data_z00250120301r_pl_inc_mask_om75_bkg1 _audit_creation_date 2022-07-21 _audit_creation_method ; Olex2 1.5-ac5-023 (compiled 2022.04.12 svn.rca3783a0 for Rigaku Oxford Diffraction, GUI svn.r6498) ; _shelx_SHELXL_version_number '2018/3' _audit_contact_author_address ? _audit_contact_author_email ? _audit_contact_author_name '' _audit_contact_author_phone ? _publ_contact_author_id_orcid ? _publ_section_references ; Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H. (2009), J. Appl. Cryst. 42, 339-341. Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8. Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8. ; _chemical_name_common ? _chemical_name_systematic ? _chemical_formula_moiety 'Ga La O4 Sr' _chemical_formula_sum 'Ga La O4 Sr' _chemical_formula_weight 360.25 _chemical_melting_point ? _chemical_oxdiff_formula 'Sr La Ga O4' loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'Ga' 'Ga' 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'La' 'La' -0.2871 2.4523 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0106 0.0060 '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' _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _space_group_crystal_system 'tetragonal' _space_group_IT_number 139 _space_group_name_H-M_alt 'I 4/m m m' _space_group_name_Hall '-I 4 2' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, z' '-y, x, z' 'y, -x, z' '-x, y, -z' 'x, -y, -z' 'y, x, -z' '-y, -x, -z' 'x+1/2, y+1/2, z+1/2' '-x+1/2, -y+1/2, z+1/2' '-y+1/2, x+1/2, z+1/2' 'y+1/2, -x+1/2, z+1/2' '-x+1/2, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z+1/2' 'y+1/2, x+1/2, -z+1/2' '-y+1/2, -x+1/2, -z+1/2' '-x, -y, -z' 'x, y, -z' 'y, -x, -z' '-y, x, -z' 'x, -y, z' '-x, y, z' '-y, -x, z' 'y, x, z' '-x+1/2, -y+1/2, -z+1/2' 'x+1/2, y+1/2, -z+1/2' 'y+1/2, -x+1/2, -z+1/2' '-y+1/2, x+1/2, -z+1/2' 'x+1/2, -y+1/2, z+1/2' '-x+1/2, y+1/2, z+1/2' '-y+1/2, -x+1/2, z+1/2' 'y+1/2, x+1/2, z+1/2' _cell_length_a 3.84230(10) _cell_length_b 3.84230(10) _cell_length_c 12.6752(5) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 187.127(12) _cell_formula_units_Z 2 _cell_measurement_reflns_used 3796 _cell_measurement_temperature 301 _cell_measurement_theta_max 41.7240 _cell_measurement_theta_min 3.2080 _shelx_estimated_absorpt_T_max ? _shelx_estimated_absorpt_T_min ? _exptl_absorpt_coefficient_mu 32.416 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.88742 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro 1.171.42.30a (Rigaku Oxford Diffraction, 2021) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_absorpt_special_details ? _exptl_crystal_colour colourless _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 6.394 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_description irregular _exptl_crystal_F_000 316 _exptl_crystal_size_max 0.005 _exptl_crystal_size_mid 0.005 _exptl_crystal_size_min 0.004 _exptl_transmission_factor_max ? _exptl_transmission_factor_min ? _diffrn_reflns_av_R_equivalents 0.0267 _diffrn_reflns_av_unetI/netI 0.0065 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 1.000 _diffrn_reflns_limit_h_max 6 _diffrn_reflns_limit_h_min -6 _diffrn_reflns_limit_k_max 6 _diffrn_reflns_limit_k_min -6 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_number 5418 _diffrn_reflns_point_group_measured_fraction_full 1.000 _diffrn_reflns_point_group_measured_fraction_max 1.000 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 36.189 _diffrn_reflns_theta_min 3.214 _diffrn_ambient_temperature 301 _diffrn_detector 'Hybrid Pixel Array Detector' _diffrn_detector_area_resol_mean 10.0000 _diffrn_detector_type 'HyPix-Arc 150' _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 1.000 _diffrn_measurement_details ; List of Runs (angles in degrees, time in seconds): # Type Start End Width t~exp~ \w \q \k \f Frames -------------------------------------------------------------------------- 1 \w -11.00 37.00 0.50 30.00 -- -0.59 19.00-180.00 96 2 \w -34.00 4.00 0.50 30.00 -- -0.59 -19.00 0.00 76 3 \w 2.00 30.00 0.50 30.00 -- -0.59 93.00 20.75 56 4 \w -16.00 33.00 0.50 30.00 -- -6.00 18.00 97.93 98 5 \w -21.00 4.00 0.50 30.00 -- -6.00 13.00 88.13 50 6 \w -11.00 14.00 0.50 30.00 -- -0.59 19.00 -30.00 50 7 \w -11.00 23.00 0.50 30.00 -- -0.59 19.00-150.00 68 8 \w -41.00 -15.00 0.50 30.00 -- -0.59 -33.00 -49.60 52 9 \w -11.00 14.00 0.50 30.00 -- -0.59 19.00 0.00 50 10 \w -11.00 14.00 0.50 30.00 -- -0.59 19.00 150.00 50 11 \w -11.00 37.00 0.50 30.00 -- -0.59 19.00 30.00 96 12 \w -15.00 31.00 0.50 30.00 -- -0.59 17.00-118.16 92 13 \w 2.00 29.00 0.50 30.00 -- -0.59 88.00 -18.85 54 14 \w 0.00 30.00 0.50 30.00 -- -0.59 92.00 90.38 60 15 \w 15.00 40.00 0.50 30.00 -- -0.59 34.00 -28.57 50 16 \w -27.00 -1.00 0.50 30.00 -- -0.59 -92.00 129.40 52 17 \w -9.00 30.00 0.50 30.00 -- -0.59 19.00 120.00 78 18 \w -2.00 27.00 0.50 30.00 -- -0.59 94.00-109.73 58 19 \w -4.00 23.00 0.50 30.00 -- -6.00 89.00 -37.89 54 20 \w -3.00 31.00 0.50 30.00 -- -6.00 23.00 156.17 68 21 \w -21.00 19.00 0.50 30.00 -- -6.00 17.00 76.24 80 22 \w -10.00 19.00 0.50 30.00 -- -6.00 21.00 -64.67 58 23 \w -4.00 25.00 0.50 30.00 -- -6.00 93.00 157.47 58 24 \w 3.00 31.00 0.50 30.00 -- -6.00 26.00 -37.64 56 25 \w -19.00 7.00 0.50 30.00 -- -6.00 15.00 -77.43 52 ; _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'ROD, Synergy Custom system, HyPix-Arc 150' _diffrn_measurement_method '\w scans' _diffrn_orient_matrix_type 'CrysAlisPro convention (1999,Acta A55,543-557)' _diffrn_orient_matrix_UB_11 0.0163643000 _diffrn_orient_matrix_UB_12 0.1826672000 _diffrn_orient_matrix_UB_13 0.0063351000 _diffrn_orient_matrix_UB_21 -0.1768584000 _diffrn_orient_matrix_UB_22 0.0099036000 _diffrn_orient_matrix_UB_23 0.0157416000 _diffrn_orient_matrix_UB_31 0.0502519000 _diffrn_orient_matrix_UB_32 -0.0246448000 _diffrn_orient_matrix_UB_33 0.0533343000 _diffrn_radiation_monochromator