#------------------------------------------------------------------------------ #$Date: 2017-07-25 12:08:48 +0300 (Tue, 25 Jul 2017) $ #$Revision: 199096 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/08/2020811.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_2020811 _cell_angle_alpha 90.000 _cell_angle_beta 91.256 _cell_angle_gamma 90.000 _cell_length_a 9.5493 _cell_length_b 16.1513 _cell_length_c 14.5715 _exptl_crystal_F_000 1138.00 _reflns_d_resolution_high 0.8201 _cod_data_source_file sk3647Isup2.hkl _cod_data_source_block I _shelx_title ' exp_1539 in P21/n No14' _shelx_refln_list_code 4 _shelx_f_calc_maximum 250.54 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -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 12921.01 12610.37 97.92 o 4 0 0 15921.34 15605.82 157.20 o 6 0 0 4666.63 4965.79 110.59 o 8 0 0 7164.73 7206.94 159.07 o 10 0 0 797.83 834.27 63.04 o 2 1 0 24.78 15.13 2.78 o 3 1 0 14259.81 14792.80 93.87 o 4 1 0 2333.78 2240.48 42.48 o 5 1 0 11388.83 11358.55 107.25 o 6 1 0 1006.23 865.33 32.91 o 7 1 0 549.98 613.04 30.25 o 8 1 0 1463.25 1416.75 50.01 o 9 1 0 4235.21 4386.42 94.69 o 10 1 0 400.81 485.79 33.96 o 11 1 0 705.24 659.20 41.96 o 1 2 0 3.67 5.62 2.12 o 2 2 0 223.32 161.97 8.38 o 3 2 0 298.07 238.26 9.75 o 4 2 0 1664.53 1914.50 39.58 o 5 2 0 6193.13 6184.55 79.75 o 6 2 0 1301.42 1255.75 39.89 o 7 2 0 54.66 59.18 10.29 o 8 2 0 124.21 135.88 15.84 o 9 2 0 1261.88 1254.19 50.70 o 10 2 0 36.29 33.06 11.78 o 11 2 0 297.69 352.72 31.13 o 1 3 0 2492.95 2084.37 17.24 o 2 3 0 14420.84 15070.59 105.59 o 3 3 0 8434.76 8098.78 86.59 o 4 3 0 302.98 335.86 16.94 o 5 3 0 572.71 720.68 27.80 o 6 3 0 13.13 14.54 6.51 o 7 3 0 243.33 247.63 19.53 o 8 3 0 136.69 156.16 22.52 o 9 3 0 146.41 149.90 18.15 o 10 3 0 631.93 666.01 39.78 o 11 3 0 438.10 427.55 42.53 o 0 4 0 2703.74 2678.76 42.88 o 1 4 0 1295.21 1250.00 18.23 o 2 4 0 12820.79 12410.31 83.21 o 3 4 0 103.56 81.08 7.35 o 4 4 0 68.13 148.43 8.85 o 5 4 0 3725.39 4133.73 66.95 o 6 4 0 2965.24 2778.30 60.28 o 7 4 0 602.24 657.67 45.57 o 8 4 0 358.58 359.90 30.26 o 9 4 0 1.53 -3.46 6.20 o 10 4 0 291.65 302.28 35.52 o 11 4 0 47.34 31.53 8.97 o 1 5 0 1850.87 1963.86 40.43 o 2 5 0 4634.37 4542.06 37.86 o 3 5 0 1437.57 1782.28 27.07 o 4 5 0 487.99 652.88 18.52 o 5 5 0 1054.26 907.99 31.80 o 6 5 0 24.59 13.86 4.60 o 7 5 0 624.96 647.33 32.18 o 8 5 0 128.09 143.10 16.30 o 9 5 0 953.28 