#------------------------------------------------------------------------------ #$Date: 2018-07-26 10:01:13 +0300 (Thu, 26 Jul 2018) $ #$Revision: 209276 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/25/2242577.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_2242577 _cell_angle_alpha 90.000 _cell_angle_beta 110.759 _cell_angle_gamma 90.000 _cell_length_a 11.8025 _cell_length_b 12.9133 _cell_length_c 6.8000 _exptl_crystal_F_000 1380.00 _reflns_d_resolution_high 0.5756 _cod_data_source_file wm5454Isup2.hkl _cod_data_source_block I _shelx_title ' EL16_D424_DRX10_LS3A_a.res in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 736.84 _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 23797.50 19815.50 320.37 o 4 0 0 336013.72 333174.22 4362.79 o 6 0 0 114622.07 115027.30 1396.21 o 8 0 0 90067.27 86583.08 1066.88 o 10 0 0 84584.12 86075.59 1068.59 o 12 0 0 5396.88 5282.02 127.58 o 14 0 0 40370.93 39094.10 686.40 o 16 0 0 2560.11 2653.08 125.52 o 18 0 0 18114.17 17266.81 412.21 o 1 1 0 61.11 54.85 7.46 o 3 1 0 31699.67 33401.13 300.41 o 5 1 0 47411.90 49176.65 392.17 o 7 1 0 20234.88 21277.45 201.48 o 9 1 0 3343.33 3509.67 56.95 o 11 1 0 2172.91 2310.10 53.55 o 13 1 0 5901.73 5815.00 99.35 o 15 1 0 34.11 78.97 34.75 o 17 1 0 2.14 -5.14 27.45 o 19 1 0 904.23 969.26 85.85 o 0 2 0 1640.33 1164.43 23.51 o 2 2 0 31232.92 30763.94 262.58 o 4 2 0 1544.35 1090.09 17.11 o 6 2 0 8411.45 8337.93 82.66 o 8 2 0 12996.83 12869.01 124.76 o 10 2 0 74.65 78.02 14.07 o 12 2 0 7743.56 7827.27 113.66 o 14 2 0 14.94 20.05 21.36 o 16 2 0 1064.61 1110.16 68.32 o 18 2 0 217.08 158.84 42.18 o 1 3 0 504.89 377.34 11.48 o 3 3 0 45527.98 45563.77 400.91 o 5 3 0 35562.53 38630.09 293.73 o 7 3 0 75235.27 76090.92 604.12 o 9 3 0 1866.79 2220.12 43.78 o 11 3 0 16467.88 16245.95 181.44 o 13 3 0 1415.94 1316.83 52.15 o 15 3 0 1106.60 1057.22 56.55 o 17 3 0 9122.33 9152.55 175.42 o 19 3 0 71.03 -11.94 136.74 o 0 4 0 17952.73 15553.15 326.93 o 2 4 0 426517.66 465523.00 4588.53 o 4 4 0 73247.12 72105.71 536.27 o 6 4 0 162157.00 160460.95 1224.50 o 8 4 0 35535.91 35169.38 307.73 o 10 4 0 14650.15 13955.11 158.73 o 12 4 0 47837.39 47045.80 488.99 o 14 4 0 4743.21 4816.84 96.05 o 16 4 0 11598.52 11895.59 196.31 o 18 4 0 1552.04 1738.12 99.87 o 1 5 0 26.23 89.05 8.48 o 3 5 0 42782.54 44038.22 339.68 o 5 5 0 11628.13 11114.81 103.00 o 7 5 0 290.82 388.64 13.41 o 9 5 0 8042.06 7900.03 101.43 o 11 5 0 25.69 38.76 16.20 o 13 5 0 8679.96 8601.63 136.16 o 15 5 0 447.65 478.13 