#------------------------------------------------------------------------------ #$Date: 2016-04-06 19:41:49 +0300 (Wed, 06 Apr 2016) $ #$Revision: 181913 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/12/2241227.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2241227 _cell_angle_alpha 90.000 _cell_angle_beta 117.489 _cell_angle_gamma 90.000 _cell_length_a 26.8843 _cell_length_b 5.0367 _cell_length_c 20.9264 _exptl_crystal_F_000 1135.85 _reflns_d_resolution_high 0.8297 _cod_data_source_file tk5391Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' shelx in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 326.73 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries 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 1208.40 1324.72 34.25 o 6 0 0 438.80 429.64 21.79 o 8 0 0 6464.10 6335.60 136.99 o 10 0 0 348.35 404.73 28.02 o 12 0 0 51018.60 59940.71 1028.95 o 14 0 0 43.65 56.04 23.35 o 16 0 0 3571.27 3679.94 110.52 o 18 0 0 42.23 57.60 29.58 o 20 0 0 1176.11 1366.75 71.61 o 22 0 0 269.20 258.41 56.04 o 24 0 0 48.89 -9.34 60.71 o 26 0 0 2.85 -42.03 60.71 o 28 0 0 222.47 236.61 84.06 o 1 1 0 4537.58 3916.30 50.96 o 3 1 0 1441.32 1271.81 52.93 o 5 1 0 11132.72 10587.48 145.84 o 7 1 0 682.86 738.64 22.01 o 9 1 0 42.55 18.68 9.91 o 11 1 0 2000.27 1942.35 48.26 o 13 1 0 6.27 21.55 14.18 o 15 1 0 128.69 144.00 20.91 o 17 1 0 350.29 385.00 29.03 o 19 1 0 476.36 484.81 35.76 o 21 1 0 0.41 -13.51 61.49 o 23 1 0 45.25 -0.86 38.97 o 25 1 0 0.38 -30.96 40.68 o 27 1 0 7.67 22.49 53.67 o 0 2 0 809.09 753.79 27.24 o 2 2 0 5270.50 4846.24 284.87 o 4 2 0 341.64 358.94 12.62 o 6 2 0 2311.50 2382.38 44.77 o 8 2 0 4109.92 4146.81 183.69 o 10 2 0 231.49 207.04 15.93 o 12 2 0 424.75 412.70 20.34 o 14 2 0 278.72 238.12 22.42 o 16 2 0 67.28 58.28 17.51 o 18 2 0 828.40 923.12 38.97 o 20 2 0 219.62 205.71 26.82 o 22 2 0 7.08 -18.68 25.85 o 24 2 0 1.44 -6.82 80.95 o 26 2 0 37.58 104.62 70.84 o 1 3 0 1451.09 1425.85 28.03 o 3 3 0 862.42 906.83 23.57 o 5 3 0 15.41 16.23 18.68 o 7 3 0 2342.42 2580.96 53.81 o 9 3 0 0.11 -12.62 12.62 o 11 3 0 126.65 135.64 21.01 o 13 3 0 450.30 470.91 23.49 o 15 3 0 403.35 409.79 24.14 o 17 3 0 32.50 33.90 19.45 o 19 3 0 141.61 129.67 22.15 o 21 3 0 8.50 28.02 32.04 o 23 3 0 7.17 -8.73 39.93 o 0 4 0 8.59 6.69 20.24 o 2 4 0 291.68 331.07 20.72 o 4 4 0 125.07 130.04 17.03 o 6 4 0 107.23 123.26 14.37 o 8 4 0 259.86 254.77 20.45 o 10 4 0 3.57 -3.44 15.93 o 12 4 0 7.05 7.38 17.03 o 14 4 0 133.57 107.15 21.44 o 16 4 0 1.37 6.10 26.14 o 18 4 0 3.50 14.49 28.56 o 20 4 0 51.70 43.42 48.95 o 1 5 0 138.14 87.67 33.23 o 3 5 0 142.73 144.22 20.24 o 5 5 0 109.08 121.06 23.35 o 7 5 0 25.77 2.00 22.42 o 9 5 0 2.90 -6.92 34.04 o 11 5 0 16.65 7.80 16.96 o 13 5 0 18.22 48.06 50.59 o 15 5 0 0.43 -48.26 48.26 o 0 6 0 91.57 221.05 161.89 o 2 6 0 0.00 -73.74 87.17 o 4 6 0 33.04 -27.93 89.76 o -27 1 1 30.26 50.97 51.39 o -25 1 1 153.29 111.80 36.99 o -23 1 1 525.07 558.61 46.69 o -21 1 1 365.15 352.45 34.07 o -19 1 1 255.02 254.76 30.25 o -17 1 1 480.54 496.70 29.72 o -15 1 1 1553.73 1645.36 43.47 o -13 1 1 2656.93 2506.72 61.02 o -11 1 1 2123.51 2260.85 43.99 o -9 1 1 2299.54 2201.60 45.67 o -7 1 1 5366.08 4864.28 78.56 o -5 1 1 1484.82 1439.90 27.45 o -3 1 1 83.10 70.67 4.86 o -1 1 1 90.54 91.63 7.09 o 1 1 1 6808.25 6195.55 75.93 o 3 1 1 23207.98 22079.62 991.59 o 5 1 1 3.38 3.24 6.33 o 7 1 1 36.98 47.41 14.01 o 9 1 1 36.29 45.76 9.72 o 11 1 1 32.90 41.78 13.46 o 13 1 1 17.77 13.29 15.29 o 15 1 1 816.88 915.45 38.97 o 17 1 1 823.12 816.90 39.06 o 19 1 1 0.67 -10.34 27.25 o 21 1 1 120.77 99.30 31.41 o 23 1 1 0.03 -14.81 36.27 o 25 1 1 126.02 26.46 47.87 o 27 1 1 13.31 22.36 56.04 o -26 2 1 32.30 54.96 44.08 o -24 2 1 75.17 34.35 33.56 o -22 2 1 5.04 -10.78 29.54 o -20 2 1 460.89 452.31 52.15 o -18 2 1 1926.19 2159.13 78.13 o -16 2 1 1108.17 1199.75 40.07 o -14 2 1 343.51 364.92 24.22 o -12 2 1 1693.35 1773.81 46.23 o -10 2 1 22.28 18.90 11.67 o -8 2 1 204.70 218.33 12.62 o -6 2 1 2068.68 2052.87 37.68 o -4 2 1 2748.12 2706.69 44.49 o -2 2 1 1217.65 290.91 495.02 o 0 2 1 201.93 194.60 9.41 o 2 2 1 1066.94 1016.63 30.35 o 4 2 1 14819.97 14690.72 478.67 o 6 2 1 261.34 278.23 13.73 o 8 2 1 120.79 125.04 14.79 o 10 2 1 30.08 12.90 11.21 o 12 2 1 26.84 17.35 14.94 o 14 2 1 934.17 946.24 32.80 o 16 2 1 2786.16 2937.61 69.80 o 18 2 1 99.22 118.52 19.45 o 20 2 1 1.54 5.56 22.57 o 22 2 1 61.30 64.13 31.40 o 24 2 1 42.73 -9.59 41.25 o 26 2 1 0.54 16.64 44.87 o -25 3 1 2.71 -31.84 47.10 o -23 3 1 36.26 9.83 62.27 o -21 3 1 227.80 186.60 32.69 o -19 3 1 43.30 31.42 23.49 o -17 3 1 586.45 606.72 34.25 o -15 3 1 100.60 68.84 19.45 o -13 3 1 0.10 -6.53 17.03 o -11 3 1 11.37 11.76 14.83 o -9 3 1 214.38 202.20 15.29 o -7 3 1 211.56 195.10 15.26 o -5 3 1 3540.82 3801.30 59.79 o -3 3 1 414.76 433.63 37.36 o -1 3 1 256.02 241.30 16.82 o 1 3 1 683.67 731.91 21.21 o 3 3 1 730.33 797.21 25.68 o 5 3 1 264.73 303.58 15.41 o 7 3 1 940.35 1045.23 29.66 o 9 3 1 201.07 210.68 16.82 o 11 3 1 45.65 49.38 15.71 o 13 3 1 697.75 675.99 54.48 o 15 3 1 18.30 3.29 11.48 o 17 3 1 36.58 -6.66 23.65 o 19 3 1 436.98 392.15 35.53 o 21 3 1 19.15 15.02 37.15 o 23 3 1 1.28 13.76 49.22 o -22 4 1 43.23 13.97 61.49 o -20 4 1 145.50 95.07 35.82 o -18 4 1 56.28 20.82 35.02 o -16 4 1 35.18 27.37 22.07 o -14 4 1 10.72 -19.05 19.05 o -12 4 1 106.02 129.23 30.35 o -10 4 1 18.05 17.55 15.26 o -8 4 1 501.49 580.96 21.88 o -6 4 1 20.27 5.57 18.14 o -4 4 1 160.83 191.75 20.94 o -2 4 1 73.27 59.88 16.08 o 0 4 1 242.94 252.73 16.22 o 2 4 1 2.07 1.71 8.58 o 4 4 1 52.94 42.41 22.57 o 6 4 1 62.75 52.21 14.18 o 8 4 1 388.73 353.02 23.92 o 10 4 1 11.85 20.24 19.46 o 12 4 1 16.58 -17.51 17.51 o 14 4 1 82.97 73.10 25.24 o 16 4 1 83.13 69.40 29.03 o 18 4 1 4.87 -19.40 31.40 o 20 4 1 8.16 34.38 58.97 o -15 5 1 5.45 29.58 57.60 o -13 5 1 0.81 -35.91 35.91 o -11 5 1 83.43 67.90 37.01 o -9 5 1 35.08 -28.03 28.03 o -7 5 1 15.23 20.24 24.03 o -5 5 1 131.35 131.85 23.35 o -3 5 1 113.72 102.84 35.80 o -1 5 1 52.34 72.44 37.15 o 1 5 1 6.70 -4.32 28.75 o 3 5 1 22.72 26.32 41.16 o 5 5 1 144.23 172.97 33.47 o 7 5 1 156.07 159.85 32.91 o 9 5 1 70.53 77.32 25.68 o 11 5 1 1.97 -27.16 27.16 o 13 5 1 19.52 14.01 40.47 o 15 5 1 3.19 48.26 63.82 o -4 6 1 41.12 38.15 82.63 o -2 6 1 7.50 42.24 76.49 o 0 6 1 7.44 10.90 118.31 o 2 6 1 78.35 67.46 73.67 o -28 0 2 17.99 49.81 96.51 o -26 0 2 223.50 205.48 62.27 o -24 0 2 331.06 193.03 52.93 o -22 0 2 95.30 112.08 35.80 o -20 0 2 74.50 26.46 29.58 o -18 0 2 255.53 249.07 38.92 o -16 0 2 2450.17 2738.16 91.84 o -14 0 2 176.97 146.33 23.35 o -12 0 2 3096.11 3254.97 94.96 o -10 0 2 2435.90 2180.88 63.82 o -8 0 2 46.81 31.13 15.57 o -6 0 2 2669.47 2512.45 66.94 o -4 0 2 28522.89 28938.29 585.30 o 2 0 2 1887.98 1639.16 48.26 o 4 0 2 504.80 456.10 29.58 