba)' _chemical_formula_sum 'As2.72 Ba2 Cd2 Sb0.28' _chemical_formula_weight 737.59 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cd Cd -0.8075 1.2024 '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' Ba Ba -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M C2/m _symmetry_space_group_name_Hall '-C 2y' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z' '-x, -y, -z' 'x, -y, z' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z' _cell_length_a 17.255(3) _cell_length_b 4.5691(8) _cell_length_c 12.785(2) _cell_angle_alpha 90.00 _cell_angle_beta 126.567(2) _cell_angle_gamma 90.00 _cell_volume 809.6(2) _cell_formula_units_Z 4 _cell_measurement_temperature 170(2) _cell_measurement_reflns_used 1120 _cell_measurement_theta_min 1.98 _cell_measurement_theta_max 28.29 _exptl_crystal_description needle _exptl_crystal_colour black _exptl_crystal_size_max 0.05 _exptl_crystal_size_mid 0.04 _exptl_crystal_size_min 0.02 _exptl_crystal_density_meas . _exptl_crystal_density_diffrn 6.052 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1249 _exptl_absorpt_coefficient_mu 26.614 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.3496 _exptl_absorpt_correction_T_max 0.5796 _exptl_absorpt_process_details ; SADABS (Sheldrick, 2003) ; _exptl_special_details ; Data collection is performed with four batch runs at \f = 0.00 \% (450 frames), at \f = 90.00 \% (450 frames), at \f = 180.00 \% (450 frames), and at \f = 270.00 (450 frames). Frame width = 0.40 \& in \w. Data are merged and treated with multi-scan absorption corrections. ; _diffrn_ambient_temperature 170(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 4497 _diffrn_reflns_av_R_equivalents 0.0330 _diffrn_reflns_av_sigmaI/netI 0.0292 _diffrn_reflns_limit_h_min -22 _diffrn_reflns_limit_h_max 22 _diffrn_reflns_limit_k_min -6 _diffrn_reflns_limit_k_max 6 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_theta_min 1.98 _diffrn_reflns_theta_max 28.29 _reflns_number_total 1120 _reflns_number_gt 999 _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^)+(0.0155P)^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 1120 _refine_ls_number_parameters 46 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0276 _refine_ls_R_factor_gt 0.0226 _refine_ls_wR_factor_ref 0.0434 _refine_ls_wR_factor_gt 0.0419 _refine_ls_goodness_of_fit_ref 1.049 _refine_ls_restrained_S_all 1.049 _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 0.26767(3) 0.0000 0.16622(4) 0.01117(11) Uani 1 2 d S . . Ba2 Ba 0.39178(3) 0.0000 0.54827(4) 0.01191(12) Uani 1 2 d S . . Cd1 Cd 0.04071(4) 0.0000 0.81569(5) 0.01208(13) Uani 1 2 d S . . Cd2 Cd 0.58937(4) 0.0000 0.15138(5) 0.01242(13) Uani 1 2 d S . . As1 As 0.07387(5) 0.0000 0.61951(7) 0.0105(2) Uani 0.827(5) 2 d SP . . Sb1 Sb 0.07387(5) 0.0000 0.61951(7) 0.0105(2) Uani 0.173(5) 2 d SP . . As2 As 0.15255(5) 0.0000 0.29992(7) 0.0101(2) Uani 0.932(6) 2 d SP . . Sb2 Sb 0.15255(5) 0.0000 0.29992(7) 0.0101(2) Uani 0.068(6) 2 d SP . . As3 As 0.38472(5) 0.0000 0.03898(7) 0.0097(2) Uani 0.956(6) 2 d SP . . Sb3 Sb 0.38472(5) 0.0000 0.03898(7) 0.0097(2) Uani 0.044(6) 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 0.0111(2) 0.0121(2) 0.0109(2) 0.000 0.0069(2) 0.000 Ba2 0.0141(2) 0.0113(2) 0.0116(2) 0.000 0.0084(2) 0.000 Cd1 0.0108(3) 0.0109(3) 0.0123(3) 0.000 0.0057(2) 0.000 Cd2 0.0148(3) 0.0122(3) 0.0128(3) 0.000 0.0096(3) 0.000 As1 0.0107(4) 0.0106(4) 0.0105(4) 0.000 0.0064(3) 0.000 Sb1 0.0107(4) 0.0106(4) 0.0105(4) 0.000 0.0064(3) 0.000 As2 0.0104(4) 0.0103(4) 0.0104(4) 0.000 0.0066(3) 0.000 Sb2 0.0104(4) 0.0103(4) 0.0104(4) 0.000 0.0066(3) 0.000 As3 0.0102(4) 0.0092(4) 0.0103(4) 0.000 0.0064(3) 0.000 Sb3 0.0102(4) 0.0092(4) 0.0103(4) 0.000 0.0064(3) 0.000 _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ba1 As3 3.2619(9) . ? Ba1 Sb3 3.2858(7) 