mirror _diffrn_radiation_probe x-ray _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_source 'Rotating-anode X-ray tube' _diffrn_source_type 'Rigaku (Mo) X-ray Source' _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_full . _reflns_Friedel_fraction_max . _reflns_number_gt 162 _reflns_number_total 169 _reflns_special_details ; Reflections were merged by SHELXL according to the crystal class for the calculation of statistics and refinement. _reflns_Friedel_fraction is defined as the number of unique Friedel pairs measured divided by the number that would be possible theoretically, ignoring centric projections and systematic absences. ; _reflns_threshold_expression 'I > 2\s(I)' _computing_cell_refinement 'CrysAlisPro 1.171.42.30a (Rigaku OD, 2021)' _computing_data_collection 'CrysAlisPro 1.171.42.30a (Rigaku OD, 2021)' _computing_data_reduction 'CrysAlisPro 1.171.42.30a (Rigaku OD, 2021)' _computing_molecular_graphics 'Olex2 1.5-ac5-023 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.5-ac5-023 (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL 2018/3 (Sheldrick, 2015)' _computing_structure_solution 'SHELXT (Sheldrick, 2015)' _refine_diff_density_max 0.544 _refine_diff_density_min -0.574 _refine_diff_density_rms 0.101 _refine_ls_extinction_coef 0.0011(2) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_extinction_method 'SHELXL-2018/3 (Sheldrick 2018)' _refine_ls_goodness_of_fit_ref 1.331 _refine_ls_hydrogen_treatment undef _refine_ls_matrix_type full _refine_ls_number_parameters 13 _refine_ls_number_reflns 169 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0078 _refine_ls_R_factor_gt 0.0068 _refine_ls_restrained_S_all 1.331 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0030P)^2^+0.2374P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0144 _refine_ls_wR_factor_ref 0.0147 _refine_special_details ? _olex2_refinement_description ; 1. Shared sites {Sr01, La01} 2. Uiso/Uaniso restraints and constraints Uanis(Sr01) = Uanis(La01) 3. Others Fixed Sof: Sr01(0.0625) La01(0.0625) ; _atom_sites_solution_hydrogens . _atom_sites_solution_primary dual _atom_sites_solution_secondary ? 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_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Sr01 Sr 0.000000 0.000000 0.35857(2) 0.00628(5) Uani 0.5 8 d S T P . . La01 La 0.000000 0.000000 0.35857(2) 0.00628(5) Uani 0.5 8 d S T P . . Ga01 Ga 0.000000 0.000000 0.000000 0.00719(8) Uani 1 16 d S T P . . O01 O 0.000000 0.500000 0.000000 0.0078(3) Uani 1 8 d S T P . . O02 O 0.000000 0.000000 0.16716(17) 0.0149(4) Uani 1 8 d S T P . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Sr01 0.00674(6) 0.00674(6) 0.00537(8) 0.000 0.000 0.000 La01 0.00674(6) 0.00674(6) 0.00537(8) 0.000 0.000 0.000 Ga01 0.00338(10) 0.00338(10) 0.0148(2) 0.000 0.000 0.000 O01 0.0081(7) 0.0038(7) 0.0114(9) 0.000 0.000 0.000 O02 0.0175(6) 0.0175(6) 0.0097(9) 0.000 0.000 0.000 _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Sr01 Ga01 3.25505(13) 9_455 ? Sr01 Ga01 3.25505(13) 9_445 ? Sr01 Ga01 3.25505(13) 9 ? Sr01 O01 2.62765(14) 9_545 ? Sr01 O01 2.62765(14) 9_445 ? Sr01 O01 2.62765(14) 11 ? Sr01 O01 2.62765(14) 11_545 ? Sr01 O02 2.7364(3) 25_455 ? Sr01 O02 2.7364(3) 25_445 ? Sr01 O02 2.7364(3) 25_545 ? Sr01 O02 2.426(2) . ? Sr01 O02 2.7364(3) 25 ? Ga01 O01 1.92115(5) 3_655 ? Ga01 O01 1.92115(5) 3 ? Ga01 O01 1.92115(5) 1_545 ? Ga01 O01 1.92115(5) . ? Ga01 O02 2.119(2) 17 ? Ga01 O02 2.119(2) . ? 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 Ga01 Sr01 Ga01 72.343(3) 9 9_455 ? Ga01 Sr01 Ga01 72.343(3) 9_445 9_455 ? Ga01 Sr01 Ga01 113.164(6) 9 9_445 ? O01 Sr01 Ga01 36.172(2) 9_445 9_445 ? O01 Sr01 Ga01 36.172(2) 9_445 9_455 ? O01 Sr01 Ga01 36.172(2) 11_545 9_445 ? O01 Sr01 Ga01 36.172(2) 11 9_455 ? O01 Sr01 Ga01 36.172(2) 11 9 ? O01 Sr01 Ga01 36.172(2) 9_545 9 ? O01 Sr01 Ga01 93.198(5) 11_545 9 ? O01 Sr01 Ga01 93.198(5) 11 9_445 ? O01 Sr01 Ga01 93.198(5) 9_545 9_455 ? O01 Sr01 Ga01 93.198(5) 9_445 9 ? O01 Sr01 Ga01 93.198(5) 9_545 9_445 ? O01 Sr01 Ga01 93.198(5) 11_545 9_455 ? O01 Sr01 O01 62.261(4) 11 9_445 ? O01 Sr01 O01 93.962(7) 9_545 9_445 ? O01 Sr01 O01 62.261(4) 11 9_545 ? O01 Sr01 O01 62.261(4) 9_545 11_545 ? O01 Sr01 O01 62.261(4) 11_545 9_445 ? O01 Sr01 O01 93.962(7) 11 11_545 ? O01 Sr01 O02 126.48(3) 11_545 25_455 ? O01 Sr01 O02 126.48(3) 9_545 25_445 ? O01 Sr01 O02 64.41(4) 9_545 25_545 ? O01 Sr01 O02 126.48(3) 9_445 25 ? O01 Sr01 O02 126.48(3) 11 25_545 ? O01 Sr01 O02 126.48(3) 11_545 25 ? O01 Sr01 O02 64.41(4) 9_445 25_445 ? O01 Sr01 O02 64.41(4) 9_445 25_455 ? O01 Sr01 O02 126.48(3) 9_445 25_545 ? O01 Sr01 O02 64.41(4) 11 25 ? O01 Sr01 O02 126.48(3) 11 25_445 ? O01 Sr01 O02 64.41(4) 11_545 25_445 ? O01 Sr01 O02 64.41(4) 11_545 25_545 ? O01 Sr01 O02 64.41(4) 9_545 25 ? O01 Sr01 O02 64.41(4) 11 25_455 ? O01 Sr01 O02 126.48(3) 9_545 25_455 ? O02 Sr01 Ga01 153.43(4) 25 9_445 ? O02 Sr01 Ga01 123.418(3) . 9_455 ? O02 Sr01 Ga01 93.76(2) 25_545 9 ? O02 Sr01 Ga01 93.76(2) 25 9_455 ? O02 Sr01 Ga01 123.418(3) . 9 ? O02 Sr01 Ga01 93.76(2) 25_455 9_445 ? O02 Sr01 Ga01 40.26(4) 25_455 9_455 ? O02 Sr01 Ga01 153.43(4) 25_545 9_455 ? O02 Sr01 Ga01 40.26(4) 25 9 ? O02 Sr01 Ga01 93.76(2) 25_545 9_445 ? O02 Sr01 Ga01 123.418(3) . 9_445 ? O02 Sr01 Ga01 153.43(4) 25_445 9 ? O02 Sr01 Ga01 93.76(2) 25_445 9_455 ? O02 Sr01 Ga01 93.76(2) 25_455 9 ? O02 Sr01 Ga01 40.26(4) 25_445 9_445 ? O02 Sr01 O01 133.019(3) . 9_445 ? O02 Sr01 O01 133.019(3) . 9_545 ? O02 Sr01 O01 133.019(3) . 11_545 ? O02 Sr01 O01 133.019(3) . 11 ? O02 Sr01 O02 166.31(9) 25_455 25_545 ? O02 Sr01 O02 89.186(11) 25_445 25_545 ? O02 Sr01 O02 83.16(4) . 25_545 ? O02 Sr01 O02 83.16(4) . 25_455 ? O02 Sr01 O02 166.31(9) 25_445 25 ? O02 Sr01 O02 89.186(11) 25_445 25_455 ? O02 Sr01 O02 83.16(4) . 25_445 ? O02 Sr01 O02 89.186(11) 25 25_545 ? O02 Sr01 O02 83.16(4) . 