#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2012246.hkl $ #------------------------------------------------------------------------------ # # 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_2012246_Fobs loop_ _publ_author_name 'Emmerling, Franziska' 'R\"ohr, Caroline' _publ_section_title ; Alkaline metal oxoantimonates(III), A~3~[SbO~3~] (A = K or Cs) ; _journal_issue 10 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1127 _journal_page_last 1128 _journal_volume 57 _journal_year 2001 _space_group_IT_number 198 _symmetry_space_group_name_Hall 'P 2ac 2ab 3' _symmetry_space_group_name_H-M 'P 21 3' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 8.3524 _cell_length_b 8.3524 _cell_length_c 8.3524 _exptl_crystal_F_000 528.00 _reflns_d_resolution_high 0.7722 _[local]_cod_data_source_file br1326Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title K3SbO3 _shelx_refln_list_code 4 _shelx_f_calc_maximum 281.79 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'z, x, y' 'y, z, x' 'x+1/2, -y+1/2, -z' 'z+1/2, -x+1/2, -y' 'y+1/2, -z+1/2, -x' '-x, y+1/2, -z+1/2' '-z, x+1/2, -y+1/2' '-y, z+1/2, -x+1/2' '-x+1/2, -y, z+1/2' '-z+1/2, -x, y+1/2' '-y+1/2, -z, x+1/2' loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_observed_status -1 1 1 18661.40 19302.68 453.74 o 1 1 1 18701.53 17937.27 418.76 o 0 0 2 20802.20 18096.59 1273.14 o 1 0 2 87.66 78.47 30.14 o -1 1 2 308.94 315.51 23.20 o 0 1 2 63.23 96.07 46.63 o 1 1 2 289.06 250.54 99.67 o -2 2 2 5531.35 5096.66 143.07 o -1 2 2 66.69 29.49 98.75 o 0 2 2 79406.15 69162.12 4534.65 o 1 2 2 52.56 81.26 27.77 o 2 2 2 5668.45 5431.88 142.02 o 1 0 3 14726.03 14564.01 769.81 o 2 0 3 96.01 128.12 20.17 o -2 1 3 2629.13 2736.46 137.99 o -1 1 3 9541.23 9531.57 407.07 o 0 1 3 7624.68 6836.19 332.11 o 1 1 3 9522.71 9518.38 415.16 o 2 1 3 2657.50 2664.23 55.37 o -2 2 3 71.68 38.02 27.24 o -1 2 3 3281.34 3404.59 197.24 o 0 2 3 37.62 1.50 22.62 o 1 2 3 3110.30 2959.06 191.39 o 2 2 3 47.10 10.25 37.86 o -3 3 3 6281.14 5677.81 156.12 o -2 3 3 7284.34 6520.31 393.02 o -1 3 3 6186.07 6054.35 237.30 o 0 3 3 928.34 950.43 23.33 o 1 3 3 6260.11 6315.83 116.15 o 2 3 3 7414.15 7185.74 328.97 o 3 3 3 6231.30 6443.80 174.92 o 0 0 4 65861.82 57991.66 4284.94 o 1 0 4 50.37 12.00 64.90 o 2 0 4 10335.85 10261.16 283.94 o 3 0 4 220.74 223.22 74.12 o -3 1 4 5919.77 5861.06 341.16 o -2 1 4 1356.22 1307.38 85.27 o -1 1 4 584.13 678.07 58.41 o 0 1 4 1842.37 1818.02 94.00 o 1 1 4 549.91 502.82 34.58 o 2 1 4 1337.02 1303.84 56.01 o 3 1 4 5861.63 5832.24 108.16 o -3 2 4 140.00 144.12 33.99 o -2 2 4 32346.23 30174.05 1457.72 o -1 2 4 256.36 269.37 26.30 o 0 2 4 16561.90 16759.69 503.24 o 1 2 4 258.93 287.56 75.41 o 2 2 4 32211.73 33393.88 850.19 o 3 2 4 163.96 147.65 101.56 o -3 3 4 794.13 735.29 36.36 o -2 3 4 407.02 353.35 32.46 o -1 3 4 3532.67 3693.70 70.41 o 0 3 4 993.14 1021.37 30.80 o 1 3 4 3581.86 3702.28 66.23 o 2 3 4 369.25 319.45 172.52 o 3 3 4 787.03 726.23 39.21 o -4 4 4 13553.64 11624.53 372.81 o -3 4 4 382.80 314.69 138.42 o -2 4 4 9422.82 8398.96 263.81 o -1 4 4 697.51 648.73 69.59 o 0 4 4 24745.58 25820.16 394.17 o 1 4 4 708.15 742.30 39.48 o 2 4 4 9537.86 9755.07 162.96 o 3 4 4 432.17 428.46 46.84 o 4 4 4 13246.02 12610.86 414.06 o 1 0 5 6914.47 7013.27 242.66 o 2 0 5 301.70 275.83 37.45 o 3 0 5 8645.18 8903.32 260.31 o 4 0 5 1291.49 1276.25 43.01 o -4 1 5 744.48 773.45 56.58 o -3 1 5 5683.44 5318.20 309.00 o -2 1 5 5269.71 5490.46 341.62 o -1 1 5 9730.17 10478.67 392.91 o 0 1 5 1915.94 1854.13 70.65 o 1 1 5 9803.22 10057.15 259.41 o 2 1 5 5204.78 5147.92 270.41 o 3 1 5 5666.22 6184.94 301.99 o 4 1 5 778.28 737.35 49.12 o -4 2 5 1485.34 1422.68 66.25 o -3 2 5 1485.19 1375.16 101.21 o -2 2 5 250.89 241.20 94.14 o -1 2 5 4997.55 5242.14 92.15 o 0 2 5 0.36 -33.83 30.21 o 1 2 5 5075.17 4866.70 279.32 o 2 2 5 223.64 224.22 81.40 o 3 2 5 1460.50 1535.33 46.57 o 4 2 5 1444.84 1518.56 65.76 o -4 3 5 4008.74 3801.99 199.31 o -3 3 5 4979.21 4370.41 103.14 o -2 3 5 208.16 63.90 296.77 o -1 3 5 8708.96 9034.73 423.38 o 0 3 5 9068.67 9580.26 260.86 o 1 3 5 8713.51 9126.03 177.97 o 2 3 5 237.42 -2.17 166.45 o 3 3 5 5013.15 5262.30 131.91 o 4 3 5 3976.17 3919.02 103.82 o -4 4 5 816.75 747.56 46.22 o -3 4 5 6462.12 5850.35 362.99 o -2 4 5 446.08 448.80 61.48 o -1 4 5 5654.39 5925.86 217.23 o 0 4 5 82.74 95.45 34.66 o 1 4 5 5403.08 5456.62 91.60 o 2 4 5 441.71 234.72 186.64 o 3 4 5 6636.05 6711.31 111.83 o 4 4 5 816.31 852.35 48.93 o -5 5 5 1526.34 1331.47 99.21 o -4 5 5 1073.23 1046.08 62.08 o -3 5 5 4118.18 3776.33 106.05 o -2 5 5 3918.41 3826.51 69.03 o -1 5 5 4441.63 4333.00 114.76 o 0 5 5 1631.38 1720.52 50.23 o 1 5 5 4489.84 4515.25 