7_545 ? Ba1 As3 3.2858(7) 7_545 ? Ba1 Sb3 3.2858(7) 7 ? Ba1 As3 3.2858(7) 7 ? Ba1 As2 3.3036(9) . ? Ba1 Sb1 3.3578(7) 7_556 ? Ba1 As1 3.3578(7) 7_556 ? Ba1 Sb1 3.3578(7) 7_546 ? Ba1 As1 3.3578(7) 7_546 ? Ba2 Sb2 3.3675(7) 7_556 ? Ba2 As2 3.3675(7) 7_556 ? Ba2 Sb2 3.3675(7) 7_546 ? Ba2 As2 3.3675(7) 7_546 ? Ba2 As2 3.3918(10) . ? Ba2 Sb1 3.4186(7) 7_546 ? Ba2 As1 3.4186(7) 7_546 ? Ba2 Sb1 3.4186(7) 7_556 ? Ba2 As1 3.4186(7) 7_556 ? Ba2 Sb1 3.5372(8) 3 ? Ba2 As1 3.5372(8) 3 ? Cd1 Sb2 2.7262(10) 5_556 ? Cd1 As2 2.7262(10) 5_556 ? Cd1 Sb3 2.7347(6) 7_556 ? Cd1 As3 2.7347(6) 7_556 ? Cd1 Sb3 2.7347(6) 7_546 ? Cd1 As3 2.7347(6) 7_546 ? Cd1 As1 2.8859(10) . ? Cd1 Cd2 3.4001(7) 7_546 ? Cd1 Cd2 3.4001(7) 7_556 ? Cd1 Ba2 3.6116(7) 3_445 ? Cd1 Ba2 3.6116(7) 3_455 ? Cd2 Sb3 2.7237(10) 5_655 ? Cd2 As3 2.7237(10) 5_655 ? Cd2 Sb2 2.7473(6) 3 ? Cd2 As2 2.7473(6) 3 ? Cd2 Sb2 2.7472(6) 3_545 ? Cd2 As2 2.7472(6) 3_545 ? Cd2 As3 2.9136(11) . ? Cd2 Cd2 3.2047(12) 5_655 ? Cd2 Cd1 3.4001(7) 7_546 ? Cd2 Cd1 3.4001(7) 7_556 ? Cd2 Ba2 3.6556(10) 5_656 ? As1 Sb1 2.5603(15) 5_556 ? As1 As1 2.5603(15) 5_556 ? As1 Ba1 3.3578(7) 7_556 ? As1 Ba1 3.3578(7) 7_546 ? As1 Ba2 3.4186(7) 7_546 ? As1 Ba2 3.4186(7) 7_556 ? As1 Ba2 3.5372(8) 3_445 ? As1 Ba2 3.5372(8) 3_455 ? As2 Cd1 2.7262(10) 5_556 ? As2 Cd2 2.7472(6) 3_445 ? As2 Cd2 2.7472(6) 3_455 ? As2 Ba2 3.3675(7) 7_556 ? As2 Ba2 3.3675(7) 7_546 ? As3 Cd2 2.7238(10) 5_655 ? As3 Cd1 2.7346(6) 7_556 ? As3 Cd1 2.7346(6) 7_546 ? As3 Ba1 3.2858(7) 7_545 ? As3 Ba1 3.2858(7) 7 ? 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 As3 Ba1 Sb3 92.33(2) . 7_545 ? As3 Ba1 As3 92.33(2) . 7_545 ? Sb3 Ba1 As3 0.00(5) 7_545 7_545 ? As3 Ba1 Sb3 92.33(2) . 7 ? Sb3 Ba1 Sb3 88.10(2) 7_545 7 ? As3 Ba1 Sb3 88.10(2) 7_545 7 ? As3 Ba1 As3 92.33(2) . 7 ? Sb3 Ba1 As3 88.10(2) 7_545 7 ? As3 Ba1 As3 88.10(2) 7_545 7 ? Sb3 Ba1 As3 0.00(3) 7 7 ? As3 Ba1 As2 179.06(2) . . ? Sb3 Ba1 As2 88.35(2) 7_545 . ? As3 Ba1 As2 88.35(2) 7_545 . ? Sb3 Ba1 As2 88.35(2) 7 . ? As3 Ba1 As2 88.35(2) 7 . ? As3 Ba1 Sb1 87.81(2) . 7_556 ? Sb3 Ba1 Sb1 178.810(18) 7_545 7_556 ? As3 Ba1 Sb1 178.810(18) 7_545 7_556 ? Sb3 Ba1 Sb1 93.077(17) 7 7_556 ? As3 Ba1 Sb1 93.077(17) 7 7_556 ? As2 Ba1 Sb1 91.50(2) . 7_556 ? As3 Ba1 As1 87.81(2) . 7_556 ? Sb3 Ba1 As1 178.810(18) 7_545 7_556 ? As3 Ba1 As1 178.810(18) 7_545 7_556 ? Sb3 Ba1 As1 93.077(17) 7 7_556 ? As3 Ba1 As1 93.077(17) 7 7_556 ? As2 Ba1 As1 91.50(2) . 7_556 ? Sb1 Ba1 As1 0.00(3) 7_556 7_556 ? As3 Ba1 Sb1 87.81(2) . 7_546 ? Sb3 Ba1 Sb1 93.077(18) 7_545 7_546 ? As3 Ba1 Sb1 93.077(18) 7_545 7_546 ? Sb3 Ba1 Sb1 178.810(18) 7 7_546 ? As3 Ba1 Sb1 178.810(18) 7 7_546 ? As2 Ba1 Sb1 91.50(2) . 7_546 ? Sb1 Ba1 Sb1 85.75(2) 7_556 7_546 ? As1 Ba1 Sb1 85.75(2) 7_556 7_546 ? As3 Ba1 As1 87.81(2) . 7_546 ? Sb3 Ba1 As1 93.077(18) 7_545 7_546 ? As3 Ba1 As1 93.077(18) 7_545 7_546 ? Sb3 Ba1 As1 178.810(18) 7 7_546 ? As3 Ba1 As1 178.810(18) 7 7_546 ? As2 Ba1 As1 91.50(2) . 7_546 ? Sb1 Ba1 As1 85.75(2) 7_556 7_546 ? As1 Ba1 As1 85.75(2) 7_556 7_546 ? Sb1 Ba1 As1 0.0 7_546 7_546 ? Sb2 Ba2 As2 0.00(2) 7_556 7_556 ? Sb2 Ba2 Sb2 85.44(2) 7_556 7_546 ? As2 Ba2 Sb2 85.44(2) 7_556 7_546 ? Sb2 Ba2 As2 85.44(2) 7_556 7_546 ? As2 Ba2 As2 85.44(2) 7_556 7_546 ? Sb2 Ba2 As2 0.00(3) 7_546 7_546 ? Sb2 Ba2 As2 88.39(2) 7_556 . ? As2 Ba2 As2 88.39(2) 7_556 . ? Sb2 Ba2 As2 88.39(2) 7_546 . ? As2 Ba2 As2 88.39(2) 7_546 . ? Sb2 Ba2 Sb1 177.23(2) 7_556 7_546 ? As2 Ba2 Sb1 177.23(2) 7_556 7_546 ? Sb2 Ba2 Sb1 95.285(17) 7_546 7_546 ? As2 Ba2 Sb1 95.285(17) 7_546 7_546 ? As2 Ba2 Sb1 88.96(2) . 7_546 ? Sb2 Ba2 As1 177.23(2) 7_556 7_546 ? As2 Ba2 As1 177.23(2) 7_556 7_546 ? Sb2 Ba2 As1 95.285(17) 7_546 7_546 ? As2 Ba2 As1 95.285(17) 7_546 7_546 ? As2 Ba2 As1 88.96(2) . 