#------------------------------------------------------------------------------ #$Date: 2022-01-08 04:47:31 +0200 (Sat, 08 Jan 2022) $ #$Revision: 271960 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/39/2243999.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_2243999 _cell_angle_alpha 90.000 _cell_angle_beta 97.091 _cell_angle_gamma 90.000 _cell_length_a 47.6412 _cell_length_b 10.1522 _cell_length_c 7.8747 _exptl_crystal_F_000 1600.00 _reflns_d_resolution_high 0.9194 _cod_data_source_file hb8007Isup2.hkl _cod_data_source_block I _shelx_title ' jm574 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 518.26 _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 5.21 -9.86 9.86 o 8 0 0 53568.86 52029.53 1210.24 o 10 0 0 98759.36 98312.88 1749.81 o 12 0 0 91087.04 86712.71 1372.51 o 14 0 0 8251.85 7725.32 126.17 o 16 0 0 32544.90 31344.94 538.64 o 18 0 0 54658.10 51041.11 830.94 o 20 0 0 5551.42 6685.01 171.12 o 22 0 0 5245.32 5468.29 216.47 o 24 0 0 709.06 759.42 49.27 o 26 0 0 1194.65 1370.06 58.98 o 28 0 0 11652.65 11654.75 251.05 o 30 0 0 15505.87 15107.66 314.87 o 32 0 0 3216.47 3109.56 98.03 o 34 0 0 685.11 702.25 82.24 o 36 0 0 4544.89 5006.99 137.87 o 38 0 0 4933.71 5814.67 158.50 o 40 0 0 1350.57 1241.36 80.68 o 42 0 0 11147.05 11803.18 299.38 o 44 0 0 54.83 142.34 50.40 o 46 0 0 1675.66 1708.09 140.34 o 48 0 0 2155.57 2289.29 157.61 o 50 0 0 440.83 354.42 90.24 o 5 1 0 328.09 310.07 17.16 o 9 1 0 7350.71 6979.74 103.57 o 11 1 0 148.55 168.79 12.81 o 13 1 0 2853.42 2788.11 45.72 o 15 1 0 83.75 99.10 11.73 o 17 1 0 3858.87 3742.92 63.88 o 19 1 0 3576.20 3763.51 60.80 o 21 1 0 7815.58 7541.79 143.85 o 23 1 0 1501.57 1684.86 42.62 o 25 1 0 6.76 32.03 16.55 o 27 1 0 74.60 109.89 20.85 o 29 1 0 634.57 643.17 31.87 o 31 1 0 62.99 39.37 20.19 o 33 1 0 613.46 684.73 35.89 o 35 1 0 722.08 730.53 43.39 o 37 1 0 169.42 135.03 27.15 o 39 1 0 1407.49 1586.91 65.30 o 41 1 0 777.40 798.19 57.52 o 43 1 0 249.53 395.92 48.30 o 45 1 0 9.67 -29.71 38.30 o 47 1 0 0.12 -45.56 45.56 o 49 1 0 80.34 88.37 61.57 o 51 1 0 112.10 121.99 65.67 o 0 2 0 74049.48 89763.27 1623.92 o 2 2 0 41270.75 48528.61 759.96 o 4 2 0 361.62 389.59 39.17 o 6 2 0 4188.20 4729.24 77.97 o 8 2 0 15368.56 16693.81 217.56 o 10 2 0 24706.94 25607.38 313.74 o 12 2 0 14548.80 14470.05 