#------------------------------------------------------------------------------ #$Date: 2025-02-09 19:01:10 +0100 (Sun, 09 Feb 2025) $ #$Revision: 297647 $ #$URL: svn://www.crystallography.net/cod/cif/2/02/33/2023389.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2023389 loop_ _publ_author_name 'Nuss, J\"urgen' 'M\"uhle, Claus' 'Hayama, Kyouhei' 'Abdolazimi, Vahideh' 'Takagi, Hidenori' _publ_section_title ; Tilting structures ininverseperovskites,M3TtO (M= Ca, Sr, Ba, Eu;Tt= Si, Ge, Sn, Pb) ; _journal_issue 3 _journal_name_full 'Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials' _journal_page_first 300 _journal_page_last 312 _journal_paper_doi 10.1107/S2052520615006150 _journal_volume 71 _journal_year 2015 _chemical_formula_moiety 'Eu3 Pb O' _chemical_formula_sum 'Eu3 O Pb' _chemical_formula_weight 679.07 _space_group_crystal_system cubic _space_group_IT_number 221 _space_group_name_Hall '-P 4 2 3' _space_group_name_H-M_alt 'P m -3 m' _symmetry_cell_setting cubic _symmetry_space_group_name_H-M 'P m -3 m' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-2013 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 1 _cell_length_a 5.0910(19) _cell_length_b 5.0910(19) _cell_length_c 5.0910(19) _cell_measurement_reflns_used 932 _cell_measurement_temperature 295(2) _cell_measurement_theta_max 36.33 _cell_measurement_theta_min 4.00 _cell_volume 131.95(9) _computing_cell_refinement 'Bruker Suite (Bruker AXS, 2013)' _computing_data_collection 'Bruker Suite (Bruker AXS, 2013)' _computing_data_reduction 'Bruker Suite (Bruker AXS, 2013)' _computing_structure_refinement 'SHELXL (Sheldrick, 2008)' _computing_structure_solution 'SHELXL (Sheldrick, 2008)' _diffrn_ambient_temperature 295(2) _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 1.000 _diffrn_measurement_device_type 'SMART APEX II, Bruker AXS' _diffrn_measurement_method \wscan _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0420 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_k_max 8 _diffrn_reflns_limit_k_min -8 _diffrn_reflns_limit_l_max 8 _diffrn_reflns_limit_l_min -8 _diffrn_reflns_number 2520 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 36.320 _diffrn_reflns_theta_min 4.003 _exptl_absorpt_coefficient_mu 66.792 _exptl_absorpt_correction_T_max 0.110 _exptl_absorpt_correction_T_min 0.028 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; Sheldrick, G. M. (2012) SADABS - Bruker AXS area detector scaling and absorption, version 2012/1, University of G\"ottingen. Germany. ; _exptl_crystal_colour 'dark grey metallic' _exptl_crystal_density_diffrn 8.546 _exptl_crystal_description block _exptl_crystal_F_000 279 _exptl_crystal_size_max 0.400 _exptl_crystal_size_mid 0.080 _exptl_crystal_size_min 0.060 _refine_diff_density_max 0.949 _refine_diff_density_min -1.062 _refine_ls_extinction_coef 0.057(2) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method SHELXL _refine_ls_goodness_of_fit_ref 1.128 _refine_ls_matrix_type full _refine_ls_number_parameters 6 _refine_ls_number_reflns 93 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.128 _refine_ls_R_factor_all 0.0108 _refine_ls_R_factor_gt 0.0108 _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^)+(0.0154P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0284 _refine_ls_wR_factor_ref 0.0284 _reflns_number_gt 93 _reflns_number_total 93 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file dk5032sup1.cif _cod_data_source_block Eu3PbO_295K _cod_original_cell_volume 131.95(15) _cod_database_code 2023389 _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. ; _shelx_estimated_absorpt_t_min 0.015 _shelx_estimated_absorpt_t_max 0.108 _shelx_hkl_file ; -1 0 0 63.3470 4.57087 3 0 -1 0 56.3873 3.69339 1 0 -1 0 59.1907 6.02858 3 0 0 -1 51.6261 3.57361 1 0 0 1 49.3217 4.62514 2 0 0 1 58.7561 4.57620 3 0 1 0 52.6408 4.85276 2 1 0 0 53.4748 3.82910 1 1 0 0 50.7237 4.82068 2 -1 -1 0 206.906 14.7955 3 -1 0 -1 221.691 13.4838 3 -1 0 1 188.440 15.5087 2 -1 0 1 202.018 12.9902 3 0 -1 -1 206.197 10.8038 1 0 -1 -1 230.777 13.8516 3 0 -1 1 214.465 13.0267 2 0 -1 1 198.571 13.7959 3 0 1 -1 204.811 11.0840 1 0 1 1 196.293 13.6783 2 1 -1 0 211.536 10.9556 1 1 -1 0 209.110 14.1260 2 1 -1 0 198.221 12.9159 3 1 0 -1 192.305 11.3034 1 1 0 1 213.537 10.5206 1 1 0 1 217.555 13.5014 2 1 1 0 211.767 11.4258 1 1 1 0 231.728 13.0143 2 -1 -1 -1 9393.45 515.645 3 1 -1 1 8984.94 433.273 1 1 -1 1 8987.19 518.014 2 1 -1 1 9154.87 514.875 3 1 1 -1 9052.75 433.068 1 1 1 1 9845.96 434.201 1 1 1 1 9663.23 520.327 2 -2 0 0 9999.99 518.223 3 0 -2 0 9493.40 438.385 1 0 -2 0 8136.96 520.904 3 0 0 -2 8809.84 435.771 1 0 0 -2 9732.74 520.015 3 0 0 2 9079.36 521.652 2 0 2 0 9860.77 521.437 2 2 0 0 9990.18 437.017 1 2 0 0 9056.90 521.938 2 -2 0 -1 61.1513 4.67418 3 -2 0 1 29.8145 6.24729 2 -2 0 1 39.9827 4.10014 3 -1 -2 0 42.1122 7.37149 3 -1 2 0 48.6467 5.75228 2 0 -1 -2 47.3743 3.04377 1 0 -1 -2 42.0900 4.42296 3 0 -1 2 40.7522 4.18259 2 0 -1 2 51.6746 5.04819 3 0 1 -2 49.3007 3.67598 1 0 1 2 38.7144 4.72002 2 1 -2 0 38.1676 3.23473 1 1 -2 0 34.2573 4.43053 3 1 2 0 39.5152 3.59061 1 1 2 0 44.1405 3.24380 2 2 0 -1 34.8319 3.70637 1 2 0 1 38.3644 3.06190 1 2 0 1 41.8035 4.51366 2 -2 -1 0 41.0598 5.21167 3 -2 1 0 51.0590 3.62780 3 -1 0 -2 46.9870 4.55308 3 -1 0 2 46.0227 6.83041 2 -1 0 2 48.3182 4.16995 3 0 -2 -1 41.5752 3.24026 1 0 -2 -1 34.8406 6.50943 3 0 -2 1 48.3879 3.79714 2 0 -2 1 36.5367 6.04448 3 0 2 -1 37.3834 3.41275 1 0 2 1 40.7486 4.44986 2 1 0 -2 36.5689 3.53468 1 1 0 2 41.7941 4.39313 2 2 -1 0 40.9547 3.36875 1 2 -1 0 37.4978 5.05682 2 2 1 0 42.3994 4.09463 1 2 1 0 45.1394 4.30931 2 -2 -1 -1 197.514 12.8998 3 -2 -1 1 181.543 13.6234 2 -2 -1 1 172.830 13.0138 3 -2 1 -1 179.420 11.4724 3 -2 1 1 163.578 14.5915 2 -1 -2 -1 166.864 13.6729 3 -1 -2 1 167.138 13.9547 3 -1 -1 -2 190.828 12.5272 3 -1 -1 2 159.818 12.1964 2 -1 -1 2 160.245 12.3338 3 -1 1 -2 177.531 9.15705 1 -1 1 2 178.750 14.2554 2 -1 2 1 176.876 14.4856 2 1 -2 -1 175.510 9.59609 1 1 -2 -1 163.206 13.2128 3 1 -2 1 179.819 9.48165 1 1 -2 1 177.798 12.0217 2 1 -2 1 179.078 12.3305 3 1 -1 -2 188.688 9.63321 1 1 -1 -2 197.002 11.4482 3 1 -1 2 173.650 11.9015 2 1 -1 2 180.057 12.0905 3 1 1 -2 167.451 10.2846 1 1 1 2 168.668 8.97090 1 1 1 2 151.299 11.6901 2 1 2 -1 164.617 10.1594 1 1 2 1 172.182 