#------------------------------------------------------------------------------ #$Date: 2018-01-13 07:46:44 +0200 (Sat, 13 Jan 2018) $ #$Revision: 205157 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/08/2020888.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_2020888 _cell_angle_alpha 90.000 _cell_angle_beta 91.555 _cell_angle_gamma 90.000 _cell_length_a 16.5994 _cell_length_b 11.4832 _cell_length_c 7.7650 _exptl_crystal_F_000 766.09 _reflns_d_resolution_high 0.7697 _cod_data_source_file eg3233CaSr5050sup7.hkl _cod_data_source_block CaSr5050 _shelx_title ' CaSrSal5050 run in space group C 2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 237.78 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-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 4 0 0 76.72 144.88 8.18 o 6 0 0 3547.81 3769.19 58.56 o 8 0 0 20170.75 20692.53 179.86 o 10 0 0 11646.78 11968.45 198.51 o 12 0 0 813.13 791.17 47.46 o 14 0 0 49.73 80.20 17.83 o 16 0 0 3789.79 3641.81 182.94 o 18 0 0 1595.08 1625.40 101.19 o 20 0 0 2134.81 2128.72 161.92 o 3 1 0 25897.57 25841.18 279.58 o 5 1 0 285.16 352.09 14.21 o 7 1 0 13390.57 13792.54 131.78 o 9 1 0 4271.45 4129.00 61.29 o 11 1 0 891.37 929.33 32.39 o 13 1 0 848.06 871.90 31.85 o 15 1 0 1772.66 1791.28 62.85 o 17 1 0 1618.20 1686.74 76.98 o 19 1 0 2766.03 2793.02 125.75 o 21 1 0 1349.09 1326.57 93.80 o 0 2 0 266.93 387.46 15.25 o 2 2 0 10398.88 10959.43 86.88 o 4 2 0 5094.03 5111.03 81.36 o 6 2 0 16069.25 16136.68 103.12 o 8 2 0 109.11 116.78 11.78 o 10 2 0 2990.81 3043.93 73.09 o 12 2 0 761.97 883.50 37.55 o 14 2 0 2158.69 2080.25 62.81 o 16 2 0 921.10 944.71 48.07 o 18 2 0 2963.63 2790.57 120.71 o 20 2 0 167.34 152.57 47.53 o 1 3 0 1709.43 1611.77 32.94 o 3 3 0 8193.26 8087.70 64.86 o 5 3 0 12341.34 12245.92 147.55 o 7 3 0 1026.99 953.53 34.47 o 9 3 0 25.90 50.70 9.44 o 11 3 0 284.88 267.29 20.44 o 13 3 0 3449.43 3462.37 77.02 o 15 3 0 4157.03 4190.54 111.37 o 17 3 0 26.26 48.25 16.14 o 19 3 0 9.11 46.05 37.55 o 21 3 0 38.68 59.51 42.83 o 0 4 0 31.06 21.71 5.21 o 2 4 0 7423.70 7504.58 98.03 o 4 4 0 3299.14 3438.70 70.26 o 6 4 0 1484.01 1501.56 34.62 o 8 4 0 1321.61 1317.65 34.19 o 10 4 0 1.83 23.63 8.16 o 12 4 0 1371.02 1302.67 49.32 o 14 4 0 10.30 17.18 11.03 o 16 4 0 1376.57 1379.23 71.86 o 18 4 0 8.68 24.39 39.39 o 20 