84.54 o 2 5 5 3948.64 3948.45 72.52 o 3 5 5 4135.21 4276.95 86.01 o 4 5 5 1034.33 913.23 58.08 o 5 5 5 1571.24 1578.45 111.74 o 0 0 6 10664.18 10127.27 513.31 o 1 0 6 29.25 9.39 30.96 o 2 0 6 9919.30 10336.14 341.51 o 3 0 6 22.94 -92.37 61.58 o 4 0 6 6015.54 6350.31 226.88 o 5 0 6 13.87 31.76 79.31 o -5 1 6 3343.90 3409.35 148.48 o -4 1 6 1021.92 1144.07 109.79 o -3 1 6 2403.85 2408.63 99.33 o -2 1 6 592.18 616.76 60.33 o -1 1 6 239.81 268.95 120.87 o 0 1 6 687.51 637.71 33.45 o 1 1 6 262.11 354.34 55.58 o 2 1 6 564.75 579.11 51.83 o 3 1 6 2306.61 2306.90 57.68 o 4 1 6 1063.45 1065.29 50.68 o 5 1 6 3479.09 3623.29 141.07 o -5 2 6 364.77 427.26 42.81 o -4 2 6 9430.74 9247.22 255.37 o -3 2 6 71.06 47.80 107.13 o -2 2 6 7486.87 7794.29 353.28 o -1 2 6 329.19 274.21 102.41 o 0 2 6 16391.23 16790.94 303.55 o 1 2 6 307.27 325.62 37.35 o 2 2 6 7588.06 8130.11 213.72 o 3 2 6 51.97 -11.27 45.75 o 4 2 6 9294.63 9238.06 383.18 o 5 2 6 312.98 204.18 94.40 o -5 3 6 1198.31 1161.69 70.38 o -4 3 6 680.16 759.36 63.47 o -3 3 6 3461.42 3417.80 214.92 o -2 3 6 461.26 477.11 70.24 o -1 3 6 325.01 356.62 46.52 o 0 3 6 250.35 201.37 75.08 o 1 3 6 345.52 382.73 50.34 o 2 3 6 443.29 473.99 54.55 o 3 3 6 3520.07 3559.76 140.62 o 4 3 6 703.55 682.57 52.18 o 5 3 6 1143.41 1180.20 58.82 o -5 4 6 270.80 174.73 128.44 o -4 4 6 3950.22 3681.02 77.37 o -3 4 6 211.12 259.06 83.42 o -2 4 6 7586.26 7248.95 116.89 o -1 4 6 294.78 237.64 128.75 o 0 4 6 5768.79 6013.31 92.60 o 1 4 6 285.14 356.26 82.25 o 2 4 6 7444.53 7494.33 159.26 o 3 4 6 169.98 -163.22 189.23 o 4 4 6 4092.42 4162.52 82.39 o 5 4 6 242.15 262.07 76.31 o -5 5 6 2164.57 1961.62 66.12 o -4 5 6 840.42 713.55 162.77 o -3 5 6 328.09 277.93 43.09 o -2 5 6 696.01 699.02 46.21 o -1 5 6 1396.32 1419.14 53.39 o 0 5 6 722.88 868.87 142.39 o 1 5 6 1369.87 1424.22 59.17 o 2 5 6 670.06 722.82 172.01 o 3 5 6 328.12 363.83 122.68 o 4 5 6 860.90 636.92 293.75 o 5 5 6 2216.44 2154.83 128.47 o -6 6 6 1632.42 1663.56 121.14 o -5 6 6 949.75 887.73 58.21 o -4 6 6 4201.36 3890.76 112.80 o -3 6 6 538.32 508.23 204.96 o -2 6 6 3585.60 3560.36 119.96 o -1 6 6 1057.22 1083.09 74.25 o 0 6 6 3716.24 3907.08 62.25 o 1 6 6 1025.79 1077.50 60.68 o 2 6 6 3692.70 3724.06 97.94 o 3 6 6 507.51 612.42 61.40 o 4 6 6 3998.27 4034.70 92.28 o 5 6 6 889.82 908.42 68.39 o 6 6 6 1765.70 1786.78 