#------------------------------------------------------------------------------ #$Date: 2016-12-17 04:04:57 +0200 (Sat, 17 Dec 2016) $ #$Revision: 189165 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/19/2241986.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_2241986 _cell_angle_alpha 90.000 _cell_angle_beta 113.805 _cell_angle_gamma 90.000 _cell_length_a 14.1513 _cell_length_b 7.6557 _cell_length_c 16.9423 _exptl_crystal_F_000 952.00 _reflns_d_resolution_high 0.8107 _cod_data_source_file wm5347Isup2.hkl _cod_data_source_block I _shelx_title ' JK721 in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 288.00 _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 31942.14 32356.61 573.12 o 4 0 0 30127.74 30415.56 372.41 o 6 0 0 2028.97 2297.75 68.76 o 8 0 0 1235.83 1240.45 34.75 o 10 0 0 1154.57 1047.63 35.24 o 12 0 0 144.73 110.69 24.88 o 14 0 0 22.22 85.74 39.90 o 1 1 0 9528.63 9572.87 83.95 o 2 1 0 19264.32 19463.17 216.04 o 3 1 0 7886.22 8472.62 158.54 o 4 1 0 8340.96 8581.62 135.90 o 5 1 0 3274.14 3354.65 54.25 o 6 1 0 5392.23 5351.75 81.49 o 7 1 0 3778.38 3608.30 62.51 o 8 1 0 7260.36 7513.79 138.37 o 9 1 0 10636.07 10701.45 138.74 o 10 1 0 2426.07 2345.22 47.50 o 11 1 0 14023.04 14120.25 181.66 o 12 1 0 1411.33 1440.94 89.17 o 13 1 0 6938.80 7150.46 208.10 o 14 1 0 540.35 551.63 43.39 o 15 1 0 2520.11 2662.58 103.84 o 0 2 0 21109.58 21034.64 299.13 o 1 2 0 33935.02 34014.56 338.65 o 2 2 0 29.19 22.19 3.12 o 3 2 0 16413.31 16574.53 200.92 o 4 2 0 2155.35 2214.02 34.64 o 5 2 0 20870.93 21629.19 275.57 o 6 2 0 5987.23 5840.14 88.60 o 7 2 0 9416.60 9322.86 133.90 o 8 2 0 2553.68 2643.79 53.94 o 9 2 0 3120.03 3109.69 80.50 o 10 2 0 951.67 908.85 32.35 o 11 2 0 36.47 50.57 12.44 o 12 2 0 191.61 174.07 19.20 o 13 2 0 3.48 0.00 17.23 o 14 2 0 28.18 2.32 24.56 o 15 2 0 1277.80 1247.83 66.61 o 1 3 0 17576.96 17891.55 226.53 o 2 3 0 6704.23 6936.68 95.73 o 3 3 0 777.37 671.70 14.02 o 4 3 0 10642.77 10752.63 207.45 o 5 3 0 23248.23 23329.78 265.49 o 6 3 0 9890.25 9716.10 122.50 o 7 3 0 3414.67 3379.76 61.73 o 8 3 0 5667.54 5617.19 107.49 o 9 3 0 2297.43 2276.45 60.29 o 10 3 0 1097.23 1111.93 43.01 o 11 3 0 331.41 327.25 29.38 o 12 3 0 1519.28 1601.81 48.60 o 13 3 0 14.75 9.87 13.51 o 14 3 0 743.96 787.27 51.45 o 15 3 0 347.43 329.22 36.64 o 0 4 0 1321.91 1453.56 43.51 o 1 4 0 3970.92 4086.77 64.40 o 2 4 0 14451.35 14662.27 192.20 o 3 4 0 34.73 13.80 5.52 o 4 4 0 89.96 59.29 7.91 o 5 4 0 362.91 341.08 12.37 o 6 4 0 15153.54 14880.90 