#------------------------------------------------------------------------------ #$Date: 2018-01-13 07:46:44 +0200 (Sat, 13 Jan 2018) $ #$Revision: 205157 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/08/2020889.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_2020889 _cell_angle_alpha 90.000 _cell_angle_beta 91.599 _cell_angle_gamma 90.000 _cell_length_a 16.6319 _cell_length_b 11.4995 _cell_length_c 7.7729 _exptl_crystal_F_000 773.50 _reflns_d_resolution_high 0.7698 _cod_data_source_file eg3233CaSr3070sup8.hkl _cod_data_source_block CaSr3070 _shelx_title ' CaSrSal1090 run in space group C 2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 243.11 _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 74.18 159.36 16.46 o 6 0 0 2941.70 2839.42 27.90 o 8 0 0 21861.46 21721.27 223.24 o 10 0 0 12307.83 12470.10 128.85 o 12 0 0 920.96 806.52 28.83 o 14 0 0 51.30 62.79 9.97 o 16 0 0 4034.25 3891.20 88.64 o 18 0 0 1620.41 1663.44 48.68 o 20 0 0 2073.87 2196.45 72.34 o 3 1 0 27654.77 28520.63 137.49 o 5 1 0 500.17 569.14 7.00 o 7 1 0 14469.36 14633.81 109.37 o 9 1 0 4641.65 4415.60 32.91 o 11 1 0 1143.65 1111.40 18.19 o 13 1 0 1046.78 993.38 23.22 o 15 1 0 1926.38 1841.23 29.18 o 17 1 0 1721.59 1723.95 36.43 o 19 1 0 2708.49 2659.97 48.94 o 21 1 0 1209.54 1102.68 38.04 o 0 2 0 388.14 564.57 7.92 o 2 2 0 11140.52 11957.46 31.16 o 4 2 0 5830.83 6021.40 25.83 o 6 2 0 16910.32 17253.93 66.50 o 8 2 0 189.05 166.40 4.72 o 10 2 0 3280.49 3209.77 32.52 o 12 2 0 905.28 880.80 23.49 o 14 2 0 2325.99 2213.91 31.12 o 16 2 0 1031.28 1068.10 25.76 o 18 2 0 2769.81 2594.30 51.49 o 20 2 0 171.90 176.49 19.12 o 1 3 0 1592.61 1505.16 9.48 o 3 3 0 8616.29 8659.71 36.66 o 5 3 0 12679.74 12838.38 74.31 o 7 3 0 1143.47 1089.70 15.71 o 9 3 0 45.28 54.72 3.45 o 11 3 0 377.08 358.23 7.85 o 13 3 0 3543.01 3432.01 36.66 o 15 3 0 3862.62 3780.68 43.99 o 17 3 0 27.33 50.56 11.05 o 19 3 0 10.65 10.96 17.66 o 21 3 0 49.84 24.86 17.57 o 0 4 0 24.44 25.47 3.14 o 2 4 0 7512.78 7841.33 49.14 o 4 4 0 3344.63 3345.44 21.32 o 6 4 0 1426.33 1437.12 17.42 o 8 4 0 1304.91 1320.12 20.50 o 10 4 0 3.87 9.13 3.66 o 12 4 0 1301.40 1211.39 18.98 o 14 4 0 11.64 18.74 8.72 o 16 4 0 1247.56 1236.73 28.88 o 18 4 0 11.37 5.02 17.93 o 20 4 0 13.02 -3.14 16.38 o 1 5 0 7213.53 7954.05 59.40 o 