192.73 o 14 2 0 44.41 50.32 20.09 o 16 2 0 11636.75 12102.69 191.69 o 18 2 0 17309.09 17288.68 217.20 o 20 2 0 12826.11 12517.84 179.76 o 22 2 0 170.35 71.98 16.67 o 24 2 0 2969.82 2869.31 61.79 o 26 2 0 12979.28 12516.85 200.35 o 28 2 0 16110.30 15592.12 247.67 o 30 2 0 7339.28 7208.93 134.02 o 32 2 0 115.58 85.80 29.33 o 34 2 0 4342.89 4256.10 112.53 o 36 2 0 10754.39 11207.82 242.03 o 38 2 0 6107.35 6427.28 207.55 o 40 2 0 1218.93 1545.99 74.35 o 42 2 0 56.62 11.22 38.03 o 44 2 0 683.39 718.52 60.33 o 46 2 0 2759.68 2933.80 104.43 o 48 2 0 2841.82 3215.11 113.70 o 50 2 0 1043.01 1199.50 88.32 o 1 3 0 4.73 26.83 13.00 o 3 3 0 36.29 18.81 10.21 o 5 3 0 72.64 101.55 13.85 o 7 3 0 2882.35 3032.28 51.79 o 9 3 0 4439.77 4821.52 79.42 o 11 3 0 83.72 88.85 16.02 o 13 3 0 232.29 263.04 20.38 o 15 3 0 1138.58 1138.96 36.15 o 17 3 0 2531.77 2763.17 65.70 o 19 3 0 11220.93 11570.54 202.36 o 21 3 0 255.43 351.55 24.21 o 23 3 0 9445.20 10531.73 156.41 o 25 3 0 141.02 128.05 21.56 o 27 3 0 561.89 524.77 31.36 o 29 3 0 38.60 81.58 35.39 o 31 3 0 8.84 13.55 24.32 o 33 3 0 95.86 147.03 31.19 o 35 3 0 90.75 51.96 31.70 o 37 3 0 502.84 641.97 56.17 o 39 3 0 143.65 142.77 42.58 o 41 3 0 103.49 143.93 49.74 o 43 3 0 933.13 1101.61 69.77 o 45 3 0 18.06 46.75 43.44 o 47 3 0 22.57 9.53 45.32 o 49 3 0 47.16 -4.69 56.75 o 0 4 0 7758.68 10030.90 178.26 o 2 4 0 48849.64 56869.94 657.94 o 4 4 0 5878.90 6556.27 99.33 o 6 4 0 8140.04 9356.40 141.08 o 8 4 0 34232.99 38308.98 462.69 o 10 4 0 26462.41 28385.84 367.77 o 12 4 0 7078.38 7837.05 135.04 o 14 4 0 542.50 665.64 37.13 o 16 4 0 2553.54 2693.32 75.52 o 18 4 0 13754.16 14339.60 249.86 o 20 4 0 35784.46 35461.64 575.92 o 22 4 0 1102.47 1040.57 59.33 o 24 4 0 196.37 198.49 25.24 o 26 4 0 4719.11 4405.38 99.05 o 28 4 0 9896.48 9811.68 169.34 o 30 4 0 6178.77 6255.12 122.24 o 32 4 0 631.81 593.30 40.49 o 34 4 0 1270.50 1197.90 53.20 o 36 4 0 4136.86 4471.19 174.21 o 38 4 0 4154.64 4557.03 145.61 o 40 4 0 11088.71 11286.66 220.84 o 42 4 0 93.76 36.93 40.68 o 44 4 0 473.01 585.81 57.69 o 46 4 0 2107.07 2257.92 133.58 o 1 5 0 10283.17 12558.63 162.87 o 3 5 0 20.04 -7.27 13.00 o 5 5 0 2595.34 3121.34 61.29 o 7 5 0 1268.61 1501.02 40.30 o 9 5 0 591.16 649.03 31.06 o 11 5 0 464.51 442.30 27.91 o 13 5 0 190.85 164.43 22.07 o 15 5 0 