343.79 o 7 4 0 57.55 55.63 11.83 o 8 4 0 3934.28 3936.51 128.85 o 9 4 0 467.92 477.60 37.90 o 10 4 0 915.92 916.60 40.84 o 11 4 0 84.61 111.17 20.34 o 12 4 0 23.59 0.00 14.69 o 13 4 0 11.75 3.93 13.29 o 14 4 0 401.20 406.11 38.60 o 1 5 0 3385.49 3440.31 72.17 o 2 5 0 28.96 39.34 7.55 o 3 5 0 1574.00 1591.04 40.17 o 4 5 0 358.17 371.12 13.48 o 5 5 0 5627.82 5616.40 86.89 o 6 5 0 719.27 723.18 30.15 o 7 5 0 1531.34 1450.70 44.83 o 8 5 0 1608.85 1560.87 49.63 o 9 5 0 251.04 243.51 24.18 o 10 5 0 4402.82 4704.12 107.71 o 11 5 0 69.83 71.60 18.46 o 12 5 0 1373.74 1349.69 56.29 o 13 5 0 0.24 0.00 12.93 o 0 6 0 8895.54 9018.60 187.33 o 1 6 0 12290.99 11990.51 168.46 o 2 6 0 475.77 463.47 23.23 o 3 6 0 9053.21 9316.63 180.37 o 4 6 0 2336.59 2360.47 50.65 o 5 6 0 1406.47 1383.51 36.16 o 6 6 0 234.80 215.59 33.11 o 7 6 0 26.63 31.17 11.47 o 8 6 0 476.24 414.28 32.01 o 9 6 0 1302.04 1273.15 48.71 o 10 6 0 223.55 267.44 28.25 o 11 6 0 35.66 39.75 16.97 o 12 6 0 5.15 7.87 15.64 o 1 7 0 1167.38 1172.87 34.71 o 2 7 0 1022.62 1034.16 30.40 o 3 7 0 673.65 768.44 31.47 o 4 7 0 1442.76 1455.50 41.03 o 5 7 0 1059.72 1064.13 56.06 o 6 7 0 699.29 689.23 49.90 o 7 7 0 2973.30 2913.43 120.55 o 8 7 0 51.13 52.27 15.44 o 9 7 0 1656.40 1693.60 59.32 o 10 7 0 278.23 316.37 32.12 o 0 8 0 4919.55 5052.77 120.06 o 1 8 0 716.77 693.40 37.50 o 2 8 0 2268.76 2276.02 69.18 o 3 8 0 1043.26 1067.28 82.08 o 4 8 0 3483.84 3551.89 163.84 o 5 8 0 3076.46 2895.68 149.41 o 6 8 0 795.89 675.74 81.50 o 7 8 0 2703.93 2588.37 145.17 o 8 8 0 205.86 157.05 47.54 o 1 9 0 0.17 0.00 13.54 o 2 9 0 1356.94 1332.25 56.33 o 3 9 0 25.65 0.00 25.68 o 4 9 0 4052.10 4112.20 145.59 o -15 0 1 1136.20 1067.95 103.57 o -13 0 1 889.40 769.53 121.82 o -11 0 1 1111.07 1079.92 39.83 o -9 0 1 413.08 394.63 36.39 o -7 0 1 869.71 951.99 31.53 o -5 0 1 69975.50 70270.28 1928.75 o -3 0 1 82942.40 79626.13 2707.58 o -1 0 1 63781.15 55460.71 989.48 o 1 0 1 35154.02 34500.45 337.17 o 3 0 1 37843.50 39859.23 535.71 o 5 0 1 5503.48 5764.15 94.52 o 7 0 1 1321.08 1681.01 47.99 o 9 0 1 4544.11 4817.18 91.91 o 11 0 1 246.83 203.30 69.61 o 13 0 1 451.28 509.35 70.46 o 15 0 1 25.02 0.00 28.86 o -16 1 1 2097.36 2066.19 141.35 o -15 1 1 871.09 801.08 62.13 o -14 1 1 2719.18 2766.78 83.28 o -13 1 1 2023.12 2025.60 66.89 o -12 1 1 9744.07 10097.81 157.14 o -11 1 1 2133.26 2118.80 46.41 o -10 1 1 1853.61 1913.21 41.73 o -9 1 1 3677.71 3594.96 62.12 o -8 1 1 4479.03 4676.03 77.61 o -7 1 1 3773.29 3767.59 63.77 o -6 1 1 