905.50 64.31 o 10 5 0 163.11 114.60 21.55 o 11 5 0 85.67 150.94 20.87 o 0 6 0 8138.47 8577.34 63.25 o 1 6 0 2374.49 2240.81 30.23 o 2 6 0 3194.54 3348.13 35.24 o 3 6 0 1088.70 1045.83 21.30 o 4 6 0 6349.60 6399.92 228.09 o 5 6 0 11.46 21.40 5.47 o 6 6 0 175.07 170.74 15.52 o 7 6 0 1217.67 1278.33 45.53 o 8 6 0 524.29 557.10 32.59 o 9 6 0 600.81 658.17 60.99 o 10 6 0 213.14 212.09 23.31 o 11 6 0 226.80 189.91 23.10 o 1 7 0 5155.85 5219.68 50.20 o 2 7 0 1844.01 1707.07 23.24 o 3 7 0 1086.15 1000.46 53.83 o 4 7 0 1923.26 1932.63 39.23 o 5 7 0 896.77 852.53 47.31 o 6 7 0 2130.27 2148.62 55.07 o 7 7 0 1115.89 1145.51 43.58 o 8 7 0 231.00 247.57 22.33 o 9 7 0 3202.87 3351.42 141.36 o 10 7 0 199.58 213.40 22.66 o 0 8 0 6562.68 5822.48 139.41 o 1 8 0 3640.22 3465.40 55.66 o 2 8 0 84.38 61.47 4.67 o 3 8 0 219.74 243.19 10.05 o 4 8 0 4571.21 4676.80 72.65 o 5 8 0 333.70 300.40 29.12 o 6 8 0 41.34 90.08 17.38 o 7 8 0 121.81 111.15 20.86 o 8 8 0 787.91 863.09 73.54 o 9 8 0 619.86 595.95 36.69 o 10 8 0 932.84 953.86 48.94 o 1 9 0 70.03 177.18 6.77 o 2 9 0 57.31 46.38 5.50 o 3 9 0 108.08 149.40 7.40 o 4 9 0 1021.24 1095.41 31.17 o 5 9 0 104.00 63.03 14.34 o 6 9 0 136.20 158.09 23.88 o 7 9 0 1090.44 957.96 60.77 o 8 9 0 1376.43 1153.17 70.85 o 9 9 0 170.21 192.87 31.20 o 10 9 0 352.54 300.83 41.36 o 0 10 0 23.73 12.33 4.69 o 1 10 0 2304.95 2281.79 33.64 o 2 10 0 406.58 341.55 18.36 o 3 10 0 14.75 27.88 4.02 o 4 10 0 1567.76 1533.40 101.30 o 5 10 0 395.75 267.09 28.67 o 6 10 0 2569.19 2541.81 94.68 o 7 10 0 982.35 997.72 63.10 o 8 10 0 832.36 691.23 56.14 o 9 10 0 106.46 117.20 25.65 o 10 10 0 104.26 90.30 23.21 o 1 11 0 1031.84 1069.83 29.34 o 2 11 0 76.85 78.77 6.03 o 3 11 0 278.94 241.28 13.58 o 4 11 0 51.50 57.10 7.77 o 5 11 0 58.44 61.62 14.85 o 6 11 0 62.80 47.80 13.89 o 7 11 0 1713.75 1754.55 85.40 o 8 11 0 1118.29 1104.35 72.08 o 9 11 0 1439.08 1426.99 86.93 o 0 12 0 1324.73 1417.40 36.34 o 1 12 0 1282.16 1201.71 23.59 o 2 12 0 970.20 1021.18 19.55 o 3 12 0 675.57 596.07 26.75 o 4 12 0 383.57 317.73 31.76 o 5 12 0 32.57 27.66 11.37 o 6 12 0 119.34 154.97 25.10 o 7 12 0 141.78 139.08 24.98 o 8 12 0 375.67 385.07 43.62 o 9 12 0 29.73 70.72 22.85 o 1 13 0 19.77 15.61 3.19 o 2 13 0 1937.08 1849.33 33.69 o 3 13 0 18.86 20.19 4.72 o 4 13 0 128.93 126.67 20.53 o 5 13 0 228.68 264.82 31.70 o 6 13 0 62.52 74.03 18.99 o 7 13 0 106.39 86.17 19.56 o 8 13 0 49.23 79.43 