#------------------------------------------------------------------------------ #$Date: 2020-05-23 08:14:15 +0300 (Sat, 23 May 2020) $ #$Revision: 252316 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/34/2243402.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_2243402 _cell_angle_alpha 90.000 _cell_angle_beta 92.311 _cell_angle_gamma 90.000 _cell_length_a 10.7716 _cell_length_b 7.4153 _cell_length_c 38.1751 _exptl_crystal_F_000 1344.00 _reflns_d_resolution_high 0.7570 _cod_data_source_file pk2627Isup2.hkl _cod_data_source_block I _shelx_title ' GTB_AA.res in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 346.97 _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 2415.26 2400.62 67.23 o 4 0 0 908.57 820.74 33.20 o 6 0 0 462.53 629.90 39.39 o 8 0 0 3088.98 2996.55 72.04 o 10 0 0 25.21 -4.38 12.05 o 12 0 0 195.60 175.44 26.58 o 14 0 0 393.53 381.73 32.61 o 1 1 0 1344.40 1336.09 16.01 o 2 1 0 1855.53 1882.34 22.52 o 3 1 0 8811.30 8726.70 98.91 o 4 1 0 1590.05 1722.09 28.61 o 5 1 0 5481.14 5681.01 94.73 o 6 1 0 252.20 303.38 14.15 o 7 1 0 45.11 33.36 8.93 o 8 1 0 290.73 342.60 17.26 o 9 1 0 1100.98 1012.10 27.85 o 10 1 0 1032.37 926.43 31.98 o 11 1 0 580.57 597.33 21.08 o 12 1 0 21.86 18.57 11.66 o 13 1 0 392.59 382.56 23.52 o 14 1 0 0.04 30.32 17.68 o 0 2 0 34252.93 32392.82 452.96 o 1 2 0 9190.30 9156.49 107.62 o 2 2 0 356.12 463.64 14.62 o 3 2 0 2537.51 2492.44 45.49 o 4 2 0 331.71 333.11 11.32 o 5 2 0 2312.15 2365.47 36.96 o 6 2 0 0.03 -5.53 6.66 o 7 2 0 276.42 325.66 16.57 o 8 2 0 239.50 229.27 15.56 o 9 2 0 82.29 96.50 9.40 o 10 2 0 153.81 163.83 11.77 o 11 2 0 540.81 572.36 27.04 o 12 2 0 346.73 381.34 25.48 o 13 2 0 3.81 7.47 12.20 o 1 3 0 8872.31 8542.54 111.60 o 2 3 0 15.73 30.41 8.20 o 3 3 0 101.33 123.37 8.49 o 4 3 0 1440.09 1544.07 37.45 o 5 3 0 1866.02 1799.16 36.59 o 6 3 0 3.11 -3.48 9.35 o 7 3 0 42.81 53.55 12.27 o 8 3 0 609.81 614.07 22.55 o 9 3 0 169.05 196.93 15.96 o 10 3 0 30.76 65.91 16.48 o 11 3 0 926.51 1040.49 51.27 o 12 3 0 25.63 -5.66 14.48 o 13 3 0 189.66 172.48 18.88 o 0 4 0 91.46 57.56 11.52 o 1 4 0 2221.11 2294.36 38.83 o 2 4 0 1.68 7.31 13.43 o 3 4 0 412.84 516.10 28.22 o 4 4 0 2730.24 2710.33 48.58 o 5 4 0 26.55 24.88 14.64 o 6 4 0 1386.49 1300.16 30.81 o 7 4 0 2231.37 2145.80 47.11 o 8 4 0 179.81 206.64 19.33 o 9 4 0 121.50 132.41 21.35 o 10 4 0 536.03 