#------------------------------------------------------------------------------ #$Date: 2018-01-13 07:46:44 +0200 (Sat, 13 Jan 2018) $ #$Revision: 205157 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/08/2020892.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_2020892 _cell_angle_alpha 90.000 _cell_angle_beta 91.660 _cell_angle_gamma 90.000 _cell_length_a 16.7182 _cell_length_b 11.4644 _cell_length_c 7.8627 _exptl_crystal_F_000 800.00 _reflns_d_resolution_high 0.8465 _cod_data_source_file eg3233Sr100sup11.hkl _cod_data_source_block Sr100 _shelx_title ' SRSal run in space group C 2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 217.86 _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 2 0 0 5014.58 4979.10 23.79 o 4 0 0 804.85 837.19 13.20 o 6 0 0 1024.70 1216.33 19.95 o 8 0 0 33395.38 31477.12 1724.10 o 10 0 0 17524.37 18073.64 151.90 o 12 0 0 1866.56 1580.74 32.60 o 14 0 0 305.64 317.33 20.34 o 16 0 0 7570.25 7657.19 180.60 o 18 0 0 3135.97 3267.94 69.61 o 3 1 0 37313.93 33999.13 118.77 o 5 1 0 2107.90 2031.24 14.84 o 7 1 0 20722.89 19393.64 262.74 o 9 1 0 7350.94 6584.04 54.20 o 11 1 0 2888.03 2741.44 44.09 o 15 1 0 3628.57 3526.23 46.98 o 17 1 0 3592.10 3631.76 47.11 o 19 1 0 5090.96 5136.81 36.42 o 0 2 0 1225.96 1256.53 9.25 o 2 2 0 15179.35 16696.97 180.44 o 4 2 0 9725.39 10150.88 342.09 o 6 2 0 22387.95 22221.04 68.96 o 8 2 0 783.16 689.48 11.38 o 10 2 0 5714.43 5903.62 55.48 o 12 2 0 1904.91 1975.52 47.27 o 14 2 0 4253.88 4304.62 78.47 o 16 2 0 2433.10 2452.62 36.89 o 18 2 0 4140.11 4029.64 60.53 o 1 3 0 973.22 974.81 9.87 o 3 3 0 10714.01 11829.55 54.06 o 5 3 0 15495.01 16461.78 83.07 o 7 3 0 1955.37 1896.56 21.65 o 9 3 0 205.49 271.66 15.53 o 11 3 0 1087.68 1124.91 26.14 o 13 3 0 5636.80 5803.55 86.02 o 15 3 0 4842.21 4622.83 81.29 o 17 3 0 49.24 45.63 5.72 o 19 3 0 62.04 68.24 4.35 o 0 4 0 2.98 9.15 1.56 o 2 4 0 7661.14 9052.75 100.40 o 4 4 0 3644.00 3779.02 46.48 o 6 4 0 1563.17 1573.67 20.50 o 8 4 0 1611.36 1749.62 34.09 o 10 4 0 40.37 53.14 8.72 o 12 4 0 1573.71 1477.67 40.04 o 14 4 0 47.85 43.79 10.03 o 16 4 0 1572.54 1527.10 27.05 o 18 4 0 27.74 30.02 4.31 o 1 5 0 7809.96 9065.48 86.87 o 3 5 0 89.80 233.23 13.65 o 5 5 0 1592.51 1522.38 29.95 o 7 5 0 753.26 856.83 23.85 o 9 5 0 121.68 178.10 9.27 o 11 5 0 154.89 170.12 