971.73 858.37 28.55 o -5 1 1 6770.71 6952.01 97.26 o -4 1 1 11.63 19.13 4.19 o -3 1 1 822.61 836.52 13.23 o -2 1 1 1379.25 1337.87 17.38 o -1 1 1 742.45 730.14 6.95 o 0 1 1 776.55 773.03 14.57 o 1 1 1 196.23 225.00 3.71 o 2 1 1 4291.47 4457.87 49.31 o 3 1 1 2789.21 2923.60 40.61 o 4 1 1 8251.74 8690.81 117.34 o 5 1 1 3273.53 3103.35 46.24 o 6 1 1 12890.36 13657.55 163.34 o 7 1 1 15289.48 15827.38 189.27 o 8 1 1 7129.36 7097.14 97.47 o 9 1 1 3057.71 2966.67 53.34 o 10 1 1 11394.10 11451.17 150.70 o 11 1 1 2477.04 2385.58 45.88 o 12 1 1 7303.33 7295.84 146.96 o 13 1 1 393.00 404.04 36.40 o 14 1 1 1552.48 1637.25 67.47 o 15 1 1 911.27 1040.73 74.05 o -15 2 1 164.91 142.41 26.49 o -14 2 1 0.04 2.87 16.65 o -13 2 1 217.20 230.55 46.74 o -12 2 1 20.51 28.93 11.88 o -11 2 1 8465.08 8331.37 132.10 o -10 2 1 2014.23 2025.51 50.13 o -9 2 1 5451.29 5398.56 94.84 o -8 2 1 12832.70 12561.60 175.18 o -7 2 1 6417.23 6288.72 96.33 o -6 2 1 15818.96 16135.78 211.80 o -5 2 1 1.21 26.76 7.11 o -4 2 1 18670.62 18943.56 240.12 o -3 2 1 3456.90 3401.80 43.54 o -2 2 1 12759.70 12819.22 122.23 o -1 2 1 6639.16 6482.99 69.95 o 0 2 1 28367.46 28767.83 337.65 o 1 2 1 537.88 500.94 12.87 o 2 2 1 12829.47 13001.17 133.29 o 3 2 1 750.45 836.90 14.53 o 4 2 1 14666.09 15215.34 159.06 o 5 2 1 3570.88 3623.19 55.97 o 6 2 1 5371.15 5251.94 82.55 o 7 2 1 227.29 178.03 14.97 o 8 2 1 2982.87 3002.39 52.52 o 9 2 1 420.42 403.82 21.75 o 10 2 1 73.16 69.32 12.94 o 11 2 1 666.01 701.45 38.65 o 12 2 1 685.91 708.46 49.28 o 13 2 1 2493.24 2481.92 77.45 o 14 2 1 1289.64 1322.02 67.97 o 15 2 1 995.31 1024.27 66.32 o -15 3 1 41.04 35.07 21.95 o -14 3 1 600.66 598.07 67.73 o -13 3 1 232.51 257.90 24.12 o -12 3 1 136.58 139.23 21.74 o -11 3 1 306.10 328.99 28.51 o -10 3 1 8142.64 8215.15 174.85 o -9 3 1 4553.87 4635.82 125.42 o 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5497.96 85.47 o 2 5 1 4007.24 3962.14 78.69 o 3 5 1 279.09 281.68 12.87 o 4 5 1 7985.77 7818.82 92.16 o 5 5 1 8518.03 8403.16 121.45 o 6 5 1 546.97 577.20 28.98 o 7 5 1 5291.03 5267.67 105.40 o 8 5 1 1647.57 1659.78 52.67 o 9 5 1 10966.82 11115.16 196.30 o 10 5 1 114.27 126.34 26.98 o 11 5 1 3022.35 2888.84 82.34 o 12 5 1 46.56 40.14 13.95 o 13 5 1 2419.96 2435.13 62.30 o -12 6 1 270.02 243.18 35.31 o -11 6 1 87.28 84.26 18.92 o -10 6 1 84.00 78.32 18.27 o -9 6 1 438.45 353.89 29.42 o -8 6 1 2932.53 2815.25 100.00 o -7 6 1 62.40 77.07 20.19 o -6 6 1 7936.70 7742.13 269.96 o -5 6 1 1096.28 1067.77 31.30 o -4 6 1 