#------------------------------------------------------------------------------ #$Date: 2018-01-13 07:46:44 +0200 (Sat, 13 Jan 2018) $ #$Revision: 205157 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/08/2020890.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_2020890 _cell_angle_alpha 90.000 _cell_angle_beta 91.576 _cell_angle_gamma 90.000 _cell_length_a 16.6650 _cell_length_b 11.4816 _cell_length_c 7.8105 _exptl_crystal_F_000 784.83 _reflns_d_resolution_high 0.7699 _cod_data_source_file eg3233CaSr2080sup9.hkl _cod_data_source_block CaSr2080 _shelx_title ' CaSrSal2080 run in space group C 2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 253.30 _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 0 226.27 338.40 18.87 o 6 0 0 2096.77 2180.49 44.35 o 8 0 0 26036.99 26765.02 321.07 o 10 0 0 13977.52 14369.58 370.80 o 12 0 0 1270.12 1295.81 84.85 o 14 0 0 124.30 148.96 35.64 o 16 0 0 5295.01 5371.97 214.78 o 18 0 0 2237.86 2354.06 204.32 o 20 0 0 2919.74 3214.17 186.18 o 3 1 0 30994.66 30949.27 389.33 o 5 1 0 1004.14 1103.60 17.64 o 7 1 0 16680.02 17252.12 155.36 o 9 1 0 5515.15 5245.38 74.40 o 11 1 0 1726.83 1668.61 67.35 o 13 1 0 1556.99 1611.62 88.22 o 15 1 0 2585.27 2855.91 198.58 o 17 1 0 2434.88 2507.98 179.80 o 19 1 0 3628.72 3731.48 150.21 o 21 1 0 1647.43 1652.08 96.97 o 0 2 0 663.46 754.75 22.66 o 2 2 0 12428.72 12847.99 109.57 o 4 2 0 7154.81 7540.18 97.20 o 6 2 0 18643.94 18954.91 147.81 o 8 2 0 392.16 389.01 16.44 o 10 2 0 4104.26 4061.67 81.48 o 12 2 0 1220.35 1271.55 45.05 o 14 2 0 3103.41 3089.55 91.56 o 16 2 0 1530.71 1648.64 72.53 o 18 2 0 3356.79 3548.38 152.28 o 20 2 0 280.44 286.71 49.99 o 1 3 0 1338.09 1242.06 17.70 o 3 3 0 9289.19 8899.55 137.27 o 5 3 0 13460.11 13501.44 129.40 o 7 3 0 1353.87 1362.48 33.06 o 9 3 0 98.30 110.12 13.14 o 11 3 0 653.65 659.92 30.68 o 13 3 0 4331.90 4422.48 120.59 o 15 3 0 4224.35 4126.73 150.75 o 17 3 0 41.48 70.68 18.53 o 19 3 0 29.85 31.67 29.92 o 21 3 0 104.42 78.83 35.53 o 0 4 0 13.24 12.56 5.60 o 2 4 0 7457.10 7609.55 99.62 o 4 4 0 3365.20 3217.24 65.06 o 6 4 0 1460.88 1455.64 35.10 o 8 4 0 1356.97 1349.79 44.88 o 10 4 0 12.30 15.29 6.26 o 12 4 0 1443.37 1449.95 59.81 o 14 4 0 26.74 6.03 20.09 o 16 4 0 1387.21 1449.68 78.54 o 18 4 0 17.47 -3.95 23.72 o 20 4 0 18.24 44.92 