#------------------------------------------------------------------------------ #$Date: 2018-01-13 07:46:44 +0200 (Sat, 13 Jan 2018) $ #$Revision: 205157 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/08/2020891.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_2020891 _cell_angle_alpha 90.000 _cell_angle_beta 91.510 _cell_angle_gamma 90.000 _cell_length_a 16.6693 _cell_length_b 11.4865 _cell_length_c 7.8446 _exptl_crystal_F_000 788.08 _reflns_d_resolution_high 0.7697 _cod_data_source_file eg3233CaSr1090sup10.hkl _cod_data_source_block CaSr1090 _shelx_title ' CaSrSal1090 run in space group C 2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 253.44 _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 0 284.94 373.84 26.03 o 6 0 0 1857.03 1960.53 64.55 o 8 0 0 26725.82 26366.67 357.80 o 10 0 0 14680.13 15124.12 218.10 o 12 0 0 1369.35 1311.34 66.81 o 14 0 0 180.42 154.14 32.82 o 16 0 0 5647.66 5959.98 221.62 o 18 0 0 2323.33 2341.16 178.74 o 20 0 0 3099.07 3288.45 218.16 o 3 1 0 31929.94 31110.94 152.69 o 5 1 0 1163.73 1257.06 29.25 o 7 1 0 17266.35 16819.09 246.75 o 9 1 0 5829.92 5584.63 76.51 o 11 1 0 1922.54 1853.11 62.72 o 13 1 0 1742.30 1670.21 65.89 o 15 1 0 2733.23 2696.16 84.80 o 17 1 0 2614.18 2743.69 122.18 o 19 1 0 3799.64 3709.02 201.78 o 21 1 0 1711.87 1523.51 161.70 o 0 2 0 730.02 897.86 32.68 o 2 2 0 12741.53 13032.98 116.40 o 4 2 0 7610.84 7760.15 86.49 o 6 2 0 19230.65 18654.42 141.02 o 8 2 0 459.98 396.75 22.38 o 10 2 0 4261.27 4365.58 76.58 o 12 2 0 1365.32 1445.50 59.17 o 14 2 0 3238.76 3242.29 95.12 o 16 2 0 1634.46 1729.34 76.02 o 18 2 0 3456.54 3352.29 136.09 o 20 2 0 309.22 340.93 59.96 o 1 3 0 1265.84 1149.63 36.33 o 3 3 0 9474.61 9228.97 75.26 o 5 3 0 13691.85 13899.27 188.48 o 7 3 0 1463.74 1483.52 40.72 o 9 3 0 115.52 136.12 15.16 o 11 3 0 722.19 714.91 31.65 o 13 3 0 4404.70 4455.13 94.55 o 15 3 0 4267.07 4236.46 99.85 o 17 3 0 50.58 72.64 30.08 o 19 3 0 34.33 29.02 38.88 o 21 3 0 127.84 152.47 57.87 o 0 4 0 14.41 18.00 8.64 o 2 4 0 7194.16 7612.16 116.07 o 4 4 0 3329.78 3215.24 47.07 o 6 4 0 1441.11 1489.04 39.65 o 8 4 0 1397.30 1473.47 44.57 o 10 4 0 18.97 31.54 11.48 o 12 4 0 1421.83 1380.26 45.56 o 14 4 0 31.19 7.59 16.34 o 16 4 0 1306.35 1234.47 72.79 o 18 4 0 16.46 27.29 32.28 o 20 4 0 22.32 140.46 