43.15 o 17 5 0 2753.77 2875.66 109.33 o 0 6 0 107475.30 111719.22 2249.93 o 2 6 0 14.50 151.62 10.91 o 4 6 0 25300.47 25072.07 211.09 o 6 6 0 34717.77 33691.40 286.74 o 8 6 0 49.18 109.53 15.00 o 10 6 0 20595.07 20622.97 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23655.79 405.42 o 2 10 0 22932.00 23710.86 222.58 o 4 10 0 12324.27 12117.95 121.23 o 6 10 0 6703.93 6638.78 80.86 o 8 10 0 26254.66 26523.25 260.75 o 10 10 0 98.23 141.37 20.90 o 12 10 0 11804.63 11717.06 181.44 o 14 10 0 242.94 233.60 39.64 o 16 10 0 1731.00 1890.12 88.76 o 1 11 0 312.53 278.46 16.93 o 3 11 0 1742.55 1626.99 39.54 o 5 11 0 1135.93 1144.60 33.84 o 7 11 0 249.96 314.00 21.21 o 9 11 0 523.61 563.87 31.36 o 11 11 0 665.54 657.98 42.37 o 13 11 0 1961.63 2027.85 81.44 o 15 11 0 251.38 314.85 47.35 o 0 12 0 18967.02 19344.27 293.72 o 2 12 0 1454.33 1447.14 40.54 o 4 12 0 6287.23 6537.58 87.69 o 6 12 0 15685.83 15273.87 160.98 o 8 12 0 71.55 62.36 17.20 o 10 12 0 8230.84 8384.35 127.98 o 12 12 0 21.12 165.11 35.16 o 14 12 0 4686.79 4638.68 157.71 o 16 12 0 2.25 36.73 51.39 o 1 13 0 1006.92 1084.21 51.55 o 3 13 0 11537.45 11573.53 133.20 o 5 13 0 1934.94 1734.81 48.83 o 7 13 0 2668.86 2661.46 63.56 o 9 13 0 2718.71 2684.82 76.55 o 11 13 0 6.22 -7.03 26.62 o 13 13 0 8725.83 8282.41 199.10 o 15 13 0 1729.00 1603.13 99.53 o 0 14 0 976.65 1036.40 51.59 o 2 14 0 23461.13 23368.48 238.24 o 4 14 0 3082.73 3146.58 76.48 o 6 14 0 13659.28 13384.82 186.22 o 8 14 0 843.34 821.49 56.49 o 10 14 0 4045.22 4108.25 98.27 o 12 14 0 2099.99 2321.28 105.74 o 14 14 0 652.57 715.15 71.91 o 1 15 0 2530.51 2525.05 63.62 o 3 15 0 191.47 192.36 21.94 o 5 15 0 7779.19 7658.12 117.71 o 7 15 0 1937.02 2057.56 70.10 o 9 15 0 3283.55 3225.30 106.54 o 11 15 0 205.03 192.04 69.11 o 13 15 0 64.96 59.72 46.57 o 0 16 0 686.59 710.79 55.40 o 2 16 0 4897.83 5019.25 93.18 o 4 16 0 725.05 764.91 40.56 o 6 16 0 960.62 1065.37 48.40 o 8 16 0 5872.03 6054.75 129.01 o 10 16 0 108.55 125.31 35.03 o 12 16 0 5403.93 5603.09 195.40 o 1 17 0 1360.54 1435.91 69.14 o 3 17 0 3517.30 3435.75 87.05 o 5 17 0 74.59 103.99 24.83 o 7 17 0 2468.34 2426.32 79.40 o 9 17 0 188.51 147.95 35.60 o 11 17 0 3030.44 3040.25 143.94 o 0 18 0 23469.89 23840.07 467.59 o 2 18 0 863.70 884.29 74.15 o 4 18 0 7786.99 8063.22 148.66 o 6 18 0 246.47 256.93 35.79 o 8 18 0 1418.72 1408.82 72.10 o 10 18 0 1005.93 972.26 74.92 o 1 19 0 172.68 181.53 38.25 o 3 19 0 4763.66 4502.38 128.59 o 5 19 0 1083.52 1111.72 79.31 o 7 19 0 6244.65 6067.93 158.22 o 