3 5 0 201.80 253.01 6.69 o 5 5 0 836.43 865.77 11.31 o 7 5 0 472.75 510.94 11.06 o 9 5 0 249.85 312.41 10.07 o 11 5 0 158.61 159.24 8.30 o 13 5 0 1483.51 1455.81 24.87 o 15 5 0 1481.87 1495.91 31.00 o 17 5 0 171.41 158.92 13.67 o 19 5 0 15.22 52.22 18.83 o 0 6 0 2568.46 2839.18 30.19 o 2 6 0 26.41 33.92 3.55 o 4 6 0 8133.42 8362.47 58.59 o 6 6 0 387.41 371.05 10.19 o 8 6 0 8404.86 8452.40 47.83 o 10 6 0 2155.02 2127.36 26.29 o 12 6 0 12.32 12.29 7.33 o 14 6 0 585.90 547.96 17.76 o 16 6 0 1941.89 1934.69 37.60 o 18 6 0 722.25 731.95 31.73 o 1 7 0 2833.86 2809.11 40.89 o 3 7 0 3458.70 3686.73 30.15 o 5 7 0 2708.44 2690.85 32.34 o 7 7 0 2027.45 1859.07 40.69 o 9 7 0 153.01 187.16 9.15 o 11 7 0 3644.22 3582.84 40.54 o 13 7 0 1438.49 1403.55 30.13 o 15 7 0 1428.73 1435.48 35.18 o 17 7 0 636.99 630.96 25.71 o 19 7 0 335.92 362.61 25.58 o 0 8 0 2362.59 2432.10 40.47 o 2 8 0 3594.60 3704.27 36.87 o 4 8 0 1769.48 1827.47 34.91 o 6 8 0 2813.07 2860.72 29.26 o 8 8 0 2126.06 2182.45 30.38 o 10 8 0 7629.32 7702.05 65.20 o 12 8 0 1086.05 1057.26 26.12 o 14 8 0 2664.37 2677.12 47.14 o 16 8 0 241.76 233.56 17.69 o 18 8 0 1711.06 1817.58 43.60 o 1 9 0 1664.01 1720.29 29.24 o 3 9 0 1669.25 1720.59 30.48 o 5 9 0 3240.28 3340.35 39.01 o 7 9 0 4085.29 4122.21 43.09 o 9 9 0 2914.67 2971.32 37.78 o 11 9 0 4519.27 4578.97 61.75 o 13 9 0 1986.92 2004.08 44.19 o 15 9 0 1235.39 1292.86 37.81 o 17 9 0 1166.06 1186.29 41.59 o 0 10 0 1740.15 1726.05 63.72 o 2 10 0 2136.46 2146.09 35.29 o 4 10 0 2832.69 3031.80 40.91 o 6 10 0 180.99 184.26 11.86 o 8 10 0 4382.79 4424.74 52.20 o 10 10 0 2120.70 2073.12 39.63 o 12 10 0 5293.01 5524.85 74.48 o 14 10 0 1328.48 1402.98 42.85 o 16 10 0 342.94 369.32 26.15 o 1 11 0 155.37 209.09 16.44 o 3 11 0 1537.88 1622.91 36.88 o 5 11 0 7507.39 7353.66 77.17 o 7 11 0 209.53 218.56 14.47 o 9 11 0 274.99 255.39 18.22 o 11 11 0 2102.11 2216.47 48.21 o 13 11 0 1812.10 1887.28 46.78 o 0 12 0 43.86 71.21 18.86 o 2 12 0 2144.97 2096.48 43.78 o 4 12 0 139.73 157.05 14.55 o 6 12 0 1390.55 1445.03 35.12 o 8 12 0 396.00 439.04 22.03 o 10 12 0 521.21 586.81 27.41 o 12 12 0 13.03 36.02 15.97 o 1 13 0 687.81 686.94 27.91 o 3 13 0 33.54 45.77 13.33 o 5 13 0 61.04 70.53 14.04 o 7 13 0 67.43 75.58 15.98 o 9 13 0 18.68 37.20 15.67 o 0 14 0 164.07 160.07 25.85 o 2 14 