4 0 8.87 30.02 45.63 o 1 5 0 7040.25 7703.04 67.17 o 3 5 0 240.92 287.22 10.68 o 5 5 0 696.74 714.55 26.72 o 7 5 0 438.73 447.81 20.01 o 9 5 0 332.68 405.15 20.20 o 11 5 0 191.42 199.43 19.74 o 13 5 0 1656.66 1735.50 72.35 o 15 5 0 1393.77 1419.89 86.10 o 17 5 0 184.53 150.71 31.88 o 19 5 0 25.23 74.88 39.44 o 0 6 0 2397.16 2460.79 57.91 o 2 6 0 10.69 39.64 6.57 o 4 6 0 7499.29 7665.38 110.09 o 6 6 0 276.60 276.63 18.65 o 8 6 0 8021.97 7871.29 112.25 o 10 6 0 2376.16 2346.31 53.75 o 12 6 0 42.71 82.07 22.42 o 14 6 0 497.41 524.64 53.30 o 16 6 0 1939.16 1843.75 105.09 o 18 6 0 736.48 774.03 71.83 o 1 7 0 2412.12 2280.74 38.24 o 3 7 0 3085.96 3152.95 44.32 o 5 7 0 2406.59 2319.39 67.75 o 7 7 0 1747.51 1709.22 55.00 o 9 7 0 56.76 115.78 19.57 o 11 7 0 3152.82 3113.97 122.47 o 13 7 0 1347.15 1186.71 81.51 o 15 7 0 1358.54 1407.71 93.17 o 17 7 0 616.46 614.77 66.16 o 19 7 0 285.32 251.88 55.74 o 0 8 0 2002.57 2125.66 53.67 o 2 8 0 3147.98 3024.66 45.61 o 4 8 0 1452.10 1344.07 63.98 o 6 8 0 2384.11 2392.44 82.64 o 8 8 0 1726.09 1743.64 72.17 o 10 8 0 7212.33 7042.22 187.51 o 12 8 0 908.53 887.27 71.65 o 14 8 0 2528.75 2490.02 124.33 o 16 8 0 187.10 193.86 40.20 o 18 8 0 1656.51 1640.52 112.83 o 1 9 0 1333.09 1295.97 45.30 o 3 9 0 1354.90 1305.61 37.71 o 5 9 0 2797.04 2762.50 77.75 o 7 9 0 3738.52 3666.99 110.09 o 9 9 0 2585.71 2547.78 93.35 o 11 9 0 4216.03 4290.76 140.15 o 13 9 0 1872.69 1841.87 108.22 o 15 9 0 1117.10 1083.31 88.94 o 17 9 0 1177.06 1206.24 97.14 o 0 10 0 1540.07 1529.20 68.47 o 2 10 0 1814.09 1895.93 50.08 o 4 10 0 2387.70 2463.28 76.52 o 6 10 0 99.92 94.06 20.03 o 8 10 0 4172.56 4102.11 113.58 o 10 10 0 2136.84 2060.07 110.00 o 12 10 0 5064.09 5360.32 184.21 o 14 10 0 1266.54 1308.40 97.49 o 16 10 0 320.28 360.13 57.18 o 1 11 0 99.66 115.99 18.01 o 3 11 0 1332.88 1350.78 59.34 o 5 11 0 7121.44 6790.52 135.20 o 7 11 0 184.03 176.19 28.25 o 9 11 0 237.72 242.73 38.14 o 11 11 0 2074.16 2202.06 98.88 o 13 11 0 1901.01 1894.02 117.84 o 0 12 0 70.06 113.00 34.54 o 2 12 0 1996.42 1897.11 91.86 o 4 12 0 140.58 102.58 29.86 o 6 12 0 1369.15 1484.64 73.94 o 8 12 0 380.51 430.12 49.40 o 10 12 0 536.72 545.75 51.66 o 12 12 0 15.58 -23.61 21.93 o 1 13 0 660.59 732.05 60.67 o 3 13 0 43.17 26.46 24.60 o 5 13 0 85.92 78.28 33.46 o 7 13 0 76.08 81.52 26.20 o 9 13 