25 ? O02 Sr01 O02 89.186(11) 25 25_455 ? Sr01 Ga01 Sr01 113.163(6) 9_454 9_544 ? Sr01 Ga01 Sr01 72.343(3) 9_444 9_454 ? Sr01 Ga01 Sr01 72.343(3) 9_444 9_544 ? Sr01 Ga01 Sr01 180.0 9_554 25_445 ? Sr01 Ga01 Sr01 107.657(3) 25_445 9_454 ? Sr01 Ga01 Sr01 66.837(6) 9_444 25_445 ? Sr01 Ga01 Sr01 72.343(3) 9_554 9_454 ? Sr01 Ga01 Sr01 180.0 9_444 25 ? Sr01 Ga01 Sr01 113.163(6) 9_444 9_554 ? Sr01 Ga01 Sr01 107.657(3) 25 9_454 ? Sr01 Ga01 Sr01 66.837(6) 25 9_554 ? Sr01 Ga01 Sr01 107.657(3) 25 9_544 ? Sr01 Ga01 Sr01 107.657(3) 25_445 9_544 ? Sr01 Ga01 Sr01 113.163(6) 25 25_445 ? Sr01 Ga01 Sr01 72.343(3) 9_554 9_544 ? O01 Ga01 Sr01 126.171(1) . 25_445 ? O01 Ga01 Sr01 53.829(2) 3 9_454 ? O01 Ga01 Sr01 126.171(1) . 9_444 ? O01 Ga01 Sr01 126.171(2) 3 9_544 ? O01 Ga01 Sr01 126.171(1) 3_655 9_444 ? O01 Ga01 Sr01 53.829(1) 3_655 25 ? O01 Ga01 Sr01 53.829(2) . 9_454 ? O01 Ga01 Sr01 53.829(2) 3 25_445 ? O01 Ga01 Sr01 126.171(2) 1_545 9_454 ? O01 Ga01 Sr01 53.829(2) . 9_554 ? O01 Ga01 Sr01 53.829(1) . 25 ? O01 Ga01 Sr01 53.829(2) 1_545 25_445 ? O01 Ga01 Sr01 126.171(1) 3_655 9_454 ? O01 Ga01 Sr01 53.829(2) 3_655 9_544 ? O01 Ga01 Sr01 53.829(2) 1_545 9_544 ? O01 Ga01 Sr01 126.171(1) 1_545 25 ? O01 Ga01 Sr01 126.171(1) 3_655 25_445 ? O01 Ga01 Sr01 126.171(1) 3 25 ? O01 Ga01 Sr01 126.171(1) 3 9_554 ? O01 Ga01 Sr01 53.829(1) 3 9_444 ? O01 Ga01 Sr01 126.171(1) 1_545 9_554 ? O01 Ga01 Sr01 53.829(1) 1_545 9_444 ? O01 Ga01 Sr01 53.829(2) 3_655 9_554 ? O01 Ga01 Sr01 126.171(1) . 9_544 ? O01 Ga01 O01 90.0 3_655 . ? O01 Ga01 O01 90.0 3_655 1_545 ? O01 Ga01 O01 180.0 . 1_545 ? O01 Ga01 O01 90.0 3 1_545 ? O01 Ga01 O01 90.0 . 3 ? O01 Ga01 O01 180.0 3_655 3 ? O01 Ga01 O02 90.0 1_545 . ? O01 Ga01 O02 90.0 . . ? O01 Ga01 O02 90.0 1_545 17 ? O01 Ga01 O02 90.0 3_655 . ? O01 Ga01 O02 90.0 3 17 ? O01 Ga01 O02 90.0 3 . ? O01 Ga01 O02 90.0 3_655 17 ? O01 Ga01 O02 90.0 . 17 ? O02 Ga01 Sr01 123.419(3) . 9_454 ? O02 Ga01 Sr01 56.581(3) . 25_445 ? O02 Ga01 Sr01 56.581(3) 17 9_454 ? O02 Ga01 Sr01 56.581(3) 17 9_554 ? O02 Ga01 Sr01 123.419(3) . 9_554 ? O02 Ga01 Sr01 123.419(3) 17 25_445 ? O02 Ga01 Sr01 56.581(3) . 25 ? O02 Ga01 Sr01 56.581(3) 17 9_544 ? O02 Ga01 Sr01 123.419(3) 17 25 ? O02 Ga01 Sr01 123.419(3) . 9_444 ? O02 Ga01 Sr01 56.581(3) 17 9_444 ? O02 Ga01 Sr01 123.419(3) . 9_544 ? O02 Ga01 O02 180.0 17 . ? Sr01 O01 Sr01 86.039(7) 25 9_554 ? Sr01 O01 Sr01 93.961(7) 25 25_455 ? Sr01 O01 Sr01 86.039(7) 9_454 25_455 ? Sr01 O01 Sr01 180.0 9_454 25 ? Sr01 O01 Sr01 180.0 9_554 25_455 ? Sr01 O01 Sr01 93.961(7) 9_454 9_554 ? Ga01 O01 Sr01 90.0 1_565 9_454 ? Ga01 O01 Sr01 90.0 1_565 25_455 ? Ga01 O01 Sr01 90.0 . 9_554 ? Ga01 O01 Sr01 90.0 . 9_454 ? Ga01 O01 Sr01 90.0 . 25 ? Ga01 O01 Sr01 90.0 . 25_455 ? Ga01 O01 Sr01 90.0 1_565 9_554 ? Ga01 O01 Sr01 90.0 1_565 25 ? Ga01 O01 Ga01 180.0 1_565 . ? Sr01 O02 Sr01 96.84(4) . 25_455 ? Sr01 O02 Sr01 166.31(9) 25_545 25_455 ? Sr01 O02 Sr01 166.31(9) 25_445 25 ? Sr01 O02 Sr01 89.187(11) 25_445 25_545 ? Sr01 O02 Sr01 89.187(11) 25 25_545 ? Sr01 O02 Sr01 96.84(4) . 