8.92 1.36 18.70 o 17 5 0 2102.61 2289.46 71.73 o 19 5 0 10495.03 10707.41 221.82 o 21 5 0 3297.74 3576.05 101.50 o 23 5 0 229.73 85.65 43.29 o 25 5 0 131.23 135.37 39.75 o 27 5 0 578.44 642.49 50.56 o 29 5 0 1508.46 1557.99 70.38 o 31 5 0 985.88 976.27 57.11 o 33 5 0 9.84 -30.49 30.49 o 35 5 0 875.40 830.41 64.42 o 37 5 0 90.44 19.92 36.89 o 39 5 0 1269.97 1217.99 68.72 o 41 5 0 983.91 1065.11 65.22 o 43 5 0 103.42 87.29 57.88 o 45 5 0 57.60 13.33 57.16 o 0 6 0 18025.67 19170.15 396.31 o 2 6 0 10759.57 11951.11 185.23 o 4 6 0 2117.38 2555.59 60.55 o 6 6 0 4729.06 5402.45 105.58 o 8 6 0 18106.33 20808.96 401.39 o 10 6 0 17623.95 19206.15 375.62 o 12 6 0 7511.65 7764.20 131.67 o 14 6 0 230.64 262.65 36.02 o 16 6 0 4853.86 4960.02 99.93 o 18 6 0 15749.15 15622.62 280.78 o 20 6 0 6144.97 6009.22 126.12 o 22 6 0 1229.41 1387.32 88.28 o 24 6 0 302.87 284.91 45.21 o 26 6 0 1152.34 1069.35 80.00 o 28 6 0 2316.32 2340.94 109.77 o 30 6 0 2818.82 2806.19 115.25 o 32 6 0 849.66 894.83 65.24 o 34 6 0 21.70 21.11 41.54 o 36 6 0 691.41 681.90 63.04 o 38 6 0 2712.42 2855.97 154.80 o 40 6 0 4584.50 4892.50 149.18 o 42 6 0 1011.29 1054.15 84.54 o 1 7 0 2469.62 2901.37 68.82 o 3 7 0 243.71 325.34 28.90 o 5 7 0 452.37 538.58 66.27 o 7 7 0 935.76 1196.65 59.56 o 9 7 0 473.76 514.13 43.63 o 11 7 0 395.85 434.93 47.36 o 13 7 0 44.08 77.72 28.45 o 15 7 0 1819.90 2027.13 64.86 o 17 7 0 7808.62 8516.29 156.55 o 19 7 0 383.25 272.28 37.06 o 21 7 0 3925.09 3727.90 94.46 o 23 7 0 4120.32 4194.93 127.85 o 25 7 0 252.64 273.56 44.77 o 27 7 0 179.34 118.63 44.89 o 29 7 0 1642.76 1647.70 82.45 o 31 7 0 1586.49 1729.71 88.61 o 33 7 0 147.22 126.15 44.20 o 35 7 0 2.16 -40.19 42.15 o 37 7 0 5.18 -37.42 45.82 o 39 7 0 1591.38 1751.47 93.98 o 0 8 0 4804.21 5792.77 158.01 o 2 8 0 2343.20 2468.38 70.07 o 4 8 0 1387.98 1641.18 64.56 o 6 8 0 32.87 56.73 29.68 o 8 8 0 1662.09 1829.61 84.17 o 10 8 0 5638.48 6031.57 144.71 o 12 8 0 3571.54 3785.29 120.09 o 14 8 0 54.35 41.59 33.95 o 16 8 0 826.26 964.49 59.06 o 18 8 0 409.15 286.98 42.52 o 20 8 0 3242.98 3066.51 107.46 o 22 8 0 1560.86 1427.98 73.66 o 24 8 0 1136.31 1162.92 70.13 o 26 8 0 4939.32 4961.79 125.24 o 28 8 0 1733.24 1692.11 85.94 o 30 8 0 388.47 372.59 68.21 o 32 8 0 91.71 67.82 44.71 o 34 8 0 28.91 33.46 47.41 o 1 9 0 1188.71 1237.73 