#------------------------------------------------------------------------------ #$Date: 2018-01-13 07:46:44 +0200 (Sat, 13 Jan 2018) $ #$Revision: 205157 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/08/2020893.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_2020893 _cell_angle_alpha 90.000 _cell_angle_beta 91.280 _cell_angle_gamma 90.000 _cell_length_a 16.8381 _cell_length_b 11.4349 _cell_length_c 7.9433 _exptl_crystal_F_000 819.51 _reflns_d_resolution_high 0.7699 _cod_data_source_file eg3233SrBasup12.hkl _cod_data_source_block SrBa _shelx_title ' BaSrSal run in space group C 2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 274.90 _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 1862.36 2153.14 30.44 o 6 0 0 261.18 338.30 30.49 o 8 0 0 39389.25 39520.37 370.69 o 10 0 0 18854.50 19371.59 236.28 o 12 0 0 2132.52 1980.46 90.38 o 14 0 0 841.00 845.41 43.67 o 16 0 0 8391.37 8274.29 148.27 o 18 0 0 3221.87 3353.51 114.96 o 20 0 0 4303.05 4265.02 216.03 o 3 1 0 41906.00 41651.68 161.28 o 5 1 0 3708.69 3996.22 28.43 o 7 1 0 23716.49 24072.72 150.90 o 9 1 0 8103.84 7781.41 90.91 o 11 1 0 3828.92 3751.67 57.23 o 13 1 0 3381.64 3367.56 62.91 o 15 1 0 4075.46 4075.20 74.14 o 17 1 0 3992.76 4009.98 79.02 o 19 1 0 4773.13 4695.66 109.04 o 21 1 0 2103.28 2134.53 75.39 o 0 2 0 1338.44 1560.82 33.58 o 2 2 0 15732.66 15953.57 90.71 o 4 2 0 11193.72 11473.70 78.43 o 6 2 0 22458.07 22451.10 117.44 o 8 2 0 979.88 892.83 22.02 o 10 2 0 5960.94 5864.42 82.50 o 12 2 0 2202.80 2233.22 52.99 o 14 2 0 4521.16 4478.24 82.53 o 16 2 0 2416.07 2424.58 59.78 o 18 2 0 3487.78 3474.23 80.46 o 20 2 0 489.42 491.35 38.80 o 1 3 0 1353.12 1207.70 13.02 o 3 3 0 9418.79 9129.19 49.74 o 5 3 0 12762.80 12582.23 101.33 o 7 3 0 1272.77 1235.81 22.88 o 9 3 0 140.44 161.47 9.28 o 11 3 0 1134.96 1178.03 28.57 o 13 3 0 4883.50 4951.78 85.47 o 15 3 0 3357.76 3367.27 79.98 o 17 3 0 21.52 -7.03 23.51 o 19 3 0 77.81 97.64 27.10 o 21 3 0 171.09 140.86 28.74 o 0 4 0 191.43 202.55 10.95 o 2 4 0 10136.74 10278.88 51.75 o 4 4 0 1762.51 1685.98 19.37 o 6 4 0 509.86 546.04 15.44 o 8 4 0 772.20 824.17 19.09 o 10 4 0 7.21 29.88 8.08 o 12 4 0 694.64 706.05 24.87 o 14 4 0 0.32 24.86 14.71 o 16 4 0 883.66 875.06 42.21 o 18 4 0 103.81 101.46 27.85 o 20 4 0 0.37 13.21 27.78 o 1 5 0 10849.57 11285.75 79.27 o 3 5 0 143.33 163.18 7.80 o 5 5 0 3561.18 3591.48 34.11 o 7 5 0 1892.28 2057.60 33.11 o 9 5 0 70.53 89.36 15.16 o 11 5 0 14.58 57.42 10.36 o 13 5 0 380.91 419.69 26.76 o 15 5 0 3586.71 3508.18 91.25 o 17 5 0 462.79 454.77 39.07 o 19 5 0 73.22 97.37 32.51 o 0 6 0 6481.30 6743.17 