568.70 33.62 o 11 4 0 858.41 783.18 35.09 o 12 4 0 105.74 102.70 48.66 o 1 5 0 3816.93 3603.21 64.53 o 2 5 0 3.91 -4.46 9.21 o 3 5 0 6.40 7.74 16.02 o 4 5 0 1196.16 1149.19 27.67 o 5 5 0 132.74 156.77 16.38 o 6 5 0 221.83 276.34 21.30 o 7 5 0 265.24 291.24 21.76 o 8 5 0 28.29 40.77 11.11 o 9 5 0 10.77 33.90 25.12 o 10 5 0 0.50 18.99 30.80 o 11 5 0 136.00 172.63 23.88 o 12 5 0 30.48 37.65 37.29 o 0 6 0 267.59 320.93 21.26 o 1 6 0 111.31 108.24 14.87 o 2 6 0 154.49 174.20 16.83 o 3 6 0 129.80 144.70 27.48 o 4 6 0 29.50 31.21 14.77 o 5 6 0 2.69 7.37 16.94 o 6 6 0 3.10 -13.96 16.15 o 7 6 0 373.96 389.72 27.17 o 8 6 0 53.11 45.66 32.18 o 9 6 0 16.91 24.32 21.19 o 10 6 0 21.89 43.15 26.70 o 11 6 0 39.25 73.58 30.21 o 1 7 0 2.58 -12.11 20.11 o 2 7 0 1.58 4.15 15.13 o 3 7 0 162.94 197.79 16.76 o 4 7 0 13.03 12.87 22.09 o 5 7 0 301.24 328.41 21.92 o 6 7 0 491.65 493.63 35.83 o 7 7 0 5.25 4.16 20.40 o 8 7 0 534.42 460.15 37.37 o 9 7 0 358.36 376.17 35.33 o 0 8 0 4.13 16.20 22.85 o 1 8 0 4.11 10.38 27.37 o 2 8 0 0.54 27.81 16.09 o 3 8 0 10.59 32.40 14.83 o 4 8 0 21.33 27.19 21.08 o 5 8 0 701.81 714.27 48.78 o 6 8 0 18.68 12.51 27.22 o 7 8 0 0.37 -0.24 45.73 o 8 8 0 0.00 56.69 24.16 o 1 9 0 337.81 343.89 49.14 o 2 9 0 652.57 638.67 42.78 o 3 9 0 20.85 38.50 26.61 o 4 9 0 86.94 90.08 30.14 o 5 9 0 233.51 248.96 53.64 o -13 0 1 408.75 390.72 35.33 o -11 0 1 668.08 662.54 43.44 o -9 0 1 2409.43 2133.67 55.08 o -7 0 1 155.70 225.92 13.53 o -5 0 1 7238.86 7399.84 272.73 o -3 0 1 21357.82 21508.36 438.61 o 3 0 1 21260.43 20218.24 595.10 o 5 0 1 2143.43 1916.34 56.82 o 7 0 1 1831.87 1633.84 50.85 o 9 0 1 84.08 112.06 19.25 o 11 0 1 29.73 8.50 14.21 o 13 0 1 155.82 97.72 22.08 o -14 1 1 1065.62 1068.71 42.83 o -13 1 1 8.68 15.20 12.38 o -12 1 1 434.30 457.74 17.57 o -11 1 1 457.85 419.45 18.77 o -10 1 1 216.66 248.29 18.76 o -9 1 1 121.04 150.37 13.77 o -8 1 1 2130.71 2065.45 46.14 o -7 1 1 63.34 60.50 7.86 o -6 1 1 0.64 -5.07 6.68 o -5 1 1 4102.67 4154.92 71.66 o -4 1 1 6762.85 6598.57 94.55 o -3 1 1 333.03 358.51 8.74 o -2 1 1 43196.00 42492.09 818.32 o -1 1 1 1089.97 1061.38 12.71 o 0 1 1 86.25 103.26 4.03 o 1 1 1 920.27 852.30 10.95 o 2 1 1 6017.01 6225.21 68.09 o 3 1 1 234.89 253.58 8.48 o 4 1 1 264.44 270.90 10.20 o 5 1 1 577.20 583.48 15.88 o 6 1 1 5615.04 5407.69 96.80 o 7 1 1 33.17 36.92 8.85 o 8 1 1 9.04 11.95 10.43 