7_546 ? Sb1 Ba2 As1 0.0 7_546 7_546 ? Sb2 Ba2 Sb1 95.285(17) 7_556 7_556 ? As2 Ba2 Sb1 95.285(17) 7_556 7_556 ? Sb2 Ba2 Sb1 177.23(2) 7_546 7_556 ? As2 Ba2 Sb1 177.23(2) 7_546 7_556 ? As2 Ba2 Sb1 88.96(2) . 7_556 ? Sb1 Ba2 Sb1 83.87(2) 7_546 7_556 ? As1 Ba2 Sb1 83.87(2) 7_546 7_556 ? Sb2 Ba2 As1 95.285(17) 7_556 7_556 ? As2 Ba2 As1 95.285(17) 7_556 7_556 ? Sb2 Ba2 As1 177.23(2) 7_546 7_556 ? As2 Ba2 As1 177.23(2) 7_546 7_556 ? As2 Ba2 As1 88.96(2) . 7_556 ? Sb1 Ba2 As1 83.87(2) 7_546 7_556 ? As1 Ba2 As1 83.87(2) 7_546 7_556 ? Sb1 Ba2 As1 0.00(2) 7_556 7_556 ? Sb2 Ba2 Sb1 83.418(18) 7_556 3 ? As2 Ba2 Sb1 83.418(18) 7_556 3 ? Sb2 Ba2 Sb1 139.61(2) 7_546 3 ? As2 Ba2 Sb1 139.61(2) 7_546 3 ? As2 Ba2 Sb1 129.795(17) . 3 ? Sb1 Ba2 Sb1 97.683(17) 7_546 3 ? As1 Ba2 Sb1 97.683(17) 7_546 3 ? Sb1 Ba2 Sb1 43.15(2) 7_556 3 ? As1 Ba2 Sb1 43.15(2) 7_556 3 ? Sb2 Ba2 As1 83.418(18) 7_556 3 ? As2 Ba2 As1 83.418(18) 7_556 3 ? Sb2 Ba2 As1 139.61(2) 7_546 3 ? As2 Ba2 As1 139.61(2) 7_546 3 ? As2 Ba2 As1 129.795(17) . 3 ? Sb1 Ba2 As1 97.683(17) 7_546 3 ? As1 Ba2 As1 97.683(17) 7_546 3 ? Sb1 Ba2 As1 43.15(2) 7_556 3 ? As1 Ba2 As1 43.15(2) 7_556 3 ? Sb1 Ba2 As1 0.00(2) 3 3 ? Sb2 Cd1 As2 0.00(5) 5_556 5_556 ? Sb2 Cd1 Sb3 107.27(2) 5_556 7_556 ? As2 Cd1 Sb3 107.27(2) 5_556 7_556 ? Sb2 Cd1 As3 107.27(2) 5_556 7_556 ? As2 Cd1 As3 107.27(2) 5_556 7_556 ? Sb3 Cd1 As3 0.00(3) 7_556 7_556 ? Sb2 Cd1 Sb3 107.27(2) 5_556 7_546 ? As2 Cd1 Sb3 107.27(2) 5_556 7_546 ? Sb3 Cd1 Sb3 113.32(3) 7_556 7_546 ? As3 Cd1 Sb3 113.32(3) 7_556 7_546 ? Sb2 Cd1 As3 107.27(2) 5_556 7_546 ? As2 Cd1 As3 107.27(2) 5_556 7_546 ? Sb3 Cd1 As3 113.32(3) 7_556 7_546 ? As3 Cd1 As3 113.32(3) 7_556 7_546 ? Sb3 Cd1 As3 0.00(4) 7_546 7_546 ? Sb2 Cd1 As1 109.92(3) 5_556 . ? As2 Cd1 As1 109.92(3) 5_556 . ? Sb3 Cd1 As1 109.50(2) 7_556 . ? As3 Cd1 As1 109.50(2) 7_556 . ? Sb3 Cd1 As1 109.50(2) 7_546 . ? As3 Cd1 As1 109.50(2) 7_546 . ? Sb2 Cd1 Cd2 51.875(16) 5_556 7_546 ? As2 Cd1 Cd2 51.875(16) 5_556 7_546 ? Sb3 Cd1 Cd2 123.73(3) 7_556 7_546 ? As3 Cd1 Cd2 123.73(3) 7_556 7_546 ? Sb3 Cd1 Cd2 55.44(2) 7_546 7_546 ? As3 Cd1 Cd2 55.44(2) 7_546 7_546 ? As1 Cd1 Cd2 126.510(17) . 7_546 ? Sb2 Cd1 Cd2 51.875(16) 5_556 7_556 ? As2 Cd1 Cd2 51.875(16) 5_556 7_556 ? Sb3 Cd1 Cd2 55.44(2) 7_556 7_556 ? As3 Cd1 Cd2 55.44(2) 7_556 7_556 ? Sb3 Cd1 Cd2 123.73(3) 7_546 7_556 ? As3 Cd1 Cd2 123.73(3) 7_546 7_556 ? As1 Cd1 Cd2 126.510(17) . 7_556 ? Cd2 Cd1 Cd2 84.43(2) 7_546 7_556 ? Sb2 Cd1 Ba2 62.358(16) 5_556 3_445 ? As2 Cd1 Ba2 62.358(16) 5_556 3_445 ? Sb3 Cd1 Ba2 162.37(2) 7_556 3_445 ? As3 Cd1 Ba2 162.37(2) 7_556 3_445 ? Sb3 Cd1 Ba2 84.040(19) 7_546 3_445 ? As3 Cd1 Ba2 84.040(19) 7_546 3_445 ? As1 Cd1 Ba2 64.846(19) . 3_445 ? Cd2 Cd1 Ba2 62.760(17) 7_546 3_445 ? Cd2 Cd1 Ba2 113.10(2) 7_556 3_445 ? Sb2 Cd1 Ba2 62.358(16) 5_556 3_455 ? As2 Cd1 Ba2 62.358(16) 5_556 3_455 ? Sb3 Cd1 Ba2 84.040(19) 7_556 3_455 ? As3 Cd1 Ba2 84.040(19) 7_556 3_455 ? Sb3 Cd1 Ba2 162.37(2) 7_546 3_455 ? As3 Cd1 Ba2 162.37(2) 7_546 3_455 ? As1 Cd1 Ba2 64.846(19) . 3_455 ? Cd2 Cd1 Ba2 113.10(2) 7_546 3_455 ? Cd2 Cd1 Ba2 62.760(17) 7_556 3_455 ? Ba2 Cd1 Ba2 78.48(2) 3_445 3_455 ? Sb3 Cd2 As3 0.00(2) 5_655 5_655 ? Sb3 Cd2 Sb2 114.14(2) 5_655 3 ? As3 Cd2 Sb2 114.14(2) 5_655 3 ? Sb3 Cd2 As2 114.14(2) 5_655 3 ? As3 Cd2 As2 114.14(2) 5_655 3 ? Sb2 Cd2 As2 0.00(4) 3 3 ? Sb3 Cd2 Sb2 114.14(2) 5_655 3_545 ? As3 Cd2 Sb2 114.14(2) 5_655 3_545 ? Sb2 Cd2 Sb2 112.52(4) 3 3_545 ? As2 Cd2 Sb2 112.52(4) 3 3_545 ? Sb3 Cd2 As2 114.14(2) 5_655 3_545 ? As3 Cd2 As2 114.14(2) 5_655 3_545 ? Sb2 Cd2 As2 112.52(4) 3 3_545 ? As2 Cd2 As2 112.52(4) 3 3_545 ? Sb2 Cd2 As2 0.00(4) 3_545 3_545 ? Sb3 Cd2 As3 110.81(3) 5_655 . ? As3 Cd2 As3 110.81(3) 5_655 . ? Sb2 Cd2 As3 101.90(2) 3 . ? As2 Cd2 As3 101.90(2) 3 . ? Sb2 Cd2 As3 101.89(2) 3_545 . ? As2 Cd2 As3 101.89(2) 3_545 . ? Sb3 Cd2 Cd2 58.20(3) 5_655 5_655 ? As3 Cd2 Cd2 58.20(3) 5_655 5_655 ? Sb2 Cd2 Cd2 122.339(19) 3 5_655 ? As2 Cd2 Cd2 122.339(19) 3 5_655 ? Sb2 Cd2 Cd2 122.339(19) 3_545 5_655 ? As2 Cd2 Cd2 122.339(19) 3_545 5_655 ? As3 Cd2 Cd2 52.61(2) . 