9.61874 1 1 2 1 177.321 11.2093 2 2 -1 -1 179.273 9.86479 1 2 -1 1 175.696 9.25492 1 2 -1 1 175.577 12.4517 2 2 1 -1 158.798 10.4538 1 2 1 1 169.976 10.0354 1 2 1 1 181.915 11.7166 2 -2 -2 0 7799.83 478.531 3 -2 0 -2 8229.91 476.545 3 -2 0 2 8034.60 483.426 2 -2 0 2 8583.11 475.672 3 -2 2 0 8675.86 481.517 2 0 -2 -2 8667.89 399.581 1 0 -2 -2 9070.75 477.873 3 0 -2 2 8542.11 478.511 2 0 2 -2 9038.18 400.288 1 0 2 2 8359.33 479.718 2 2 -2 0 8619.06 401.391 1 2 -2 0 8688.07 475.528 3 2 0 -2 8844.70 400.620 1 2 0 2 8251.25 399.004 1 2 0 2 8711.49 479.457 2 2 2 0 9253.83 478.388 2 -2 -2 -1 51.5763 7.53480 3 -2 -2 1 47.2020 5.41606 2 -2 -2 1 43.4978 7.34294 3 -2 -1 -2 45.0545 5.04789 3 -2 -1 2 70.0938 9.32747 2 -2 -1 2 38.8149 4.73298 3 -2 1 -2 42.3716 4.47929 3 -2 1 2 37.2145 7.95298 2 -2 2 1 16.6966 5.71102 2 -1 -2 -2 40.0482 3.14832 1 -1 -2 -2 54.2473 7.18207 3 -1 -2 2 37.1855 3.74378 2 -1 -2 2 36.8971 6.38669 3 -1 2 -2 44.4472 3.28872 1 -1 2 2 35.1313 6.61321 2 1 -2 -2 43.8017 3.39181 1 1 -2 -2 60.3873 6.01026 3 1 -2 2 42.7728 4.40770 2 1 -2 2 36.8385 5.53998 3 1 2 -2 45.3168 4.20989 1 1 2 2 37.1154 4.16632 2 2 -2 -1 43.5251 3.58120 1 2 -2 -1 39.3905 3.20147 3 2 -2 1 43.4859 3.25672 1 2 -2 1 39.9398 5.71720 2 2 -2 1 43.7004 4.28691 3 2 -1 -2 42.7232 3.71842 1 2 -1 -2 50.6738 3.44550 3 2 -1 2 42.7156 2.78066 1 2 -1 2 41.4214 4.75389 2 2 1 -2 40.6962 4.85417 1 2 1 2 36.8848 3.29260 1 2 1 2 43.4560 4.48143 2 2 2 -1 59.6967 4.80871 1 2 2 1 44.8513 3.96427 2 -2 -2 -2 7331.40 405.034 3 -2 -2 2 6702.16 405.727 2 -2 -2 2 6236.73 404.168 3 -2 2 2 6481.56 409.872 2 2 -2 -2 7884.97 338.554 1 2 -2 2 7591.88 337.736 1 2 -2 2 7114.85 405.959 2 2 -2 2 7189.19 403.213 3 2 2 -2 7822.71 339.904 1 2 2 2 7572.52 338.369 1 2 2 2 7811.00 405.142 2 -3 0 0 88.2827 6.70901 3 0 -3 0 80.6767 5.36197 1 0 -3 0 74.6841 11.1847 3 0 0 -3 72.5417 4.72688 1 0 0 -3 82.4528 6.88046 3 0 0 3 79.2757 7.24773 2 0 3 0 79.6871 6.05005 2 3 0 0 73.1973 5.53716 1 3 0 0 84.3251 7.55372 2 -3 0 -1 110.515 7.99249 3 -3 0 1 110.797 10.0661 2 -3 0 1 96.8233 7.50063 3 -1 -3 0 98.0631 13.2517 3 -1 3 0 90.1919 9.21540 2 0 -1 -3 98.7503 5.65761 1 0 -1 -3 105.412 8.15241 3 0 -1 3 101.230 8.14442 2 0 -1 3 113.985 8.69384 3 0 1 -3 93.9642 6.33568 1 0 1 3 112.042 8.96181 2 1 -3 0 110.433 6.38205 1 1 -3 0 72.4089 8.41254 3 1 3 0 108.198 6.69589 1 3 0 -1 85.8926 6.75599 1 3 0 1 97.0679 6.08223 1 3 0 1 118.528 8.75800 2 0 3 -1 117.831 7.69970 2 0 3 1 99.4056 7.58131 2 1 0 -3 89.9617 6.28911 1 1 0 3 95.0528 8.08747 2 3 -1 0 109.252 6.48150 1 3 -1 0 93.8003 9.14921 2 3 1 0 86.1080 6.80871 1 3 1 0 88.8571 7.90300 2 0 -3 -1 97.4979 6.19789 1 0 -3 -1 103.159 11.3138 3 0 -3 1 83.8271 9.59992 3 0 3 -1 94.8966 6.42317 1 -1 0 -3 104.744 8.28479 3 -1 0 3 92.7093 9.36423 2 -1 0 3 108.060 7.86186 3 -3 1 0 115.986 7.05109 3 -3 -1 0 103.636 8.73106 3 1 -3 1 7600.42 409.841 2 1 -3 1 7666.97 341.498 1 1 3 -1 7582.26 342.184 1 1 3 1 7241.69 341.642 1 1 3 1 7398.42 409.008 2 1 -1 3 7371.60 409.515 2 1 -1 3 6955.37 407.314 3 1 1 -3 7751.21 342.051 1 1 1 3 7439.56 409.752 2 3 -1 -1 7512.84 341.968 1 3 -1 1 7246.93 341.131 1 3 -1 1 6967.96 410.245 2 3 1 -1 8006.17 342.660 1 