#------------------------------------------------------------------------------ #$Date: 2016-06-26 04:40:23 +0300 (Sun, 26 Jun 2016) $ #$Revision: 183943 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/17/2241746.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_2241746 _cell_angle_alpha 90.000 _cell_angle_beta 111.069 _cell_angle_gamma 90.000 _cell_length_a 11.7258 _cell_length_b 12.7819 _cell_length_c 6.8264 _exptl_crystal_F_000 1068.00 _reflns_d_resolution_high 0.6202 _cod_data_source_file wm5292Isup2.hkl _cod_data_source_block I _shelx_title ' EL16_D424_DRX1_NS37B_a.res in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 543.50 _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 11298.35 10890.00 169.58 o 4 0 0 111399.25 102796.62 2044.62 o 6 0 0 21352.93 22553.76 705.65 o 8 0 0 26678.81 24906.06 522.38 o 10 0 0 27796.79 27185.18 526.85 o 12 0 0 224.46 139.01 37.49 o 14 0 0 19071.27 18594.42 521.37 o 16 0 0 164.10 137.09 67.15 o 1 1 0 40.31 16.21 3.70 o 3 1 0 31644.32 32968.20 349.11 o 5 1 0 39017.61 40385.12 430.74 o 7 1 0 21905.90 21917.64 392.28 o 9 1 0 1313.21 1330.29 45.73 o 11 1 0 6053.14 5874.17 112.38 o 13 1 0 3477.17 3556.91 89.86 o 15 1 0 1047.33 1032.29 66.18 o 17 1 0 635.07 636.60 74.48 o 0 2 0 43811.54 37790.40 563.80 o 2 2 0 3867.12 3163.65 59.66 o 4 2 0 26963.24 26503.29 309.44 o 6 2 0 4533.05 3908.97 55.45 o 8 2 0 156.89 156.32 20.01 o 10 2 0 7794.45 7634.55 137.82 o 12 2 0 135.41 92.03 23.46 o 14 2 0 3440.86 3609.70 108.48 o 16 2 0 213.19 219.12 47.62 o 1 3 0 974.12 833.85 18.53 o 3 3 0 43694.51 42386.20 481.99 o 5 3 0 32587.31 33660.42 364.73 o 7 3 0 64520.66 62546.73 667.11 o 9 3 0 3522.18 3580.36 74.31 o 11 3 0 12806.30 12519.75 207.12 o 13 3 0 147.75 120.60 30.10 o 15 3 0 197.99 230.37 41.41 o 17 3 0 5263.42 5148.10 163.48 o 0 4 0 8844.69 8318.36 139.70 o 2 4 0 168478.19 160647.70 2312.49 o 4 4 0 5714.83 6789.38 89.62 o 6 4 0 57473.21 56150.08 706.32 o 8 4 0 3031.30 3379.52 58.72 o 10 4 0 425.39 414.72 31.88 o 12 4 0 18109.49 17518.48 317.42 o 14 4 0 56.50 66.14 28.70 o 16 4 0 4099.73 3915.44 159.48 o 1 5 0 308.42 568.81 17.52 o 3 5 0 39464.45 42259.37 554.82 o 5 5 0 11978.96 11583.21 144.89 o 7 5 0 399.67 433.24 23.21 o 9 5 0 9308.34 9085.06 139.37 o 11 5 0 509.79 489.75 43.03 o 13 5 0 12012.51 12044.07 227.10 o 15 5 0 10.58 11.38 33.97 o 17 5 0 5760.58 5737.50 213.73 o 0 6 0 21376.00 