o 6 0 2 21478.95 20882.58 415.63 o 8 0 2 57.97 37.36 17.12 o 10 0 2 7128.24 7577.82 189.91 o 12 0 2 4428.83 4817.86 126.09 o 14 0 2 4.81 -23.35 23.35 o 16 0 2 681.28 641.34 56.04 o 18 0 2 1704.08 1878.89 90.29 o 20 0 2 743.14 712.95 65.38 o 22 0 2 20.54 20.24 49.81 o 24 0 2 57.80 20.24 70.05 o 26 0 2 33.40 90.29 73.16 o -29 1 2 0.00 -53.40 53.40 o -27 1 2 0.38 -42.97 42.97 o -25 1 2 269.28 270.01 45.19 o -23 1 2 376.28 267.24 33.02 o -21 1 2 503.91 521.87 32.97 o -19 1 2 28.91 30.43 18.14 o -17 1 2 14.90 32.69 18.71 o -15 1 2 1425.16 1511.56 42.93 o -13 1 2 7.12 -6.48 13.73 o -11 1 2 458.50 516.89 28.02 o -9 1 2 1431.52 1331.41 31.36 o -7 1 2 65.61 44.09 8.81 o -5 1 2 1744.22 1496.28 34.25 o -3 1 2 1852.09 1620.30 31.24 o -1 1 2 43259.91 40974.51 2442.40 o 1 1 2 663.24 569.82 12.62 o 3 1 2 13721.84 12158.80 150.93 o 5 1 2 1315.34 1235.54 45.14 o 7 1 2 26.92 25.40 9.41 o 9 1 2 70.73 74.54 14.01 o 11 1 2 6470.64 6913.36 234.28 o 13 1 2 14.63 -9.76 16.40 o 15 1 2 85.31 20.54 44.36 o 17 1 2 3.72 -10.93 22.54 o 19 1 2 75.87 33.00 36.58 o 21 1 2 550.74 504.72 100.40 o 23 1 2 56.51 53.36 43.48 o 25 1 2 82.97 14.01 44.03 o 27 1 2 31.36 82.76 59.16 o -28 2 2 0.72 -30.66 53.63 o -26 2 2 1.10 -53.41 66.94 o -24 2 2 51.87 45.22 34.56 o -22 2 2 348.05 308.19 33.91 o -20 2 2 867.91 924.73 44.08 o -18 2 2 59.92 40.75 21.44 o -16 2 2 474.28 397.71 31.02 o -14 2 2 44.79 37.19 14.83 o -12 2 2 251.26 280.35 21.79 o -10 2 2 968.55 986.72 26.46 o -8 2 2 616.77 605.48 19.45 o -6 2 2 2108.33 1944.95 37.68 o -4 2 2 1637.48 1474.13 28.56 o -2 2 2 6195.43 5595.62 100.40 o 0 2 2 42.09 34.77 6.23 o 2 2 2 7249.59 7050.84 318.34 o 4 2 2 4419.69 4557.63 120.64 o 6 2 2 2049.22 2080.76 38.79 o 8 2 2 7.10 7.23 8.20 o 10 2 2 1667.31 1632.14 37.39 o 12 2 2 439.96 462.89 25.24 o 14 2 2 2373.05 2486.75 62.46 o 16 2 2 2176.09 2213.78 60.06 o 18 2 2 772.99 888.11 40.02 o 20 2 2 68.83 51.58 26.16 o 22 2 2 236.16 266.19 38.81 o 24 2 2 2.82 -12.56 35.42 o -25 3 2 85.10 1.72 45.92 o -23 3 2 8.37 -30.17 32.51 o -21 3 2 106.45 73.23 26.35 o -19 3 2 393.39 470.87 36.57 o -17 3 2 512.21 435.50 26.95 o -15 3 2 32.72 23.08 21.79 o -13 3 2 211.32 224.10 20.34 o -11 3 2 38.05 45.92 14.31 o -9 3 2 116.65 109.20 17.90 o -7 3 2 24.91 33.92 10.07 o -5 3 2 