0 0.50 -19.72 13.72 o 4 14 0 13.27 6.28 14.07 o 6 14 0 106.61 92.20 17.37 o -21 1 1 321.76 300.39 23.17 o -19 1 1 1288.03 1288.81 35.47 o -17 1 1 6.21 12.07 10.23 o -15 1 1 79.09 78.46 10.58 o -13 1 1 1571.70 1377.21 32.28 o -11 1 1 2441.75 2090.59 32.94 o -9 1 1 8.87 19.26 2.49 o -7 1 1 663.60 642.01 9.43 o -5 1 1 882.55 805.72 9.42 o -3 1 1 1830.57 1939.75 13.95 o -1 1 1 5957.94 5876.29 46.71 o 1 1 1 3412.89 3500.83 16.75 o 3 1 1 19975.00 20266.79 67.68 o 5 1 1 1974.90 1984.00 11.41 o 7 1 1 4099.05 3857.43 21.52 o 9 1 1 42.26 59.27 3.86 o 11 1 1 2977.91 2927.75 34.40 o 13 1 1 84.43 84.90 7.29 o 15 1 1 120.74 118.91 9.29 o 17 1 1 121.89 111.26 12.14 o 19 1 1 354.44 364.62 19.50 o 21 1 1 70.94 91.57 17.06 o -20 2 1 893.75 979.76 34.82 o -18 2 1 1710.39 1627.13 41.40 o -16 2 1 1138.37 1158.56 29.82 o -14 2 1 3124.17 3122.03 65.90 o -12 2 1 3661.30 3435.86 41.43 o -10 2 1 3642.02 3568.69 29.48 o -8 2 1 1232.08 1407.85 17.82 o -6 2 1 285.74 256.82 6.81 o -4 2 1 7679.08 7823.78 48.88 o -2 2 1 5634.54 5902.79 21.51 o 0 2 1 1669.04 1853.35 10.10 o 2 2 1 2466.99 2423.29 11.29 o 4 2 1 20005.19 20875.21 71.72 o 6 2 1 12391.42 12433.96 46.42 o 8 2 1 7116.62 7133.34 36.69 o 10 2 1 2027.58 1925.96 18.54 o 12 2 1 1372.34 1256.72 19.52 o 14 2 1 943.70 933.08 20.12 o 16 2 1 190.95 191.30 12.69 o 18 2 1 93.93 98.06 15.05 o 20 2 1 530.27 501.80 26.77 o -21 3 1 1094.44 1059.67 34.50 o -19 3 1 1099.42 1176.70 36.46 o -17 3 1 3514.56 3598.81 53.47 o -15 3 1 2687.36 2543.50 36.73 o -13 3 1 2467.49 2360.28 37.95 o -11 3 1 4301.60 4115.10 40.90 o -9 3 1 2522.43 2644.23 25.72 o -7 3 1 3347.66 3494.91 30.48 o -5 3 1 1978.54 1770.25 23.39 o -3 3 1 3676.79 3791.33 24.97 o -1 3 1 52.22 81.61 2.78 o 1 3 1 8473.03 9059.51 34.91 o 3 3 1 13610.37 13855.45 85.73 o 5 3 1 30788.53 31706.22 142.67 o 7 3 1 2942.05 3073.23 21.05 o 9 3 1 2864.98 2750.89 27.95 o 11 3 1 3126.78 3064.98 27.27 o 13 3 1 4751.49 4568.91 51.82 o 15 3 1 1439.20 1411.39 29.72 o 17 3 1 100.76 104.25 12.99 o 19 3 1 471.75 419.30 23.95 o -20 4 1 1129.49 1155.64 37.73 o -18 4 1 2184.42 2176.22 44.18 o -16 4 1 389.64 422.38 18.29 o -14 4 1 5234.95 5109.58 53.04 o -12 4 1 6097.16 5992.90 56.28 o -10 4 1 2403.60 2392.79 27.57 o -8 4 1 3183.22 3207.48 31.75 o -6 4 1 3283.57 3242.06 43.45 o -4 4 1 14824.93 15409.78 60.35 