3 1 1 7615.28 342.060 1 3 1 1 7431.29 409.360 2 1 -1 -3 7854.35 341.339 1 1 -1 -3 7973.15 406.738 3 -3 -1 -1 7363.56 407.930 3 -3 -1 1 7098.42 410.807 2 -3 -1 1 7016.01 407.485 3 -3 1 -1 7741.54 406.333 3 -3 1 1 7064.87 412.461 2 -1 -3 -1 6726.93 410.502 3 -1 -3 1 6872.19 410.497 3 -1 -1 -3 7676.64 340.342 1 -1 -1 -3 7453.23 407.541 3 -1 -1 3 6941.29 410.144 2 -1 -1 3 6881.43 407.578 3 -1 1 -3 7189.52 340.898 1 -1 1 3 6523.20 411.659 2 -1 3 1 7601.96 411.752 2 1 -3 -1 7397.40 341.466 1 1 -3 -1 6394.91 409.495 3 3 0 -2 62.1119 5.46910 1 3 0 2 72.7204 4.14907 1 3 0 2 70.2294 6.69333 2 0 -2 -3 74.9370 7.01568 3 0 -2 3 70.3300 6.00586 2 0 -2 3 65.4086 7.42925 3 0 2 -3 65.9060 5.22147 1 0 2 3 73.7610 7.22381 2 2 -3 0 67.1338 4.83216 1 2 -3 0 67.5503 5.87653 3 2 3 0 71.2801 5.59490 1 2 3 0 71.5625 4.85574 2 -3 0 -2 76.8476 6.56921 3 -3 0 2 60.9718 9.96802 2 -3 0 2 64.6077 5.19580 3 -2 -3 0 65.9296 9.88932 3 -2 3 0 61.9372 8.98344 2 0 -2 -3 72.8042 4.44953 1 3 -2 0 66.3795 9.18753 2 3 2 0 62.1536 5.71365 1 3 2 0 67.6612 5.83106 2 0 -3 -2 66.6770 4.69748 1 0 -3 -2 76.2337 10.2220 3 0 -3 2 68.9258 5.42100 2 0 -3 2 54.0946 8.43884 3 0 3 -2 69.9750 5.12060 1 0 3 2 65.8393 6.31347 2 2 0 -3 61.3464 5.25233 1 2 0 3 72.5662 6.66075 2 3 -2 0 64.5030 4.85519 1 -2 0 3 79.1570 5.91453 3 -2 0 3 71.7175 10.3539 2 -3 -2 0 71.9415 7.86169 3 -3 2 0 76.6670 5.03597 3 -2 0 -3 80.0441 6.89124 3 -1 2 3 96.6666 10.0942 2 -2 1 -3 98.5122 8.53340 3 3 2 1 98.2743 7.27509 1 1 -3 -2 109.466 11.0175 3 -2 -1 3 108.883 10.5010 2 2 -3 1 111.390 6.51233 1 2 -3 1 100.324 9.15060 2 2 -3 1 96.0493 8.13589 3 2 3 -1 96.8932 7.40460 1 -3 -2 1 106.086 9.78529 3 -1 -3 2 105.955 6.63124 2 -1 -3 2 91.9952 9.94838 3 3 -1 2 100.097 5.78612 1 3 -1 2 99.9007 8.86832 2 3 1 -2 84.5512 7.01357 1 -2 1 -3 103.671 5.53103 1 -3 -1 -2 114.315 9.26508 3 2 1 3 107.638 8.54077 2 3 -2 -1 97.4480 6.69296 1 1 -2 3 107.717 8.32235 2 1 -2 3 113.579 9.31827 3 1 2 -3 103.627 7.40674 1 -1 3 -2 108.528 6.55691 1 -3 1 2 87.9148 12.6950 2 -2 -3 -1 100.627 10.8303 3 -3 2 -1 120.340 7.71837 3 -2 3 1 74.0888 11.4109 2 -1 -2 -3 111.307 5.94983 1 -1 -2 -3 105.627 9.35502 3 2 -1 -3 106.617 6.87766 1 2 -1 -3 116.167 7.51145 3 1 -3 -2 103.552 6.50481 1 3 2 1 109.412 7.91792 2 -2 -1 3 115.314 8.83909 3 1 3 2 105.849 6.49373 1 -3 -2 1 101.177 9.08135 2 1 3 2 113.742 7.90068 2 -2 -3 1 92.3511 10.4370 3 -3 2 1 93.9741 12.6799 2 3 1 2 103.954 8.32895 2 2 3 1 102.823 6.97590 1 -3 1 -2 121.318 8.45069 3 3 1 2 86.7624 6.14102 1 -1 2 -3 119.906 6.58393 1 -2 1 3 113.758 12.1352 2 -1 -3 -2 103.051 10.6443 3 2 3 1 112.732 7.20528 2 3 -1 -2 107.365 7.18322 1 -3 -1 2 94.9913 8.14282 3 -1 3 2 99.7615 9.69677 2 -2 -1 -3 116.973 9.32014 3 2 -3 -1 109.546 6.75185 1 1 -3 2 101.323 8.12303 2 1 3 -2 97.7156 7.20381 1 -3 -2 -1 102.253 10.0586 3 2 -3 -1 81.9835 7.26984 3 -1 -2 3 95.8979 8.01313 2 -1 -2 3 90.7554 9.50959 3 2 -1 3 107.391 8.66721 2 2 1 -3 104.881 7.12874 1 1 -2 -3 99.0698 6.31874 1 1 -2 -3 110.540 8.77971 3 3 -2 1 112.529 6.45640 1 3 -2 1 111.139 9.69359 2 3 2 -1 90.7594 7.47553 1 1 2 3 97.9404 8.37609 2 -3 -1 2 97.9433 10.8888 2 -3 -2 -2 64.0799 8.51013 3 -3 -2 2 66.0724 