0 20.09 14.94 22.37 o 0 14 0 212.34 257.00 51.67 o 2 14 0 3.99 59.61 25.94 o 4 14 0 3.91 2.05 22.25 o 6 14 0 86.54 97.44 48.21 o -21 1 1 365.04 335.75 60.31 o -19 1 1 1331.39 1362.57 78.41 o -17 1 1 4.12 17.24 14.97 o -15 1 1 69.95 68.14 14.68 o -13 1 1 1603.52 1401.31 49.72 o -11 1 1 2311.17 2110.66 44.41 o -9 1 1 12.62 26.83 6.76 o -7 1 1 542.43 537.30 21.21 o -5 1 1 1012.72 952.14 27.44 o -3 1 1 1628.16 1665.50 19.86 o -1 1 1 6319.19 5923.02 79.07 o 1 1 1 3274.18 3210.28 35.80 o 3 1 1 19624.22 19311.39 165.64 o 5 1 1 1753.28 1753.64 25.37 o 7 1 1 3781.74 3662.43 46.49 o 9 1 1 67.38 98.13 11.71 o 11 1 1 2967.84 3130.70 55.52 o 13 1 1 76.97 82.04 12.60 o 15 1 1 91.51 93.91 17.01 o 17 1 1 100.07 110.40 25.28 o 19 1 1 373.69 416.29 50.34 o 21 1 1 92.20 105.76 50.80 o -20 2 1 930.39 1032.00 80.63 o -18 2 1 1763.10 1720.56 114.64 o -16 2 1 1138.63 1085.87 68.46 o -14 2 1 3090.52 3210.53 83.99 o -12 2 1 3450.08 3437.51 87.82 o -10 2 1 3295.53 3338.71 74.66 o -8 2 1 1559.95 1806.21 55.12 o -6 2 1 202.51 162.22 14.15 o -4 2 1 6951.50 6989.19 50.50 o -2 2 1 5100.49 5000.95 39.43 o 0 2 1 1339.80 1413.76 19.67 o 2 2 1 2874.86 2726.14 35.01 o 4 2 1 18773.81 19107.69 207.25 o 6 2 1 11572.53 11557.66 101.23 o 8 2 1 6660.56 6757.07 86.66 o 10 2 1 1924.49 1895.08 48.24 o 12 2 1 1238.15 1211.26 37.42 o 14 2 1 851.63 881.60 40.33 o 16 2 1 134.53 170.03 23.55 o 18 2 1 64.55 66.26 22.07 o 20 2 1 493.55 452.44 80.51 o -21 3 1 1128.82 1129.20 104.15 o -19 3 1 1118.21 1209.43 129.47 o -17 3 1 3715.61 3591.35 160.57 o -15 3 1 2513.68 2421.08 84.66 o -13 3 1 2244.36 2324.52 72.33 o -11 3 1 4009.03 3967.55 97.48 o -9 3 1 2231.92 2278.57 62.44 o -7 3 1 2792.22 2856.39 58.24 o -5 3 1 1427.32 1245.71 25.76 o -3 3 1 3118.53 3137.97 36.17 o -1 3 1 60.48 109.72 7.54 o 1 3 1 7510.39 7586.21 89.07 o 3 3 1 12373.07 12590.32 311.75 o 5 3 1 29206.30 29174.17 324.31 o 7 3 1 2672.08 2779.91 43.91 o 9 3 1 2468.82 2386.90 44.13 o 11 3 1 2845.05 2865.48 52.24 o 13 3 1 4445.70 4409.68 83.65 o 15 3 1 1343.67 1388.26 60.62 o 17 3 1 65.46 77.16 21.48 o 19 3 1 392.11 337.98 56.76 o -20 4 1 1192.51 1051.45 125.87 o -18 4 1 2150.05 2036.38 175.84 o -16 4 1 315.75 399.30 43.79 o -14 4 1 5138.05 5059.83 111.23 o -12 4 1 5826.97 5703.40 123.70 o -10 4 1 2107.39 2036.20 69.54 o -8 4 1 2642.32 2639.00 58.97 o -6 4 1 2646.05 2553.51 42.34 o -4 4 1 13419.28 13237.21 85.04 o -2 4 1 773.07 836.12 19.21 o 0 4 1 937.74 943.43 24.45 o 2 4 1 12322.05 12106.96 230.20 o 4 4 1 28684.52 29576.48 311.52 o 6 4 1 5663.89 5398.38 94.36 o 8 4 1 3567.33 3691.75 54.43 o 10 4 1 862.31 860.94 24.46 o 12 4 1 7552.63 7316.36 94.49 o 14 4 1 1784.84 1782.41 65.80 o 16 4 1 1346.31 1347.28 84.02 o 18 4 1 994.08 993.94 94.29 o 20 4 1 600.65 660.63 83.53 o -19 5 1 804.15 884.21 125.28 o -17 5 1 827.88 920.98 74.71 o -15 5 1 4612.59 4467.75 151.90 o -13 5 1 2334.00 2277.99 72.58 o -11 5 1 2886.45 2861.11 88.11 o -9 5 1 828.86 850.20 41.45 o -7 5 1 7830.32 7645.31 77.23 o -5 5 1 9810.09 10131.98 93.76 o -3 5 1 7518.40 7611.93 60.09 o -1 5 1 4114.88 3952.93 44.87 o 1 5 1 10180.46 10268.64 86.65 o 3 5 1 5524.50 5790.29 194.41 o 5 5 1 1093.27 1014.32 31.09 o 7 5 1 1819.73 1779.22 59.71 o 9 5 1 5342.27 5345.06 88.04 o 11 5 1 9788.27 9563.58 227.01 o 13 5 1 614.29 641.66 43.77 o 15 5 1 767.74 788.48 66.63 o 17 5 1 395.09 496.64 67.23 o 19 5 1 4480.97 4439.10 208.46 o -18 6 1 532.04 520.13 121.88 o -16 6 1 434.31 424.94 53.23 o -14 6 1 468.63 431.24 50.58 o -12 6 1 1746.52 1813.58 76.73 o -10 6 1 7764.20 7268.17 181.09 o -8 6 1 3187.43 3154.19 53.79 o -6 6 1 2657.12 2632.38 52.95 o -4 6 1 2133.37 2118.54 37.78 o -2 6 1 15454.90 15744.74 135.79 o 0 6 1 15608.87 15868.83 117.21 o 2 6 1 79.80 77.14 12.48 o 4 6 1 209.86 210.89 15.85 o 6 6 1 2759.78 2816.13 55.70 o 8 6 1 4118.91 4017.32 122.78 o 10 6 1 1889.47 1694.74 99.13 o 12 6 1 75.05 103.15 29.92 o 14 6 1 2905.83 2798.82 122.74 o 16 6 1 2918.26 3014.69 135.26 o 18 6 1 1548.52 1705.52 107.17 o -17 7 1 1276.41 1369.32 96.32 o -15 7 1 36.03 -1.02 24.60 o -13 7 1 192.48 154.38 31.07 o -11 7 1 48.84 102.37 28.71 o -9 7 1 8253.14 7919.90 116.66 o -7 7 1 4476.00 4246.77 55.91 o -5 7 1 461.92 463.61 19.90 o -3 7 1 2308.47 2345.20 39.94 o -1 7 1 6098.00 5596.04 122.15 o 1 7 1 8219.11 8201.80 83.93 o 3 7 1 87.47 94.82 10.19 o 5 7 1 229.76 257.85 23.84 o 7 7 1 1867.92 1871.17 57.28 o 9 7 1 1528.72 1518.22 82.78 o 11 7 1 189.14 157.60 34.19 o 13 7 1 1154.92 1096.87 78.62 o 15 7 1 638.24 608.43 64.46 o 17 7 1 3655.91 3911.75 163.59 o -18 8 1 31.66 0.14 28.84 o -16 8 1 634.05 671.75 69.11 o -14 8 1 48.77 29.02 25.72 o -12 8 1 157.31 137.56 31.16 o -10 8 1 37.45 32.39 