31.46 o 1 5 0 7367.21 8097.65 98.54 o 3 5 0 163.51 228.31 21.20 o 5 5 0 1081.03 1104.66 46.51 o 7 5 0 576.30 568.55 39.19 o 9 5 0 201.48 215.11 22.97 o 11 5 0 162.46 154.15 18.58 o 13 5 0 1426.30 1431.93 50.97 o 15 5 0 1872.43 1730.47 95.35 o 17 5 0 206.23 245.58 38.73 o 19 5 0 9.20 -16.04 35.02 o 0 6 0 2938.08 3222.33 79.05 o 2 6 0 85.89 65.43 10.50 o 4 6 0 9071.26 8755.84 106.81 o 6 6 0 578.75 531.01 35.75 o 8 6 0 9050.06 8758.28 186.11 o 10 6 0 1969.30 1946.13 71.54 o 12 6 0 58.93 57.52 19.78 o 14 6 0 860.25 813.82 67.49 o 16 6 0 2404.26 2421.78 122.73 o 18 6 0 893.60 942.48 85.00 o 1 7 0 3578.54 3489.12 59.24 o 3 7 0 4071.82 4088.10 104.77 o 5 7 0 3250.97 3155.99 82.34 o 7 7 0 2486.52 2449.14 95.21 o 9 7 0 433.59 483.01 43.92 o 11 7 0 4822.30 4844.56 130.45 o 13 7 0 1890.21 1818.46 97.34 o 15 7 0 1861.82 1890.58 107.38 o 17 7 0 839.83 878.11 77.93 o 19 7 0 605.38 684.59 104.80 o 0 8 0 2937.03 3125.48 93.97 o 2 8 0 4412.50 4197.36 137.38 o 4 8 0 2379.78 2407.90 74.25 o 6 8 0 3601.96 3711.88 96.97 o 8 8 0 2990.56 2973.25 130.92 o 10 8 0 8902.67 9110.23 183.37 o 12 8 0 1608.51 1698.75 77.34 o 14 8 0 3350.46 3358.70 142.30 o 16 8 0 469.39 485.76 79.25 o 18 8 0 2391.29 2504.59 226.58 o 1 9 0 2267.83 2335.38 76.69 o 3 9 0 2286.92 2240.21 74.94 o 5 9 0 4082.23 3988.35 104.21 o 7 9 0 4948.10 4940.78 164.58 o 9 9 0 3647.24 3829.37 119.50 o 11 9 0 5609.92 5756.00 175.88 o 13 9 0 2574.03 3027.37 134.24 o 15 9 0 1761.53 1845.18 150.22 o 17 9 0 1548.32 1613.93 148.35 o 0 10 0 2206.92 2000.41 94.39 o 2 10 0 2675.74 2672.87 84.24 o 4 10 0 3646.99 3838.67 115.86 o 6 10 0 389.76 427.01 37.72 o 8 10 0 5182.57 5104.19 157.67 o 10 10 0 2512.93 2511.73 140.80 o 12 10 0 6133.33 6447.62 187.97 o 14 10 0 1719.30 1852.00 115.64 o 16 10 0 501.59 431.42 165.94 o 1 11 0 292.12 331.56 34.46 o 3 11 0 1929.13 1976.33 76.78 o 5 11 0 8358.19 8450.28 198.93 o 7 11 0 307.22 297.01 36.33 o 9 11 0 393.19 423.40 44.66 o 11 11 0 2378.39 2561.80 109.70 o 13 11 0 2070.33 2133.54 125.60 o 0 12 0 20.18 25.57 36.57 o 2 12 0 2472.70 2440.79 94.66 o 4 12 0 145.01 104.57 29.67 o 6 12 0 1505.69 1567.68 69.80 o 8 12 0 477.32 550.87 46.31 o 10 12 0 574.61 606.10 50.08 o 12 12 0 18.95 -25.22 57.66 o 1 13 0 696.06 666.12 64.74 o 3 13 0 29.19 10.85 39.38 o 5 13 0 60.51 47.84 22.84 o 7 13 0 56.26 36.87 