25447.55 396.81 o 2 6 0 22763.39 24436.38 406.42 o 4 6 0 155.35 309.65 25.98 o 6 6 0 4179.42 4229.46 67.63 o 8 6 0 8519.49 8202.46 134.80 o 10 6 0 2783.48 2738.85 70.83 o 12 6 0 2807.22 2769.29 166.09 o 14 6 0 3087.96 3028.95 136.08 o 16 6 0 2224.12 2073.26 136.50 o 1 7 0 11736.32 11193.29 134.33 o 3 7 0 795.20 1041.18 45.84 o 5 7 0 33179.88 33489.85 440.31 o 7 7 0 83.62 43.51 17.33 o 9 7 0 10840.87 10455.56 168.80 o 11 7 0 1179.20 1196.92 54.22 o 13 7 0 5657.42 5586.46 165.04 o 15 7 0 3516.98 3276.13 167.12 o 0 8 0 18007.65 19534.06 316.88 o 2 8 0 791.48 1060.95 38.53 o 4 8 0 2578.56 2690.20 61.65 o 6 8 0 72.17 62.08 18.38 o 8 8 0 8777.19 8604.08 154.66 o 10 8 0 21.49 26.10 21.40 o 12 8 0 949.51 891.73 59.95 o 14 8 0 27.37 -41.80 41.80 o 16 8 0 68.16 20.37 49.44 o 1 9 0 14438.64 14889.93 185.76 o 3 9 0 1.97 -12.45 15.06 o 5 9 0 8814.00 9232.86 149.29 o 7 9 0 2321.03 2274.55 66.28 o 9 9 0 7669.28 7780.00 140.32 o 11 9 0 7599.61 7701.99 147.05 o 13 9 0 678.68 855.57 77.08 o 15 9 0 14681.10 15184.58 435.08 o 0 10 0 6793.16 6811.34 136.09 o 2 10 0 2293.55 2554.63 62.06 o 4 10 0 924.08 973.01 44.74 o 6 10 0 107.84 147.04 23.28 o 8 10 0 8841.07 8786.38 153.91 o 10 10 0 800.52 777.66 46.82 o 12 10 0 3345.73 3391.72 143.62 o 14 10 0 104.85 84.92 52.48 o 1 11 0 2919.57 2972.12 58.95 o 3 11 0 321.91 360.54 29.93 o 5 11 0 5189.32 5078.40 136.25 o 7 11 0 682.31 662.46 42.32 o 9 11 0 1736.77 1771.50 70.47 o 11 11 0 868.96 709.32 65.32 o 13 11 0 2690.44 2848.36 144.89 o 0 12 0 2090.82 2129.97 72.50 o 2 12 0 3266.73 3291.99 71.29 o 4 12 0 100.03 88.77 22.37 o 6 12 0 2074.19 1862.49 80.45 o 8 12 0 4346.88 4348.45 102.92 o 10 12 0 943.78 996.99 75.83 o 12 12 0 1599.03 1733.07 113.90 o 14 12 0 1421.43 1399.60 138.47 o 1 13 0 3.44 27.52 16.85 o 3 13 0 4557.23 4689.10 94.35 o 5 13 0 932.15 988.69 53.91 o 7 13 0 304.27 249.58 47.82 o 9 13 0 1900.49 1879.85 101.52 o 11 13 0 62.90 119.22 48.70 o 13 13 0 6856.23 6920.81 215.83 o 0 14 0 1139.59 1132.93 72.71 o 2 14 0 13547.25 13414.67 211.38 o 4 14 0 30.53 8.86 20.47 o 6 14 0 6269.01 6080.45 126.96 o 8 14 0 1.87 -33.37 33.37 o 10 14 0 586.87 550.80 64.48 o 12 14 0 1478.05 1364.03 110.06 o 1 15 0 310.58 323.41 36.81 o 3 15 0 2002.45 2036.61 73.55 o 5 15 0 4499.85 4548.58 105.89 o 7 15 0 5131.88 5105.74 151.00 o 9 15 0 1795.30 1810.24 105.80 o 11 15 0 1066.99 847.77 101.81 o 0 16 0 849.00 884.79 140.28 o 