155.08 o 1 0 7 6726.93 6885.14 122.59 o 2 0 7 0.67 -33.91 64.70 o 3 0 7 5357.06 5434.92 250.31 o 4 0 7 337.82 295.22 123.72 o 5 0 7 3275.02 3369.73 80.29 o 6 0 7 193.88 109.05 86.20 o -6 1 7 1068.87 1080.98 56.88 o -5 1 7 3103.23 3038.54 71.67 o -4 1 7 2500.93 2465.43 67.97 o -3 1 7 2403.32 2541.99 140.96 o -2 1 7 1336.77 1335.39 84.86 o -1 1 7 3384.70 3404.31 66.23 o 0 1 7 5172.99 5260.51 151.95 o 1 1 7 3353.62 3503.71 214.54 o 2 1 7 1382.53 1342.94 90.21 o 3 1 7 2440.50 2733.43 117.29 o 4 1 7 2423.87 2514.16 116.80 o 5 1 7 3117.60 3061.10 78.96 o 6 1 7 1066.45 1059.80 65.82 o -6 2 7 255.03 0.84 217.92 o -5 2 7 2709.58 2801.41 76.94 o -4 2 7 259.88 192.53 61.99 o -3 2 7 4227.22 4126.01 271.74 o -2 2 7 19.55 8.64 44.18 o -1 2 7 5883.96 6069.27 93.47 o 0 2 7 0.46 -29.13 34.79 o 1 2 7 5678.24 5586.30 188.14 o 2 2 7 22.85 -26.61 67.32 o 3 2 7 4367.49 4462.78 82.90 o 4 2 7 249.25 183.22 261.64 o 5 2 7 2665.16 2698.39 128.23 o 6 2 7 254.28 172.50 132.63 o -6 3 7 1051.81 1100.92 58.71 o -5 3 7 2462.54 2206.81 116.11 o -4 3 7 620.47 528.97 159.39 o -3 3 7 3044.58 2862.53 175.41 o -2 3 7 2285.24 2213.49 133.81 o -1 3 7 3169.79 3206.83 65.93 o 0 3 7 154.07 -32.83 97.43 o 1 3 7 3225.90 3085.72 241.63 o 2 3 7 2271.08 2323.01 97.60 o 3 3 7 3043.96 3137.69 140.77 o 4 3 7 672.48 674.27 56.43 o 5 3 7 2495.18 2528.61 115.97 o 6 3 7 1061.64 939.42 67.53 o -6 4 7 431.65 448.44 247.11 o -5 4 7 2444.19 2299.24 116.85 o -4 4 7 182.86 117.18 75.86 o -3 4 7 3426.62 3280.34 170.52 o -2 4 7 34.70 -96.87 152.30 o -1 4 7 4843.76 5112.40 248.25 o 0 4 7 184.20 206.97 34.17 o 1 4 7 4938.89 5155.04 132.08 o 2 4 7 29.56 -57.29 188.95 o 3 4 7 3342.90 3429.73 83.25 o 4 4 7 201.09 163.43 53.02 o 5 4 7 2463.99 2444.16 79.74 o 6 4 7 440.31 487.74 65.86 o -6 5 7 930.52 915.15 77.37 o -5 5 7 1207.56 1074.78 106.26 o -4 5 7 1947.63 1817.61 63.91 o -3 5 7 1418.46 1433.93 99.96 o -2 5 7 271.52 150.96 161.48 o -1 5 7 1504.22 1558.29 69.58 o 0 5 7 3337.87 3480.00 69.66 o 1 5 7 1526.19 1461.34 67.90 o 2 5 7 301.89 266.37 63.89 o 3 5 7 1443.24 1530.94 66.66 o 4 5 7 1918.45 1883.34 74.01 o 5 5 7 1245.32 1118.62 78.36 o 6 5 7 952.70 956.37 76.47 o -5 6 7 962.24 913.32 63.56 o -4 6 7 122.19 92.96 79.88 o -3 6 7 3150.37 3185.64 143.26 o -2 6 7 99.27 93.10 135.66 o -1 6 7 3284.90 3174.40 97.41 o 0 6 7 4.93 -71.55 91.53 o 1 6 7 3079.53 