20.49 o 0 14 0 7933.94 7638.50 188.28 o 1 14 0 3.51 0.61 2.47 o 2 14 0 746.01 747.35 32.15 o 3 14 0 936.03 865.83 52.58 o 4 14 0 1073.31 1029.42 59.85 o 5 14 0 610.12 642.10 49.63 o 6 14 0 310.15 328.61 37.72 o 7 14 0 76.76 41.44 16.27 o 8 14 0 973.00 959.42 70.90 o 1 15 0 253.59 214.29 14.06 o 2 15 0 11.79 16.48 4.87 o 3 15 0 2760.20 2804.00 65.92 o 4 15 0 9.19 22.56 11.55 o 5 15 0 1183.06 1105.16 66.83 o 6 15 0 16.98 34.66 13.34 o 7 15 0 942.58 965.38 70.07 o 0 16 0 2339.35 2178.82 81.59 o 1 16 0 181.00 186.44 17.43 o 2 16 0 2089.79 2154.13 63.37 o 3 16 0 5.34 8.33 5.47 o 4 16 0 411.21 436.42 41.88 o 5 16 0 464.66 450.50 44.48 o 6 16 0 496.65 506.88 49.02 o 1 17 0 3.62 3.29 4.95 o 2 17 0 63.94 57.26 10.36 o 3 17 0 1081.84 1099.59 36.71 o 4 17 0 46.36 33.68 9.05 o 5 17 0 415.63 348.83 40.04 o 0 18 0 131.40 115.00 20.52 o 1 18 0 164.76 234.90 20.95 o 2 18 0 466.55 542.02 35.28 o 3 18 0 48.49 54.69 15.83 o 4 18 0 3.19 5.71 9.99 o 1 19 0 259.58 324.72 25.36 o 2 19 0 184.48 184.62 45.34 o 3 19 0 280.82 351.08 39.64 o -11 0 1 82.35 113.69 26.26 o -9 0 1 2435.38 2588.81 101.55 o -7 0 1 30.41 46.07 12.58 o -5 0 1 407.70 376.45 27.65 o -3 0 1 3996.05 4071.65 67.74 o 3 0 1 6683.11 6334.87 88.74 o 5 0 1 1503.50 1712.80 60.22 o 7 0 1 6930.34 6891.63 145.55 o 9 0 1 6.36 39.37 13.67 o 11 0 1 1040.85 1089.38 77.64 o -11 1 1 1439.39 1325.73 58.90 o -10 1 1 117.44 145.27 18.61 o -9 1 1 301.21 267.45 29.59 o -8 1 1 74.88 51.81 9.97 o -7 1 1 2580.17 2560.09 60.98 o -6 1 1 3170.00 3018.29 60.63 o -5 1 1 84.26 169.67 13.10 o -4 1 1 72.89 35.50 5.45 o -3 1 1 28480.94 27711.33 166.29 o -2 1 1 13774.29 14205.71 110.20 o 2 1 1 12016.81 12637.52 73.87 o 3 1 1 240.37 236.96 19.37 o 4 1 1 10994.72 11611.66 98.49 o 5 1 1 2070.85 2044.35 50.71 o 6 1 1 4428.23 4391.21 119.96 o 7 1 1 333.17 324.17 22.61 o 8 1 1 890.51 893.35 53.62 o 9 1 1 722.99 722.35 55.73 o 10 1 1 3209.23 3020.67 103.35 o 11 1 1 7.02 4.54 6.72 o -11 2 1 6.24 3.96 6.80 o -10 2 1 53.92 19.46 8.03 o -9 2 1 118.05 118.42 16.12 o -8 2 1 221.28 168.28 17.64 o -7 2 1 78.58 87.52 11.87 o -6 2 1 122.57 126.49 12.42 o -5 2 1 2642.04 2686.62 51.86 o -4 2 1 2976.32 3267.76 40.81 o -3 2 1 602.12 579.97 12.66 o -2 2 1 42824.68 42123.63 137.75 o -1 2 1 7023.87 7319.11 64.81 o 1 2 1 15073.65 14446.20 87.24 o 2 2 1 30748.38 29753.09 484.95 o 4 2 1 217.10 123.66 10.65 o 5 2 1 8498.50 8734.38 174.79 o 6 2 1 2354.46 2356.98 55.32 o 7 