13.46 o 13 5 0 1375.17 1326.13 39.33 o 15 5 0 2605.03 2563.51 40.32 o 17 5 0 267.58 261.64 10.38 o 0 6 0 3643.34 4203.55 63.21 o 2 6 0 255.95 227.71 15.12 o 4 6 0 11247.82 11557.91 95.20 o 6 6 0 985.22 858.84 24.34 o 8 6 0 11138.67 10571.21 55.26 o 10 6 0 1743.71 1691.04 25.51 o 12 6 0 308.34 297.10 18.61 o 14 6 0 1259.76 1276.95 28.45 o 16 6 0 3288.72 3338.68 36.43 o 1 7 0 5260.02 5576.84 56.18 o 3 7 0 5342.76 5615.11 72.25 o 5 7 0 4539.03 4212.41 64.07 o 7 7 0 3527.43 3215.85 52.43 o 9 7 0 1215.30 1119.95 24.83 o 11 7 0 7271.95 6769.09 76.77 o 13 7 0 2558.15 2532.31 29.15 o 15 7 0 2595.18 2626.88 45.95 o 0 8 0 4254.13 4529.82 101.53 o 2 8 0 6166.70 6287.63 43.46 o 4 8 0 3561.16 3577.86 49.88 o 6 8 0 5545.23 5041.88 50.99 o 8 8 0 4959.58 4420.68 49.07 o 10 8 0 11720.54 10446.31 79.41 o 12 8 0 2574.19 2457.39 38.33 o 14 8 0 4759.77 4711.84 42.05 o 1 9 0 3518.85 3610.09 50.74 o 3 9 0 3639.07 3595.48 109.25 o 5 9 0 6086.72 5992.00 142.60 o 7 9 0 6659.30 6032.00 65.88 o 9 9 0 5347.57 4748.67 53.44 o 11 9 0 7901.88 7601.79 67.33 o 13 9 0 3946.98 3919.26 65.09 o 0 10 0 3073.45 3020.74 66.17 o 2 10 0 3983.37 3926.90 51.40 o 4 10 0 5612.26 5574.29 197.63 o 6 10 0 825.80 831.46 34.54 o 8 10 0 6769.11 6302.45 93.40 o 10 10 0 3335.38 3180.05 64.79 o 12 10 0 8537.96 9601.33 107.92 o 1 11 0 540.38 544.42 18.38 o 3 11 0 2887.61 2902.46 44.95 o 5 11 0 10930.01 10669.18 122.94 o 7 11 0 487.57 505.64 26.76 o 9 11 0 563.91 607.98 28.04 o 11 11 0 3140.68 3905.05 64.69 o 0 12 0 32.90 58.77 8.41 o 2 12 0 3479.63 3285.82 30.06 o 4 12 0 128.24 136.23 7.88 o 6 12 0 1918.77 2022.11 47.37 o 8 12 0 692.17 747.20 27.63 o 1 13 0 936.07 872.15 11.22 o 3 13 0 20.55 32.21 4.32 o 5 13 0 54.16 56.55 4.77 o -19 1 1 2329.62 2347.44 24.51 o -17 1 1 61.13 67.75 6.37 o -15 1 1 204.19 218.88 10.31 o -13 1 1 2213.60 2142.39 40.09 o -11 1 1 3731.57 3486.17 48.48 o -9 1 1 32.81 23.52 3.21 o -7 1 1 1220.63 1293.52 34.22 o -5 1 1 406.68 412.65 12.09 o -3 1 1 2836.02 2986.97 25.47 o -1 1 1 4801.08 4809.71 18.99 o 1 1 1 4528.25 4500.03 25.05 o 3 1 1 22200.98 23772.01 107.40 o 5 1 1 3139.33 3392.82 32.38 o 7 1 1 5741.36 5530.11 36.95 o 9 1 1 13.87 16.98 4.19 o 11 1 1 3928.50 4079.70 42.19 o 13 1 1 180.57 201.89 20.62 o 15 1 1 313.91 385.31 25.57 o 17 1 1 298.86 304.52 11.21 o 19 1 1 508.14 542.25 