o -2 4 1 1117.14 1212.17 11.33 o 0 4 1 1325.12 1423.72 13.17 o 2 4 1 14033.89 14792.75 58.06 o 4 4 1 29948.43 31308.78 124.05 o 6 4 1 6100.68 6182.26 58.49 o 8 4 1 3822.68 3816.59 70.11 o 10 4 1 1142.10 1122.00 15.58 o 12 4 1 8256.55 7829.13 81.22 o 14 4 1 1912.42 1872.76 30.44 o 16 4 1 1411.46 1385.79 30.89 o 18 4 1 1011.29 970.76 33.29 o 20 4 1 689.87 760.76 37.05 o -19 5 1 828.09 854.84 35.11 o -17 5 1 825.96 854.02 27.87 o -15 5 1 4637.26 4671.61 52.56 o -13 5 1 2514.54 2494.02 34.47 o -11 5 1 3285.27 3279.81 36.93 o -9 5 1 1035.52 1022.67 20.24 o -7 5 1 8545.12 8582.14 62.31 o -5 5 1 10644.62 11372.84 57.45 o -3 5 1 8676.11 9091.27 41.18 o -1 5 1 5078.69 5190.89 30.81 o 1 5 1 11318.38 11828.25 107.18 o 3 5 1 5987.83 6309.69 31.69 o 5 5 1 1308.86 1232.57 13.17 o 7 5 1 2167.87 2174.27 38.74 o 9 5 1 5949.75 6096.29 54.00 o 11 5 1 10016.85 9945.40 59.54 o 13 5 1 694.17 692.37 16.16 o 15 5 1 938.08 932.58 25.08 o 17 5 1 501.30 477.37 23.91 o 19 5 1 4327.81 4469.85 83.50 o -18 6 1 601.27 629.33 26.35 o -16 6 1 487.31 509.18 19.13 o -14 6 1 494.48 519.46 18.19 o -12 6 1 1778.51 1731.61 59.95 o -10 6 1 8282.83 8119.38 61.81 o -8 6 1 3642.40 3787.01 35.61 o -6 6 1 2873.86 3049.52 30.36 o -4 6 1 2485.56 2464.00 21.91 o -2 6 1 16575.27 17457.13 116.66 o 0 6 1 17119.95 17829.54 121.65 o 2 6 1 132.49 114.53 5.46 o 4 6 1 298.64 339.20 8.45 o 6 6 1 3067.33 3207.09 36.53 o 8 6 1 4590.08 4262.58 64.83 o 10 6 1 2007.24 1975.39 23.83 o 12 6 1 120.04 131.48 9.33 o 14 6 1 3041.19 3036.91 48.45 o 16 6 1 2959.37 2897.69 54.07 o 18 6 1 1527.60 1691.38 46.38 o -19 7 1 214.67 277.44 23.53 o -17 7 1 1318.90 1357.24 36.04 o -15 7 1 52.70 56.64 11.65 o -13 7 1 230.12 228.83 13.03 o -11 7 1 57.22 59.79 8.24 o -9 7 1 8239.35 8206.11 57.50 o -7 7 1 4810.71 4797.50 54.08 o -5 7 1 550.02 631.70 14.43 o -3 7 1 2507.51 2568.81 23.76 o -1 7 1 6483.65 6409.30 44.92 o 1 7 1 8506.22 8896.76 54.68 o 3 7 1 120.80 141.82 6.64 o 5 7 1 166.05 188.40 7.89 o 7 7 1 2104.38 2115.74 29.76 o 9 7 1 1651.65 1520.66 42.84 o 11 7 1 216.65 244.12 17.85 o 13 7 1 1152.63 1174.05 29.32 o 15 7 1 687.83 677.53 24.51 o 17 7 1 3519.75 3712.31 59.21 o -18 8 1 32.27 -4.28 15.59 o -16 8 1 634.13 668.57 26.30 o -14 8 1 60.89 49.21 12.72 o -12 8 1 152.66 161.70 12.72 o -10 8 1 34.43 45.80 7.74 o -8 8 1 1023.07 