99.50 o 1 5 0 7071.09 7259.98 116.78 o 3 5 0 143.51 163.77 16.14 o 5 5 0 1114.40 1079.98 36.17 o 7 5 0 589.11 677.81 29.61 o 9 5 0 186.87 229.52 20.75 o 11 5 0 153.60 153.82 18.07 o 13 5 0 1362.72 1328.00 59.36 o 15 5 0 1883.83 1872.07 96.15 o 17 5 0 203.19 201.99 54.50 o 19 5 0 8.11 71.32 107.81 o 0 6 0 2859.02 2952.09 125.17 o 2 6 0 108.75 103.76 14.42 o 4 6 0 8928.37 8731.86 129.89 o 6 6 0 595.41 572.41 26.10 o 8 6 0 8929.25 8831.29 110.88 o 10 6 0 1830.67 1873.15 66.16 o 12 6 0 82.02 62.41 18.18 o 14 6 0 895.19 874.26 57.57 o 16 6 0 2323.12 2330.69 139.07 o 18 6 0 893.92 756.54 89.05 o 1 7 0 3573.72 3464.42 79.07 o 3 7 0 4070.99 4066.10 81.28 o 5 7 0 3303.55 3306.03 87.65 o 7 7 0 2420.59 2455.38 91.43 o 9 7 0 478.68 484.26 43.53 o 11 7 0 4923.01 4911.26 126.19 o 13 7 0 1939.11 1870.07 71.61 o 15 7 0 1803.17 1886.96 128.59 o 17 7 0 810.94 850.83 91.76 o 19 7 0 611.60 555.34 83.15 o 0 8 0 2884.78 2820.59 118.82 o 2 8 0 4299.20 4183.77 88.55 o 4 8 0 2372.83 2392.03 70.99 o 6 8 0 3677.55 3623.63 117.10 o 8 8 0 3029.46 3036.15 108.21 o 10 8 0 8665.94 8977.82 179.01 o 12 8 0 1601.93 1623.50 77.32 o 14 8 0 3258.96 3344.63 166.59 o 16 8 0 489.05 410.86 69.20 o 18 8 0 2287.29 2376.70 154.94 o 1 9 0 2224.09 2063.39 69.38 o 3 9 0 2271.99 2247.67 109.97 o 5 9 0 3986.15 4190.15 127.43 o 7 9 0 4772.86 4699.98 142.17 o 9 9 0 3606.21 3683.10 117.00 o 11 9 0 5270.84 5352.70 145.20 o 13 9 0 2556.66 2657.23 121.35 o 15 9 0 1702.44 2026.21 141.33 o 17 9 0 1528.09 1528.67 126.27 o 0 10 0 2149.28 2098.02 105.12 o 2 10 0 2588.61 2646.20 91.46 o 4 10 0 3403.95 3747.45 141.81 o 6 10 0 433.74 511.29 44.78 o 8 10 0 4804.08 5103.77 251.87 o 10 10 0 2431.10 2443.91 103.12 o 12 10 0 5614.81 5709.76 203.79 o 14 10 0 1645.88 1784.85 150.78 o 16 10 0 520.07 711.10 93.64 o 1 11 0 300.05 311.98 49.54 o 3 11 0 1824.39 1861.50 104.02 o 5 11 0 7491.83 6903.89 254.17 o 7 11 0 317.15 324.69 43.67 o 9 11 0 383.98 348.57 43.50 o 11 11 0 2212.66 2564.89 137.28 o 13 11 0 1846.77 1851.85 123.39 o 0 12 0 17.99 -56.52 57.76 o 2 12 0 2218.38 2386.92 125.30 o 4 12 0 135.32 118.74 42.59 o 6 12 0 1287.79 1407.76 95.55 o 8 12 0 458.68 508.33 56.80 o 10 12 0 492.83 610.26 93.76 o 12 12 0 19.66 -4.57 40.27 o 1 13 0 612.90 625.74 74.31 o 3 13 0 27.56 -65.72 46.24 o 5 13 0 56.64 87.35 46.94 o 7 13 0 