3307.78 89.71 o 2 6 7 100.57 -148.17 285.92 o 3 6 7 3291.19 3318.63 184.14 o 4 6 7 116.38 -122.59 232.58 o 5 6 7 910.85 872.46 76.54 o -4 7 7 1179.10 1087.15 118.41 o -3 7 7 1497.71 1382.51 166.36 o -2 7 7 1134.40 1146.89 117.72 o -1 7 7 1266.00 1225.38 65.24 o 0 7 7 1586.91 1654.56 55.42 o 1 7 7 1272.27 1482.76 79.84 o 2 7 7 1135.65 1103.76 75.85 o 3 7 7 1531.20 1599.39 89.12 o 4 7 7 1171.02 1142.35 80.16 o 0 0 8 2998.07 3057.81 116.36 o 1 0 8 0.02 47.45 74.63 o 2 0 8 3819.25 3995.60 138.46 o 3 0 8 191.29 96.42 81.68 o 4 0 8 2300.58 2373.91 54.80 o 5 0 8 85.52 93.14 52.14 o 6 0 8 1539.53 1601.38 56.09 o 7 0 8 220.58 189.79 111.82 o -7 1 8 1820.48 1695.13 77.52 o -6 1 8 635.79 645.84 58.49 o -5 1 8 1295.12 1478.05 127.90 o -4 1 8 1116.18 1207.01 77.98 o -3 1 8 1309.44 1350.53 65.04 o -2 1 8 1417.94 1420.88 82.80 o -1 1 8 10.71 12.69 58.66 o 0 1 8 1890.17 1962.97 80.34 o 1 1 8 6.70 -101.54 99.25 o 2 1 8 1425.32 1419.66 61.05 o 3 1 8 1350.17 1374.79 119.50 o 4 1 8 1112.02 1324.99 64.40 o 5 1 8 1198.08 1237.83 79.18 o 6 1 8 648.84 763.39 70.12 o 7 1 8 1924.68 1899.72 186.12 o -7 2 8 148.28 -93.08 262.72 o -6 2 8 2313.35 2289.00 84.28 o -5 2 8 328.59 424.11 48.52 o -4 2 8 4045.30 3995.21 92.85 o -3 2 8 173.57 97.65 54.67 o -2 2 8 2819.53 3051.33 180.20 o -1 2 8 168.50 199.29 140.75 o 0 2 8 6737.93 6827.64 93.79 o 1 2 8 168.14 120.04 81.46 o 2 2 8 2759.05 2880.98 72.88 o 3 2 8 174.34 4.37 97.88 o 4 2 8 4087.90 4202.28 208.37 o 5 2 8 315.95 218.43 57.60 o 6 2 8 2246.81 2194.95 115.84 o 7 2 8 138.78 -217.99 297.81 o -6 3 8 701.49 607.23 302.76 o -5 3 8 1973.30 1893.76 82.32 o -4 3 8 953.70 979.17 83.78 o -3 3 8 486.40 500.65 76.53 o -2 3 8 1384.67 1375.96 69.63 o -1 3 8 932.03 959.73 79.50 o 0 3 8 1623.39 1637.65 48.30 o 1 3 8 968.57 924.63 57.49 o 2 3 8 1343.89 1483.54 188.08 o 3 3 8 454.34 376.45 415.48 o 4 3 8 995.02 1059.09 66.38 o 5 3 8 2069.17 2138.26 171.21 o 6 3 8 653.64 546.18 137.84 o -6 4 8 1210.31 1089.45 102.09 o -5 4 8 455.88 445.96 59.19 o -4 4 8 2762.90 2604.82 133.69 o -3 4 8 154.93 101.51 109.71 o -2 4 8 2764.02 2629.17 71.76 o -1 4 8 226.69 253.41 129.63 o 0 4 8 1959.80 2013.91 62.08 o 1 4 8 224.99 282.19 123.99 o 2 4 8 2833.28 2869.44 78.50 o 3 4 8 189.33 122.60 56.11 o 4 4 8 2596.98 2670.74 174.65 o 5 4 8 443.53 274.93 182.46 o 6 4 8 1295.12 1304.21 98.43 o -5 5 8 491.02 