5_655 ? Sb3 Cd2 Cd1 125.626(18) 5_655 7_546 ? As3 Cd2 Cd1 125.626(18) 5_655 7_546 ? Sb2 Cd2 Cd1 119.50(2) 3 7_546 ? As2 Cd2 Cd1 119.50(2) 3 7_546 ? Sb2 Cd2 Cd1 51.32(2) 3_545 7_546 ? As2 Cd2 Cd1 51.32(2) 3_545 7_546 ? As3 Cd2 Cd1 50.617(15) . 7_546 ? Cd2 Cd2 Cd1 85.31(2) 5_655 7_546 ? Sb3 Cd2 Cd1 125.626(18) 5_655 7_556 ? As3 Cd2 Cd1 125.626(18) 5_655 7_556 ? Sb2 Cd2 Cd1 51.32(2) 3 7_556 ? As2 Cd2 Cd1 51.32(2) 3 7_556 ? Sb2 Cd2 Cd1 119.50(2) 3_545 7_556 ? As2 Cd2 Cd1 119.50(2) 3_545 7_556 ? As3 Cd2 Cd1 50.617(15) . 7_556 ? Cd2 Cd2 Cd1 85.31(2) 5_655 7_556 ? Cd1 Cd2 Cd1 84.43(2) 7_546 7_556 ? Sb3 Cd2 Ba2 168.33(3) 5_655 5_656 ? As3 Cd2 Ba2 168.33(3) 5_655 5_656 ? Sb2 Cd2 Ba2 61.544(18) 3 5_656 ? As2 Cd2 Ba2 61.544(18) 3 5_656 ? Sb2 Cd2 Ba2 61.544(18) 3_545 5_656 ? As2 Cd2 Ba2 61.544(18) 3_545 5_656 ? As3 Cd2 Ba2 80.87(2) . 5_656 ? Cd2 Cd2 Ba2 133.47(3) 5_655 5_656 ? Cd1 Cd2 Ba2 61.451(13) 7_546 5_656 ? Cd1 Cd2 Ba2 61.451(13) 7_556 5_656 ? Sb1 As1 As1 0.00(4) 5_556 5_556 ? Sb1 As1 Cd1 117.73(4) 5_556 . ? As1 As1 Cd1 117.73(4) 5_556 . ? Sb1 As1 Ba1 136.185(14) 5_556 7_556 ? As1 As1 Ba1 136.185(14) 5_556 7_556 ? Cd1 As1 Ba1 77.15(2) . 7_556 ? Sb1 As1 Ba1 136.185(13) 5_556 7_546 ? As1 As1 Ba1 136.185(13) 5_556 7_546 ? Cd1 As1 Ba1 77.15(2) . 7_546 ? Ba1 As1 Ba1 85.75(2) 7_556 7_546 ? Sb1 As1 Ba2 70.89(3) 5_556 7_546 ? As1 As1 Ba2 70.89(3) 5_556 7_546 ? Cd1 As1 Ba2 138.040(11) . 7_546 ? Ba1 As1 Ba2 127.25(3) 7_556 7_546 ? Ba1 As1 Ba2 72.297(18) 7_546 7_546 ? Sb1 As1 Ba2 70.89(3) 5_556 7_556 ? As1 As1 Ba2 70.89(3) 5_556 7_556 ? Cd1 As1 Ba2 138.040(11) . 7_556 ? Ba1 As1 Ba2 72.297(18) 7_556 7_556 ? Ba1 As1 Ba2 127.25(3) 7_546 7_556 ? Ba2 As1 Ba2 83.87(2) 7_546 7_556 ? Sb1 As1 Ba2 65.95(2) 5_556 3_445 ? As1 As1 Ba2 65.95(2) 5_556 3_445 ? Cd1 As1 Ba2 67.549(17) . 3_445 ? Ba1 As1 Ba2 144.70(2) 7_556 3_445 ? Ba1 As1 Ba2 86.406(16) 7_546 3_445 ? Ba2 As1 Ba2 82.317(17) 7_546 3_445 ? Ba2 As1 Ba2 136.85(2) 7_556 3_445 ? Sb1 As1 Ba2 65.95(2) 5_556 3_455 ? As1 As1 Ba2 65.95(2) 5_556 3_455 ? Cd1 As1 Ba2 67.549(17) . 3_455 ? Ba1 As1 Ba2 86.406(16) 7_556 3_455 ? Ba1 As1 Ba2 144.70(2) 7_546 3_455 ? Ba2 As1 Ba2 136.85(2) 7_546 3_455 ? Ba2 As1 Ba2 82.318(17) 7_556 3_455 ? Ba2 As1 Ba2 80.46(2) 3_445 3_455 ? Cd1 As2 Cd2 76.81(2) 5_556 3_445 ? Cd1 As2 Cd2 76.81(2) 5_556 3_455 ? Cd2 As2 Cd2 112.52(4) 3_445 3_455 ? Cd1 As2 Ba1 129.63(3) 5_556 . ? Cd2 As2 Ba1 75.85(2) 3_445 . ? Cd2 As2 Ba1 75.85(2) 3_455 . ? Cd1 As2 Ba2 71.820(19) 5_556 7_556 ? Cd2 As2 Ba2 146.07(3) 3_445 7_556 ? Cd2 As2 Ba2 72.628(19) 3_455 7_556 ? Ba1 As2 Ba2 135.339(13) . 7_556 ? Cd1 As2 Ba2 71.820(19) 5_556 7_546 ? Cd2 As2 Ba2 72.628(19) 3_445 7_546 ? Cd2 As2 Ba2 146.07(3) 3_455 7_546 ? Ba1 As2 Ba2 135.339(13) . 7_546 ? Ba2 As2 Ba2 85.44(2) 7_556 7_546 ? Cd1 As2 Ba2 157.06(3) 5_556 . ? Cd2 As2 Ba2 114.05(2) 3_445 . ? Cd2 As2 Ba2 114.05(2) 3_455 . ? Ba1 As2 Ba2 73.31(2) . . ? Ba2 As2 Ba2 91.61(2) 7_556 . ? Ba2 As2 Ba2 91.61(2) 7_546 . ? Cd2 As3 Cd1 110.23(2) 5_655 7_556 ? Cd2 As3 Cd1 110.23(2) 5_655 7_546 ? Cd1 As3 Cd1 113.32(3) 7_556 7_546 ? Cd2 As3 Cd2 69.19(3) 5_655 . ? Cd1 As3 Cd2 73.95(2) 7_556 . ? Cd1 As3 Cd2 73.95(2) 7_546 . ? Cd2 As3 Ba1 157.75(3) 5_655 . ? Cd1 As3 Ba1 80.89(2) 7_556 . ? Cd1 As3 Ba1 80.89(2) 7_546 . ? Cd2 As3 Ba1 133.05(3) . . ? Cd2 As3 Ba1 76.46(2) 5_655 7_545 ? Cd1 As3 Ba1 162.20(3) 7_556 7_545 ? Cd1 As3 Ba1 77.903(17) 7_546 7_545 ? Cd2 As3 Ba1 123.509(19) . 7_545 ? Ba1 As3 Ba1 87.67(2) . 7_545 ? Cd2 As3 Ba1 76.46(2) 5_655 7 ? Cd1 As3 Ba1 77.903(17) 7_556 7 ? Cd1 As3 Ba1 162.20(3) 7_546 7 ? Cd2 As3 Ba1 123.509(19) . 7 ? Ba1 As3 Ba1 87.67(2) . 