8.75994 2 -3 -2 2 64.5229 7.85787 3 -3 2 -2 64.8772 5.70112 3 -3 2 2 52.3550 9.87350 2 -2 -3 -2 73.5495 9.91292 3 -2 -3 2 55.7315 8.26077 3 -2 -2 -3 62.4884 8.27090 3 -2 -2 3 62.5323 6.72920 2 -2 -2 3 65.3731 8.29419 3 -2 2 -3 57.1004 3.92980 1 -2 2 3 59.5430 10.2094 2 -2 3 2 51.2379 9.21302 2 2 -3 -2 56.3128 4.62333 1 2 -3 -2 57.9219 5.71927 3 2 -3 2 58.2159 4.26671 1 2 -3 2 60.5172 6.30202 2 2 -3 2 64.8878 6.42159 3 2 -2 -3 56.2786 4.57553 1 2 -2 -3 65.8792 6.29936 3 2 -2 3 59.5019 6.15865 2 2 -2 3 65.1161 6.36283 3 2 2 -3 63.3942 5.56510 1 2 2 3 63.6930 4.23859 1 2 2 3 59.7470 5.81623 2 2 3 -2 47.7892 5.73314 1 2 3 2 55.5056 4.57003 1 2 3 2 57.3071 5.09416 2 3 -2 -2 58.4532 4.83713 1 3 -2 2 60.2841 4.00304 1 3 -2 2 59.8539 6.62873 2 3 2 -2 56.2897 6.22614 1 3 2 2 65.3053 5.21055 1 3 2 2 58.2234 5.50050 2 -3 -3 0 48.6356 8.26466 3 -3 0 -3 75.5660 6.98612 3 -3 0 3 79.4286 12.1519 2 -3 0 3 68.2382 5.40879 3 -3 3 0 49.1319 8.60847 2 0 -3 -3 69.4680 4.71282 1 0 -3 -3 72.6462 9.89825 3 0 -3 3 64.2328 5.72441 2 0 -3 3 64.2747 9.60139 3 0 3 -3 72.4775 5.52675 1 0 3 3 70.9308 7.09761 2 3 -3 0 75.2507 5.23743 1 3 -3 0 76.8574 5.47592 3 3 0 -3 61.7139 5.56684 1 3 0 3 65.5772 6.80502 2 3 3 0 71.5794 6.15286 1 3 3 0 70.7171 5.61044 2 -3 -3 -1 5535.59 308.439 3 -3 -3 1 5307.61 307.490 3 -3 -1 -3 5438.50 305.828 3 -3 -1 3 4994.20 310.036 2 -3 -1 3 5255.06 304.561 3 -3 1 -3 5248.15 305.001 3 -3 1 3 5410.09 312.273 2 -3 3 1 5252.94 311.019 2 -1 -3 -3 5507.79 255.168 1 -1 -3 -3 5487.69 307.636 3 -1 -3 3 5377.58 305.204 2 -1 3 -3 5266.12 255.453 1 -1 3 3 5984.62 309.407 2 1 -3 -3 5784.58 255.535 1 1 -3 -3 5910.08 308.008 3 1 -3 3 5371.58 306.382 2 1 -3 3 5171.73 306.747 3 1 3 -3 5532.32 256.777 1 1 3 3 5351.01 306.441 2 3 -3 -1 5702.17 255.914 1 3 -3 1 5322.82 255.363 1 3 -3 1 5388.05 308.545 2 3 -3 1 5776.52 304.157 3 3 -1 -3 5430.84 256.344 1 3 -1 3 5375.34 307.419 2 3 1 -3 5637.97 256.616 1 3 1 3 5461.87 306.809 2 3 3 -1 5650.12 257.461 1 3 3 1 5320.44 256.618 1 3 3 1 5747.87 305.491 2 -3 -3 -2 78.2975 10.5223 3 -3 -3 2 72.0887 9.03514 3 -3 -2 -3 63.8722 8.59743 3 -3 -2 3 73.1750 9.26562 2 -3 -2 3 60.6584 7.72284 3 -3 2 -3 71.3030 6.76978 3 -3 2 3 69.2521 11.6121 2 -3 3 2 80.6988 12.9938 2 -2 -3 -3 72.4193 9.85252 3 -2 -3 3 65.4630 9.36451 3 -2 3 -3 64.7678 4.65633 1 -2 3 3 85.4017 11.6033 2 2 -3 -3 64.1289 5.04980 1 2 -3 3 59.5115 7.47707 2 2 -3 3 69.6177 7.21737 3 2 3 -3 66.5223 7.06751 1 2 3 3 68.5120 4.93050 1 2 3 3 63.9529 6.07801 2 3 -3 -2 70.0457 5.38667 1 3 -3 2 68.4308 4.68937 1 3 -3 2 60.1994 8.21208 2 3 -3 2 69.6264 6.39815 3 3 -2 -3 69.6674 5.49332 1 3 -2 3 62.6451 4.09919 1 3 -2 3 77.7881 7.42198 2 3 2 -3 73.0906 5.97172 1 3 2 3 72.1807 6.46920 2 3 3 -2 70.7613 7.53574 1 3 3 2 72.4884 5.67603 1 3 3 2 69.9082 5.87827 2 -3 -3 -3 3988.18 232.599 3 -3 -3 3 3923.57 230.600 3 -3 3 -3 4232.67 230.072 3 -3 3 3 4115.76 236.292 2 3 -3 -3 4240.38 192.634 1 3 -3 3 3833.13 191.207 1 3 -3 3 4035.41 231.803 2 3 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1 -1 0 8 7.76194 6.66244 2 0 -8 -1 2.34444 5.50054 3 0 -8 1 0.87512 5.35708 3 -1 0 -8 2.27404 4.28577 3 -8 1 0 4.90188 4.43547 2 -8 -1 0 9.07604 