16.16 o -18 2 1 2915.34 2861.62 53.38 o -16 2 1 2101.68 2075.03 34.66 o -14 2 1 5075.38 4926.33 54.75 o -12 2 1 6102.21 5825.74 58.58 o -10 2 1 6223.45 6117.17 52.95 o -8 2 1 388.00 605.07 11.88 o -6 2 1 840.01 714.00 11.36 o -4 2 1 11110.66 11108.56 37.06 o -2 2 1 8426.78 8495.53 41.73 o 0 2 1 3324.49 3342.55 12.48 o 2 2 1 1067.54 1313.16 19.95 o 4 2 1 26557.15 30109.98 391.61 o 6 2 1 17946.31 18736.00 293.59 o 8 2 1 10193.93 10463.69 174.89 o 10 2 1 3170.63 3142.06 101.75 o 12 2 1 2520.60 2572.88 31.52 o 14 2 1 1859.42 1935.49 35.12 o 16 2 1 574.83 573.52 30.28 o 18 2 1 303.81 325.95 9.91 o -19 3 1 2227.47 2322.12 30.45 o -17 3 1 5462.79 5432.41 60.95 o -15 3 1 5392.19 4925.17 56.09 o -13 3 1 4775.24 4728.91 50.75 o -11 3 1 7121.97 7213.79 150.70 o -9 3 1 4560.60 4999.82 185.52 o -7 3 1 6752.10 7201.45 191.16 o -5 3 1 5113.29 5064.50 41.91 o -3 3 1 6705.87 7097.86 119.48 o -1 3 1 438.41 327.44 85.62 o 1 3 1 13493.52 13157.89 44.20 o 3 3 1 20522.95 19295.91 112.84 o 5 3 1 40107.79 43167.17 901.01 o 7 3 1 4964.57 5539.06 80.51 o 9 3 1 5432.25 5534.33 39.06 o 11 3 1 5643.34 5685.04 74.34 o 13 3 1 8031.10 8201.99 103.14 o 15 3 1 2640.86 2642.10 60.70 o 17 3 1 405.50 415.98 14.47 o 19 3 1 1188.75 1180.29 48.62 o -18 4 1 4299.82 4236.95 39.89 o -16 4 1 1253.27 1301.39 46.54 o -14 4 1 8106.97 7686.18 97.78 o -12 4 1 10215.34 9462.26 101.43 o -10 4 1 4659.87 4669.84 45.84 o -8 4 1 6621.71 6371.57 121.70 o -6 4 1 6614.77 6590.01 172.75 o -4 4 1 23033.23 22653.84 74.76 o -2 4 1 3325.10 3229.85 24.21 o 0 4 1 4006.16 3991.46 55.86 o 2 4 1 21344.84 21748.48 79.84 o 4 4 1 38292.65 36311.92 1854.56 o 6 4 1 8900.78 8748.99 330.65 o 8 4 1 6481.75 6938.60 55.09 o 10 4 1 3076.44 3104.65 43.94 o 12 4 1 13879.70 13445.80 124.50 o 14 4 1 3549.73 3414.15 65.68 o 16 4 1 2832.38 2829.97 59.68 o 18 4 1 1859.67 1818.45 24.78 o -17 5 1 1469.32 1480.30 24.10 o -15 5 1 7761.76 7515.39 60.35 o -13 5 1 4807.01 4629.09 48.04 o -11 5 1 6246.14 5881.75 76.38 o -9 5 1 2613.44 2405.75 31.42 o -7 5 1 13232.31 12532.46 72.22 o -5 5 1 16142.20 17123.71 111.41 o -3 5 1 14481.32 14936.52 125.20 o -1 5 1 10607.03 10824.39 86.20 o 1 5 1 17231.45 18460.36 364.68 o 3 5 1 8477.99 9250.29 61.20 o 5 5 1 2729.33 2565.99 70.49 o 7 5 1 4489.12 4334.63 89.54 o 9 5 1 10579.43 10302.47 58.31 o 11 5 1 