o 9 1 1 702.26 746.90 27.50 o 10 1 1 4.50 -0.26 8.59 o 11 1 1 287.63 290.38 15.48 o 12 1 1 0.63 -1.69 11.76 o 13 1 1 38.15 60.49 13.99 o 14 1 1 131.18 128.14 23.46 o -13 2 1 422.57 499.28 26.77 o -12 2 1 80.91 97.74 17.44 o -11 2 1 1042.25 953.29 32.57 o -10 2 1 347.29 324.87 18.63 o -9 2 1 5475.06 4934.17 78.28 o -8 2 1 1405.75 1360.20 27.42 o -7 2 1 26.45 37.02 8.84 o -6 2 1 57.88 59.29 8.63 o -5 2 1 130.04 146.82 8.89 o -4 2 1 3663.85 3750.68 59.58 o -3 2 1 609.89 551.43 11.79 o -2 2 1 6354.49 6079.13 79.39 o -1 2 1 13111.85 13170.01 151.33 o 0 2 1 16171.89 15677.31 165.66 o 1 2 1 28963.67 28918.01 327.95 o 2 2 1 2697.69 2594.55 40.57 o 3 2 1 56.37 94.62 6.26 o 4 2 1 1043.44 1039.10 19.72 o 5 2 1 5470.30 5875.81 91.06 o 6 2 1 6239.06 6084.33 93.49 o 7 2 1 1553.01 1474.62 32.19 o 8 2 1 279.52 292.16 16.41 o 9 2 1 523.71 512.22 22.76 o 10 2 1 642.28 643.40 23.21 o 11 2 1 61.61 74.13 14.59 o 12 2 1 113.24 109.36 17.27 o 13 2 1 89.41 82.73 14.32 o -13 3 1 0.05 -0.45 13.26 o -12 3 1 0.29 16.53 19.49 o -11 3 1 80.84 76.95 15.55 o -10 3 1 1580.01 1423.54 37.21 o -9 3 1 2766.10 2584.24 52.46 o -8 3 1 1447.82 1393.85 34.10 o -7 3 1 49.68 36.68 12.64 o -6 3 1 348.23 389.12 16.22 o -5 3 1 1668.76 1621.55 41.62 o -4 3 1 3135.99 3104.48 61.07 o -3 3 1 1755.80 1655.99 31.20 o -2 3 1 3091.68 3238.76 51.04 o -1 3 1 1631.66 1704.84 31.90 o 0 3 1 2418.06 2340.76 34.63 o 1 3 1 3558.98 3341.00 50.53 o 2 3 1 198.49 181.22 9.79 o 3 3 1 18.78 17.25 4.86 o 4 3 1 1910.22 1930.07 37.50 o 5 3 1 954.86 925.67 22.50 o 6 3 1 75.82 64.49 9.37 o 7 3 1 75.02 97.58 12.68 o 8 3 1 198.84 216.39 15.71 o 9 3 1 679.35 705.04 26.46 o 10 3 1 962.44 957.24 36.31 o 11 3 1 627.77 667.60 32.49 o 12 3 1 347.81 321.75 25.41 o 13 3 1 1.61 32.43 15.27 o -12 4 1 0.12 4.87 34.89 o -11 4 1 228.24 270.60 36.39 o -10 4 1 188.27 253.25 35.24 o -9 4 1 1062.76 1084.54 41.42 o -8 4 1 134.10 152.23 25.21 o -7 4 1 35.25 30.68 14.00 o -6 4 1 373.00 405.50 18.94 o -5 4 1 754.31 757.64 22.42 o -4 4 1 601.27 531.95 16.56 o -3 4 1 1033.57 1042.14 28.63 o -2 4 1 687.85 746.19 21.63 o -1 4 1 559.92 613.12 21.34 o 0 4 1 3250.26 3241.44 49.31 o 1 4 1 851.46 903.45 23.90 o 2 4 1 522.95 549.59 18.10 o 3 4 1 131.68 136.97 11.38 o 4 4 1 1388.69 1299.89 30.40 o 5 4 1 166.65 164.99 19.16 o 6 4 1 1074.03 1044.54 33.90 o 7 4 1 6.80 10.27 15.07 o 8 4 1 511.82 591.89 31.36 o 9 