17.38 o -8 8 1 1075.45 1091.84 46.87 o -6 8 1 2360.40 2274.96 52.97 o -4 8 1 1945.05 1929.08 42.47 o -2 8 1 1747.31 1721.39 37.56 o 0 8 1 785.46 742.89 31.84 o 2 8 1 103.19 108.14 10.17 o 4 8 1 35.70 45.57 14.01 o 6 8 1 86.54 100.72 24.40 o 8 8 1 454.99 433.11 46.01 o 10 8 1 561.00 602.77 48.58 o 12 8 1 6.31 -0.21 23.24 o 14 8 1 352.77 316.46 46.81 o 16 8 1 924.06 987.86 84.69 o 18 8 1 439.05 448.78 68.39 o -17 9 1 6.90 -49.71 40.04 o -15 9 1 322.93 277.66 46.60 o -13 9 1 460.46 527.16 59.43 o -11 9 1 248.73 239.84 35.62 o -9 9 1 310.06 339.14 35.65 o -7 9 1 559.13 586.51 33.83 o -5 9 1 1254.99 1281.28 39.61 o -3 9 1 1754.04 1810.93 47.85 o -1 9 1 11.60 26.73 7.58 o 1 9 1 118.13 133.88 14.37 o 3 9 1 851.89 802.33 32.57 o 5 9 1 8.06 20.50 13.63 o 7 9 1 319.82 350.52 34.42 o 9 9 1 140.50 138.50 23.87 o 11 9 1 6.05 3.27 21.92 o 13 9 1 88.85 88.34 27.44 o 15 9 1 328.48 372.30 52.18 o 17 9 1 7.46 16.33 32.14 o -14 10 1 234.19 269.21 42.96 o -12 10 1 43.26 106.90 28.75 o -10 10 1 324.57 341.38 38.90 o -8 10 1 17.08 55.82 19.18 o -6 10 1 462.44 458.74 38.45 o -4 10 1 899.65 936.43 46.93 o -2 10 1 3.27 15.49 9.04 o 0 10 1 1063.47 1128.65 36.69 o 2 10 1 6.47 18.88 13.14 o 4 10 1 284.98 218.18 25.07 o 6 10 1 255.75 286.81 31.30 o 8 10 1 371.07 418.42 40.30 o 10 10 1 271.64 244.67 39.59 o 12 10 1 213.04 283.72 53.28 o 14 10 1 53.59 80.17 28.46 o -13 11 1 32.42 68.19 26.30 o -11 11 1 577.63 595.98 53.76 o -9 11 1 765.14 781.19 57.27 o -7 11 1 3498.24 3421.43 98.43 o -5 11 1 613.30 615.85 41.73 o -3 11 1 343.26 371.70 31.89 o -1 11 1 738.67 753.00 40.11 o 1 11 1 1061.64 1092.04 51.95 o 3 11 1 977.45 917.73 50.11 o 5 11 1 481.39 563.95 41.17 o 7 11 1 96.97 155.98 26.06 o 9 11 1 23.99 6.06 23.11 o 11 11 1 227.83 116.42 45.21 o 13 11 1 177.10 195.85 41.68 o -12 12 1 66.49 141.43 31.93 o -10 12 1 556.25 521.44 49.80 o -8 12 1 2977.49 3157.84 113.70 o -6 12 1 1816.76 1941.08 83.89 o -4 12 1 1711.45 1691.43 68.80 o -2 12 1 1926.25 1740.52 87.05 o 0 12 1 1106.01 1099.88 71.21 o 2 12 1 1227.34 1310.89 61.01 o 4 12 1 56.03 72.66 18.88 o 6 12 1 1277.74 1201.58 67.62 o 8 12 1 1070.31 1069.15 74.43 o 10 12 1 58.01 65.58 31.51 o 12 12 1 740.91 901.08 96.13 o -9 13 1 1285.49 1288.23 77.94 o -7 13 1 2613.08 2787.98 107.50 o -5 13 1 1906.12 1928.48 110.52 o -3 13 1 596.45 608.29 57.18 o -1 13 1 2017.83 1820.95 87.45 o 1 13 1 1735.82 1669.07 90.72 o 3 13 1 1043.93 1093.80 73.63 o 5 13 1 767.84 763.90 51.59 o 7 13 1 252.75 340.04 44.73 o 9 13 1 1582.13 1620.88 96.52 o -6 14 1 745.37 873.15 98.78 o -4 14 1 1291.77 1266.50 94.24 o -2 14 1 847.89 813.16 62.16 o 0 14 1 1858.76 1954.57 93.38 o 2 14 1 1239.73 1218.32 82.28 o 4 14 1 732.00 797.33 67.38 o 6 14 1 840.04 750.38 87.83 o -20 0 2 967.62 976.04 106.31 o -18 0 2 301.76 370.10 66.31 o -16 0 2 2950.84 3059.84 328.50 o -14 0 2 2793.19 2922.80 148.94 o -12 0 2 7602.64 8000.77 152.10 o -10 0 2 5298.30 5450.26 177.48 o -8 0 2 13207.12 12561.61 426.63 o -6 0 2 5028.37 4945.72 139.11 o -4 0 2 16753.88 15927.14 187.15 o -2 0 2 12394.44 12755.10 89.11 o 0 0 2 1965.77 2123.11 36.27 o 2 0 2 14107.92 13859.21 257.71 o 4 0 2 14620.61 13784.83 151.20 o 6 0 2 3456.99 3408.83 90.38 o 8 0 2 35947.50 35858.06 363.52 o 10 0 2 800.47 765.33 44.99 o 12 0 2 1871.57 1899.30 75.71 o 14 0 2 3071.42 3146.39 103.71 o 16 0 2 5173.62 5038.49 175.89 o 18 0 2 2132.71 2248.42 157.07 o 20 0 2 2102.96 1874.80 153.31 o -21 1 2 909.98 929.15 92.19 o -19 1 2 136.23 135.66 28.34 o -17 1 2 1421.58 1436.59 75.44 o -15 1 2 1868.25 1830.16 88.10 o -13 1 2 4285.40 4265.81 72.36 o -11 1 2 8028.11 7884.13 102.15 o -9 1 2 9220.26 9634.08 135.52 o -7 1 2 4809.05 4944.84 68.70 o -5 1 2 2372.67 2425.89 47.00 o -3 1 2 9836.60 9646.60 61.55 o -1 1 2 16408.78 16335.26 83.72 o 1 1 2 22397.38 22594.93 217.26 o 3 1 2 11344.81 11085.22 164.39 o 5 1 2 1940.93 1972.43 39.58 o 7 1 2 9465.41 9419.03 119.56 o 9 1 2 12672.61 12693.26 129.08 o 11 1 2 4943.39 4988.55 83.01 o 13 1 2 556.37 584.77 31.80 o 15 1 2 3032.73 3048.89 83.62 o 17 1 2 4096.49 4098.85 128.88 o 19 1 2 968.84 932.33 66.80 o -20 2 2 63.59 27.97 26.52 o -18 2 2 1730.81 1872.66 92.62 o -16 2 2 460.99 527.17 45.80 o -14 2 2 7367.85 7223.12 175.21 o -12 2 2 56.56 95.36 21.65 o -10 2 2 2610.46 2574.70 100.90 o -8 2 2 7745.60 7493.75 214.81 o -6 2 2 18209.76 18438.04 192.89 o -4 2 2 81.61 123.10 13.97 o -2 2 2 2887.99 2871.27 33.84 o 0 2 2 271.94 235.18 12.82 o 2 2 2 56538.76 55072.18 377.09 o 4 2 2 507.21 542.79 18.05 o 6 2 2 397.52 396.30 16.37 o 8 2 2 869.84 933.78 42.46 o 10 2 2 4737.83 4721.84 90.82 o 12 2 2 3405.66 3410.00 79.14 o 14 2 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