49.97 29.27 45.31 o 9 13 0 14.71 116.81 59.47 o 0 14 0 81.47 168.85 75.23 o 2 14 0 5.02 31.53 48.40 o 4 14 0 24.83 67.10 55.31 o 6 14 0 118.81 83.37 53.29 o -21 1 1 396.82 265.54 72.25 o -19 1 1 1807.46 1773.52 120.12 o -17 1 1 26.68 14.15 21.88 o -15 1 1 153.15 208.67 32.76 o -13 1 1 1847.86 1857.93 69.62 o -11 1 1 2993.53 2864.96 70.23 o -9 1 1 15.12 30.47 12.21 o -7 1 1 938.76 1003.74 38.29 o -5 1 1 646.84 667.17 20.44 o -3 1 1 2394.82 2772.35 42.30 o -1 1 1 5516.26 5613.09 150.62 o 1 1 1 3780.92 3897.81 53.90 o 3 1 1 21099.19 20030.69 103.28 o 5 1 1 2409.13 2470.50 44.65 o 7 1 1 4830.22 4447.21 111.62 o 9 1 1 17.68 42.55 8.11 o 11 1 1 3405.04 3302.51 89.99 o 13 1 1 128.65 112.77 21.77 o 15 1 1 215.42 144.97 45.17 o 17 1 1 195.52 146.44 34.95 o 19 1 1 427.66 408.70 52.55 o 21 1 1 71.15 118.94 54.52 o -20 2 1 1235.82 1160.76 109.75 o -18 2 1 2304.30 2316.57 130.47 o -16 2 1 1685.06 1675.20 73.44 o -14 2 1 3954.12 4024.10 104.49 o -12 2 1 4671.81 4786.52 88.92 o -10 2 1 4770.93 5002.74 84.38 o -8 2 1 789.89 973.59 33.92 o -6 2 1 552.45 554.05 22.99 o -4 2 1 9145.02 9924.22 111.33 o -2 2 1 6867.68 7156.54 109.29 o 0 2 1 2290.48 2281.35 33.77 o 2 2 1 1761.10 1689.34 24.97 o 4 2 1 22844.45 22907.38 129.25 o 6 2 1 14616.42 14197.33 105.95 o 8 2 1 8321.33 8196.38 93.50 o 10 2 1 2501.29 2383.11 53.54 o 12 2 1 1832.42 1638.96 72.38 o 14 2 1 1371.17 1337.20 81.16 o 16 2 1 370.10 340.31 40.50 o 18 2 1 192.02 195.23 35.67 o 20 2 1 805.34 921.68 76.36 o -21 3 1 1616.72 1722.66 194.84 o -19 3 1 1593.04 1427.24 97.79 o -17 3 1 4525.49 4488.24 137.63 o -15 3 1 3783.52 3623.72 104.68 o -13 3 1 3535.28 3653.21 96.90 o -11 3 1 5434.50 5513.28 94.54 o -9 3 1 3568.94 3851.80 101.77 o -7 3 1 4760.91 5259.83 83.33 o -5 3 1 3231.55 3088.33 51.51 o -3 3 1 4863.30 5003.85 81.50 o -1 3 1 173.67 209.63 9.59 o 1 3 1 10691.47 10437.09 126.11 o 3 3 1 16208.09 15487.19 209.48 o 5 3 1 34237.32 32775.87 378.61 o 7 3 1 3822.04 3921.47 74.73 o 9 3 1 3924.20 3616.92 82.04 o 11 3 1 4093.38 4171.46 78.25 o 13 3 1 5990.55 6019.12 122.43 o 15 3 1 1976.84 1875.10 77.75 o 17 3 1 279.34 256.81 37.04 o 19 3 1 771.95 842.29 75.05 o 21 3 1 1542.94 1587.73 185.11 o -20 4 1 1706.52 1410.94 136.65 o -18 4 1 3137.60 2883.89 131.88 o -16 4 1 775.33 835.72 59.17 o -14 4 1 6418.27 6523.42 132.47 o -12 4 1 7852.54 8048.22 107.53 o -10 4 1 3487.62 3595.56 66.48 o -8 4 1 4616.10 4648.27 79.92 o -6 4 1 4618.90 4552.02 59.81 o -4 4 1 17746.05 17636.84 142.51 o -2 4 1 2063.98 2065.66 40.70 o 0 4 1 2506.74 2320.97 27.23 o 2 4 1 16639.84 16113.82 140.31 o 4 4 1 32473.00 30764.77 340.24 o 6 4 1 7015.18 6892.85 93.18 o 8 4 1 5020.11 4861.74 77.37 o 10 4 1 1939.74 1938.17 44.93 o 12 4 1 10327.76 10215.86 155.20 o 14 4 1 2564.00 2504.35 90.05 o 16 4 1 1969.87 1938.03 80.34 o 18 4 1 1475.97 1431.86 117.17 o 20 4 1 1185.31 1349.29 132.16 o -19 5 1 1265.14 1326.54 112.00 o -17 5 1 1085.48 1091.52 80.98 o -15 5 1 5950.08 5808.77 148.69 o -13 5 1 3532.55 3773.88 87.69 o -11 5 1 4606.37 4564.84 91.22 o -9 5 1 1670.10 1640.54 49.75 o -7 5 1 10195.24 9940.82 145.15 o -5 5 1 12602.99 13242.88 136.11 o -3 5 1 10853.10 10798.01 216.57 o -1 5 1 7286.84 7055.07 92.59 o 1 5 1 13581.16 12880.29 142.82 o 3 5 1 6772.03 6619.96 84.75 o 5 5 1 1778.27 1520.21 35.89 o 7 5 1 3101.71 3204.21 66.37 o 9 5 1 7662.19 7524.54 101.28 o 11 5 1 11602.16 11645.38 134.82 o 13 5 1 956.56 1033.55 56.95 o 15 5 1 1477.33 1463.71 89.06 o 17 5 1 983.44 1040.25 112.74 o 19 5 1 5675.62 5292.92 298.42 o -18 6 1 977.87 976.90 100.71 o -16 6 1 788.37 794.26 70.86 o -14 6 1 698.23 726.13 61.27 o -12 6 1 2185.71 2198.29 74.58 o -10 6 1 9940.76 9458.73 149.91 o -8 6 1 4846.76 4861.58 95.04 o -6 6 1 3666.37 3669.76 79.20 o -4 6 1 3088.24 2957.13 72.32 o -2 6 1 18630.29 18111.86 142.11 o 0 6 1 18947.17 18573.96 123.19 o 2 6 1 378.20 266.95 28.10 o 4 6 1 540.60 587.49 28.65 o 6 6 1 3876.63 3864.04 79.89 o 8 6 1 5377.74 5317.14 96.95 o 10 6 1 2465.67 2429.11 67.80 o 12 6 1 308.48 343.34 35.47 o 14 6 1 4005.04 3819.00 154.18 o 16 6 1 3612.42 3639.89 147.65 o 18 6 1 2002.59 1822.59 179.26 o -19 7 1 318.83 311.29 108.67 o -17 7 1 1757.70 1865.92 130.11 o -15 7 1 133.12 164.96 41.52 o -13 7 1 405.95 389.52 41.54 o -11 7 1 77.51 84.18 22.51 o -9 7 1 8647.05 8492.11 155.45 o -7 7 1 5603.18 5411.29 122.24 o -5 7 1 931.66 895.38 36.77 o -3 7 1 2923.19 2814.99 62.99 o -1 7 1 6674.03 6358.55 76.32 o 1 7 1 8860.79 8469.79 153.75 o 3 7 1 262.47 292.26 27.25 o 5 7 1 71.35 59.57 14.25 o 7 7 1 2489.30 2436.75 70.31 o 9 7 1 1945.63 1914.83 62.87 o 11 7 1 361.49 384.41 55.41 o 13 7 1 1406.94 1486.93 98.96 o 15 7 1 947.31 