1060.63 23.84 o -6 8 1 2384.60 2338.61 33.09 o -4 8 1 1939.12 1890.92 32.19 o -2 8 1 1701.96 1739.96 22.65 o 0 8 1 741.55 709.70 14.99 o 2 8 1 135.39 148.65 8.94 o 4 8 1 23.95 27.11 4.88 o 6 8 1 123.77 123.73 6.79 o 8 8 1 452.24 463.10 14.42 o 10 8 1 544.40 540.55 18.99 o 12 8 1 6.38 36.73 12.15 o 14 8 1 355.47 357.53 19.17 o 16 8 1 836.72 901.04 30.10 o 18 8 1 390.97 405.53 24.96 o -17 9 1 5.23 2.92 16.16 o -15 9 1 303.71 319.09 23.61 o -13 9 1 435.99 454.24 20.49 o -11 9 1 278.99 286.46 15.75 o -9 9 1 247.71 262.69 13.99 o -7 9 1 488.54 499.13 17.46 o -5 9 1 1153.33 1215.49 27.27 o -3 9 1 1961.85 2015.82 28.14 o -1 9 1 31.02 46.85 7.03 o 1 9 1 92.68 90.76 8.76 o 3 9 1 883.20 877.54 21.31 o 5 9 1 7.72 11.55 6.34 o 7 9 1 359.21 348.94 11.85 o 9 9 1 144.51 147.00 10.49 o 11 9 1 4.81 15.79 11.21 o 13 9 1 68.46 73.59 14.52 o 15 9 1 278.44 301.84 21.23 o 17 9 1 0.39 18.44 18.15 o -14 10 1 244.72 213.01 19.08 o -12 10 1 53.81 70.37 13.09 o -10 10 1 374.42 382.17 19.11 o -8 10 1 53.48 51.87 11.13 o -6 10 1 626.44 703.51 23.62 o -4 10 1 1023.12 1091.98 23.65 o -2 10 1 15.41 41.53 8.55 o 0 10 1 1238.24 1266.77 25.42 o 2 10 1 23.73 30.61 8.59 o 4 10 1 356.33 300.58 14.80 o 6 10 1 207.63 248.39 14.12 o 8 10 1 419.05 438.88 20.02 o 10 10 1 314.54 333.68 21.12 o 12 10 1 236.92 222.57 20.56 o 14 10 1 26.05 38.04 15.53 o -13 11 1 28.99 43.57 14.84 o -11 11 1 650.57 660.71 27.55 o -9 11 1 902.65 940.98 28.53 o -7 11 1 3815.62 3791.72 49.89 o -5 11 1 812.85 849.87 22.67 o -3 11 1 480.75 578.85 22.85 o -1 11 1 905.98 966.07 29.23 o 1 11 1 1284.02 1273.33 30.00 o 3 11 1 1138.88 1069.62 26.28 o 5 11 1 626.65 740.20 22.69 o 7 11 1 166.55 177.95 15.23 o 9 11 1 51.47 69.73 12.36 o 11 11 1 269.09 236.19 19.60 o 13 11 1 248.27 230.15 20.60 o -12 12 1 41.57 93.63 17.96 o -10 12 1 601.14 586.48 26.83 o -8 12 1 3298.57 3465.01 58.01 o -6 12 1 2071.95 2140.49 42.96 o -4 12 1 1949.10 1968.25 39.97 o -2 12 1 2190.30 2086.02 43.68 o 0 12 1 1354.78 1401.31 36.08 o 2 12 1 1485.35 1510.34 37.51 o 4 12 1 125.56 175.64 14.67 o 6 12 1 1467.39 1494.01 38.74 o 8 12 1 1264.51 1225.24 39.86 o 10 12 1 107.37 114.87 18.14 o 12 12 1 898.52 979.06 35.77 o -9 13 1 1389.20 1252.81 45.80 o -7 13 1 2739.39 2763.99 60.14 o -5 13 1 2109.45 2210.28 49.40 o -3 13 1 753.38 811.77 27.91 o -1 13 1 