119.75 o 2 6 0 1379.68 1244.16 22.35 o 4 6 0 14601.33 14621.13 82.87 o 6 6 0 2395.23 2279.76 35.36 o 8 6 0 14034.34 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13 9 0 3481.74 3383.61 93.00 o 15 9 0 2437.53 2362.35 96.55 o 17 9 0 1625.57 1614.68 84.20 o 0 10 0 1981.82 1844.88 80.51 o 2 10 0 2638.71 2633.87 60.60 o 4 10 0 3723.66 3802.73 76.40 o 6 10 0 419.39 417.73 33.17 o 8 10 0 4311.69 4188.92 103.76 o 10 10 0 2021.11 2062.06 87.73 o 12 10 0 5833.53 6000.32 126.24 o 14 10 0 1337.91 1372.01 98.15 o 16 10 0 368.09 444.29 79.91 o 1 11 0 71.09 136.58 20.26 o 3 11 0 1192.34 1172.72 52.17 o 5 11 0 6029.24 5686.17 113.04 o 7 11 0 23.67 48.60 21.77 o 9 11 0 101.54 132.49 25.67 o 11 11 0 1286.22 1476.84 67.16 o 13 11 0 922.31 826.97 67.36 o 0 12 0 123.99 119.15 27.28 o 2 12 0 1115.77 1080.80 46.74 o 4 12 0 148.66 212.52 29.43 o 6 12 0 366.44 529.08 40.93 o 8 12 0 32.11 103.15 27.12 o 10 12 0 19.77 82.15 28.15 o 12 12 0 276.72 350.24 47.62 o 1 13 0 27.27 123.87 21.48 o 3 13 0 264.94 237.81 42.23 o 5 13 0 200.28 257.96 34.50 o 7 13 0 175.43 172.33 38.16 o 9 13 0 229.69 202.96 34.84 o 0 14 0 191.49 368.52 53.71 o 2 14 0 617.71 546.36 41.07 o 4 14 0 658.42 668.09 49.83 o 6 14 0 864.28 920.88 75.58 o -21 1 1 528.56 461.42 49.56 o -19 1 1 2481.95 2437.93 74.73 o -17 1 1 254.71 269.26 24.56 o -15 1 1 338.83 375.63 24.00 o -13 1 1 2299.48 2237.20 50.10 o -11 1 1 4202.73 4071.72 62.34 o -9 1 1 171.15 171.30 8.98 o -7 1 1 1980.70 1876.36 31.10 o -5 1 1 142.08 162.33 6.61 o -3 1 1 4138.15 4280.91 26.71 o -1 1 1 3791.20 3667.88 36.89 o 1 1 1 5109.58 5157.07 41.96 o 3 1 1 24324.68 24574.05 93.08 o 5 1 1 4610.87 4707.49 46.85 o 7 1 1 6779.55 6615.13 53.14 o 9 1 1 87.17 103.18 8.93 o 11 1 1 4446.90 4456.19 65.84 o 13 1 1 416.76 416.21 26.19 o 15 1 1 591.18 591.34 30.71 o 17 1 1 460.80 405.81 35.01 o 19 1 1 445.95 495.43 32.77 o 21 1 1 20.70 25.74 29.49 o -20 2 1 1818.04 1899.95 65.63 o -18 2 1 3328.35 3133.71 83.51 o -16 2 1 2801.95 2719.63 66.94 o -14 2 1 5626.06 5665.09 90.29 o -12 2 1 7115.87 6958.05 97.38 o -10 2 1 8034.44 8199.03 81.18 o -8 2 1 70.13 161.20 7.46 o -6 2 1 1675.35 1601.81 20.50 o -4 2 1 14079.74 14586.23 111.23 o -2 2 1 11345.14 11596.09 103.91 o 0 2 1 5072.57 5314.61 33.12 o 2 2 1 384.51 421.16 8.01 o 4 2 1 32574.11 33808.11 178.89 o 6 2 1 21255.37 21299.26 114.21 o 8 2 1 12001.86 12080.61 134.18 o 10 2 1 4098.50 3912.99 56.12 o 12 2 1 3604.39 3471.57 70.78 o 14 2 1 2849.76 2817.45 62.33 o 16 2 1 1036.97 1128.97 47.54 o 18 2 1 574.70 555.48 34.52 o 20 2 1 1382.20 1244.54 63.70 o -21 3 1 2272.97 2200.53 79.65 o -19 3 1 2581.39 2629.21 88.61 