2 16 0 18.02 2.31 27.62 o 4 16 0 665.37 794.69 49.12 o 6 16 0 297.04 309.17 61.85 o 8 16 0 569.55 511.78 63.79 o 10 16 0 1726.49 1772.86 118.00 o 1 17 0 3.38 -23.19 28.53 o 3 17 0 1492.28 1394.79 72.12 o 5 17 0 1114.38 1098.92 85.21 o 7 17 0 1206.38 1206.59 85.30 o 9 17 0 218.06 149.34 79.69 o 0 18 0 18951.37 18140.89 628.58 o 2 18 0 3745.76 3836.71 132.33 o 4 18 0 4406.17 4374.38 157.11 o 6 18 0 16.95 -2.71 44.28 o 8 18 0 416.91 405.59 72.49 o 1 19 0 58.56 97.78 43.51 o 3 19 0 2117.96 2031.27 133.82 o 5 19 0 2469.50 2320.73 153.93 o 0 20 0 2.05 -61.99 163.64 o 2 20 0 1.58 -31.56 50.19 o 4 20 0 4.47 5.01 56.54 o -17 1 1 1472.42 1605.00 110.53 o -15 1 1 1295.19 1260.59 69.48 o -13 1 1 577.00 564.54 64.50 o -11 1 1 2084.65 2029.50 71.54 o -9 1 1 2507.37 2585.40 59.61 o -7 1 1 3140.36 3140.14 60.44 o -5 1 1 43.67 37.73 9.67 o -3 1 1 705.36 742.12 18.37 o -1 1 1 0.18 -5.61 5.61 o 1 1 1 5223.54 5730.17 66.80 o 3 1 1 1900.57 2182.12 34.60 o 5 1 1 8345.25 9154.57 112.35 o 7 1 1 6919.66 6873.91 94.19 o 9 1 1 3246.40 3234.25 61.45 o 11 1 1 9432.24 9166.03 146.34 o 13 1 1 3135.56 3266.72 92.27 o 15 1 1 3538.64 3386.75 129.89 o -18 2 1 1525.85 1396.54 132.36 o -16 2 1 3562.26 3434.60 148.99 o -14 2 1 8823.15 8784.34 162.08 o -12 2 1 6136.84 6077.77 132.96 o -10 2 1 4559.41 4396.57 97.14 o -8 2 1 1021.57 1004.79 34.45 o -6 2 1 1279.35 1043.37 29.89 o -4 2 1 861.29 942.56 21.38 o -2 2 1 7.67 12.76 6.80 o 0 2 1 1347.34 1465.88 23.73 o 2 2 1 5893.04 6174.08 72.11 o 4 2 1 5186.10 5586.61 67.45 o 6 2 1 13206.17 13027.87 221.61 o 8 2 1 3835.88 3886.79 64.60 o 10 2 1 2664.66 2742.00 74.49 o 12 2 1 777.15 815.84 47.03 o 14 2 1 2018.99 1990.93 108.02 o 16 2 1 3392.58 3565.98 134.67 o -17 3 1 2953.37 2893.80 142.87 o -15 3 1 763.93 797.82 66.49 o -13 3 1 3147.58 3203.39 89.64 o -11 3 1 382.86 395.90 31.36 o -9 3 1 236.62 297.63 24.42 o -7 3 1 283.82 301.47 17.35 o -5 3 1 1231.51 1227.51 36.19 o -3 3 1 3617.78 3645.58 56.34 o -1 3 1 5235.15 5359.63 69.11 o 1 3 1 17783.06 18453.39 208.44 o 3 3 1 482.93 313.65 13.95 o 5 3 1 15552.87 15057.69 181.02 o 7 3 1 1629.96 1554.36 38.56 o 9 3 1 7892.87 7789.41 147.18 o 11 3 1 55.40 70.21 22.72 o 13 3 1 1588.77 1552.16 71.59 o 15 3 1 354.08 408.64 50.31 o -16 4 1 784.52 798.48 74.78 o -14 4 1 2231.73 2188.27 111.06 o -12 4 1 247.08 224.12 30.73 o -10 4 1 693.80 708.25 36.74 o -8 4 1 8607.37 8264.42 115.61 o -6 4 