2259.45 2121.21 46.56 o 1 13 1 2039.54 2019.95 45.31 o 3 13 1 1263.21 1272.12 34.39 o 5 13 1 959.00 956.84 33.31 o 7 13 1 375.74 434.81 24.58 o 9 13 1 1787.32 1763.93 49.58 o -6 14 1 829.63 830.15 32.49 o -4 14 1 1362.31 1292.53 36.91 o -2 14 1 990.54 976.93 31.96 o 0 14 1 2113.22 2194.29 49.18 o 2 14 1 1424.37 1412.88 38.04 o 4 14 1 899.18 959.81 35.42 o 6 14 1 963.10 889.57 34.64 o -20 0 2 966.36 977.38 43.36 o -18 0 2 379.24 388.67 27.50 o -16 0 2 2971.04 2862.88 63.39 o -14 0 2 2981.76 2930.79 75.58 o -12 0 2 7909.21 7074.26 246.47 o -10 0 2 5678.45 5463.51 49.73 o -8 0 2 13846.26 13479.39 157.10 o -6 0 2 5775.99 6233.69 69.94 o -4 0 2 18399.49 18753.61 118.92 o -2 0 2 14052.09 14281.26 121.03 o 0 0 2 2455.00 2606.16 20.71 o 2 0 2 12765.27 12471.78 56.04 o 4 0 2 15783.93 15552.48 101.77 o 6 0 2 4188.24 4142.93 36.07 o 8 0 2 36776.58 37028.05 296.00 o 10 0 2 947.55 876.02 19.30 o 12 0 2 2195.19 1979.95 65.66 o 14 0 2 3307.11 3277.89 79.36 o 16 0 2 5193.06 5156.29 83.76 o 18 0 2 2121.35 2117.80 58.29 o 20 0 2 1960.75 1931.73 59.88 o -21 1 2 918.01 959.02 34.19 o -19 1 2 180.49 193.34 16.34 o -17 1 2 1478.84 1442.26 33.02 o -15 1 2 2010.57 1881.38 36.72 o -13 1 2 4269.43 4180.70 44.89 o -11 1 2 8295.45 8049.17 62.40 o -9 1 2 9978.17 10309.75 73.42 o -7 1 2 5424.23 5516.45 39.20 o -5 1 2 2800.08 2922.66 29.55 o -3 1 2 10894.03 10684.63 66.60 o -1 1 2 17780.76 18224.94 91.74 o 1 1 2 23999.39 24534.12 70.05 o 3 1 2 10189.19 10101.11 36.02 o 5 1 2 2557.16 2489.34 14.96 o 7 1 2 10110.02 10219.86 48.37 o 9 1 2 13244.47 13056.46 82.80 o 11 1 2 5132.42 5065.57 53.99 o 13 1 2 700.84 688.40 18.45 o 15 1 2 3226.79 3040.56 91.33 o 17 1 2 3989.10 4017.91 57.83 o 19 1 2 932.13 956.37 31.09 o 21 1 2 191.92 183.57 20.00 o -20 2 2 73.39 77.22 14.55 o -18 2 2 1779.54 1864.97 36.93 o -16 2 2 477.14 531.79 19.58 o -14 2 2 7245.35 6657.86 76.88 o -12 2 2 37.11 43.35 6.64 o -10 2 2 2701.60 2661.48 32.92 o -8 2 2 8107.97 8104.81 50.64 o -6 2 2 19182.94 19990.02 94.63 o -4 2 2 55.71 75.73 3.42 o -2 2 2 3330.78 3366.38 20.29 o 0 2 2 155.43 130.27 3.95 o 2 2 2 59100.57 59716.74 371.85 o 4 2 2 655.70 684.32 8.42 o 6 2 2 550.11 519.21 9.44 o 8 2 2 1070.99 1079.91 19.74 o 10 2 2 5056.58 5046.84 38.03 o 12 2 2 3598.82 3518.68 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