7 ? Ba1 As3 Ba1 88.10(2) 7_545 7 ? _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 28.29 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 1.121 _refine_diff_density_min -1.303 _refine_diff_density_rms 0.259 #### data_Ba2Cd2Sb2.51(2)As0.49 _database_code_depnum_ccdc_archive 'CCDC 741038' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'As0.49 Cd2 Sb2.51, 2(Ba)' _chemical_formula_sum 'As0.49 Ba2 Cd2 Sb2.51' _chemical_formula_weight 841.67 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cd Cd -0.8075 1.2024 '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' Ba Ba -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M C2/m _symmetry_space_group_name_Hall '-C 2y' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z' '-x, -y, -z' 'x, -y, z' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z' _cell_length_a 17.897(5) _cell_length_b 4.7684(12) _cell_length_c 13.276(4) _cell_angle_alpha 90.00 _cell_angle_beta 126.615(4) _cell_angle_gamma 90.00 _cell_volume 909.4(4) _cell_formula_units_Z 4 _cell_measurement_temperature 170(2) _cell_measurement_reflns_used 1262 _cell_measurement_theta_min 1.91 _cell_measurement_theta_max 28.32 _exptl_crystal_description needle _exptl_crystal_colour black _exptl_crystal_size_max 0.04 _exptl_crystal_size_mid 0.02 _exptl_crystal_size_min 0.01 _exptl_crystal_density_meas . _exptl_crystal_density_diffrn 6.148 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1409 _exptl_absorpt_coefficient_mu 22.129 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.4427 _exptl_absorpt_correction_T_max 0.7771 _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 170(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 3147 _diffrn_reflns_av_R_equivalents 0.0455 _diffrn_reflns_av_sigmaI/netI 0.0618 _diffrn_reflns_limit_h_min -22 _diffrn_reflns_limit_h_max 23 _diffrn_reflns_limit_k_min -6 _diffrn_reflns_limit_k_max 4 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_theta_min 1.91 _diffrn_reflns_theta_max 28.32 _reflns_number_total 1262 _reflns_number_gt 958 _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^)+(0.0274P)^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 1262 _refine_ls_number_parameters 46 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0612 _refine_ls_R_factor_gt 0.0403 _refine_ls_wR_factor_ref 0.0813 _refine_ls_wR_factor_gt 0.0722 _refine_ls_goodness_of_fit_ref 1.020 _refine_ls_restrained_S_all 1.020 _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 0.26406(7) 0.0000 0.16089(9) 0.0120(2) Uani 1 2 d S . . Ba2 Ba 0.39612(7) 0.0000 0.55378(9) 0.0128(2) Uani 1 2 d S . . Cd1 Cd 0.04123(8) 0.0000 0.81371(11) 0.0152(3) Uani 1 2 d S . . Cd2 Cd 0.58987(8) 0.0000 0.15141(11) 0.0150(3) Uani 1 2 d S . . Sb1 Sb 0.07998(7) 0.0000 0.62563(10) 0.0112(4) Uani 0.969(13) 2 d SP . . As1 As 0.07998(7) 0.0000 0.62563(10) 0.0112(4) Uani 0.031(13) 2 d SP . . Sb2 Sb 0.15464(8) 0.0000 0.30209(10) 0.0104(4) Uani 0.832(14) 2 d SP . . As2 As 0.15464(8) 0.0000 0.30209(10) 0.0104(4) Uani 0.168(14) 2 d SP . . Sb3 Sb 0.38687(8) 0.0000 0.04156(11) 0.0099(4) Uani 0.707(13) 2 d SP . . As3 As 0.38687(8) 0.0000 0.04156(11) 0.0099(4) Uani 0.293(13) 2 d SP . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ba1 0.0117(5) 0.0125(5) 0.0105(5) 0.000 0.0059(4) 0.000 Ba2 0.0166(5) 0.0111(5) 0.0123(5) 0.000 0.0095(4) 0.000 Cd1 0.0127(6) 0.0176(7) 0.0116(6) 0.000 0.0053(5) 0.000 Cd2 0.0183(7) 0.0134(7) 0.0141(6) 0.000 0.0101(6) 0.000 Sb1 0.0118(6) 0.0115(6) 0.0089(6) 0.000 0.0054(5) 0.000 As1 0.0118(6) 0.0115(6) 0.0089(6) 0.000 0.0054(5) 0.000 Sb2 0.0112(6) 0.0112(7) 0.0105(6) 0.000 0.0074(5) 0.000 As2 0.0112(6) 0.0112(7) 0.0105(6) 0.000 0.0074(5) 0.000 Sb3 0.0116(7) 0.0095(7) 0.0093(6) 0.000 0.0066(6) 0.000 As3 0.0116(7) 0.0095(7) 0.0093(6) 0.000 0.0066(6) 0.000 _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ba1 Sb3 3.3902(16) . ? Ba1 As3 3.3977(12) 7_545 ? Ba1 Sb3 3.3977(12) 7_545 ? Ba1 As3 3.3977(12) 7 ? Ba1 Sb3 3.3977(12) 7 ? Ba1 Sb2 3.4246(15) . ? Ba1 As1 3.4744(12) 7_556 ? Ba1 Sb1 3.4744(12) 7_556 ? Ba1 As1 3.4744(12) 7_546 ? Ba1 Sb1 3.4744(12) 7_546 ? Ba2 As2 3.4991(12) 7_556 ? Ba2 Sb2 3.4991(12) 7_556 ? Ba2 As2 3.4991(12) 7_546 ? Ba2 Sb2 3.4991(12) 7_546 ? Ba2 Sb2 3.5519(17) . ? Ba2 As1 3.5717(12) 7_546 ? Ba2 Sb1 3.5717(12) 7_546 ? Ba2 As1 3.5717(12) 7_556 ? Ba2 Sb1 3.5717(12) 7_556 ? Ba2 Cd1 3.6942(13) 3 ? Ba2 Cd1 3.6942(13) 3_545 ? Cd1 As3 2.8430(11) 7_556 ? Cd1 Sb3 2.8430(11) 7_556 ? Cd1 As3 2.8430(11) 7_546 ? Cd1 Sb3 2.8430(11) 7_546 ? Cd1 As2 2.8675(18) 5_556 ? Cd1 Sb2 2.8675(18) 5_556 ? Cd1 Sb1 2.9633(17) . ? Cd1 Ba2 3.6942(13) 3_445 ? Cd1 Ba2 3.6942(13) 3_455 ? Cd1 Ba1 3.9015(17) 1_556 ? Cd1 Ba1 4.0670(15) 7_556 ? Cd2 As3 2.8302(17) 5_655 ? Cd2 Sb3 2.8302(17) 5_655 ? Cd2 As2 2.8747(11) 3 ? Cd2 Sb2 2.8747(11) 3 ? Cd2 As2 2.8747(11) 3_545 ? Cd2 Sb2 2.8747(11) 3_545 ? Cd2 Sb3 3.0009(19) . ? Cd2 Cd2 3.329(3) 5_655 ? Cd2 Ba2 3.7696(18) 5_656 ? Cd2 Ba1 3.8665(14) 3 ? Cd2 Ba1 3.8665(14) 3_545 ? Sb1 As1 2.816(2) 5_556 ? Sb1 Sb1 2.816(2) 5_556 ? Sb1 Ba1 3.4744(12) 7_556 ? Sb1 Ba1 3.4744(12) 7_546 ? Sb1 Ba2 3.5716(12) 7_546 ? Sb1 Ba2 3.5716(12) 7_556 ? Sb1 Ba2 3.6983(13) 3_445 ? Sb1 Ba2 3.6983(13) 3_455 ? Sb2 Cd1 2.8674(18) 5_556 ? Sb2 Cd2 2.8747(11) 3_445 ? Sb2 Cd2 2.8747(11) 3_455 ? Sb2 Ba2 3.4991(12) 7_556 ? Sb2 Ba2 3.4991(12) 7_546 ? Sb3 Cd2 2.8302(17) 5_655 ? Sb3 Cd1 2.8430(10) 7_556 ? Sb3 Cd1 2.8430(11) 7_546 ? Sb3 Ba1 3.3977(12) 7_545 ? Sb3 Ba1 3.3977(12) 7 ? 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 Sb3 Ba1 As3 93.52(4) . 7_545 ? Sb3 Ba1 Sb3 93.52(4) . 7_545 ? As3 Ba1 Sb3 0.00(4) 7_545 7_545 ? Sb3 Ba1 As3 93.52(4) . 7 ? As3 Ba1 As3 89.13(4) 7_545 7 ? Sb3 Ba1 As3 89.13(4) 7_545 7 ? Sb3 Ba1 Sb3 93.52(4) . 7 ? As3 Ba1 Sb3 89.13(4) 7_545 7 ? Sb3 Ba1 Sb3 89.13(4) 7_545 7 ? As3 Ba1 Sb3 0.00(8) 7 7 ? Sb3 Ba1 Sb2 175.97(4) . . ? As3 Ba1 Sb2 89.35(4) 7_545 . ? Sb3 Ba1 Sb2 89.35(4) 7_545 . ? As3 Ba1 Sb2 89.35(4) 7 . ? Sb3 Ba1 Sb2 89.35(4) 7 . ? Sb3 Ba1 As1 87.24(4) . 7_556 ? As3 Ba1 As1 178.52(3) 7_545 7_556 ? Sb3 Ba1 As1 178.52(3) 7_545 7_556 ? As3 Ba1 As1 92.10(3) 7 7_556 ? Sb3 Ba1 As1 92.10(3) 7 7_556 ? Sb2 Ba1 As1 89.83(4) . 7_556 ? Sb3 Ba1 Sb1 87.24(4) . 7_556 ? As3 Ba1 Sb1 178.52(3) 7_545 7_556 ? Sb3 Ba1 Sb1 178.52(3) 7_545 7_556 ? As3 Ba1 Sb1 92.10(3) 7 7_556 ? Sb3 Ba1 Sb1 92.10(3) 7 7_556 ? Sb2 Ba1 Sb1 89.83(4) . 7_556 ? As1 Ba1 Sb1 0.00(4) 7_556 7_556 ? Sb3 Ba1 As1 87.24(4) . 7_546 ? As3 Ba1 As1 92.10(3) 7_545 7_546 ? Sb3 Ba1 As1 92.10(3) 7_545 7_546 ? As3 Ba1 As1 178.52(3) 7 7_546 ? Sb3 Ba1 As1 178.52(3) 7 7_546 ? Sb2 Ba1 As1 89.83(4) . 7_546 ? As1 Ba1 As1 86.66(4) 7_556 7_546 ? Sb1 Ba1 As1 86.66(4) 7_556 7_546 ? Sb3 Ba1 Sb1 87.24(4) . 7_546 ? As3 Ba1 Sb1 92.10(3) 7_545 7_546 ? Sb3 Ba1 Sb1 92.10(3) 7_545 7_546 ? As3 Ba1 Sb1 178.52(3) 7 7_546 ? Sb3 Ba1 Sb1 178.52(3) 7 7_546 ? Sb2 Ba1 Sb1 89.83(4) . 7_546 ? As1 Ba1 Sb1 86.66(4) 7_556 7_546 ? Sb1 Ba1 Sb1 86.66(4) 7_556 7_546 ? As1 Ba1 Sb1 0.0 7_546 7_546 ? As2 Ba2 Sb2 0.00(3) 7_556 7_556 ? As2 Ba2 As2 85.90(4) 7_556 7_546 ? Sb2 Ba2 As2 85.90(4) 7_556 7_546 ? As2 Ba2 Sb2 85.90(4) 7_556 7_546 ? Sb2 Ba2 Sb2 85.90(4) 7_556 7_546 ? As2 Ba2 Sb2 0.00(4) 7_546 7_546 ? As2 Ba2 Sb2 86.99(3) 7_556 . ? Sb2 Ba2 Sb2 86.99(3) 7_556 . ? As2 Ba2 Sb2 86.99(3) 7_546 . ? Sb2 Ba2 Sb2 86.99(3) 7_546 . ? As2 Ba2 As1 173.19(4) 7_556 7_546 ? Sb2 Ba2 As1 173.19(4) 7_556 7_546 ? As2 Ba2 As1 94.78(2) 7_546 7_546 ? Sb2 Ba2 As1 94.78(2) 7_546 7_546 ? Sb2 Ba2 As1 86.28(3) . 7_546 ? As2 Ba2 Sb1 173.19(4) 7_556 7_546 ? Sb2 Ba2 Sb1 173.19(4) 7_556 7_546 ? As2 Ba2 Sb1 94.78(2) 7_546 7_546 ? Sb2 Ba2 Sb1 94.78(2) 7_546 7_546 ? Sb2 Ba2 Sb1 86.28(3) . 7_546 ? As1 Ba2 Sb1 0.0 7_546 7_546 ? As2 Ba2 As1 94.78(3) 7_556 7_556 ? Sb2 Ba2 As1 94.78(3) 7_556 7_556 ? As2 Ba2 As1 173.19(4) 7_546 7_556 ? Sb2 Ba2 As1 173.19(4) 7_546 7_556 ? Sb2 Ba2 As1 86.28(3) . 