13960.37 13306.69 147.74 o 13 5 1 1506.40 1436.65 40.94 o 15 5 1 2248.36 2150.55 51.00 o 17 5 1 1699.74 1616.32 24.39 o -16 6 1 1099.97 1073.60 17.88 o -14 6 1 914.13 912.82 17.81 o -12 6 1 2723.18 2692.16 74.70 o -10 6 1 13012.87 11663.51 108.28 o -8 6 1 7033.91 6627.75 120.22 o -6 6 1 4835.61 4820.85 60.33 o -4 6 1 4191.54 4057.41 52.97 o -2 6 1 23445.18 23860.62 136.29 o 0 6 1 24008.99 26731.06 159.71 o 2 6 1 712.65 566.80 18.00 o 4 6 1 834.25 881.08 43.01 o 6 6 1 5439.77 4984.30 60.46 o 8 6 1 7164.87 6602.29 39.13 o 10 6 1 3153.36 3039.07 43.32 o 12 6 1 575.49 510.48 23.87 o 14 6 1 5630.50 5386.20 79.03 o 16 6 1 5129.51 5226.02 64.15 o -15 7 1 221.51 211.47 8.06 o -13 7 1 568.20 546.58 13.60 o -11 7 1 129.72 106.64 8.81 o -9 7 1 10204.16 9503.15 71.79 o -7 7 1 7308.13 6746.64 56.50 o -5 7 1 1384.19 1350.46 20.96 o -3 7 1 3922.08 3886.96 54.72 o -1 7 1 8517.38 8591.71 86.39 o 1 7 1 10886.80 11788.22 262.19 o 3 7 1 406.11 435.01 22.89 o 5 7 1 19.33 29.51 3.42 o 7 7 1 3461.11 3200.75 33.69 o 9 7 1 2786.41 2540.27 45.31 o 11 7 1 585.56 521.64 14.81 o 13 7 1 1653.77 1684.24 43.34 o 15 7 1 1441.92 1487.97 23.65 o -14 8 1 114.45 107.74 8.63 o -12 8 1 249.07 234.45 13.82 o -10 8 1 3.82 8.49 4.61 o -8 8 1 1157.27 1097.18 24.52 o -6 8 1 2894.66 2763.32 47.23 o -4 8 1 2417.92 2375.91 33.74 o -2 8 1 1738.17 1845.28 31.80 o 0 8 1 807.92 838.25 16.05 o 2 8 1 291.73 302.42 14.67 o 4 8 1 40.34 51.44 6.91 o 6 8 1 289.70 267.54 10.54 o 8 8 1 607.00 574.88 15.38 o 10 8 1 635.60 556.33 15.36 o 12 8 1 8.68 24.19 13.28 o 14 8 1 691.95 713.23 15.85 o -13 9 1 497.59 535.77 20.24 o -11 9 1 564.77 571.38 35.93 o -9 9 1 171.24 184.77 16.15 o -7 9 1 418.14 414.33 22.62 o -5 9 1 926.71 938.17 17.33 o -3 9 1 2828.39 2841.08 40.32 o -1 9 1 166.75 205.80 21.26 o 1 9 1 51.99 135.33 52.72 o 3 9 1 1081.84 1081.58 40.23 o 5 9 1 9.12 36.70 24.63 o 7 9 1 505.45 480.38 18.82 o 9 9 1 248.82 262.03 10.90 o 11 9 1 11.86 44.14 20.85 o 13 9 1 63.13 83.85 10.20 o -12 10 1 136.46 169.60 14.56 o -10 10 1 727.07 769.41 31.02 o -8 10 1 465.74 448.96 24.33 o -6 10 1 1509.89 1483.53 73.71 o -4 10 1 1863.82 1813.77 24.92 o -2 10 1 104.21 117.40 15.18 o 0 10 1 2220.94 2271.19 39.91 o 2 10 1 219.65 250.14 20.54 o 4 10 1 818.17 753.13 35.14 o 6 10 1 118.06 128.65 16.57 o 8 10 1 735.87 793.57 40.68 o 10 