2 1 3056.11 3175.21 105.75 o 8 2 1 31.21 44.34 13.07 o 9 2 1 2817.74 2730.38 75.56 o 10 2 1 179.38 127.35 17.97 o 11 2 1 101.70 110.92 18.18 o -11 3 1 265.68 311.54 28.98 o -10 3 1 277.22 262.83 24.62 o -9 3 1 203.16 288.25 35.53 o -8 3 1 202.86 211.38 19.27 o -7 3 1 273.17 268.42 20.34 o -6 3 1 272.08 394.29 22.39 o -5 3 1 11.59 15.02 8.35 o -4 3 1 5396.27 5001.87 58.65 o -3 3 1 146.71 196.98 7.48 o -2 3 1 4661.94 4217.52 45.69 o -1 3 1 2.81 4.57 1.43 o 0 3 1 25017.26 23578.03 130.68 o 1 3 1 5332.20 5272.29 57.89 o 2 3 1 7465.40 6938.26 127.03 o 3 3 1 2370.11 2386.86 40.43 o 4 3 1 6160.22 5722.09 71.13 o 5 3 1 1609.80 1447.31 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o -5 5 1 503.55 392.88 20.59 o -4 5 1 3059.99 2932.30 50.66 o -3 5 1 0.22 11.82 2.19 o -2 5 1 838.14 778.90 13.77 o -1 5 1 149.01 117.64 5.95 o 0 5 1 26240.73 25299.76 243.47 o 1 5 1 54.87 81.45 10.18 o 2 5 1 258.02 221.93 7.71 o 3 5 1 84.26 67.63 6.74 o 4 5 1 756.88 576.06 17.11 o 5 5 1 595.13 567.60 25.87 o 6 5 1 1252.12 1183.97 41.15 o 7 5 1 468.89 531.49 29.41 o 8 5 1 341.65 344.30 25.50 o 9 5 1 158.44 145.56 18.43 o 10 5 1 528.14 535.41 36.12 o 11 5 1 6.46 3.66 6.75 o -11 6 1 185.76 200.41 23.72 o -10 6 1 63.86 34.34 23.50 o -9 6 1 1564.12 1603.85 58.00 o -8 6 1 553.78 565.96 32.27 o -7 6 1 203.73 233.92 19.45 o -6 6 1 3.48 11.19 5.03 o -5 6 1 1078.91 1033.64 34.25 o -4 6 1 1025.53 1042.54 30.91 o -3 6 1 3998.80 4188.02 36.57 o -2 6 1 2377.81 2250.86 24.48 o -1 6 1 217.47 189.90 6.51 o 0 6 1 4667.93 4591.38 29.70 o 1 6 1 145.72 101.17 5.72 o 2 6 1 731.43 844.92 17.62 o 3 6 1 37.08 23.81 3.80 o 4 6 1 1938.08 2004.47 43.52 o 5 6 1 400.98 421.68 23.85 o 6 6 1 121.38 132.43 14.19 o 7 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3210.12 3365.74 38.16 o -1 8 1 9542.41 9654.86 50.06 o 0 8 1 904.87 1001.05 21.36 o 1 8 1 446.49 517.87 14.93 o 2 8 1 563.49 468.18 13.88 o 3 8 1 1914.04 1829.50 67.48 o 4 8 1 353.16 339.68 15.86 o 5 8 1 734.01 672.50 42.88 o 6 8 1 1331.00 1391.49 66.08 o 7 8 1 1690.97 1753.47 80.64 o 8 8 1 138.54 160.26 23.50 o 9 8 1 17.64 27.17 8.52 o 10 8 1 2.10 6.05 17.29 o -10 9 1 1441.39 1491.22 91.14 o -9 9 1 405.96 510.95 50.69 o -8 9 1 541.25 536.60 48.90 o -7 9 1 41.73 10.15 7.25 o -6 9 1 3820.63 3853.16 114.86 o -5 9 1 92.86 93.54 17.38 o -4 9 1 3.76 0.66 6.37 o -3 9 1 551.82 534.98 16.72 o -2 9 1 6321.41 5963.66 43.49 o -1 9 1 2790.89 2723.84 53.22 o 