241.58 286.22 o -4 5 8 895.49 848.05 94.54 o -3 5 8 1161.65 1103.06 62.08 o -2 5 8 1043.43 973.55 58.35 o -1 5 8 938.46 929.92 56.89 o 0 5 8 1262.17 1330.45 62.66 o 1 5 8 917.56 921.86 216.79 o 2 5 8 1020.40 1087.61 170.82 o 3 5 8 1218.71 1312.72 84.54 o 4 5 8 913.14 860.85 303.70 o 5 5 8 477.16 359.61 94.58 o -4 6 8 1205.74 1172.86 67.88 o -3 6 8 660.30 673.18 61.97 o -2 6 8 2104.44 2136.87 107.13 o -1 6 8 621.42 623.69 93.72 o 0 6 8 1419.63 1442.86 56.81 o 1 6 8 637.46 630.89 72.04 o 2 6 8 2022.87 2043.08 114.07 o 3 6 8 657.82 706.69 211.98 o 4 6 8 1273.28 1279.69 361.07 o -2 7 8 908.92 799.53 66.45 o -1 7 8 1166.16 1161.58 102.72 o 0 7 8 704.50 782.07 194.30 o 1 7 8 1174.69 1202.12 125.50 o 2 7 8 900.22 849.95 663.94 o 1 0 9 5882.54 5850.99 165.92 o 2 0 9 57.57 85.24 63.51 o 3 0 9 2406.13 2324.42 57.79 o 4 0 9 567.12 610.20 66.59 o 5 0 9 3922.46 3977.03 103.37 o 6 0 9 219.86 136.79 189.85 o -5 1 9 1389.13 1441.53 131.04 o -4 1 9 1127.57 1091.93 62.79 o -3 1 9 1607.81 1567.25 130.63 o -2 1 9 1587.31 1527.32 63.42 o -1 1 9 2566.44 2492.12 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4208.27 4186.25 243.12 o 2 4 9 140.45 0.96 107.05 o 3 4 9 2706.80 2627.92 99.57 o 4 4 9 325.23 192.33 70.81 o -3 5 9 957.29 961.22 75.80 o -2 5 9 850.97 635.03 365.05 o -1 5 9 1197.00 1225.93 72.63 o 0 5 9 173.72 51.26 197.85 o 1 5 9 1209.65 1387.58 78.54 o 2 5 9 846.49 818.51 204.25 o 3 5 9 967.50 945.93 78.65 o 0 6 9 277.26 164.99 60.48 o 0 0 10 4333.50 4272.06 85.31 o 1 0 10 13.31 -20.74 66.09 o 2 0 10 145.56 -21.36 94.72 o 3 0 10 0.90 -106.97 71.31 o 4 0 10 1786.21 1761.80 262.12 o -4 1 10 915.66 870.32 319.02 o -3 1 10 446.98 475.76 149.67 o -2 1 10 942.78 895.55 67.09 o -1 1 10 215.80 103.49 219.34 o 0 1 10 1005.69 998.26 53.01 o 1 1 10 228.68 225.59 83.45 o 2 1 10 922.52 1063.47 71.01 o 3 1 10 435.70 480.85 66.60 o 4 1 10 954.73 967.85 78.27 o -3 2 10 69.99 -42.33 89.64 o -2 2 10 2790.38 2681.25 85.83 o -1 2 10 121.65 22.87 142.91 o 0 2 10 651.36 704.16 49.34 o 1 2 10 111.08 -13.07 87.22 o 2 2 10 2813.68 2997.32 117.71 o 3 2 10 71.06 -43.13 224.92 o -2 3 10 850.53 967.00 141.04 o -1 3 10 444.32 473.86 104.30 o 0 3 10 1188.46 1058.62 55.64 o 1 3 10 421.63 444.04 63.79 o 2 3 10 846.89 770.19 71.35 o -1 4 10 141.86 77.42 100.27 o 0 4 10 1966.82 2164.39 101.20 o 1 4 10 142.02 355.36 189.11 o