10 1 547.22 563.69 27.77 o 12 10 1 476.35 499.91 16.32 o -11 11 1 1166.36 1338.75 36.98 o -9 11 1 1904.43 1967.74 48.42 o -7 11 1 6569.57 6602.98 92.82 o -5 11 1 1953.81 1928.52 62.46 o -3 11 1 1402.72 1365.60 28.50 o -1 11 1 1927.66 1862.22 33.31 o 1 11 1 2471.52 2404.66 56.13 o 3 11 1 2175.10 1973.61 52.23 o 5 11 1 1488.32 1552.85 46.64 o 7 11 1 631.04 657.10 29.85 o 9 11 1 206.06 212.48 16.79 o -8 12 1 5604.35 6295.91 79.06 o -6 12 1 4062.74 4317.42 68.72 o -4 12 1 3582.19 3481.09 37.65 o -2 12 1 3965.90 3767.21 58.57 o 0 12 1 2871.82 2714.71 33.32 o 2 12 1 3137.77 2976.98 125.38 o 4 12 1 633.50 669.06 17.18 o 6 12 1 2908.88 2669.80 32.99 o 8 12 1 2464.51 2569.49 47.70 o -3 13 1 1682.52 1814.32 35.66 o -1 13 1 4118.34 4016.68 104.88 o 1 13 1 4020.79 3868.14 33.72 o 3 13 1 2790.97 2695.72 24.33 o 5 13 1 2183.32 2301.31 38.12 o -18 0 2 1204.01 1249.34 52.46 o -16 0 2 5308.95 5393.57 140.58 o -14 0 2 5648.29 5500.81 128.81 o -12 0 2 12970.77 12420.74 120.32 o -10 0 2 9419.62 9349.92 92.91 o -8 0 2 20619.34 18809.49 117.53 o -6 0 2 10317.45 10127.78 72.55 o -4 0 2 27931.26 25993.26 311.53 o -2 0 2 22300.39 20897.73 77.17 o 0 0 2 5438.36 5146.69 21.64 o 2 0 2 8231.94 8864.58 35.15 o 4 0 2 23455.33 22005.88 1771.53 o 6 0 2 8387.91 8885.19 74.10 o 8 0 2 47464.35 54443.40 242.63 o 10 0 2 2080.26 2052.57 48.98 o 12 0 2 5111.20 4878.03 81.96 o 14 0 2 6192.43 5933.47 90.56 o 16 0 2 8833.99 8028.28 110.89 o 18 0 2 4118.54 4304.61 70.34 o -19 1 2 672.22 766.29 20.05 o -17 1 2 2876.27 2851.51 80.20 o -15 1 2 4206.79 3921.69 64.55 o -13 1 2 6423.92 6340.83 95.47 o -11 1 2 12703.36 11876.06 107.19 o -9 1 2 16308.92 16619.84 85.49 o -7 1 2 9870.01 9399.88 54.57 o -5 1 2 5502.08 5339.33 34.52 o -3 1 2 16537.67 15254.35 129.53 o -1 1 2 25247.44 23926.53 855.18 o 1 1 2 32879.87 31150.47 1663.66 o 3 1 2 6410.39 7876.39 100.46 o 5 1 2 5998.42 6360.01 40.95 o 7 1 2 15110.89 16285.22 222.77 o 9 1 2 19619.03 20676.13 309.00 o 11 1 2 7752.64 8004.48 95.54 o 13 1 2 1916.47 1798.94 35.65 o 15 1 2 6205.37 5796.62 64.18 o 17 1 2 6627.40 6611.56 47.59 o -18 2 2 3525.84 3528.43 36.72 o -16 2 2 950.82 995.92 24.10 o -14 2 2 10442.47 10051.79 80.66 o -12 2 2 226.22 218.84 11.65 o -10 2 2 4310.03 4103.70 62.97 o -8 2 2 11267.61 11300.44 68.15 o -6 2 2 26345.60 28156.54 243.14 o -4 2 