25_445 ? Sr01 O02 Sr01 89.187(11) 25 25_455 ? Sr01 O02 Sr01 96.84(4) . 25_545 ? Sr01 O02 Sr01 96.84(4) . 25 ? Sr01 O02 Sr01 89.187(11) 25_445 25_455 ? Ga01 O02 Sr01 83.16(4) . 25_455 ? Ga01 O02 Sr01 83.16(4) . 25_545 ? Ga01 O02 Sr01 83.16(4) . 25_445 ? Ga01 O02 Sr01 180.0 . . ? Ga01 O02 Sr01 83.16(4) . 25 ? _shelx_res_file ; TITL z00250120301r_pl_inc_mask_om75_bkg1_a.res in I4/mmm z00250120301r_pl_inc_mask_om75_bkg1.res created by SHELXL-2018/3 at 15:48:21 on 21-Jul-2022 REM Old TITL z00250120301r_pl_inc_mask_om75_bkg1 in I4/mmm #139 REM SHELXT solution in I4/mmm: R1 0.038, Rweak 0.016, Alpha 0.011 REM 0.000 for 0 systematic absences, Orientation as input REM Formula found by SHELXT: O4 Sr La2 CELL 0.71073 3.8423 3.8423 12.6752 90 90 90 ZERR 2 0.0001 0.0001 0.0005 0 0 0 LATT 2 SYMM -X,-Y,+Z SYMM -Y,+X,+Z SYMM +Y,-X,+Z SYMM -X,+Y,-Z SYMM +X,-Y,-Z SYMM +Y,+X,-Z SYMM -Y,-X,-Z SFAC Ga La O Sr UNIT 2 2 8 2 EADP Sr01 La01 EXYZ Sr01 La01 L.S. 50 PLAN 5 list 4 fmap 2 acta REM REM REM WGHT 0.003000 0.237400 EXTI 0.001147 FVAR 0.30529 SR01 4 0.000000 0.000000 0.358567 10.06250 0.00674 0.00674 = 0.00537 0.00000 0.00000 0.00000 LA01 2 0.000000 0.000000 0.358567 10.06250 0.00674 0.00674 = 0.00537 0.00000 0.00000 0.00000 GA01 1 0.000000 0.000000 0.000000 10.06250 0.00338 0.00338 = 0.01482 0.00000 0.00000 0.00000 O01 3 0.000000 0.500000 0.000000 10.12500 0.00813 0.00380 = 0.01138 0.00000 0.00000 0.00000 O02 3 0.000000 0.000000 0.167160 10.12500 0.01751 0.01751 = 0.00974 0.00000 0.00000 0.00000 HKLF 4 REM z00250120301r_pl_inc_mask_om75_bkg1_a.res in I4/mmm REM wR2 = 0.0147, GooF = S = 1.331, Restrained GooF = 1.331 for all data REM R1 = 0.0068 for 162 Fo > 4sig(Fo) and 0.0078 for all 169 data REM 13 parameters refined using 0 restraints END WGHT 0.0030 0.2374 REM Highest difference peak 0.544, deepest hole -0.574, 1-sigma level 0.101 Q1 1 0.0000 0.0000 0.4276 10.12500 0.05 0.54 Q2 1 0.0000 0.1645 0.3892 10.50000 0.05 0.35 Q3 1 0.0000 0.5000 0.0681 10.25000 0.05 0.33 Q4 1 0.0000 0.1128 0.3156 10.50000 0.05 0.31 Q5 1 -0.1186 0.3874 0.0339 11.00000 0.05 0.26 ; _shelx_res_checksum 74114 _shelx_hkl_file ; 0 0 -2 146.596 2.89666 2 0 0 2 152.054 2.76909 17 0 0 -2 147.068 2.71287 17 0 0 -2 147.802 2.73241 10 0 0 2 145.118 2.63090 4 0 0 4 562.180 8.55791 4 0 0 -4 569.661 8.79034 10 0 0 -4 577.020 9.28087 2 0 0 -4 550.315 8.76600 1 0 0 -4 573.661 8.73391 17 0 0 4 563.766 8.84089 17 0 0 -4 551.284 9.03165 20 0 0 6 2488.44 30.8579 11 0 0 -6 2459.93 32.7455 1 0 0 6 2441.89 32.7982 17 0 0 6 2433.89 32.3754 4 0 0 6 2491.43 31.9276 21 0 0 -6 2428.88 33.1829 20 0 0 -6 2426.39 33.5149 2 0 0 8 1433.59 18.5980 11 0 0 8 1477.36 20.2083 21 0 0 -8 1456.71 21.1773 1 0 0 -8 1405.29 22.2105 2 0 0 8 1438.04 20.7630 4 0 0 -8 1419.69 21.5918 20 0 0 -10 252.115 6.14357 7 0 0 -10 267.280 8.04823 13 0 0 10 251.376 5.55764 