0 9 1 2609.67 2704.46 32.83 o 1 9 1 1551.50 1453.61 19.23 o 2 9 1 5.09 11.21 7.17 o 3 9 1 146.97 173.05 10.30 o 4 9 1 2363.59 2237.32 41.13 o 5 9 1 132.75 149.45 11.96 o 6 9 1 44.30 33.81 11.55 o 7 9 1 100.84 100.44 20.66 o 8 9 1 1441.87 1371.47 77.52 o 9 9 1 5.25 -0.87 8.22 o 10 9 1 273.47 211.83 34.51 o -10 10 1 0.41 6.27 8.17 o -9 10 1 651.23 642.50 57.74 o -8 10 1 51.28 63.76 17.65 o -7 10 1 570.67 642.55 51.14 o -6 10 1 330.51 313.37 34.03 o -5 10 1 1529.05 1527.49 69.49 o -4 10 1 216.59 341.43 30.90 o -3 10 1 1563.17 1393.59 44.86 o -2 10 1 20.11 20.02 3.36 o -1 10 1 76.46 73.37 6.44 o 0 10 1 320.11 322.10 11.23 o 1 10 1 341.77 314.07 8.94 o 2 10 1 95.48 81.82 6.60 o 3 10 1 1019.57 975.85 40.98 o 4 10 1 858.02 931.98 27.02 o 5 10 1 765.99 725.11 47.02 o 6 10 1 584.31 663.88 48.33 o 7 10 1 3.49 23.95 8.73 o 8 10 1 148.27 224.99 32.50 o 9 10 1 1070.13 1072.93 74.22 o -9 11 1 6.30 7.22 11.36 o -8 11 1 1478.24 1525.03 84.10 o -7 11 1 1038.65 958.57 63.77 o -6 11 1 137.18 118.94 21.75 o -5 11 1 53.57 29.15 13.70 o -4 11 1 4617.38 4502.60 66.54 o -3 11 1 179.93 172.94 14.87 o -2 11 1 540.41 600.28 16.41 o -1 11 1 1073.34 1108.98 25.68 o 0 11 1 1625.57 1446.93 24.69 o 1 11 1 660.44 649.96 16.04 o 2 11 1 26.30 37.90 4.88 o 3 11 1 909.76 1042.08 50.11 o 4 11 1 1202.25 1297.30 60.18 o 5 11 1 10.81 6.72 7.85 o 6 11 1 213.77 237.70 29.69 o 7 11 1 718.74 866.10 59.57 o 8 11 1 10.67 20.49 14.00 o 9 11 1 54.36 68.79 19.70 o -9 12 1 93.75 103.03 25.78 o -8 12 1 661.19 604.72 54.55 o -7 12 1 243.24 308.86 37.24 o -6 12 1 409.40 407.68 40.21 o -5 12 1 64.11 60.17 15.68 o -4 12 1 138.48 137.49 22.65 o -3 12 1 4.86 14.33 3.36 o -2 12 1 1609.23 1548.62 24.12 o -1 12 1 2.46 2.12 2.81 o 0 12 1 67.65 83.94 8.00 o 1 12 1 5572.95 5480.04 48.70 o 2 12 1 464.84 421.71 9.48 o 3 12 1 563.12 518.58 37.23 o 4 12 1 4.17 24.99 10.72 o 5 12 1 130.92 161.85 23.81 o 6 12 1 20.92 14.46 8.64 o 7 12 1 22.48 1.35 8.35 o 8 12 1 1.22 1.00 9.57 o 9 12 1 883.40 1032.86 75.47 o -8 13 1 541.53 568.61 54.06 o -7 13 1 43.20 54.42 15.74 o -6 13 1 14.54 7.70 7.82 o -5 13 1 192.53 276.89 32.22 o -4 13 1 32.79 38.73 7.29 o -3 13 1 698.06 664.76 21.80 o -2 13 1 1975.81 1920.03 39.18 o -1 13 1 1.96 0.03 2.41 o 0 13 1 56.12 43.16 4.97 o 1 13 1 101.75 104.46 7.04 o 2 13 1 120.42 117.97 8.82 o 3 13 1 401.35 488.84 36.97 o 4 13 1 81.89 111.29 19.14 o 5 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