880.89 73.67 o 17 7 1 4132.77 4074.07 199.08 o -18 8 1 58.42 139.34 62.46 o -16 8 1 789.94 1045.57 98.95 o -14 8 1 75.19 72.40 37.23 o -12 8 1 186.38 170.60 43.16 o -10 8 1 17.21 25.05 25.93 o -8 8 1 1006.44 1020.21 60.73 o -6 8 1 2476.18 2383.64 76.24 o -4 8 1 1976.36 1899.97 64.73 o -2 8 1 1541.97 1515.77 51.91 o 0 8 1 692.21 663.31 35.64 o 2 8 1 185.31 170.91 19.68 o 4 8 1 16.65 29.18 16.64 o 6 8 1 193.05 173.96 26.05 o 8 8 1 476.27 426.55 40.41 o 10 8 1 508.31 547.30 51.07 o 12 8 1 10.53 40.58 27.83 o 14 8 1 511.60 464.98 57.21 o 16 8 1 917.93 1024.88 102.14 o 18 8 1 409.79 430.35 93.93 o -17 9 1 4.05 75.54 101.64 o -15 9 1 296.39 396.89 58.37 o -13 9 1 401.24 428.03 54.55 o -11 9 1 317.14 310.56 45.45 o -9 9 1 179.73 276.13 44.08 o -7 9 1 389.21 471.89 38.62 o -5 9 1 891.67 951.97 51.18 o -3 9 1 1940.77 1900.08 88.35 o -1 9 1 69.73 60.92 19.35 o 1 9 1 65.91 71.54 16.95 o 3 9 1 838.18 868.46 48.21 o 5 9 1 9.61 2.08 23.71 o 7 9 1 325.23 288.11 35.59 o 9 9 1 176.72 160.76 31.23 o 11 9 1 9.69 18.72 27.41 o 13 9 1 53.06 127.05 38.64 o 15 9 1 251.68 256.57 62.01 o 17 9 1 2.68 36.77 46.85 o -14 10 1 263.92 267.29 60.87 o -12 10 1 72.23 98.52 35.92 o -10 10 1 442.61 421.47 50.01 o -8 10 1 193.89 191.92 41.60 o -6 10 1 879.30 810.55 65.37 o -4 10 1 1195.93 1109.15 72.64 o -2 10 1 29.18 48.23 23.84 o 0 10 1 1368.88 1501.10 81.27 o 2 10 1 90.93 77.42 22.29 o 4 10 1 496.40 436.13 53.04 o 6 10 1 130.16 132.35 50.51 o 8 10 1 430.34 488.40 52.68 o 10 10 1 336.07 388.49 49.77 o 12 10 1 290.14 331.33 50.33 o 14 10 1 7.17 24.21 69.75 o -13 11 1 28.88 73.21 42.29 o -11 11 1 758.03 648.77 75.24 o -9 11 1 1130.40 1210.19 96.64 o -7 11 1 4243.57 4146.50 176.18 o -5 11 1 1090.24 1042.11 90.78 o -3 11 1 711.34 730.52 64.06 o -1 11 1 1132.17 1083.76 75.01 o 1 11 1 1467.09 1388.96 73.12 o 3 11 1 1364.89 1341.98 61.20 o 5 11 1 809.71 974.52 82.31 o 7 11 1 318.63 358.09 52.16 o 9 11 1 105.10 87.17 34.75 o 11 11 1 354.60 315.48 50.92 o 13 11 1 454.92 393.03 71.88 o -12 12 1 39.14 -65.37 43.58 o -10 12 1 753.89 708.71 109.15 o -8 12 1 3470.91 3536.42 168.32 o -6 12 1 2329.17 2342.49 179.03 o -4 12 1 2196.39 2148.53 242.73 o -2 12 1 2489.27 2461.14 144.00 o 0 12 1 1641.95 1676.35 117.54 o 2 12 1 1751.13 1883.04 120.92 o 4 12 1 266.04 315.55 41.62 o 6 12 1 1774.87 1720.96 