7_556 ? As1 Ba2 As1 83.75(4) 7_546 7_556 ? Sb1 Ba2 As1 83.75(4) 7_546 7_556 ? As2 Ba2 Sb1 94.78(3) 7_556 7_556 ? Sb2 Ba2 Sb1 94.78(3) 7_556 7_556 ? As2 Ba2 Sb1 173.19(4) 7_546 7_556 ? Sb2 Ba2 Sb1 173.19(4) 7_546 7_556 ? Sb2 Ba2 Sb1 86.28(3) . 7_556 ? As1 Ba2 Sb1 83.75(4) 7_546 7_556 ? Sb1 Ba2 Sb1 83.75(4) 7_546 7_556 ? As1 Ba2 Sb1 0.00(3) 7_556 7_556 ? As2 Ba2 Cd1 46.89(3) 7_556 3 ? Sb2 Ba2 Cd1 46.89(3) 7_556 3 ? As2 Ba2 Cd1 101.31(4) 7_546 3 ? Sb2 Ba2 Cd1 101.31(4) 7_546 3 ? Sb2 Ba2 Cd1 131.44(3) . 3 ? As1 Ba2 Cd1 139.17(4) 7_546 3 ? Sb1 Ba2 Cd1 139.17(4) 7_546 3 ? As1 Ba2 Cd1 83.97(3) 7_556 3 ? Sb1 Ba2 Cd1 83.97(3) 7_556 3 ? As2 Ba2 Cd1 101.31(4) 7_556 3_545 ? Sb2 Ba2 Cd1 101.31(4) 7_556 3_545 ? As2 Ba2 Cd1 46.89(3) 7_546 3_545 ? Sb2 Ba2 Cd1 46.89(3) 7_546 3_545 ? Sb2 Ba2 Cd1 131.44(3) . 3_545 ? As1 Ba2 Cd1 83.97(3) 7_546 3_545 ? Sb1 Ba2 Cd1 83.97(3) 7_546 3_545 ? As1 Ba2 Cd1 139.17(4) 7_556 3_545 ? Sb1 Ba2 Cd1 139.17(4) 7_556 3_545 ? Cd1 Ba2 Cd1 80.39(4) 3 3_545 ? As3 Cd1 Sb3 0.00(5) 7_556 7_556 ? As3 Cd1 As3 113.99(6) 7_556 7_546 ? Sb3 Cd1 As3 113.99(6) 7_556 7_546 ? As3 Cd1 Sb3 113.99(6) 7_556 7_546 ? Sb3 Cd1 Sb3 113.99(6) 7_556 7_546 ? As3 Cd1 Sb3 0.00(6) 7_546 7_546 ? As3 Cd1 As2 106.15(4) 7_556 5_556 ? Sb3 Cd1 As2 106.15(4) 7_556 5_556 ? As3 Cd1 As2 106.15(4) 7_546 5_556 ? Sb3 Cd1 As2 106.15(4) 7_546 5_556 ? As3 Cd1 Sb2 106.15(4) 7_556 5_556 ? Sb3 Cd1 Sb2 106.15(4) 7_556 5_556 ? As3 Cd1 Sb2 106.15(4) 7_546 5_556 ? Sb3 Cd1 Sb2 106.15(4) 7_546 5_556 ? As2 Cd1 Sb2 0.00(7) 5_556 5_556 ? As3 Cd1 Sb1 109.29(4) 7_556 . ? Sb3 Cd1 Sb1 109.29(4) 7_556 . ? As3 Cd1 Sb1 109.29(4) 7_546 . ? Sb3 Cd1 Sb1 109.29(4) 7_546 . ? As2 Cd1 Sb1 111.95(5) 5_556 . ? Sb2 Cd1 Sb1 111.95(5) 5_556 . ? As3 Cd1 Ba2 162.79(4) 7_556 3_445 ? Sb3 Cd1 Ba2 162.79(4) 7_556 3_445 ? As3 Cd1 Ba2 82.69(3) 7_546 3_445 ? Sb3 Cd1 Ba2 82.69(3) 7_546 3_445 ? As2 Cd1 Ba2 62.98(3) 5_556 3_445 ? Sb2 Cd1 Ba2 62.98(3) 5_556 3_445 ? Sb1 Cd1 Ba2 66.44(3) . 3_445 ? As3 Cd1 Ba2 82.69(3) 7_556 3_455 ? Sb3 Cd1 Ba2 82.69(3) 7_556 3_455 ? As3 Cd1 Ba2 162.79(4) 7_546 3_455 ? Sb3 Cd1 Ba2 162.79(4) 7_546 3_455 ? As2 Cd1 Ba2 62.98(3) 5_556 3_455 ? Sb2 Cd1 Ba2 62.98(3) 5_556 3_455 ? Sb1 Cd1 Ba2 66.44(3) . 3_455 ? Ba2 Cd1 Ba2 80.39(4) 3_445 3_455 ? As3 Cd1 Ba1 57.99(3) 7_556 1_556 ? Sb3 Cd1 Ba1 57.99(3) 7_556 1_556 ? As3 Cd1 Ba1 57.99(3) 7_546 1_556 ? Sb3 Cd1 Ba1 57.99(3) 7_546 1_556 ? As2 Cd1 Ba1 134.00(5) 5_556 1_556 ? Sb2 Cd1 Ba1 134.00(5) 5_556 1_556 ? Sb1 Cd1 Ba1 114.05(5) . 1_556 ? Ba2 Cd1 Ba1 139.227(19) 3_445 1_556 ? Ba2 Cd1 Ba1 139.227(19) 3_455 1_556 ? As3 Cd1 Ba1 55.41(3) 7_556 7_556 ? Sb3 Cd1 Ba1 55.41(3) 7_556 7_556 ? As3 Cd1 Ba1 114.55(5) 7_546 7_556 ? Sb3 Cd1 Ba1 114.55(5) 7_546 7_556 ? As2 Cd1 Ba1 139.24(3) 5_556 7_556 ? Sb2 Cd1 Ba1 139.24(3) 5_556 7_556 ? Sb1 Cd1 Ba1 56.65(3) . 7_556 ? Ba2 Cd1 Ba1 123.09(4) 3_445 7_556 ? Ba2 Cd1 Ba1 77.84(3) 3_455 7_556 ? Ba1 Cd1 Ba1 71.37(3) 1_556 7_556 ? As3 Cd2 Sb3 0.00(4) 5_655 5_655 ? As3 Cd2 As2 114.45(4) 5_655 3 ? Sb3 Cd2 As2 114.45(4) 5_655 3 ? As3 Cd2 Sb2 114.45(4) 5_655 3 ? Sb3 Cd2 Sb2 114.45(4) 5_655 3 ? As2 Cd2 Sb2 0.00(4) 3 3 ? As3 Cd2 As2 114.45(4) 5_655 3_545 ? Sb3 Cd2 As2 114.45(4) 5_655 3_545 ? As2 Cd2 As2 112.07(6) 3 3_545 ? Sb2 Cd2 As2 112.07(6) 3 3_545 ? As3 Cd2 Sb2 114.45(4) 5_655 3_545 ? Sb3 Cd2 Sb2 114.45(4) 5_655 3_545 ? As2 Cd2 Sb2 112.07(6) 3 3_545 ? Sb2 Cd2 Sb2 112.07(6) 3 3_545 ? As2 Cd2 Sb2 0.00(5) 3_545 3_545 ? As3 Cd2 Sb3 110.44(5) 5_655 . ? Sb3 Cd2 Sb3 110.44(5) 5_655 . ? As2 Cd2 Sb3 101.95(4) 3 . ? Sb2 Cd2 Sb3 101.95(4) 3 . ? As2 Cd2 Sb3 101.95(4) 3_545 . ? Sb2 Cd2 Sb3 101.95(4) 3_545 . ? As3 Cd2 Cd2 57.63(5) 5_655 5_655 ? Sb3 Cd2 Cd2 57.63(5) 5_655 5_655 ? As2 Cd2 Cd2 122.58(3) 3 5_655 ? Sb2 Cd2 Cd2 122.58(3) 3 5_655 ? As2 Cd2 Cd2 122.58(3) 3_545 5_655 ? Sb2 Cd2 Cd2 122.58(3) 3_545 5_655 ? Sb3 Cd2 Cd2 52.81(4) . 