5.02754 2 1 8 1 107.392 10.4781 1 1 8 -1 83.3962 9.46465 1 1 -8 1 140.835 18.9201 3 1 -1 8 75.7305 13.0521 2 1 1 8 88.9464 14.2929 2 8 -1 -1 71.9874 9.10238 1 8 1 -1 85.4093 9.29884 1 -1 8 -1 94.2377 9.61642 1 -1 8 1 93.3945 9.27338 1 -8 -1 -1 79.9495 11.9157 2 -8 -1 1 101.854 12.7500 2 -8 1 -1 80.1803 12.7793 2 -8 1 1 94.4953 13.3939 2 -1 -8 -1 138.854 18.5259 3 -1 -8 1 127.527 17.8010 3 -1 -1 -8 74.9707 12.3282 3 -1 -1 8 101.968 16.2625 2 -1 1 -8 89.7561 13.1004 3 -1 1 8 109.209 17.6255 2 -2 8 0 1147.11 56.3580 1 0 -2 8 960.595 69.7071 2 0 2 -8 1046.84 68.3157 3 0 2 8 1115.94 72.1730 2 2 8 0 1078.12 56.6294 1 8 0 -2 1094.25 56.0665 1 8 0 2 1022.02 68.1205 2 -8 0 2 1221.12 69.3219 2 -2 -8 0 1286.65 72.4798 3 0 8 -2 1090.83 56.1721 1 0 8 2 1124.07 56.2160 1 2 0 8 1115.38 70.6893 2 8 -2 0 1067.26 57.1057 1 -2 0 8 1057.02 72.9981 2 -8 2 0 1179.40 71.7920 2 -2 0 -8 1052.52 69.5819 3 -2 8 1 4.85577 2.89385 1 1 -2 8 1.09007 4.83939 2 1 2 -8 10.0688 4.79221 3 1 8 2 5.02914 2.94584 1 2 8 -1 10.5457 3.78874 1 -1 8 -2 8.21773 3.20635 1 -2 1 -8 8.22477 5.60772 3 8 1 -2 3.13553 2.46872 1 8 -2 -1 4.63655 3.16164 1 -1 -2 -8 6.13629 5.27945 3 -2 -8 -1 0.59702 4.51768 3 -1 2 8 2.39958 5.68275 2 -2 -1 8 6.93761 5.95950 2 -8 1 2 7.40677 4.85351 2 -8 2 -1 11.8192 6.17211 2 2 1 8 3.57967 4.49120 2 -1 -8 2 14.6667 7.97211 3 1 2 8 3.84265 4.86892 2 -8 2 1 7.39973 4.85347 2 -2 -1 -8 10.1258 5.50055 3 -8 1 -2 2.60346 4.59930 2 8 -1 -2 6.38394 3.36638 1 -2 1 8 3.60392 6.29175 2 -1 -8 -2 4.11163 6.25315 3 8 1 2 7.11352 3.99383 2 2 8 1 11.0068 3.60982 1 -1 8 2 6.53107 3.15363 1 1 -8 2 7.62771 6.87010 3 1 8 -2 3.08218 2.71158 1 -1 2 -8 -1.2936 3.79206 3 2 -1 8 2.80908 4.62327 2 -2 -8 1 3.61362 5.00443 3 -2 8 -1 6.39497 2.99269 1 8 2 -1 7.38155 3.14370 1 -2 -8 -2 937.674 63.4311 3 -2 -8 2 1188.46 66.2045 3 -2 2 -8 929.316 62.3042 3 -2 8 -2 971.288 49.6357 1 -2 8 2 955.798 49.4368 1 2 8 -2 906.828 49.9772 1 2 8 2 912.166 49.6265 1 0 0 0 0.00 0.00 0 ; _shelx_hkl_checksum 26401 _shelx_res_file ; TITL abd2_0m in Pm-3m CELL 0.71073 5.09100 5.09100 5.09100 90.0000 90.0000 90.0000 ZERR 1.00 0.00190 0.00190 0.00190 0.0000 0.0000 0.0000 LATT 1 SYMM -X, -Y, Z SYMM -X, Y, -Z SYMM X, -Y, -Z SYMM Z, X, Y SYMM Z, -X, -Y SYMM -Z, -X, Y SYMM -Z, X, -Y SYMM Y, Z, X SYMM -Y, Z, -X SYMM Y, -Z, -X SYMM -Y, -Z, X SYMM Y, X, -Z SYMM -Y, -X, -Z SYMM Y, -X, Z SYMM -Y, X, Z SYMM X, Z, -Y SYMM -X, Z, Y SYMM -X, -Z, -Y SYMM X, -Z, Y SYMM Z, Y, -X SYMM Z, -Y, X SYMM -Z, Y, X SYMM -Z, -Y, -X SFAC O EU PB UNIT 1 3 1 TEMP 25 SIZE 0.06 0.08 0.40 ACTA L.S. 4 BOND FMAP 2 PLAN 20 WGHT 0.015400 EXTI 0.057067 FVAR 0.64247 EU 2 0.500000 0.000000 0.000000 10.06250 0.01024 0.01900 = 0.01900 0.00000 0.00000 0.00000 PB 3 0.500000 0.500000 0.500000 10.02083 0.01263 0.01263 = 0.01263 0.00000 0.00000 0.00000 O1 1 0.000000 0.000000 0.000000 10.02083 0.01105 0.01105 = 0.01105 0.00000 0.00000 0.00000 HKLF 4 REM abd2_0m in Pm-3m REM R1 = 0.0108 for 93 Fo > 4sig(Fo) and 0.0108 for all 93 data REM 6 parameters refined using 0 restraints END WGHT 0.0143 0.0100 REM Highest difference peak 0.949, deepest hole -1.062, 1-sigma level 0.231 Q1 1 0.3869 0.0000 0.0729 