19.09 o 9 13 0 18.93 23.39 21.14 o 0 14 0 107.98 171.08 56.45 o 2 14 0 4.42 15.57 26.10 o 4 14 0 37.12 61.86 33.15 o 6 14 0 148.88 127.63 38.98 o -21 1 1 394.79 406.01 55.29 o -19 1 1 1727.68 1660.45 89.25 o -17 1 1 25.74 54.11 21.46 o -15 1 1 134.95 163.44 23.23 o -13 1 1 1747.93 1889.53 68.48 o -11 1 1 2875.32 2801.05 98.64 o -9 1 1 12.03 23.45 6.78 o -7 1 1 861.66 869.98 24.90 o -5 1 1 660.87 675.78 15.66 o -3 1 1 2167.06 2286.50 39.44 o -1 1 1 5594.43 5401.28 66.87 o 1 1 1 3791.63 3860.57 64.06 o 3 1 1 20781.67 20993.12 135.56 o 5 1 1 2445.05 2470.19 35.06 o 7 1 1 4606.49 4430.25 50.08 o 9 1 1 19.09 38.16 7.40 o 11 1 1 3388.81 3552.24 68.53 o 13 1 1 124.12 152.43 27.54 o 15 1 1 208.93 238.87 31.30 o 17 1 1 169.09 204.40 35.59 o 19 1 1 402.62 437.76 48.51 o 21 1 1 80.51 41.03 61.02 o -20 2 1 1166.36 1308.38 96.73 o -18 2 1 2232.28 2162.08 101.11 o -16 2 1 1531.91 1593.34 70.03 o -14 2 1 3839.15 3959.22 104.90 o -12 2 1 4491.46 4499.66 106.15 o -10 2 1 4572.20 4749.63 128.83 o -8 2 1 899.51 1054.88 24.02 o -6 2 1 465.17 436.57 14.55 o -4 2 1 8795.73 8956.82 123.49 o -2 2 1 6587.25 6712.37 77.63 o 0 2 1 2207.45 2385.55 34.88 o 2 2 1 1886.94 1876.99 24.90 o 4 2 1 22391.53 22609.64 219.11 o 6 2 1 14363.44 14424.86 148.38 o 8 2 1 8244.04 8401.78 83.74 o 10 2 1 2466.05 2341.67 47.83 o 12 2 1 1778.52 1788.49 55.57 o 14 2 1 1279.46 1246.43 82.46 o 16 2 1 328.14 333.21 40.14 o 18 2 1 173.36 177.02 39.12 o 20 2 1 746.40 800.40 80.97 o -21 3 1 1514.00 1435.67 245.05 o -19 3 1 1516.57 1558.01 88.96 o -17 3 1 4339.90 4637.58 245.50 o -15 3 1 3613.07 3330.52 129.05 o -13 3 1 3306.16 3417.59 81.68 o -11 3 1 5262.36 5122.20 99.15 o -9 3 1 3273.56 3304.07 95.41 o -7 3 1 4473.38 4827.69 73.38 o -5 3 1 2925.88 2591.62 63.88 o -3 3 1 4737.76 4733.85 58.29 o -1 3 1 140.40 158.93 8.92 o 1 3 1 10101.44 9901.18 111.04 o 3 3 1 15893.22 15881.95 122.14 o 5 3 1 33802.98 34636.74 406.65 o 7 3 1 3727.56 3791.60 80.04 o 9 3 1 3760.67 3787.82 76.74 o 11 3 1 4059.47 4126.98 88.13 o 13 3 1 5873.27 5699.82 151.89 o 15 3 1 1888.57 2050.30 99.99 o 17 3 1 217.76 226.70 33.53 o 19 3 1 733.00 676.32 73.96 o 21 3 1 1499.41 1707.46 157.17 o -20 4 1 1596.09 1486.09 107.64 o -18 4 1 2945.96 2862.83 145.02 o -16 4 1 692.58 791.48 58.04 o -14 4 1 6243.34 6460.72 178.07 o -12 4 1 7571.02 