56.74 o 3 9 0 50.88 16.33 31.21 o 5 9 0 302.99 216.00 41.54 o 7 9 0 90.31 102.51 38.27 o 9 9 0 9.24 -13.30 35.01 o 11 9 0 3322.37 3560.06 114.90 o 13 9 0 4568.99 4451.36 126.63 o 15 9 0 698.66 646.13 54.63 o 17 9 0 6210.55 6305.29 150.00 o 19 9 0 182.93 226.01 48.25 o 21 9 0 4328.81 4316.74 132.03 o 23 9 0 67.53 67.99 43.77 o 25 9 0 130.72 118.53 47.03 o 27 9 0 450.88 488.98 67.78 o 29 9 0 2636.99 2528.04 106.46 o 0 10 0 8732.88 10012.72 347.76 o 2 10 0 3568.35 3984.93 141.27 o 4 10 0 668.29 641.82 58.33 o 6 10 0 114.04 111.34 43.30 o 8 10 0 1082.10 1086.17 72.00 o 10 10 0 3742.32 4099.26 136.88 o 12 10 0 3819.80 3991.13 136.17 o 14 10 0 449.33 390.00 53.86 o 16 10 0 8.63 -25.77 41.78 o 18 10 0 140.99 108.22 43.94 o 20 10 0 1789.04 1806.00 100.11 o 1 11 0 2122.83 2484.46 123.21 o 3 11 0 317.76 372.96 64.90 o -51 1 1 16.02 99.36 61.89 o -49 1 1 1106.34 1388.53 88.54 o -47 1 1 2772.18 2879.06 139.30 o -45 1 1 1668.37 1906.56 79.65 o -43 1 1 2170.59 2182.71 116.68 o -41 1 1 38.35 88.54 35.19 o -39 1 1 1807.05 2034.51 91.40 o -37 1 1 8404.10 8550.18 195.52 o -35 1 1 9132.16 9027.96 200.08 o -33 1 1 1254.51 1211.59 59.69 o -31 1 1 1548.79 1507.52 59.79 o -29 1 1 5982.64 5391.01 119.74 o -27 1 1 4680.14 4320.53 99.57 o -25 1 1 21.42 76.59 20.45 o -23 1 1 11771.71 11335.36 192.07 o -21 1 1 3345.57 3526.79 82.47 o -19 1 1 21780.88 20202.72 343.00 o -17 1 1 13886.92 12938.84 190.44 o -15 1 1 1002.47 1210.46 38.39 o -13 1 1 340.99 268.65 16.60 o -11 1 1 4498.28 4726.08 71.58 o -9 1 1 35739.69 36030.88 462.98 o -7 1 1 112877.41 110857.86 1447.40 o -5 1 1 103801.98 103676.19 1218.27 o 5 1 1 17178.03 16890.37 243.55 o 7 1 1 1227.71 1230.73 28.27 o 9 1 1 9856.01 9949.14 134.47 o 11 1 1 29251.69 28546.82 344.72 o 13 1 1 14508.17 14065.34 178.33 o 15 1 1 1514.85 1524.91 36.59 o 17 1 1 13307.04 14414.72 219.15 o 19 1 1 3031.82 2397.60 58.20 o 21 1 1 20043.70 19121.71 270.03 o 23 1 1 24642.73 24235.93 352.78 o 25 1 1 4198.62 4046.89 94.46 o 27 1 1 3883.50 3820.92 79.97 o 29 1 1 16546.44 16477.64 266.27 o 31 1 1 13591.89 13926.61 232.81 o 33 1 1 5061.34 5156.28 117.78 o 35 1 1 968.39 924.04 51.69 o 37 1 1 249.36 296.02 72.10 o 39 1 1 3138.68 3571.40 126.77 o 41 1 1 5090.15 5764.85 168.68 o 43 1 1 2689.02 2775.79 128.11 o 45 1 1 239.16 189.28 47.43 o 47 1 1 228.56 201.69 