933.30 982.04 34.07 o -3 3 2 27.24 15.18 16.34 o -1 3 2 960.77 982.04 55.26 o 1 3 2 81.15 83.91 10.12 o 3 3 2 124.51 128.34 12.62 o 5 3 2 36.81 46.70 11.21 o 7 3 2 760.70 886.95 30.35 o 9 3 2 51.08 39.28 11.78 o 11 3 2 305.19 305.46 24.14 o 13 3 2 1014.04 998.23 38.97 o 15 3 2 16.69 20.24 20.91 o 17 3 2 130.73 161.89 26.42 o 19 3 2 139.01 95.30 32.12 o 21 3 2 1.16 -43.17 43.59 o 23 3 2 14.02 -17.16 48.95 o -22 4 2 6.87 -0.21 44.49 o -20 4 2 31.78 41.55 30.35 o -18 4 2 9.16 -1.68 28.56 o -16 4 2 157.04 111.74 23.12 o -14 4 2 242.93 249.92 24.31 o -12 4 2 9.28 9.34 18.62 o -10 4 2 54.78 89.43 17.12 o -8 4 2 83.66 77.30 43.59 o -6 4 2 5.21 -19.46 19.46 o -4 4 2 293.98 296.93 21.88 o -2 4 2 0.06 5.53 15.71 o 0 4 2 206.38 206.39 17.85 o 2 4 2 25.96 18.11 15.57 o 4 4 2 56.32 47.58 24.13 o 6 4 2 268.59 253.23 19.72 o 8 4 2 45.09 51.18 17.90 o 10 4 2 39.84 22.91 13.46 o 12 4 2 3.19 -19.46 19.46 o 14 4 2 4.80 -4.78 23.19 o 16 4 2 0.03 -2.75 28.05 o 18 4 2 265.70 182.69 67.71 o 20 4 2 328.56 230.10 70.05 o -17 5 2 46.17 76.28 48.26 o -15 5 2 18.80 -20.24 42.03 o -13 5 2 46.56 16.30 37.19 o -11 5 2 13.41 -12.57 46.70 o -9 5 2 9.26 6.85 34.25 o -7 5 2 130.05 66.22 39.69 o -5 5 2 76.79 43.32 76.28 o -3 5 2 78.10 76.02 18.82 o -1 5 2 615.07 642.95 26.59 o 1 5 2 276.56 279.99 26.15 o 3 5 2 7.31 -6.69 15.77 o 5 5 2 192.97 238.57 16.84 o 7 5 2 28.56 -24.53 24.53 o 9 5 2 40.85 42.44 24.94 o 11 5 2 94.57 74.69 38.07 o 13 5 2 26.71 56.04 45.14 o -4 6 2 2.67 18.68 81.72 o -2 6 2 6.56 42.03 80.95 o 0 6 2 70.80 10.90 101.18 o 2 6 2 101.58 30.78 73.16 o -29 1 3 28.10 19.51 45.59 o -27 1 3 61.07 87.88 36.99 o -25 1 3 66.76 -17.71 36.04 o -23 1 3 348.50 322.45 96.51 o -21 1 3 269.82 240.11 30.35 o -19 1 3 2895.49 3084.13 74.29 o -17 1 3 100.70 80.70 33.47 o -15 1 3 996.67 997.08 34.07 o -13 1 3 3929.48 4228.10 76.96 o -11 1 3 6911.08 6867.08 107.27 o -9 1 3 538.36 471.11 18.71 o -7 1 3 22321.76 22556.76 288.94 o -5 1 3 2250.10 1949.19 39.06 o -3 1 3 11387.58 11265.50 360.37 o -1 1 3 12763.17 10998.90 396.17 o 1 1 3 8287.88 7665.35 170.45 o 3 1 3 7972.18 7384.80 97.50 o 5 1 3 7790.97 7622.12 116.57 o 7 1 3 40.20 30.63 14.01 o 9 1 3 3283.84 3412.03 70.83 o 11 1 3 732.42 705.61 36.58 o 13 1 3 863.75 979.78 39.06 o 15 1 3 3712.02 3908.25 