7628.07 139.40 o -10 4 1 3279.68 3235.25 52.40 o -8 4 1 4361.45 4269.79 59.33 o -6 4 1 4302.96 4217.28 73.03 o -4 4 1 17360.26 17515.91 203.83 o -2 4 1 1873.44 1844.71 45.30 o 0 4 1 2205.67 2190.22 32.44 o 2 4 1 16354.33 16301.53 157.28 o 4 4 1 32537.77 31497.34 326.67 o 6 4 1 6977.81 7162.63 98.50 o 8 4 1 4868.36 4766.39 210.40 o 10 4 1 1765.32 1857.98 50.59 o 12 4 1 10216.39 10148.97 129.45 o 14 4 1 2496.76 2458.93 88.43 o 16 4 1 1900.76 1972.25 99.70 o 18 4 1 1390.07 1503.00 103.93 o 20 4 1 1149.73 1144.09 142.74 o -19 5 1 1172.76 1132.22 108.45 o -17 5 1 1018.34 1040.97 82.24 o -15 5 1 5766.73 5437.08 190.31 o -13 5 1 3405.30 3500.02 97.74 o -11 5 1 4389.88 4301.25 76.18 o -9 5 1 1546.58 1526.72 42.25 o -7 5 1 10099.38 9837.55 377.56 o -5 5 1 12345.31 12496.81 267.40 o -3 5 1 10593.59 10423.00 134.71 o -1 5 1 6785.66 6547.96 81.94 o 1 5 1 13306.92 13573.94 216.49 o 3 5 1 6776.12 6890.29 99.36 o 5 5 1 1759.12 1553.04 48.90 o 7 5 1 2962.03 3004.53 58.87 o 9 5 1 7556.61 7737.50 135.36 o 11 5 1 11441.54 11349.66 219.72 o 13 5 1 935.58 1006.69 44.92 o 15 5 1 1373.58 1370.67 86.37 o 17 5 1 937.87 940.59 109.67 o 19 5 1 5753.60 5429.47 289.66 o -18 6 1 918.25 1055.90 88.49 o -16 6 1 721.10 773.25 71.77 o -14 6 1 646.50 653.98 56.59 o -12 6 1 2156.68 2184.06 69.64 o -10 6 1 9789.38 9489.59 228.55 o -8 6 1 4732.65 4354.84 141.88 o -6 6 1 3593.63 3581.43 83.34 o -4 6 1 3079.44 2915.63 58.35 o -2 6 1 18297.15 18661.08 265.18 o 0 6 1 19260.00 19511.31 165.36 o 2 6 1 303.78 254.20 16.52 o 4 6 1 521.74 541.30 19.29 o 6 6 1 3775.74 3702.74 109.36 o 8 6 1 5372.53 5384.73 84.26 o 10 6 1 2416.94 2435.40 70.49 o 12 6 1 276.81 285.67 35.02 o 14 6 1 3940.15 4009.97 143.78 o 16 6 1 3754.14 3813.58 150.00 o 18 6 1 1992.93 2183.13 163.00 o -19 7 1 286.29 331.24 60.31 o -17 7 1 1678.11 1765.61 112.07 o -15 7 1 120.69 163.21 35.73 o -13 7 1 356.55 400.03 39.25 o -11 7 1 77.89 59.38 16.93 o -9 7 1 8796.10 8410.57 186.03 o -7 7 1 5610.81 5549.58 104.46 o -5 7 1 847.17 832.54 30.89 o -3 7 1 2890.68 2890.61 53.30 o -1 7 1 6884.14 6501.93 88.50 o 1 7 1 9141.75 9118.31 112.50 o 3 7 1 224.81 242.45 16.81 o 5 7 1 87.67 96.06 16.19 o 7 7 1 2489.22 2446.08 73.69 o 9 7 1 1972.41 2074.85 66.01 o 11 7 1 341.77 330.42 32.69 o 13 7 1 1378.16 1392.34 67.90 o 15 7 1 984.47 866.52 94.00 o 