101.70 o 8 12 1 1433.42 1400.23 94.02 o 10 12 1 262.66 285.61 59.06 o 12 12 1 1142.52 1487.80 136.39 o -9 13 1 1520.90 1299.28 174.66 o -7 13 1 2623.31 3205.98 206.08 o -5 13 1 2272.79 2375.52 153.39 o -3 13 1 935.74 1024.44 151.10 o -1 13 1 2490.59 2673.81 165.06 o 1 13 1 2259.49 2532.57 166.94 o 3 13 1 1530.89 1760.01 113.65 o 5 13 1 1176.71 1264.50 111.56 o 7 13 1 555.12 592.54 68.57 o 9 13 1 2136.86 2186.43 140.66 o -6 14 1 807.02 861.60 104.16 o -4 14 1 1502.11 1442.57 128.30 o -2 14 1 1191.32 1208.90 118.72 o 0 14 1 2141.20 2628.81 172.90 o 2 14 1 1491.92 1577.54 128.24 o 4 14 1 1011.87 1070.22 149.62 o 6 14 1 1160.27 1186.79 114.36 o -20 0 2 1505.99 1543.27 227.05 o -18 0 2 783.50 786.14 102.59 o -16 0 2 4213.12 3956.70 177.86 o -14 0 2 4091.47 4360.25 210.06 o -12 0 2 10289.13 10660.38 241.22 o -10 0 2 7502.05 8181.91 168.97 o -8 0 2 16935.36 18028.56 219.75 o -6 0 2 7915.02 9035.52 137.01 o -4 0 2 22379.98 23232.22 246.73 o -2 0 2 17575.75 18317.72 146.60 o 0 0 2 3656.93 3977.34 72.35 o 2 0 2 10499.72 10055.62 141.07 o 4 0 2 19135.48 17723.63 417.14 o 6 0 2 6038.32 5474.79 211.58 o 8 0 2 40287.38 37715.44 420.80 o 10 0 2 1491.40 1388.94 73.75 o 12 0 2 3328.22 3325.12 231.35 o 14 0 2 4526.99 4917.98 211.69 o 16 0 2 6623.85 6653.46 232.13 o 18 0 2 2911.09 2633.69 158.15 o 20 0 2 2525.28 2557.04 164.14 o -21 1 2 1444.03 1270.59 138.86 o -19 1 2 446.00 457.05 60.02 o -17 1 2 2165.07 2059.25 110.67 o -15 1 2 3045.83 3023.83 107.01 o -13 1 2 5364.22 5600.64 143.18 o -11 1 2 10256.73 10909.24 131.11 o -9 1 2 12998.02 14730.32 122.59 o -7 1 2 7408.60 8019.80 89.07 o -5 1 2 4015.38 4350.09 55.92 o -3 1 2 13154.90 13860.25 95.12 o -1 1 2 20720.25 20815.38 150.32 o 1 1 2 27766.41 26628.11 85.06 o 3 1 2 8086.18 7796.75 77.61 o 5 1 2 3999.20 3739.58 94.43 o 7 1 2 12192.08 11553.55 154.22 o 9 1 2 15509.12 14931.50 196.45 o 11 1 2 6144.20 6176.67 102.30 o 13 1 2 1261.03 1169.32 83.85 o 15 1 2 4446.19 3929.64 210.42 o 17 1 2 4954.07 4800.51 183.95 o 19 1 2 1261.03 1251.73 80.86 o 21 1 2 391.94 402.98 51.85 o -20 2 2 201.75 224.28 49.77 o -18 2 2 2598.16 2732.50 128.17 o -16 2 2 708.09 795.19 59.43 o -14 2 2 8758.50 8524.73 173.20 o -12 2 2 99.50 136.28 21.19 o -10 2 2 3463.59 3760.54 73.99 o -8 2 2 9426.23 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