91.79 o 17 1 3 241.88 201.94 38.14 o 19 1 3 278.64 244.76 40.75 o 21 1 3 295.56 288.35 45.72 o 23 1 3 121.12 135.07 111.30 o 25 1 3 13.66 -34.47 44.83 o -28 2 3 57.23 80.33 64.05 o -26 2 3 1.09 12.29 41.65 o -24 2 3 63.73 21.84 36.12 o -22 2 3 48.61 -7.54 24.14 o -20 2 3 379.81 331.54 33.24 o -18 2 3 0.15 -13.40 18.14 o -16 2 3 1325.68 1357.12 45.43 o -14 2 3 74.52 49.81 17.03 o -12 2 3 4598.01 4480.69 95.73 o -10 2 3 358.18 420.67 19.72 o -8 2 3 3107.64 3279.74 57.88 o -6 2 3 604.78 471.27 23.35 o -4 2 3 684.15 672.48 22.80 o -2 2 3 618.34 564.54 19.56 o 0 2 3 10651.87 10801.19 130.54 o 2 2 3 1333.71 1214.65 24.75 o 4 2 3 850.56 791.21 26.46 o 6 2 3 2856.40 2848.51 51.37 o 8 2 3 79.07 87.14 14.83 o 10 2 3 494.50 526.32 25.24 o 12 2 3 142.06 109.81 19.05 o 14 2 3 793.33 893.87 37.68 o 16 2 3 248.42 248.12 30.29 o 18 2 3 252.15 226.31 33.28 o 20 2 3 10.95 -1.83 20.72 o 22 2 3 238.64 228.33 37.04 o 24 2 3 64.79 -22.08 51.37 o -25 3 3 2.53 -7.40 49.81 o -23 3 3 100.32 76.19 30.14 o -21 3 3 584.52 517.00 46.70 o -19 3 3 284.69 262.06 26.82 o -17 3 3 1911.62 2031.08 63.82 o -15 3 3 1600.25 1606.69 80.17 o -13 3 3 0.19 8.59 14.83 o -11 3 3 681.14 704.08 28.80 o -9 3 3 1127.92 1276.94 31.79 o -7 3 3 276.27 309.06 12.88 o -5 3 3 1164.93 1146.93 42.81 o -3 3 3 1524.26 1597.72 41.44 o -1 3 3 11.61 20.00 14.18 o 1 3 3 593.58 579.50 45.14 o 3 3 3 940.71 978.57 25.03 o 5 3 3 577.24 575.65 20.83 o 7 3 3 465.83 472.58 18.13 o 9 3 3 115.93 111.60 18.62 o 11 3 3 111.63 131.08 39.69 o 13 3 3 388.72 396.23 32.12 o 15 3 3 259.12 214.44 26.93 o 17 3 3 0.64 -11.34 31.91 o 19 3 3 30.27 11.24 29.17 o 21 3 3 70.29 29.44 46.86 o -22 4 3 7.98 -25.71 39.14 o -20 4 3 16.51 4.45 31.13 o -18 4 3 90.63 81.98 61.49 o -16 4 3 0.47 19.46 31.91 o -14 4 3 340.67 347.07 25.68 o -12 4 3 5.12 20.79 17.85 o -10 4 3 119.31 78.25 25.43 o -8 4 3 16.73 -7.14 20.94 o -6 4 3 644.95 723.97 62.27 o -4 4 3 187.08 187.88 20.57 o -2 4 3 310.08 323.35 23.49 o 0 4 3 2.04 -14.83 14.83 o 2 4 3 63.78 63.86 11.67 o 4 4 3 157.83 186.71 17.94 o 6 4 3 7.87 3.63 14.59 o 8 4 3 190.45 212.83 28.02 o 10 4 3 157.40 128.43 22.01 o 12 4 3 15.14 -6.58 22.57 o 14 4 3 42.83 -5.46 26.82 o 16 4 3 64.16 46.16 29.07 o 18 4 3 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