4 1 64.03 83.08 16.82 o 10 4 1 64.70 85.43 22.58 o 11 4 1 239.98 261.72 33.45 o 12 4 1 219.62 179.62 21.48 o -12 5 1 87.46 48.85 50.29 o -11 5 1 268.05 283.14 29.75 o -10 5 1 137.36 181.90 32.71 o -9 5 1 626.58 627.40 36.41 o -8 5 1 30.93 33.41 14.92 o -7 5 1 319.87 328.85 19.34 o -6 5 1 38.02 64.85 13.76 o -5 5 1 134.07 163.69 13.31 o -4 5 1 2212.72 2150.30 43.43 o -3 5 1 225.77 220.80 17.60 o -2 5 1 423.31 512.60 23.97 o -1 5 1 1303.81 1264.63 26.10 o 0 5 1 24.87 38.87 8.29 o 1 5 1 171.55 197.40 18.52 o 2 5 1 41.69 34.21 18.10 o 3 5 1 53.32 41.21 14.99 o 4 5 1 50.16 69.71 10.47 o 5 5 1 32.06 40.29 17.30 o 6 5 1 1005.88 1007.96 34.66 o 7 5 1 295.58 234.57 22.22 o 8 5 1 931.05 955.52 32.03 o 9 5 1 293.85 269.88 39.47 o 10 5 1 124.03 113.75 21.17 o 11 5 1 371.57 359.55 35.32 o 12 5 1 16.20 -11.53 38.13 o -11 6 1 208.74 208.88 34.51 o -10 6 1 52.13 68.54 32.48 o -9 6 1 10.28 5.15 19.69 o -8 6 1 652.63 637.79 36.29 o -7 6 1 238.69 263.91 28.95 o -6 6 1 0.30 19.45 14.67 o -5 6 1 691.21 704.92 27.71 o -4 6 1 758.45 757.32 30.92 o -3 6 1 425.20 451.53 28.15 o -2 6 1 63.58 86.65 13.81 o -1 6 1 93.97 77.03 11.71 o 0 6 1 601.93 640.81 23.01 o 1 6 1 184.63 221.26 30.60 o 2 6 1 564.84 573.05 28.66 o 3 6 1 48.50 25.48 14.10 o 4 6 1 77.42 78.58 13.86 o 5 6 1 0.95 -21.07 18.38 o 6 6 1 172.46 194.30 29.69 o 7 6 1 8.60 7.28 17.33 o 8 6 1 7.96 39.58 31.10 o 9 6 1 13.99 18.48 20.01 o 10 6 1 77.28 101.97 43.52 o 11 6 1 659.61 653.71 49.87 o -9 7 1 18.96 43.91 59.19 o -8 7 1 133.79 141.81 25.46 o -7 7 1 87.28 105.18 21.05 o -6 7 1 1.19 39.71 22.84 o -5 7 1 16.90 14.94 15.44 o -4 7 1 106.67 118.10 15.98 o -3 7 1 98.19 114.20 17.96 o -2 7 1 44.96 39.39 19.20 o -1 7 1 364.44 363.31 29.72 o 0 7 1 287.04 299.99 23.44 o 1 7 1 243.55 290.43 24.28 o 2 7 1 278.75 273.74 34.58 o 3 7 1 643.71 663.43 40.04 o 4 7 1 692.10 690.79 27.18 o 5 7 1 9.44 -5.05 14.50 o 6 7 1 9.55 34.15 24.49 o 7 7 1 0.36 6.86 18.84 o 8 7 1 41.39 61.61 23.01 o 9 7 1 0.82 49.27 51.68 o -8 8 1 220.66 244.84 31.12 o -7 8 1 63.11 56.65 85.33 o -6 8 1 166.23 147.45 24.78 o -5 8 1 786.86 806.56 51.17 o -4 8 1 73.34 81.39 25.96 o -3 8 1 60.05 58.72 27.69 o -2 8 1 6.46 4.82 23.59 o -1 8 1 16.55 18.81 18.74 o 0 8 1 0.04 -6.38 15.09 o 1 8 1 2.57 29.14 17.76 o 2 8 1 160.66 188.29 36.32 o 3 8 1 209.63 197.92 24.78 o 4 8 1 11.50 3.35 23.89 o 5 8 1 2.69 1.94 25.71 o 6 8 1 32.13 