7300.84 7605.42 116.67 o -3 6 1 2345.81 2306.60 41.49 o -2 6 1 19948.14 20083.43 239.24 o -1 6 1 3614.11 3694.31 61.15 o 0 6 1 12294.93 12191.65 170.93 o 1 6 1 5686.13 5577.58 90.32 o 2 6 1 9223.88 8837.90 152.90 o 3 6 1 812.46 780.78 36.96 o 4 6 1 367.68 342.21 21.21 o 5 6 1 209.82 175.75 43.72 o 6 6 1 412.74 356.79 25.50 o 7 6 1 13.81 13.48 16.18 o 8 6 1 1853.70 1895.32 58.79 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2760.62 2788.39 66.05 o 2 8 1 126.92 126.12 16.86 o 3 8 1 1155.43 1096.19 46.63 o 4 8 1 6363.44 6158.99 135.22 o 5 8 1 12.90 0.00 20.18 o 6 8 1 1079.48 990.86 76.49 o 7 8 1 23.56 34.66 17.01 o 8 8 1 2168.26 2105.63 98.38 o -5 9 1 2162.42 2197.86 136.68 o -4 9 1 853.37 870.15 96.78 o -3 9 1 1609.57 1429.59 108.66 o -2 9 1 11.41 0.00 15.70 o -1 9 1 676.50 645.87 41.21 o 0 9 1 111.99 113.93 28.97 o 1 9 1 876.02 1001.25 52.44 o 2 9 1 496.64 498.67 89.14 o 3 9 1 6475.06 6696.62 189.73 o 4 9 1 457.48 525.75 59.09 o -16 0 2 91.60 93.38 46.69 o -14 0 2 201.44 171.48 48.39 o -12 0 2 1348.05 1404.06 64.52 o -10 0 2 343.67 412.03 26.00 o -8 0 2 1453.89 1536.80 39.19 o -6 0 2 33346.03 32839.26 576.13 o -4 0 2 32886.29 32406.87 561.81 o -2 0 2 14750.87 15371.43 188.46 o 0 0 2 14888.61 16181.75 163.26 o 2 0 2 28123.40 30547.38 304.73 o 4 0 2 13704.59 14788.65 188.54 o 6 0 2 23570.85 25127.40 316.87 o 8 0 2 158.35 143.53 13.97 o 10 0 2 36.65 34.95 23.77 o 12 0 2 69.28 38.91 19.38 o 14 0 2 128.10 99.32 42.45 o -16 1 2 345.65 298.78 44.69 o -15 1 2 754.69 723.70 48.91 o -14 1 2 965.42 938.23 72.07 o -13 1 2 2745.66 3002.48 113.09 o -12 1 2 1392.44 1365.36 37.76 o -11 1 2 56.53 51.99 11.23 o -10 1 2 1519.19 1517.91 51.71 o -9 1 2 8.90 11.95 7.49 o -8 1 2 2878.50 2866.44 54.21 o -7 1 2 5830.67 5584.16 85.52 o -6 1 2 203.73 233.53 14.29 o -5 1 2 3415.90 3386.65 40.99 o -4 1 2 146.32 129.71 4.66 o -3 1 2 1266.87 1289.94 15.72 o -2 1 2 12158.73 11780.37 110.58 o -1 1 2 11039.83 11205.07 99.53 o 0 1 2 67.74 41.21 2.45 o 1 1 2 1128.45 1178.07 11.95 o 2 1 2 35424.11 37330.30 344.55 o 3 1 2 4300.54 4890.95 53.37 o 4 1 2 13200.92 13766.07 146.52 o 5 1 2 643.07 618.74 15.99 o 6 1 2 4904.02 4695.85 61.23 o 7 1 2 6102.22 6155.71 77.97 o 8 1 2 1248.10 1227.51 27.53 o 9 1 2 5812.79 5789.69 78.41 o 10 1 2 3304.23 3207.86 53.39 o 11 1 2 4156.03 4190.31 98.62 o 12 1 2 832.81 921.88 53.72 o 13 1 2 179.55 92.94 44.52 o 14 1 2 384.37 359.76 45.57 o 15 1 2 0.41 0.00 22.72 o -16 2 2 18.15 0.00 18.36 o 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