73.66 o 49 1 1 1179.74 1303.44 81.75 o -50 2 1 117.33 77.41 60.06 o -48 2 1 24.68 37.00 42.15 o -46 2 1 1600.76 1565.09 77.14 o -44 2 1 23.93 23.15 37.01 o -42 2 1 3508.72 3703.48 120.48 o -40 2 1 40.30 27.01 33.77 o -38 2 1 194.61 163.21 41.35 o -36 2 1 13.96 10.50 29.37 o -34 2 1 21.24 -12.04 25.80 o -32 2 1 202.56 176.73 27.79 o -30 2 1 5.94 37.48 22.69 o -28 2 1 1931.24 1860.61 58.53 o -26 2 1 2075.07 1967.08 58.53 o -24 2 1 17786.37 17880.95 312.11 o -22 2 1 2725.40 2616.88 68.13 o -20 2 1 382.30 396.20 36.14 o -18 2 1 743.12 680.14 33.07 o -16 2 1 3634.78 3280.10 80.11 o -14 2 1 653.55 711.25 31.90 o -12 2 1 3277.71 3115.12 61.99 o -10 2 1 5326.78 5295.22 111.69 o -8 2 1 1519.98 1329.97 29.35 o -6 2 1 30733.48 32109.32 420.81 o -4 2 1 63704.28 64972.14 1576.06 o -2 2 1 181115.33 193224.11 2868.43 o 0 2 1 5142.12 5647.17 119.98 o 2 2 1 3074.08 3389.75 70.00 o 4 2 1 11335.74 12247.34 151.70 o 6 2 1 23597.16 24775.79 271.09 o 8 2 1 17133.38 17181.30 216.52 o 10 2 1 2236.51 2322.05 56.77 o 12 2 1 0.80 -10.88 10.88 o 14 2 1 1081.10 1043.33 41.16 o 16 2 1 1073.73 1117.57 32.58 o 18 2 1 1129.86 1328.91 41.80 o 20 2 1 1268.09 1164.40 58.78 o 22 2 1 318.67 392.99 31.02 o 24 2 1 17.41 26.23 22.91 o 26 2 1 1585.31 1511.48 56.08 o 28 2 1 2422.98 2521.69 77.25 o 30 2 1 8.24 33.48 31.67 o 32 2 1 2832.23 2793.48 91.97 o 34 2 1 634.71 762.55 51.52 o 36 2 1 8290.85 9065.23 199.97 o 38 2 1 5419.10 5536.09 139.87 o 40 2 1 495.69 452.05 51.37 o 42 2 1 958.66 1021.39 87.10 o 44 2 1 569.82 603.75 71.73 o 46 2 1 5.15 -41.96 41.96 o 48 2 1 344.41 356.48 58.47 o -49 3 1 250.87 296.49 64.47 o -47 3 1 2261.08 2645.94 160.86 o -45 3 1 7286.99 7975.76 212.13 o -43 3 1 247.59 175.40 43.82 o -41 3 1 1995.01 2088.48 79.06 o -39 3 1 15.45 11.47 31.80 o -37 3 1 6383.02 6499.29 145.20 o -35 3 1 11984.32 12390.34 224.73 o -33 3 1 5519.93 5597.70 121.10 o -31 3 1 94.23 71.17 24.49 o -29 3 1 8686.46 8734.00 176.79 o -27 3 1 13548.08 13438.40 226.12 o -25 3 1 5031.76 5276.21 111.23 o -23 3 1 6442.39 6856.84 139.72 o -21 3 1 2551.95 2551.46 64.33 o -19 3 1 25712.72 26244.89 410.54 o -17 3 1 36509.93 36786.92 502.35 o -15 3 1 11581.50 11518.89 170.49 o -13 3 1 669.04 670.04 26.38 o -11 3 1 10480.74 10411.24 173.25 o -9 3 1 9520.00 9692.05 165.36 o -7 3 1 8925.87 9318.99 205.29 o -5 