1 15475.41 15617.41 202.84 o -4 4 1 8616.19 8065.36 115.22 o -2 4 1 8709.17 8465.10 107.45 o 0 4 1 20925.70 21497.99 232.52 o 2 4 1 647.93 661.12 21.16 o 4 4 1 849.64 952.23 24.32 o 6 4 1 20658.28 20775.29 237.71 o 8 4 1 5077.51 5198.49 79.63 o 10 4 1 7697.10 7709.68 122.95 o 12 4 1 769.19 752.13 52.26 o 14 4 1 553.15 544.24 53.05 o 16 4 1 121.31 157.39 51.70 o -17 5 1 4550.88 5134.86 181.25 o -15 5 1 20.42 48.70 35.70 o -13 5 1 94.01 167.98 38.86 o -11 5 1 7690.40 7717.64 135.91 o -9 5 1 1860.54 2090.83 64.11 o -7 5 1 7979.49 7666.18 132.60 o -5 5 1 436.88 531.63 22.17 o -3 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104.67 o -5 7 1 2273.24 2312.61 48.33 o -3 7 1 75.22 77.59 16.41 o -1 7 1 35814.63 35181.80 358.82 o 1 7 1 16871.79 16356.02 221.18 o 3 7 1 66409.31 65153.30 750.41 o 5 7 1 8929.99 8854.82 117.58 o 7 7 1 21439.95 20808.46 268.90 o 9 7 1 45.46 53.62 19.38 o 11 7 1 781.52 870.38 54.57 o 13 7 1 1454.82 1413.40 84.33 o 15 7 1 109.80 125.34 56.41 o -16 8 1 1767.39 1780.37 128.92 o -14 8 1 1507.77 1440.65 96.78 o -12 8 1 164.38 113.78 35.42 o -10 8 1 6.97 0.86 18.15 o -8 8 1 11875.51 11708.76 181.33 o -6 8 1 9316.53 9191.40 145.56 o -4 8 1 26940.94 25809.80 366.84 o -2 8 1 16592.78 16139.29 203.92 o 0 8 1 28264.55 27592.60 386.70 o 2 8 1 4677.84 4637.12 77.09 o 4 8 1 3321.69 3302.23 76.68 o 6 8 1 7088.34 7014.42 105.79 o 8 8 1 9019.02 9121.07 147.99 o 10 8 1 4774.73 4841.60 112.32 o 12 8 1 4691.39 4646.82 136.52 o 14 8 1 1551.56 1449.73 244.26 o -15 9 1 1432.08 1479.99 126.78 o -13 9 1 2077.07 2027.91 102.48 o -11 9 1 871.94 948.51 66.97 o -9 9 1 3124.93 3137.65 93.76 o -7 9 1 62.63 26.56 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1 5000.61 5053.21 99.25 o -3 11 1 7639.59 7553.53 128.81 o -1 11 1 1121.12 1247.36 39.43 o 1 11 1 39217.84 38724.43 465.66 o 3 11 1 14025.02 14138.87 215.50 o 5 11 1 35275.75 34782.77 430.11 o 7 11 1 4947.00 5057.90 109.26 o 9 11 1 6601.65 6495.80 140.71 o 11 11 1 1004.33 941.30 67.46 o 13 11 1 11.22 1.62 49.65 o -14 12 1 554.64 635.45 84.62 o -12 12 1 1638.22 1696.60 100.68 o -10 12 1 2912.71 3035.68 127.03 o -8 12 1 62.45 64.66 33.55 o -6 12 1 20284.77 20819.48 287.72 o -4 12 1 638.86 616.75 38.60 o -2 12 1 17791.04 18387.21 278.45 o 0 12 1 779.32 853.23 35.01 o 2 12 1 8735.43 8652.66 148.07 o 4 12 1 682.32 796.54 44.98 o 6 12 1 133.26 153.16 27.67 o 8 12 1 2975.30 3028.19 