o -17 3 1 5705.42 5841.79 122.65 o -15 3 1 6414.55 6339.59 97.18 o -13 3 1 5981.03 5853.07 97.25 o -11 3 1 8384.25 8271.88 75.24 o -9 3 1 6299.13 6386.00 58.87 o -7 3 1 9312.38 9625.34 131.80 o -5 3 1 8068.27 7721.56 60.46 o -3 3 1 9340.43 9513.19 58.40 o -1 3 1 1330.63 1448.03 20.48 o 1 3 1 18304.07 18307.10 81.35 o 3 3 1 25218.61 25104.87 129.84 o 5 3 1 43153.95 44016.33 266.83 o 7 3 1 6436.05 6510.42 71.91 o 9 3 1 7561.85 7394.33 94.56 o 11 3 1 7501.33 7638.18 87.41 o 13 3 1 9370.43 9222.32 102.94 o 15 3 1 3210.39 3306.87 76.18 o 17 3 1 871.89 920.38 47.04 o 19 3 1 1651.78 1632.30 62.73 o 21 3 1 2348.54 2405.20 102.28 o -20 4 1 2558.40 2625.42 92.48 o -18 4 1 4449.38 4270.08 109.89 o -16 4 1 1676.65 1857.55 86.61 o -14 4 1 8069.68 8082.12 134.05 o -12 4 1 11481.73 11275.00 98.92 o -10 4 1 5945.90 6017.52 59.95 o -8 4 1 8291.42 8071.09 86.50 o -6 4 1 8420.12 8205.85 73.02 o -4 4 1 26087.68 26135.91 147.58 o -2 4 1 5372.72 5489.03 71.78 o 0 4 1 6448.00 6485.10 54.00 o 2 4 1 24804.28 24639.01 123.39 o 4 4 1 38868.38 39106.65 261.98 o 6 4 1 9512.41 9262.19 82.85 o 8 4 1 7830.05 8001.71 86.97 o 10 4 1 4706.38 4830.90 73.54 o 12 4 1 15025.05 14868.03 137.86 o 14 4 1 3667.26 3628.90 78.20 o 16 4 1 3117.81 3124.65 77.92 o 18 4 1 2279.74 2223.26 79.01 o 20 4 1 2359.75 2397.80 101.61 o -19 5 1 1698.75 1832.87 76.87 o -17 5 1 1180.04 1147.82 57.78 o -15 5 1 6945.43 7043.99 138.76 o -13 5 1 5060.13 5041.83 86.95 o -11 5 1 6909.51 6694.51 87.23 o -9 5 1 2945.70 2878.39 43.91 o -7 5 1 12766.20 12453.13 101.19 o -5 5 1 16299.72 16884.52 134.22 o -3 5 1 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1532.20 1658.56 71.31 o -15 7 1 88.22 98.16 24.19 o -13 7 1 219.29 245.28 23.96 o -11 7 1 47.75 115.52 29.99 o -9 7 1 6487.53 6473.37 87.25 o -7 7 1 5239.94 5034.27 64.67 o -5 7 1 692.54 727.08 16.66 o -3 7 1 2016.31 2018.55 33.93 o -1 7 1 4813.86 4521.77 63.65 o 1 7 1 7131.47 7122.74 76.65 o 3 7 1 98.41 121.49 9.11 o 5 7 1 142.64 198.97 10.98 o 7 7 1 1968.28 1940.38 42.14 o 9 7 1 1200.18 1240.63 31.99 o 11 7 1 151.72 191.71 17.93 o 13 7 1 862.89 942.74 46.81 o 15 7 1 794.77 904.11 54.49 o 17 7 1 3322.82 3510.58 101.31 o 19 7 1 52.63 57.26 40.27 o -18 8 1 16.34 62.56 35.56 o -16 8 1 297.10 366.77 37.03 o -14 8 1 2.71 25.95 17.75 o -12 8 1 0.43 48.73 16.48 o -10 8 1 295.02 310.39 22.42 o -8 8 1 142.77 220.55 17.91 o -6 8 1 1024.94 1018.38 23.63 o -4 8 1 630.21 671.26 22.88 o -2 8 1 229.42 310.97 18.00 o 0 8 1 18.50 108.11 12.16 o 2 8 1 5.45 44.01 9.23 o 4 8 1 68.16 69.16 8.94 o 6 8 1 2.90 55.77 9.49 o 8 8 1 15.92 54.25 10.90 o 10 8 1 37.93 86.56 12.94 o 12 