5 0 0 -10 264.622 6.92436 20 0 0 10 254.407 6.25672 4 0 0 10 252.200 5.69197 21 0 0 -10 255.527 6.44664 1 0 0 -10 258.674 5.32248 12 0 0 12 11.9530 1.63972 5 0 0 12 12.8831 1.76537 21 0 0 -12 14.4012 4.74332 16 0 0 -12 14.8309 2.25480 1 0 0 -12 11.5585 1.89771 7 0 0 -12 13.5923 2.83095 19 0 0 -12 12.9848 1.27486 12 0 0 -12 19.2572 3.59550 3 0 0 -14 985.145 20.3325 13 0 0 -14 1005.52 20.1731 19 0 0 -14 953.118 15.9409 1 0 0 -14 1014.04 22.2420 3 0 0 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-6 3 320.581 13.9501 4 6 1 -3 359.849 16.7939 18 6 -1 -3 321.703 14.6561 1 6 -1 -3 317.922 15.1778 18 6 1 3 285.125 14.9320 18 -6 -1 3 293.866 15.1436 17 -6 1 3 325.022 15.7613 17 1 -6 -3 305.180 15.2596 17 1 -6 3 326.695 13.9435 17 -1 6 3 335.252 19.7279 2 6 -1 -3 319.461 18.0775 2 -6 -1 3 307.863 20.3516 16 -6 1 3 298.079 14.6809 15 -6 1 -3 325.376 15.9779 15 1 -6 3 327.478 15.5529 7 -1 -6 -3 316.317 15.5431 7 6 1 -3 290.265 14.5881 7 -6 -1 3 317.839 14.2194 14 -1 -6 3 325.111 16.0987 7 -1 6 3 309.322 15.6832 13 1 6 -3 299.369 13.6520 13 1 6 3 306.178 14.9499 13 1 6 -3 328.228 15.8641 25 6 1 -3 297.712 16.0425 6 6 1 3 319.772 15.8950 6 1 -6 -3 324.662 16.7242 12 1 -6 3 363.592 17.6232 12 1 -6 -3 321.713 16.0178 23 -1 -6 -3 301.380 14.9337 23 1 -6 3 336.780 16.5663 23 -1 -6 3 305.659 15.6926 23 -1 6 3 323.320 15.6679 11 -1 6 -3 307.601 14.1752 11 -1 6 3 311.882 15.2728 22 6 -1 -3 316.525 16.5524 22 -1 6 -3 313.703 15.6663 22 6 -1 3 314.715 15.9952 22 1 6 3 311.447 15.2332 22 -1 -6 3 338.313 15.9044 1 -6 -1 -3 316.056 15.7383 11 1 6 3 318.359 15.9844 11 -6 -1 3 324.930 15.8726 11 1 6 -3 325.932 14.9584 11 -6 1 -3 301.959 15.6372 11 -1 6 3 309.659 16.5685 21 -6 1 3 321.532 15.6674 4 1 -6 -3 307.651 14.5266 4 1 6 3 316.706 16.1936 19 6 1 -3 347.302 17.9030 2 -6 -1 -3 304.279 13.4291 10 -6 -1 3 328.349 16.2689 10 1 6 5 67.2677 8.91038 19 -6 -1 5 75.2426 9.51776 10 6 1 -5 78.5883 9.19570 18 6 -1 -5 70.9987 7.98476 18 -6 -1 5 98.0058 10.0181 17 1 -6 -5 88.3850 9.44787 17 -6 1 5 73.0430 9.63775 17 -1 -6 -5 83.6403 9.36056 17 -6 1 5 83.5373 9.08796 4 -6 -1 5 84.8689 13.2700 16 6 1 5 85.2310 10.9025 8 -1 -6 5 85.9177 7.59223 4 -6 1 -5 81.1078 8.96296 15 -6 -1 5 93.1325 8.83592 14 6 1 -5 115.978 12.3308 2 1 6 -5 100.630 8.53700 13 1 -6 5 76.4321 8.85321 7 -1 -6 -5 100.540 9.43864 7 6 1 -5 87.2061 9.44085 7 -1 -6 5 77.1696 9.41514 7 -1 6 5 82.8943 9.02509 13 1 6 5 77.9120 9.08551 13 -1 6 5 105.701 12.8577 2 6 -1 -5 79.8498 11.0205 2 -1 -6 5 70.6152 8.70016 1 6 1 -5 74.4513 9.36706 6 6 1 5 84.2066 9.28391 6 1 -6 -5 91.2310 9.93368 12 1 -6 5 83.2369 9.75864 12 -1 -6 -5 73.9490 8.50418 23 1 -6 5 91.8719 9.43577 23 6 -1 5 102.275 9.71982 22 -1 6 5 87.5756 8.76077 22 6 -1 -5 89.0591 9.85699 22 1 6 5 85.4323 8.74099 22 1 6 -5 101.079 8.68667 11 -1 6 5 92.4145 9.47026 11 -1 6 -5 84.1702 7.66042 11 -1 6 5 86.5670 10.9345 21 -6 -1 -5 90.3412 9.47615 11 1 6 5 73.4769 8.95143 11 -6 -1 5 84.3632 9.33666 11 -6 1 -5 97.3957 9.58148 11 6 -1 -5 88.4523 9.09912 1 -6 2 0 468.094 19.3807 9 6 2 0 455.393 18.5779 18 -2 6 0 469.520 21.5410 2 2 -6 0 452.443 17.1618 17 6 -2 0 453.535 16.5365 1 -6 2 0 448.803 17.5199 17 -6 -2 0 451.050 22.7893 16 -6 2 0 469.454 18.8546 15 6 2 0 457.558 17.0746 7 -6 -2 0 482.462 19.0601 14 -2 -6 0 430.728 19.0763 7 2 6 0 461.214 17.1075 13 6 2 0 447.938 19.3028 6 2 -6 0 458.897 19.6034 12 6 2 0 444.418 18.5394 12 6 2 0 446.827 19.1839 24 2 -6 0 482.387 19.3389 23 -2 -6 0 467.385 18.0865 23 -2 6 0 510.116 19.2921 11 -6 -2 0 447.423 18.9613 11 6 -2 0 441.866 19.6342 22 2 6 0 459.245 19.0150 11 -2 -6 0 456.463 18.8666 1 -2 6 0 466.494 19.2347 21 6 2 0 450.001 18.7419 2 -6 -2 0 472.556 18.3758 10 -6 2 0 439.127 17.2011 4 2 6 0 444.205 19.0531 19 -6 -2 -2 12.2286 5.78428 10 -6 -2 2 11.4429 6.34460 10 2 6 2 11.3346 6.65954 19 6 2 -2 2.75345 5.65094 18 6 2 2 3.81246 5.48031 18 -6 2 -2 2.27097 5.85260 9 -6 2 2 10.1697 6.45353 9 2 -6 -2 14.1307 6.14869 17 -6 2 2 15.1066 6.72591 17 6 -2 -2 10.1334 5.62244 1 -6 -2 2 9.30432 8.74926 16 -6 2 2 10.7520 6.00450 4 -6 -2 -2 18.0943 8.40142 16 -6 2 -2 8.51132 5.34470 4 6 2 2-1.89698 8.64863 8 6 2 2 5.20956 5.89463 2 6 2 -2 15.0865 6.58094 2 -6 2 2 13.2126 5.58106 15 -6 2 -2 13.5695 5.80293 15 -2 -6 2 19.2993 6.59514 4 -6 -2 2-3.37150 5.97335 14 6 2 -2 17.0952 5.89918 7 -2 6 2 3.01589 8.50303 2 -2 -6 -2 5.04424 6.33727 7 -2 -6 2 10.8366 6.40969 7 -2 6 -2 5.32326 7.71842 2 -2 -6 -2 5.24116 5.71417 1 2 6 -2 13.6297 5.01869 13 2 6 2 10.0197 5.77295 13 6 2 -2 14.8672 6.39752 6 6 2 2 19.6716 6.53150 6 6 2 -2 14.9082 5.91058 24 6 2 2 10.5033 5.92493 24 2 -6 -2 5.91366 6.48627 12 2 -6 2 10.3150 6.46081 12 6 2 2 5.98278 6.18631 12 6 2 -2 2.82985 5.98616 12 2 -6 -2-2.23973 5.47199 23 -2 -6 -2 7.41360 4.93987 23 2 -6 2 9.41628 5.55550 23 -2 -6 2 11.7206 5.51392 23 -2 -6 2 3.16710 5.74904 1 6 -2 -2 7.03971 6.45481 22 6 -2 2 14.6867 7.00406 22 -2 6 2 5.78281 5.55336 11 -2 6 -2 13.0214 5.71566 11 -6 -2 -2 5.46743 5.80457 11 -2 6 2 4.87917 6.33573 21 -6 -2 2 8.23375 6.28052 11 -2 6 -2-0.40041 5.75055 21 2 6 2 16.6755 6.81961 11 2 6 -2 9.71747 5.67659 11 0 0 0 0.00 0.00 0 TITL z00250120301r_pl_inc_mask_om75_bkg1 in I4/mmm REM I4/mmm (#139 in standard setting) CELL 0.71073 3.842322 3.842322 12.675243 90.0000 90.0000 90.0000 ZERR 2.00 0.000062 0.000062 0.000465 0.0000 0.0000 0.0000 LATT 2 SYMM -x,-y, z SYMM -y, x, z SYMM y,-x, z SYMM -x, y,-z SYMM x,-y,-z SYMM y, x,-z SYMM -y,-x,-z SFAC O Ga Sr La UNIT 8.00 2.00 2.00 2.00 TREF HKLF 4 END ; _shelx_hkl_checksum 94849 _olex2_submission_special_instructions 'No special instructions were received' _oxdiff_exptl_absorpt_empirical_details ; Empirical correction (ABSPACK) includes: - Absorption correction using spherical harmonics - Frame scaling - B-factor correction ; _oxdiff_exptl_absorpt_empirical_full_max 1.530 _oxdiff_exptl_absorpt_empirical_full_min 0.859