3 1 2738.83 2703.39 57.47 o -3 3 1 20799.53 22899.80 333.89 o -1 3 1 12722.08 14181.12 254.43 o 1 3 1 5499.81 5355.40 93.47 o 3 3 1 230.87 305.43 16.05 o 5 3 1 12.61 9.92 10.20 o 7 3 1 1650.69 1707.08 35.15 o 9 3 1 681.67 790.97 26.02 o 11 3 1 2542.18 2220.45 45.41 o 13 3 1 13523.29 12659.03 161.66 o 15 3 1 11192.69 11236.24 154.99 o 17 3 1 28968.68 30573.06 387.95 o 19 3 1 1399.59 1135.08 42.54 o 21 3 1 4326.03 3895.43 77.66 o 23 3 1 5786.77 5257.74 104.52 o 25 3 1 786.76 699.05 38.10 o 27 3 1 2843.44 2887.53 73.86 o 29 3 1 14322.60 14530.94 243.43 o 31 3 1 13422.10 12951.12 223.67 o 33 3 1 1196.25 1148.71 57.09 o 35 3 1 1013.23 1027.72 54.11 o 37 3 1 1100.98 1086.18 69.61 o 39 3 1 5213.65 5752.84 193.59 o 41 3 1 6855.57 7918.31 190.66 o 43 3 1 2583.14 2783.13 119.26 o 45 3 1 23.37 38.66 47.04 o 47 3 1 2250.50 2531.26 108.98 o -48 4 1 22.55 -36.72 64.13 o -46 4 1 316.01 327.29 66.66 o -44 4 1 115.64 52.39 54.04 o -42 4 1 2035.86 2066.08 107.82 o -40 4 1 5.11 7.19 34.40 o -38 4 1 2489.31 2433.58 85.82 o -36 4 1 1577.03 1504.21 63.14 o -34 4 1 314.52 268.48 36.38 o -32 4 1 103.55 79.63 29.56 o -30 4 1 344.82 292.85 36.46 o -28 4 1 4172.25 4376.96 111.91 o -26 4 1 3081.59 3006.22 82.89 o -24 4 1 2761.73 2791.55 67.24 o -22 4 1 5260.30 5183.18 100.42 o -20 4 1 1722.64 1778.68 59.21 o -18 4 1 378.13 402.05 26.95 o -16 4 1 1083.19 1161.79 42.49 o -14 4 1 1884.64 2035.78 57.05 o -12 4 1 20.20 -20.80 20.80 o -10 4 1 4091.60 4436.79 105.74 o -8 4 1 2472.80 2657.44 73.28 o -6 4 1 14.16 11.30 20.49 o -4 4 1 1166.28 1221.28 50.40 o -2 4 1 2713.08 3304.69 66.11 o 0 4 1 795.50 1001.07 29.80 o 2 4 1 477.01 568.70 24.50 o 4 4 1 932.42 917.81 29.87 o 6 4 1 690.58 840.32 38.00 o 8 4 1 4463.17 4574.74 84.81 o 10 4 1 1130.35 1038.94 31.69 o 12 4 1 123.44 130.44 21.25 o 14 4 1 2122.49 2196.04 56.95 o 16 4 1 1251.00 1550.86 47.12 o 18 4 1 960.90 870.28 46.41 o 20 4 1 3821.41 3512.66 80.98 o 22 4 1 2366.55 2317.13 67.08 o 24 4 1 70.64 49.58 24.18 o 26 4 1 315.67 263.37 31.89 o 28 4 1 21.94 43.78 28.12 o 30 4 1 3.56 -2.09 30.98 o 32 4 1 17.72 4.51 30.29 o 34 4 1 511.82 543.14 48.66 o 36 4 1 543.82 475.84 49.39 o 38 4 1 71.89 43.93 40.10 o 40 4 1 494.25 475.61 59.88 o 42 4 1 174.68 236.58 74.34 o 44 4 1 43.63 1.54 45.18 o 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