5_655 ? As3 Cd2 Ba2 170.15(5) 5_655 5_656 ? Sb3 Cd2 Ba2 170.15(5) 5_655 5_656 ? As2 Cd2 Ba2 61.84(3) 3 5_656 ? Sb2 Cd2 Ba2 61.84(3) 3 5_656 ? As2 Cd2 Ba2 61.84(3) 3_545 5_656 ? Sb2 Cd2 Ba2 61.84(3) 3_545 5_656 ? Sb3 Cd2 Ba2 79.41(4) . 5_656 ? Cd2 Cd2 Ba2 132.21(6) 5_655 5_656 ? As3 Cd2 Ba1 58.56(3) 5_655 3 ? Sb3 Cd2 Ba1 58.56(3) 5_655 3 ? As2 Cd2 Ba1 58.89(3) 3 3 ? Sb2 Cd2 Ba1 58.89(3) 3 3 ? As2 Cd2 Ba1 120.40(5) 3_545 3 ? Sb2 Cd2 Ba1 120.40(5) 3_545 3 ? Sb3 Cd2 Ba1 137.28(3) . 3 ? Cd2 Cd2 Ba1 102.64(4) 5_655 3 ? Ba2 Cd2 Ba1 114.40(3) 5_656 3 ? As3 Cd2 Ba1 58.56(3) 5_655 3_545 ? Sb3 Cd2 Ba1 58.56(3) 5_655 3_545 ? As2 Cd2 Ba1 120.40(5) 3 3_545 ? Sb2 Cd2 Ba1 120.40(5) 3 3_545 ? As2 Cd2 Ba1 58.89(3) 3_545 3_545 ? Sb2 Cd2 Ba1 58.89(3) 3_545 3_545 ? Sb3 Cd2 Ba1 137.28(3) . 3_545 ? Cd2 Cd2 Ba1 102.64(4) 5_655 3_545 ? Ba2 Cd2 Ba1 114.40(3) 5_656 3_545 ? Ba1 Cd2 Ba1 76.14(3) 3 3_545 ? As1 Sb1 Sb1 0.00(5) 5_556 5_556 ? As1 Sb1 Cd1 114.50(6) 5_556 . ? Sb1 Sb1 Cd1 114.50(6) 5_556 . ? As1 Sb1 Ba1 136.11(2) 5_556 7_556 ? Sb1 Sb1 Ba1 136.11(2) 5_556 7_556 ? Cd1 Sb1 Ba1 77.91(4) . 7_556 ? As1 Sb1 Ba1 136.11(2) 5_556 7_546 ? Sb1 Sb1 Ba1 136.11(2) 5_556 7_546 ? Cd1 Sb1 Ba1 77.91(4) . 7_546 ? Ba1 Sb1 Ba1 86.66(4) 7_556 7_546 ? As1 Sb1 Ba2 69.61(4) 5_556 7_546 ? Sb1 Sb1 Ba2 69.61(4) 5_556 7_546 ? Cd1 Sb1 Ba2 138.010(19) . 7_546 ? Ba1 Sb1 Ba2 130.13(4) 7_556 7_546 ? Ba1 Sb1 Ba2 74.24(3) 7_546 7_546 ? As1 Sb1 Ba2 69.61(4) 5_556 7_556 ? Sb1 Sb1 Ba2 69.61(4) 5_556 7_556 ? Cd1 Sb1 Ba2 138.010(19) . 7_556 ? Ba1 Sb1 Ba2 74.24(3) 7_556 7_556 ? Ba1 Sb1 Ba2 130.13(4) 7_546 7_556 ? Ba2 Sb1 Ba2 83.76(4) 7_546 7_556 ? As1 Sb1 Ba2 64.85(4) 5_556 3_445 ? Sb1 Sb1 Ba2 64.85(4) 5_556 3_445 ? Cd1 Sb1 Ba2 66.30(3) . 3_445 ? Ba1 Sb1 Ba2 144.21(4) 7_556 3_445 ? Ba1 Sb1 Ba2 85.78(3) 7_546 3_445 ? Ba2 Sb1 Ba2 80.77(3) 7_546 3_445 ? Ba2 Sb1 Ba2 134.46(3) 7_556 3_445 ? As1 Sb1 Ba2 64.85(3) 5_556 3_455 ? Sb1 Sb1 Ba2 64.85(3) 5_556 3_455 ? Cd1 Sb1 Ba2 66.30(3) . 3_455 ? Ba1 Sb1 Ba2 85.78(3) 7_556 3_455 ? Ba1 Sb1 Ba2 144.21(4) 7_546 3_455 ? Ba2 Sb1 Ba2 134.46(3) 7_546 3_455 ? Ba2 Sb1 Ba2 80.77(3) 7_556 3_455 ? Ba2 Sb1 Ba2 80.28(4) 3_445 3_455 ? Cd1 Sb2 Cd2 76.72(4) 5_556 3_445 ? Cd1 Sb2 Cd2 76.72(4) 5_556 3_455 ? Cd2 Sb2 Cd2 112.07(6) 3_445 3_455 ? Cd1 Sb2 Ba1 128.45(5) 5_556 . ? Cd2 Sb2 Ba1 75.17(3) 3_445 . ? Cd2 Sb2 Ba1 75.17(3) 3_455 . ? Cd1 Sb2 Ba2 70.13(3) 5_556 7_556 ? Cd2 Sb2 Ba2 144.81(5) 3_445 7_556 ? Cd2 Sb2 Ba2 71.76(3) 3_455 7_556 ? Ba1 Sb2 Ba2 135.97(2) . 7_556 ? Cd1 Sb2 Ba2 70.13(3) 5_556 7_546 ? Cd2 Sb2 Ba2 71.76(3) 3_445 7_546 ? Cd2 Sb2 Ba2 144.81(5) 3_455 7_546 ? Ba1 Sb2 Ba2 135.97(2) . 7_546 ? Ba2 Sb2 Ba2 85.90(4) 7_556 7_546 ? Cd1 Sb2 Ba2 156.46(5) 5_556 . ? Cd2 Sb2 Ba2 114.46(3) 3_445 . ? Cd2 Sb2 Ba2 114.46(3) 3_455 . ? Ba1 Sb2 Ba2 75.10(4) . . ? Ba2 Sb2 Ba2 93.01(3) 7_556 . ? Ba2 Sb2 Ba2 93.01(3) 7_546 . ? Cd2 Sb3 Cd1 111.11(4) 5_655 7_556 ? Cd2 Sb3 Cd1 111.11(4) 5_655 7_546 ? Cd1 Sb3 Cd1 113.99(6) 7_556 7_546 ? Cd2 Sb3 Cd2 69.56(5) 5_655 . ? Cd1 Sb3 Cd2 75.09(4) 7_556 . ? Cd1 Sb3 Cd2 75.09(4) 7_546 . ? Cd2 Sb3 Ba1 155.43(5) 5_655 . ? Cd1 Sb3 Ba1 80.94(4) 7_556 . ? Cd1 Sb3 Ba1 80.94(4) 7_546 . ? Cd2 Sb3 Ba1 135.01(5) . . ? Cd2 Sb3 Ba1 76.15(4) 5_655 7_545 ? Cd1 Sb3 Ba1 161.61(5) 7_556 7_545 ? Cd1 Sb3 Ba1 76.82(3) 7_546 7_545 ? Cd2 Sb3 Ba1 123.04(3) . 7_545 ? Ba1 Sb3 Ba1 86.48(4) . 7_545 ? Cd2 Sb3 Ba1 76.15(4) 5_655 7 ? Cd1 Sb3 Ba1 76.82(3) 7_556 7 ? Cd1 Sb3 Ba1 161.61(5) 7_546 7 ? Cd2 Sb3 Ba1 123.04(3) . 7 ? Ba1 Sb3 Ba1 86.48(4) . 7 ? Ba1 Sb3 Ba1 89.13(4) 7_545 7 ? _diffrn_measured_fraction_theta_max 0.996 _diffrn_reflns_theta_full 28.32 _diffrn_measured_fraction_theta_full 0.996 _refine_diff_density_max 2.268 _refine_diff_density_min -2.654 _refine_diff_density_rms 0.488 ###END