10.50000 0.05 0.95 Q2 1 0.4018 0.4018 0.5000 10.25000 0.05 0.85 Q3 1 0.5000 0.0614 0.1179 10.50000 0.05 0.77 Q4 1 0.5000 0.5000 0.2466 10.12500 0.05 0.29 Q5 1 0.2612 0.2612 0.2612 10.16667 0.05 0.23 Q6 1 0.0000 0.0000 0.2380 10.12500 0.05 0.21 Q7 1 0.1682 0.1681 0.1681 10.16667 0.05 0.18 Q8 1 0.5000 0.2590 0.0000 10.25000 0.05 0.13 Q9 1 0.3701 0.1734 0.3225 11.00000 0.05 0.09 Q10 1 0.5000 0.2806 0.0955 10.50000 0.05 0.09 Q11 1 0.1418 0.0817 0.0000 10.50000 0.05 0.08 Q12 1 0.0000 0.2399 0.1617 10.50000 0.05 0.06 Q13 1 0.3194 0.0000 0.2652 10.50000 0.05 0.05 Q14 1 0.4364 0.2582 0.1390 11.00000 0.05 0.04 Q15 1 0.1728 0.5000 0.4370 10.50000 0.05 0.03 Q16 1 0.2883 0.0921 0.1685 11.00000 0.05 0.03 Q17 1 0.4317 0.3472 0.0000 10.50000 0.05 0.03 Q18 1 0.5000 0.2214 0.3114 10.50000 0.05 0.03 Q19 1 0.3184 0.2290 0.0779 11.00000 0.05 0.01 ; _shelx_res_checksum 45415 _shelxl_version_number .2013 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, z' '-x, y, -z' 'x, -y, -z' 'z, x, y' 'z, -x, -y' '-z, -x, y' '-z, x, -y' 'y, z, x' '-y, z, -x' 'y, -z, -x' '-y, -z, x' 'y, x, -z' '-y, -x, -z' 'y, -x, z' '-y, x, z' 'x, z, -y' '-x, z, y' '-x, -z, -y' 'x, -z, y' 'z, y, -x' 'z, -y, x' '-z, y, x' '-z, -y, -x' '-x, -y, -z' 'x, y, -z' 'x, -y, z' '-x, y, z' '-z, -x, -y' '-z, x, y' 'z, x, -y' 'z, -x, y' '-y, -z, -x' 'y, -z, x' '-y, z, x' 'y, z, -x' '-y, -x, z' 'y, x, z' '-y, x, -z' 'y, -x, -z' '-x, -z, y' 'x, -z, -y' 'x, z, y' '-x, z, -y' '-z, -y, x' '-z, y, -x' 'z, -y, -x' 'z, y, x' loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Eu Eu 0.5000 0.0000 0.0000 0.01608(12) Uani d 1 . . Pb Pb 0.5000 0.5000 0.5000 0.01263(12) Uani d 1 . . O O1 0.0000 0.0000 0.0000 0.0110(7) Uani d 1 . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Eu 0.01024(12) 0.01900(12) 0.01900(12) 0.000 0.000 0.000 Pb 0.01263(12) 0.01263(12) 0.01263(12) 0.000 0.000 0.000 O1 0.0110(7) 0.0110(7) 0.0110(7) 0.000 0.000 0.000 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Eu Eu -0.1578 3.6682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Pb Pb -3.3944 10.1111 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle O1 Eu O1 1_655 . 180.0 O1 Eu Pb 1_655 . 90.0 O1 Eu Pb . . 90.0 O1 Eu Eu 1_655 5_545 135.0 O1 Eu Eu . 5_545 45.0 Pb Eu Eu . 5_545 120.0 O1 Eu Pb 1_655 1_544 90.0 O1 Eu Pb . 1_544 90.0 Pb Eu Pb . 1_544 180.0 Eu Eu Pb 5_545 1_544 60.0 O1 Eu Eu 1_655 9_655 45.0 O1 Eu Eu . 9_655 135.0 Pb Eu Eu . 9_655 60.0 Eu Eu Eu 5_545 9_655 120.0 Pb Eu Eu 1_544 9_655 120.0 O1 Eu Eu 1_655 5_655 45.0 O1 Eu Eu . 5_655 135.0 Pb Eu Eu . 5_655 60.0 Eu Eu Eu 5_545 5_655 180.0 Pb Eu Eu 1_544 5_655 120.0 Eu Eu Eu 9_655 5_655 60.0 O1 Eu Eu 1_655 9_554 135.0 O1 Eu Eu . 9_554 45.0 Pb Eu Eu . 9_554 120.0 Eu Eu Eu 5_545 9_554 60.0 Pb Eu Eu 1_544 9_554 60.0 Eu Eu Eu 9_655 9_554 180.0 Eu Eu Eu 5_655 9_554 120.0 O1 Eu Eu 1_655 5_645 45.0 O1 Eu Eu . 5_645 135.0 Pb Eu Eu . 5_645 120.0 Eu Eu Eu 5_545 5_645 90.0 Pb Eu Eu 1_544 5_645 60.0 Eu Eu Eu 9_655 5_645 60.0 Eu Eu Eu 5_655 5_645 90.0 Eu Eu Eu 9_554 5_645 120.0 O1 Eu Eu 1_655 9 135.0 O1 Eu Eu . 9 45.0 Pb Eu Eu . 9 60.0 Eu Eu Eu 5_545 9 60.0 Pb Eu Eu 1_544 9 120.0 Eu Eu Eu 9_655 9 90.0 Eu Eu Eu 5_655 9 120.0 Eu Eu Eu 9_554 9 90.0 Eu Eu Eu 5_645 9 120.0 O1 Eu Eu 1_655 9_654 45.0 O1 Eu Eu . 