9 19 0 565.96 599.39 64.80 o 0 20 0 2061.95 2108.49 133.75 o 2 20 0 880.91 966.30 75.13 o 4 20 0 1948.20 2012.06 93.24 o 6 20 0 1745.89 1794.72 96.72 o 8 20 0 646.61 574.74 81.55 o 1 21 0 2210.67 2204.12 101.52 o 3 21 0 193.01 121.71 41.03 o 5 21 0 5441.68 5611.42 195.12 o 0 22 0 2145.80 2127.89 201.11 o 2 22 0 7110.75 7710.05 404.42 o -19 1 1 4635.86 4569.85 176.87 o -17 1 1 1929.96 1884.23 119.06 o -15 1 1 1201.19 1136.84 54.25 o -13 1 1 673.35 714.59 38.40 o -11 1 1 2244.49 2454.36 56.33 o -9 1 1 3373.71 3587.16 56.43 o -7 1 1 4403.61 4720.26 56.31 o -5 1 1 371.54 301.97 11.45 o -3 1 1 888.94 1031.82 15.91 o -1 1 1 7.76 74.50 5.49 o 1 1 1 6898.79 7301.94 59.73 o 3 1 1 2347.96 2925.85 32.53 o 5 1 1 11243.32 12312.48 113.66 o 7 1 1 6837.26 6652.91 68.07 o 9 1 1 3488.59 3563.89 60.70 o 11 1 1 12087.38 12326.79 144.21 o 13 1 1 4414.26 4472.85 87.70 o 15 1 1 4124.75 4056.40 99.51 o 17 1 1 1612.41 1555.51 83.33 o -18 2 1 1837.60 2288.46 105.80 o -16 2 1 4692.74 4778.03 111.56 o -14 2 1 9698.72 9720.98 150.21 o -12 2 1 8391.43 8440.41 128.98 o -10 2 1 4959.57 5077.82 76.51 o -8 2 1 1894.74 1789.79 38.54 o -6 2 1 581.19 466.19 14.29 o -4 2 1 867.00 860.29 24.09 o -2 2 1 959.37 1305.62 17.83 o 0 2 1 702.21 938.06 11.82 o 2 2 1 3601.52 3646.36 39.53 o 4 2 1 9462.72 9763.74 87.54 o 6 2 1 13176.67 13505.36 120.94 o 8 2 1 8432.02 8715.47 94.50 o 10 2 1 3119.37 3195.00 58.11 o 12 2 1 154.13 172.86 22.77 o 14 2 1 2826.57 2539.41 79.13 o 16 2 1 3526.28 3402.09 102.49 o 18 2 1 3999.84 3995.36 177.80 o -19 3 1 283.50 186.98 51.39 o -17 3 1 4263.07 4369.01 140.13 o -15 3 1 136.88 88.87 27.38 o -13 3 1 5073.51 4972.13 93.79 o -11 3 1 138.41 78.62 16.40 o -9 3 1 1298.83 1281.87 38.66 o -7 3 1 3877.46 3718.16 45.08 o -5 3 1 14.41 52.98 12.55 o -3 3 1 10468.16 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697.16 40.04 o -11 5 1 5733.65 5709.54 91.53 o -9 5 1 5200.46 5634.96 77.50 o -7 5 1 6782.92 6962.30 72.04 o -5 5 1 3264.67 3586.30 42.34 o -3 5 1 118.46 82.34 6.82 o -1 5 1 5843.06 6019.07 59.55 o 1 5 1 918.19 1215.07 20.20 o 3 5 1 24402.15 25289.64 207.26 o 5 5 1 1870.85 2238.16 32.86 o 7 5 1 3768.19 3849.73 50.21 o 9 5 1 9359.79 9278.72 108.27 o 11 5 1 2582.26 2595.58 63.85 o 13 5 1 7607.69 7437.27 127.52 o 15 5 1 2189.17 2078.41 79.39 o 17 5 1 2235.54 2298.39 102.78 o -18 6 1 41.72 25.44 39.25 o -16 6 1 1152.06 1133.70 66.55 o -14 6 1 2169.87 2153.42 72.76 o -12 6 1 4468.26 4629.25 90.27 o -10 6 1 8404.75 8210.86 109.72 o -8 6 1 1831.11 1869.73 36.46 o -6 6 1 7639.36 7289.31 77.74 o -4 6 1 577.37 478.57 14.73 o -2 6 1 5359.71 5090.09 54.57 o 0 6 1 1.44 19.88 8.80 o 2 6 1 2834.23 2837.28 39.78 o 4 6 1 196.53 218.76 12.97 o 6 6 1 22.06 37.54 9.85 o 8 6 1 86.58 112.10 14.96 o 10 6 1 199.51 188.99 21.02 o 12 6 1 658.11 698.32 38.61 o 14 6 1 849.40 953.88 53.79 o 16 6 1 2467.38 2416.60 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1 19478.00 19675.03 196.11 o 10 8 1 1875.35 1942.01 54.03 o 12 8 1 8837.36 8644.77 147.49 o 14 8 1 95.72 121.74 31.44 o 16 8 1 304.72 266.44 48.49 o -17 9 1 97.09 45.13 42.29 o -15 9 1 585.03 643.20 53.40 o -13 9 1 856.22 801.85 49.63 o -11 9 1 0.69 8.59 18.49 o -9 9 1 2117.27 2204.42 50.00 o -7 9 1 1107.44 1162.17 33.73 o -5 9 1 11185.96 10757.00 118.92 o -3 9 1 936.46 927.21 25.90 o -1 9 1 19.22 39.31 11.85 o 1 9 1 6955.18 6914.98 82.78 o 3 9 1 1157.07 1068.30 27.57 o 5 9 1 7935.95 7959.12 87.81 o 7 9 1 804.86 766.79 27.93 o 9 9 1 1139.21 1230.61 42.89 o 11 9 1 2578.56 2614.74 71.45 o 13 9 1 425.89 455.25 41.71 o 15 9 1 2128.77 2168.11 93.74 o -16 10 1 122.24 150.66 42.83 o -14 10 1 1419.30 1490.56 75.87 o -12 10 1 1878.44 1961.25 75.73 o -10 10 1 392.81 383.28 29.70 o -8 10 1 14912.65 14532.50 152.21 o -6 10 1 991.26 1035.61 31.79 o -4 10 1 30332.87 30889.46 295.49 o -2 10 1 399.33 480.77 22.11 o 0 10 1 17190.80 17218.52 171.48 o 2 10 1 80.17 89.72 11.83 o 4 10 1 3759.91 3709.67 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6632.82 6728.22 108.24 o 6 14 1 267.44 271.52 26.34 o 8 14 1 20705.32 20947.84 266.23 o 10 14 1 62.22 98.88 29.78 o 12 14 1 8387.38 8285.27 220.50 o 14 14 1 367.61 456.50 87.31 o -13 15 1 19.70 46.83 45.87 o -11 15 1 8169.74 8037.89 203.29 o -9 15 1 75.51 37.36 25.82 o -7 15 1 11481.41 11420.94 149.26 o -5 15 1 813.86 703.61 34.82 o -3 15 1 1631.95 1564.36 52.56 o -1 15 1 10869.64 10597.23 144.90 o 1 15 1 3985.24 4260.85 87.16 o 3 15 1 14896.25 14746.53 178.90 o 5 15 1 3336.99 3536.99 83.73 o 7 15 1 5610.46 5466.53 106.13 o 9 15 1 1594.92 1822.73 79.35 o 11 15 1 1203.39 1251.38 82.98 o 13 15 1 146.02 83.82 68.39 o -12 16 1 6074.82 6450.41 188.05 o -10 16 1 711.16 852.81 58.39 o -8 16 1 7241.36 7437.49 122.93 o -6 16 1 516.27 631.78 37.03 o -4 16 1 8132.72 8482.66 123.41 o -2 16 1 496.93 580.80 36.11 o 0 16 1 5420.52 5611.02 102.33 o 2 16 1 656.42 663.80 41.31 o 4 16 1 1317.42 1368.75 54.54 o 6 16 1 121.53 147.47 29.21 o 8 16 1 1701.01 1998.45 82.20 o 10 16 1 415.92 505.55 63.31 o 12 16 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