2 202.85 153.23 4.81 o -2 2 2 5899.03 5670.34 24.78 o 0 2 2 84.95 116.48 7.24 o 4 2 2 1607.27 1636.69 20.79 o 6 2 2 1575.62 1490.04 23.62 o 8 2 2 2245.02 2366.42 38.95 o 10 2 2 8313.19 8653.79 72.12 o 12 2 2 6034.28 6205.96 60.42 o 14 2 2 3353.63 3320.08 46.32 o 16 2 2 1310.83 1191.35 40.40 o 18 2 2 1611.14 1560.29 28.45 o -17 3 2 4751.81 4510.70 54.32 o -15 3 2 1069.28 1119.06 24.77 o -13 3 2 563.38 637.62 18.98 o -11 3 2 1439.65 1378.24 39.19 o -9 3 2 1897.78 1773.12 30.39 o -7 3 2 5463.28 5556.37 71.27 o -5 3 2 6864.83 7390.34 49.03 o -3 3 2 583.43 637.36 11.78 o -1 3 2 2962.09 3099.51 66.73 o 1 3 2 6055.50 6194.55 29.77 o 3 3 2 9898.64 9834.72 76.13 o 5 3 2 13659.80 14788.94 114.20 o 7 3 2 76.30 82.95 6.35 o 9 3 2 479.21 494.80 16.01 o 11 3 2 1818.15 1771.58 20.43 o 13 3 2 1583.61 1564.77 34.50 o 15 3 2 1079.67 1029.72 36.76 o 17 3 2 81.19 100.76 12.12 o -18 4 2 173.57 203.55 12.43 o -16 4 2 147.13 156.34 9.15 o -14 4 2 89.88 109.08 8.37 o -12 4 2 1874.86 1892.50 42.15 o -10 4 2 1049.16 1144.13 17.19 o -8 4 2 295.23 346.95 26.71 o -6 4 2 4589.15 5424.38 36.96 o -4 4 2 6132.99 6854.56 37.67 o -2 4 2 441.77 546.52 16.51 o 0 4 2 1315.85 1392.91 30.33 o 2 4 2 1518.51 1511.03 28.19 o 4 4 2 16268.78 16795.14 209.02 o 6 4 2 165.37 198.24 9.47 o 8 4 2 114.52 161.85 17.49 o 10 4 2 1067.17 1112.35 40.18 o 12 4 2 1983.53 2048.04 37.48 o 14 4 2 403.84 405.54 22.65 o 16 4 2 580.57 595.77 26.19 o 18 4 2 196.93 186.62 7.52 o -17 5 2 823.38 861.21 15.62 o -15 5 2 285.10 314.32 18.34 o -13 5 2 95.35 97.52 7.73 o -11 5 2 154.52 162.34 9.35 o -9 5 2 3276.84 3260.31 44.10 o -7 5 2 8551.34 8809.19 157.16 o -5 5 2 144.39 229.72 7.74 o -3 5 2 681.36 743.39 28.95 o -1 5 2 69.47 88.91 9.88 o 1 5 2 191.52 214.39 19.06 o 3 5 2 155.60 141.91 10.89 o 5 5 2 218.62 206.00 9.41 o 7 5 2 254.97 278.01 13.32 o 9 5 2 2812.98 2837.68 70.85 o 11 5 2 173.52 188.51 10.73 o 13 5 2 1891.20 1815.00 44.96 o 15 5 2 577.81 547.69 25.00 o 17 5 2 53.43 54.35 4.82 o -16 6 2 2169.32 2255.66 25.24 o -14 6 2 321.49 300.87 11.97 o -12 6 2 466.65 438.31 21.66 o -10 6 2 2837.94 2877.24 94.81 o -8 6 2 9367.18 9666.92 94.82 o -6 6 2 1519.01 1437.46 34.60 o -4 6 2 1280.07 1343.87 32.63 o -2 6 2 142.64 248.54 14.39 o 0 6 2 12131.04 13358.01 347.11 o 2 6 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