9_654 135.0 Pb Eu Eu . 9_654 120.0 Eu Eu Eu 5_545 9_654 120.0 Pb Eu Eu 1_544 9_654 60.0 Eu Eu Eu 9_655 9_654 90.0 Eu Eu Eu 5_655 9_654 60.0 Eu Eu Eu 9_554 9_654 90.0 Eu Eu Eu 5_645 9_654 60.0 Eu Eu Eu 9 9_654 180.0 O1 Eu Eu 1_655 5 135.0 O1 Eu Eu . 5 45.0 Pb Eu Eu . 5 60.0 Eu Eu Eu 5_545 5 90.0 Pb Eu Eu 1_544 5 120.0 Eu Eu Eu 9_655 5 120.0 Eu Eu Eu 5_655 5 90.0 Eu Eu Eu 9_554 5 60.0 Eu Eu Eu 5_645 5 180.0 Eu Eu Eu 9 5 60.0 Eu Eu Eu 9_654 5 120.0 Eu Pb Eu 9_665 . 120.0 Eu Pb Eu 9_665 9 180.0 Eu Pb Eu . 9 60.0 Eu Pb Eu 9_665 5_656 60.0 Eu Pb Eu . 5_656 120.0 Eu Pb Eu 9 5_656 120.0 Eu Pb Eu 9_665 1_566 60.0 Eu Pb Eu . 1_566 180.0 Eu Pb Eu 9 1_566 120.0 Eu Pb Eu 5_656 1_566 60.0 Eu Pb Eu 9_665 5 120.0 Eu Pb Eu . 5 60.0 Eu Pb Eu 9 5 60.0 Eu Pb Eu 5_656 5 180.0 Eu Pb Eu 1_566 5 120.0 Eu Pb Eu 9_665 1_565 60.0 Eu Pb Eu . 1_565 90.0 Eu Pb Eu 9 1_565 120.0 Eu Pb Eu 5_656 1_565 120.0 Eu Pb Eu 1_566 1_565 90.0 Eu Pb Eu 5 1_565 60.0 Eu Pb Eu 9_665 5_556 120.0 Eu Pb Eu . 5_556 120.0 Eu Pb Eu 9 5_556 60.0 Eu Pb Eu 5_656 5_556 90.0 Eu Pb Eu 1_566 5_556 60.0 Eu Pb Eu 5 5_556 90.0 Eu Pb Eu 1_565 5_556 120.0 Eu Pb Eu 9_665 5_655 60.0 Eu Pb Eu . 5_655 60.0 Eu Pb Eu 9 5_655 120.0 Eu Pb Eu 5_656 5_655 90.0 Eu Pb Eu 1_566 5_655 120.0 Eu Pb Eu 5 5_655 90.0 Eu Pb Eu 1_565 5_655 60.0 Eu Pb Eu 5_556 5_655 180.0 Eu Pb Eu 9_665 1_556 120.0 Eu Pb Eu . 1_556 90.0 Eu Pb Eu 9 1_556 60.0 Eu Pb Eu 5_656 1_556 60.0 Eu Pb Eu 1_566 1_556 90.0 Eu Pb Eu 5 1_556 120.0 Eu Pb Eu 1_565 1_556 180.0 Eu Pb Eu 5_556 1_556 60.0 Eu Pb Eu 5_655 1_556 120.0 Eu Pb Eu 9_665 9_655 90.0 Eu Pb Eu . 9_655 60.0 Eu Pb Eu 9 9_655 90.0 Eu Pb Eu 5_656 9_655 60.0 Eu Pb Eu 1_566 9_655 120.0 Eu Pb Eu 5 9_655 120.0 Eu Pb Eu 1_565 9_655 120.0 Eu Pb Eu 5_556 9_655 120.0 Eu Pb Eu 5_655 9_655 60.0 Eu Pb Eu 1_556 9_655 60.0 Eu Pb Eu 9_665 9_565 90.0 Eu Pb Eu . 9_565 120.0 Eu Pb Eu 9 9_565 90.0 Eu Pb Eu 5_656 9_565 120.0 Eu Pb Eu 1_566 9_565 60.0 Eu Pb Eu 5 9_565 60.0 Eu Pb Eu 1_565 9_565 60.0 Eu Pb Eu 5_556 9_565 60.0 Eu Pb Eu 5_655 9_565 120.0 Eu Pb Eu 1_556 9_565 120.0 Eu Pb Eu 9_655 9_565 180.0 Eu O1 Eu 9 . 90.0 Eu O1 Eu 9 1_455 90.0 Eu O1 Eu . 1_455 180.0 Eu O1 Eu 9 5_545 90.0 Eu O1 Eu . 5_545 90.0 Eu O1 Eu 1_455 5_545 90.0 Eu O1 Eu 9 5 90.0 Eu O1 Eu . 5 90.0 Eu O1 Eu 1_455 5 90.0 Eu O1 Eu 5_545 5 180.0 Eu O1 Eu 9 9_554 180.0 Eu O1 Eu . 9_554 90.0 Eu O1 Eu 1_455 9_554 90.0 Eu O1 Eu 5_545 9_554 90.0 Eu O1 Eu 5 9_554 90.0 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance Eu O1 1_655 2.5455(9) Eu O1 . 2.5455(9) Eu Pb . 3.5999(13) Eu Eu 5_545 3.5999(13) Eu Pb 1_544 3.5999(13) Eu Eu 9_655 3.5999(13) Eu Eu 5_655 3.5999(13) Eu Eu 9_554 3.5999(13) Eu Eu 5_645 3.5999(13) Eu Eu 9 3.5999(13) Eu Eu 9_654 3.5999(13) Eu Eu 5 3.5999(13) Pb Eu 9_665 3.5999(13) Pb Eu 9 3.5999(13) Pb Eu 5_656 3.5999(13) Pb Eu 1_566 3.5999(13) Pb Eu 5 3.5999(13) Pb Eu 1_565 3.5999(13) Pb Eu 5_556 3.5999(13) Pb Eu 5_655 3.5999(13) Pb Eu 1_556 3.5999(13) Pb Eu 9_655 3.5999(13) Pb Eu 9_565 3.5999(13) O1 Eu 9 2.5455(9) O1 Eu 1_455 2.5455(9) O1 Eu 5_545 2.5455(9) O1 Eu 5 2.5455(9) O1 Eu 9_554 2.5455(9)