8 1 107.91 136.34 20.75 o 14 8 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62.25 o 10 10 1 1313.36 1324.20 59.38 o 12 10 1 1303.98 1283.16 67.21 o 14 10 1 371.27 243.43 88.93 o -13 11 1 154.22 126.75 35.19 o -11 11 1 1776.92 1761.80 83.22 o -9 11 1 2725.82 2735.43 87.16 o -7 11 1 7752.23 7510.74 177.31 o -5 11 1 3201.33 3074.45 85.97 o -3 11 1 2515.77 2357.17 64.13 o -1 11 1 3159.83 3107.54 74.05 o 1 11 1 3830.21 3708.74 90.25 o 3 11 1 3401.03 3315.38 69.75 o 5 11 1 2475.20 2705.03 63.76 o 7 11 1 1374.44 1494.64 113.59 o 9 11 1 748.58 725.58 47.82 o 11 11 1 1248.35 1075.32 57.90 o 13 11 1 1663.15 1777.38 113.67 o -12 12 1 278.46 265.74 53.86 o -10 12 1 1414.48 1365.68 67.79 o -8 12 1 5116.91 5124.29 126.47 o -6 12 1 3718.03 3775.86 99.23 o -4 12 1 3545.51 3501.65 94.14 o -2 12 1 4445.51 4032.68 100.48 o 0 12 1 3354.22 3188.48 71.70 o 2 12 1 3352.79 3281.71 76.70 o 4 12 1 797.28 910.13 44.39 o 6 12 1 3231.77 3182.12 89.85 o 8 12 1 2886.21 2795.10 97.62 o 10 12 1 986.78 970.71 58.31 o 12 12 1 1994.11 2225.09 117.95 o -9 13 1 1955.44 1792.48 79.89 o -7 13 1 2716.14 2796.07 97.69 o -5 13 1 2536.33 2595.90 86.73 o -3 13 1 1208.89 1376.42 63.76 o -1 13 1 3273.53 2964.96 90.63 o 1 13 1 2986.77 2886.94 68.69 o 3 13 1 2065.69 1915.34 67.79 o 5 13 1 1689.75 1630.67 69.38 o 7 13 1 1014.28 1100.58 62.72 o 9 13 1 3019.84 2941.61 100.59 o -6 14 1 479.49 496.19 41.29 o -4 14 1 1122.44 1190.25 78.94 o -2 14 1 969.74 989.30 57.50 o 0 14 1 1928.65 2052.54 66.33 o 2 14 1 1214.24 1244.55 61.01 o 4 14 1 910.57 901.37 52.25 o 6 14 1 1136.70 1146.76 62.29 o -20 0 2 2174.33 2245.54 120.44 o -18 0 2 1636.88 1680.85 110.37 o -16 0 2 5777.42 5625.88 124.13 o -14 0 2 6293.85 6105.30 120.40 o -12 0 2 14597.18 14525.03 184.60 o -10 0 2 11121.95 11073.67 164.48 o -8 0 2 22130.08 21313.81 237.31 o -6 0 2 13064.40 13622.92 119.18 o -4 0 2 33358.41 33158.57 229.51 o -2 0 2 27489.85 27745.29 216.73 o 0 0 2 7270.31 7735.19 71.68 o 2 0 2 5268.22 5192.17 96.49 o 4 0 2 27945.01 26764.88 265.27 o 6 0 2 10413.75 10117.29 98.63 o 8 0 2 45699.55 44602.80 347.71 o 10 0 2 2483.96 2328.39 69.78 o 12 0 2 6577.10 6318.85 130.59 o 14 0 2 7132.51 7072.64 149.86 o 16 0 2 8773.12 8732.45 181.04 o 18 0 2 4157.63 4063.62 196.79 o 20 0 2 3183.07 3067.46 160.22 o -21 1 2 2042.66 2007.61 86.65 o -19 1 2 1018.81 1009.85 51.20 o -17 1 2 3051.05 2927.49 82.51 o -15 1 2 4754.95 4475.43 79.13 o -13 1 2 6722.04 6755.23 91.51 o -11 1 2 13261.89 13124.60 106.22 o -9 1 2 18581.31 18911.35 136.84 o -7 1 2 11959.71 11980.97 85.88 o -5 1 2 6979.03 7038.69 53.57 o -3 1 2 18801.69 18152.51 103.62 o -1 1 