97.70 o 10 12 1 645.85 642.51 53.15 o 12 12 1 6458.69 6705.42 217.15 o -13 13 1 834.18 989.29 84.05 o -11 13 1 4.14 8.05 38.51 o -9 13 1 4708.12 4759.76 142.37 o -7 13 1 573.87 596.71 55.78 o -5 13 1 1230.35 1347.13 56.98 o -3 13 1 679.91 784.21 42.38 o -1 13 1 2153.82 2303.88 65.94 o 1 13 1 6841.97 6860.65 121.22 o 3 13 1 854.64 771.66 44.43 o 5 13 1 1817.84 1897.35 68.45 o 7 13 1 1796.06 1877.16 80.77 o 9 13 1 61.74 100.89 33.47 o 11 13 1 1723.49 1704.06 112.79 o -12 14 1 2214.01 2261.58 120.18 o -10 14 1 3943.54 3973.42 150.98 o -8 14 1 444.01 510.47 57.89 o -6 14 1 13831.97 13371.16 248.20 o -4 14 1 2840.71 2848.50 78.97 o -2 14 1 28974.57 28350.09 439.99 o 0 14 1 145.95 203.75 26.52 o 2 14 1 7471.58 7165.67 133.06 o 4 14 1 2379.54 2366.29 83.25 o 6 14 1 160.76 144.44 38.81 o 8 14 1 13092.48 12838.48 235.24 o 10 14 1 317.39 379.67 64.72 o 12 14 1 5211.43 5149.92 412.76 o -11 15 1 3061.91 3257.12 151.63 o -9 15 1 1120.03 1338.69 89.72 o -7 15 1 4020.17 4111.78 183.20 o -5 15 1 2.80 -23.29 23.29 o -3 15 1 111.40 84.90 26.08 o -1 15 1 4325.03 4148.79 112.82 o 1 15 1 5750.85 5798.34 123.32 o 3 15 1 8883.33 8425.91 153.96 o 5 15 1 3843.44 3995.09 107.56 o 7 15 1 3868.85 3688.09 114.87 o 9 15 1 2661.18 2548.68 192.32 o 11 15 1 1114.26 1068.15 94.57 o -10 16 1 370.84 434.70 69.61 o -8 16 1 5915.77 5998.51 171.01 o -6 16 1 814.73 905.68 73.83 o -4 16 1 7173.29 7681.62 165.19 o -2 16 1 1216.37 1189.44 75.47 o 0 16 1 5526.41 5660.63 151.03 o 2 16 1 1851.99 1936.71 75.98 o 4 16 1 3392.27 3433.78 102.48 o 6 16 1 580.07 771.31 55.22 o 8 16 1 4393.58 4866.39 174.98 o 10 16 1 1227.42 1343.57 106.59 o -9 17 1 3893.57 4088.25 164.53 o -7 17 1 1690.93 1727.39 127.13 o -5 17 1 175.88 155.18 50.94 o -3 17 1 178.62 240.11 41.26 o -1 17 1 157.98 148.73 39.21 o 1 17 1 1280.40 1152.48 73.86 o 3 17 1 1427.60 1453.03 71.22 o 5 17 1 1307.48 1182.88 62.88 o 7 17 1 75.55 63.81 43.20 o 9 17 1 0.52 1.68 45.42 o -8 18 1 1931.02 1972.39 135.14 o -6 18 1 234.17 266.74 61.42 o -4 18 1 10593.25 10471.54 316.95 o -2 18 1 7.36 58.68 38.80 o 0 18 1 3507.96 3445.99 144.69 o 2 18 1 1050.24 1008.73 65.21 o 4 18 1 4239.58 4168.66 152.70 o 6 18 1 2947.94 3025.62 143.13 o -7 19 1 51.23 55.03 52.77 o -5 19 1 1548.94 1432.42 126.68 o -3 19 1 1.80 -4.44 45.42 o -1 19 1 841.66 949.88 95.89 o 1 19 1 121.57 70.65 36.68 o 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