17 7 1 4272.72 3955.24 719.36 o -18 8 1 53.32 79.88 36.05 o -16 8 1 758.64 688.81 84.02 o -14 8 1 76.36 41.57 24.17 o -12 8 1 168.77 147.52 25.21 o -10 8 1 18.77 28.02 16.38 o -8 8 1 1043.26 1057.54 59.08 o -6 8 1 2456.36 2449.49 100.84 o -4 8 1 2017.09 1963.83 53.86 o -2 8 1 1669.85 1647.54 53.43 o 0 8 1 731.95 691.89 32.60 o 2 8 1 184.13 166.56 15.40 o 4 8 1 10.69 10.80 9.30 o 6 8 1 188.46 198.09 23.50 o 8 8 1 504.70 550.14 37.74 o 10 8 1 530.73 592.98 40.27 o 12 8 1 9.30 16.48 15.18 o 14 8 1 532.18 502.12 70.90 o 16 8 1 948.80 853.82 100.92 o 18 8 1 455.74 581.90 93.18 o -17 9 1 6.62 7.66 39.22 o -15 9 1 308.73 264.79 46.84 o -13 9 1 447.87 441.49 64.46 o -11 9 1 376.60 395.09 51.96 o -9 9 1 187.31 187.28 28.65 o -7 9 1 437.04 460.15 41.48 o -5 9 1 1000.45 1012.96 58.99 o -3 9 1 2141.21 2206.72 86.59 o -1 9 1 62.03 92.52 15.50 o 1 9 1 73.18 77.51 14.98 o 3 9 1 879.00 900.59 46.58 o 5 9 1 5.20 8.96 14.42 o 7 9 1 380.81 332.90 30.36 o 9 9 1 167.02 240.50 30.66 o 11 9 1 10.27 21.67 19.02 o 13 9 1 60.22 90.71 32.51 o 15 9 1 268.96 231.89 58.42 o 17 9 1 0.87 44.38 41.78 o -14 10 1 318.19 259.11 40.21 o -12 10 1 73.17 97.15 50.05 o -10 10 1 486.52 455.62 46.14 o -8 10 1 181.19 167.51 27.14 o -6 10 1 900.76 821.29 51.03 o -4 10 1 1273.78 1263.87 80.69 o -2 10 1 32.78 25.76 23.91 o 0 10 1 1499.25 1551.01 55.38 o 2 10 1 79.29 76.94 17.62 o 4 10 1 516.90 410.20 37.31 o 6 10 1 159.98 187.92 24.10 o 8 10 1 508.59 592.54 44.40 o 10 10 1 369.22 408.14 40.16 o 12 10 1 309.35 300.22 44.08 o 14 10 1 9.84 -2.04 37.70 o -13 11 1 31.28 -3.07 48.80 o -11 11 1 867.86 802.90 55.77 o -9 11 1 1172.44 1197.79 80.75 o -7 11 1 4614.24 4507.40 142.11 o -5 11 1 1131.61 1128.65 68.89 o -3 11 1 742.21 684.34 55.52 o -1 11 1 1204.29 1344.33 74.22 o 1 11 1 1626.30 1766.99 69.44 o 3 11 1 1449.52 1403.06 64.61 o 5 11 1 901.07 1038.82 57.55 o 7 11 1 316.47 303.62 32.39 o 9 11 1 105.80 106.36 23.18 o 11 11 1 390.74 391.89 53.38 o 13 11 1 460.77 518.16 84.44 o -12 12 1 39.62 61.23 56.98 o -10 12 1 784.10 748.59 63.10 o -8 12 1 3908.13 4162.19 143.62 o -6 12 1 2555.76 2843.72 115.85 o -4 12 1 2401.97 2428.56 106.98 o -2 12 1 2677.63 2690.66 112.74 o 0 12 1 1811.75 1905.03 126.43 o 2 12 1 1958.74 1960.39 92.23 o 4 12 1 282.95 309.84 33.93 o 6 12 1 1909.74 1878.93 83.00 o 8 12 1 1647.12 