2 28548.41 28906.62 133.75 o 1 1 2 37337.54 37592.19 214.84 o 3 1 2 4386.23 4367.13 36.37 o 5 1 2 8057.19 7845.78 52.81 o 7 1 2 15850.13 15646.52 161.91 o 9 1 2 19969.02 19626.76 127.39 o 11 1 2 7915.19 8041.63 89.16 o 13 1 2 2536.52 2591.41 61.73 o 15 1 2 6722.34 6933.83 99.12 o 17 1 2 6157.33 6187.62 110.54 o 19 1 2 1694.31 1614.04 72.59 o 21 1 2 945.80 1015.05 61.39 o -20 2 2 329.62 302.18 43.12 o -18 2 2 3264.14 3195.12 80.28 o -16 2 2 975.55 1034.92 46.54 o -14 2 2 9652.15 9456.08 166.53 o -12 2 2 465.25 480.03 20.57 o -10 2 2 4027.85 4000.40 45.98 o -8 2 2 11056.18 11492.48 91.09 o -6 2 2 26880.29 27476.99 201.95 o -4 2 2 361.97 391.14 17.88 o -2 2 2 6478.93 6532.33 52.19 o 0 2 2 293.10 422.44 15.63 o 2 2 2 75568.03 72568.48 389.58 o 4 2 2 1555.74 1613.85 25.50 o 6 2 2 1839.43 1719.36 24.75 o 8 2 2 2733.74 2794.50 46.27 o 10 2 2 8530.85 8467.12 92.45 o 12 2 2 5764.89 5771.03 92.72 o 14 2 2 2821.14 2745.98 68.15 o 16 2 2 1339.49 1394.69 53.56 o 18 2 2 1724.47 1694.24 71.57 o 20 2 2 891.10 965.35 58.15 o -21 3 2 467.01 551.30 44.82 o -19 3 2 1317.29 1366.75 88.03 o -17 3 2 3642.77 3433.56 86.75 o -15 3 2 1131.37 1155.51 48.33 o -13 3 2 587.76 632.09 23.61 o -11 3 2 885.29 865.92 19.17 o -9 3 2 1337.28 1256.20 23.51 o -7 3 2 4096.11 4074.00 68.94 o -5 3 2 5810.17 6041.39 72.70 o -3 3 2 705.13 646.10 18.02 o -1 3 2 2695.41 2759.33 30.66 o 1 3 2 4920.29 4810.65 43.18 o 3 3 2 7981.23 7733.37 62.72 o 5 3 2 12165.70 12609.74 124.81 o 7 3 2 75.11 77.27 7.65 o 9 3 2 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2596.81 84.19 o -13 7 2 3659.38 3613.46 80.79 o -11 7 2 1086.71 1213.46 45.15 o -9 7 2 4573.53 4790.55 73.71 o -7 7 2 11592.73 11288.13 115.96 o -5 7 2 4423.59 4462.82 69.68 o -3 7 2 8666.97 8285.97 94.86 o -1 7 2 2136.90 2116.37 38.52 o 1 7 2 10609.33 10616.47 115.06 o 3 7 2 7988.10 7872.90 117.12 o 5 7 2 7341.68 7336.90 99.48 o 7 7 2 5985.97 5843.12 77.79 o 9 7 2 5916.22 5872.01 87.05 o 11 7 2 1419.59 1400.83 44.74 o 13 7 2 2508.07 2531.81 72.40 o 15 7 2 2914.77 3000.32 89.16 o 17 7 2 2725.37 2693.01 102.70 o -18 8 2 1749.45 1623.92 88.92 o -16 8 2 1791.43 1766.45 87.22 o -14 8 2 4847.56 5126.08 102.25 o -12 8 2 3416.54 3533.86 80.59 o -10 8 2 7396.64 7270.16 111.60 o -8 8 2 95.46 133.41 17.20 o -6 8 2 10675.28 10645.73 112.52 o -4 8 2 4760.74 4613.14 62.09 o -2 8 2 13777.66 13619.71 117.16 o 0 8 2 6709.46 6411.79 85.08 o 2 8 2 7406.59 7036.95 91.72 o 4 8 2 9028.70 8996.44 93.06 o 6 8 2 10079.25 10226.57 164.66 o 8 8 2 2936.61 2880.60 56.65 o 10 8 2 4878.38 5015.08 78.45 o 12 8 2 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