1660.26 79.71 o 10 12 1 260.58 193.37 49.74 o 12 12 1 1275.12 1381.55 99.94 o -9 13 1 1731.49 1605.66 92.24 o -7 13 1 3038.85 2968.34 124.66 o -5 13 1 2538.24 2476.52 112.98 o -3 13 1 1052.84 1086.56 73.17 o -1 13 1 2797.89 2624.96 104.45 o 1 13 1 2546.53 2668.73 140.33 o 3 13 1 1709.98 1784.85 112.93 o 5 13 1 1319.31 1321.24 97.52 o 7 13 1 620.31 655.42 65.32 o 9 13 1 2392.51 2215.52 176.62 o -6 14 1 963.45 964.45 92.50 o -4 14 1 1682.65 1625.19 96.30 o -2 14 1 1352.50 1222.74 99.11 o 0 14 1 2559.66 2652.63 126.60 o 2 14 1 1725.87 1628.51 98.69 o 4 14 1 1147.18 1180.25 98.86 o 6 14 1 1332.98 1165.36 96.18 o -20 0 2 1303.38 1236.91 160.13 o -18 0 2 663.07 623.45 107.56 o -16 0 2 3837.54 3762.49 174.95 o -14 0 2 3905.69 4383.14 176.86 o -12 0 2 9787.29 10148.51 166.20 o -10 0 2 6902.37 7000.96 131.41 o -8 0 2 16138.28 15767.24 218.06 o -6 0 2 7362.85 7516.15 103.59 o -4 0 2 21648.14 21265.36 198.55 o -2 0 2 16813.12 17015.22 173.20 o 0 0 2 3342.29 3500.30 57.14 o 2 0 2 11229.77 10897.37 137.42 o 4 0 2 18774.37 18327.40 218.51 o 6 0 2 5641.98 5456.51 240.11 o 8 0 2 40718.68 40814.77 565.26 o 10 0 2 1316.72 1261.90 50.19 o 12 0 2 3277.90 3006.78 107.07 o 14 0 2 4401.38 4277.02 254.10 o 16 0 2 6812.53 6882.78 336.05 o 18 0 2 2907.66 2827.21 169.82 o 20 0 2 2504.15 2359.34 163.57 o -21 1 2 1302.07 1262.93 116.91 o -19 1 2 355.66 323.32 48.67 o -17 1 2 1987.08 2034.46 106.94 o -15 1 2 2748.35 2712.19 100.92 o -13 1 2 5043.60 5057.28 132.44 o -11 1 2 9807.37 9472.87 120.58 o -9 1 2 12203.89 13364.79 163.15 o -7 1 2 7010.25 6820.53 87.12 o -5 1 2 3673.19 3623.75 42.03 o -3 1 2 12647.62 12429.68 84.28 o -1 1 2 20199.11 19636.98 183.83 o 1 1 2 26977.56 26544.79 396.30 o 3 1 2 8725.97 8610.27 157.27 o 5 1 2 3740.90 3606.65 53.99 o 7 1 2 11876.07 12019.84 117.38 o 9 1 2 15554.10 14762.70 150.97 o 11 1 2 6111.35 6117.88 96.78 o 13 1 2 1175.83 1099.00 44.19 o 15 1 2 4413.90 4303.20 184.52 o 17 1 2 4992.08 4869.28 176.09 o 19 1 2 1256.69 1234.23 80.46 o 21 1 2 353.77 406.22 52.44 o -20 2 2 155.63 133.34 35.70 o -18 2 2 2362.53 2503.66 123.68 o -16 2 2 641.25 800.87 65.76 o -14 2 2 8380.48 8319.27 219.75 o -12 2 2 66.49 79.45 10.93 o -10 2 2 3307.96 3233.96 57.81 o -8 2 2 9074.93 9372.37 131.38 o -6 2 2 21469.44 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