10.04 34.58 o 7 8 1 10.78 0.87 22.87 o 8 8 1 17.63 23.89 26.04 o -5 9 1 642.23 622.99 50.75 o -4 9 1 60.16 60.31 34.91 o -3 9 1 9.23 4.22 51.74 o -2 9 1 1.24 39.56 44.50 o -1 9 1 3.98 38.98 20.45 o 0 9 1 85.64 129.08 28.13 o 1 9 1 131.56 130.73 37.47 o 2 9 1 81.93 112.05 38.86 o 3 9 1 13.11 -12.43 25.57 o 4 9 1 132.81 145.12 25.15 o 5 9 1 7.09 25.32 79.73 o -14 0 2 363.85 437.61 45.30 o 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o 8 1 2 22.29 21.69 8.36 o 9 1 2 213.37 249.42 15.72 o 10 1 2 416.89 379.66 19.93 o 11 1 2 1243.17 1198.37 27.45 o 12 1 2 8.57 -14.67 9.93 o 13 1 2 5.33 11.75 11.93 o 14 1 2 81.14 69.80 19.85 o -13 2 2 43.65 73.05 17.55 o -12 2 2 183.42 212.54 19.62 o -11 2 2 424.83 433.28 24.38 o -10 2 2 476.59 474.30 19.03 o -9 2 2 271.13 281.07 20.59 o -8 2 2 125.05 127.91 7.48 o -7 2 2 306.85 341.97 15.81 o -6 2 2 2481.44 2303.49 54.59 o -5 2 2 2030.74 1945.60 34.73 o -4 2 2 1176.45 1052.74 19.89 o -3 2 2 14.49 26.92 4.38 o -2 2 2 4572.75 4518.65 57.31 o -1 2 2 120390.62 126027.11 5132.35 o 0 2 2 15126.33 15025.22 159.41 o 1 2 2 3363.65 3420.01 43.41 o 2 2 2 2868.93 2875.62 35.20 o 3 2 2 20.39 22.44 3.51 o 4 2 2 231.23 244.60 9.94 o 5 2 2 745.03 630.71 15.98 o 6 2 2 838.45 720.64 20.09 o 7 2 2 2444.39 2255.34 37.82 o 8 2 2 127.12 121.36 7.69 o 9 2 2 114.73 142.99 15.78 o 10 2 2 52.78 57.96 9.74 o 11 2 2 509.60 551.60 26.21 o 12 2 2 66.25 108.56 17.54 o 13 2 2 165.34 192.81 17.00 o -13 3 2 2.78 25.47 14.21 o -12 3 2 682.03 752.83 38.00 o -11 3 2 267.04 322.82 25.62 o -10 3 2 581.77 590.08 33.08 o -9 3 2 186.51 225.02 17.42 o -8 3 2 3.93 14.03 10.27 o -7 3 2 224.00 240.97 15.73 o -6 3 2 328.73 373.85 19.17 o -5 3 2 1014.36 1013.18 26.13 o -4 3 2 104.69 127.02 9.16 o -3 3 2 466.74 456.33 19.00 o -2 3 2 9766.95 9537.57 127.49 o -1 3 2 52.77 89.95 7.71 o 0 3 2 1343.11 1267.10 22.41 o 1 3 2 435.23 454.32 14.67 o 2 3 2 5.10 6.68 6.76 o 3 3 2 123.27 109.22 7.06 o 4 3 2 831.37 829.30 19.42 o 5 3 2 254.19 264.92 14.83 o 6 3 2 53.88 57.06 9.81 o 7 3 2 1817.12 1710.20 36.72 o 8 3 2 69.42 93.42 12.04 o 9 3 2 140.69 134.86 24.36 o 10 3 2 168.60 202.67 22.47 o 11 3 2 23.15 23.83 17.57 o 12 3 2 376.04 394.05 26.07 o 13 3 2 105.64 95.48 19.55 o -12 4 2 2.02 -7.09 29.18 o -11 4 2 129.60 193.30 43.17 o -10 4 2 1010.61 1028.76 45.03 o -9 4 2 295.09 333.37 32.45 o -8 4 2 604.24 599.08 29.73 o -7 4 2 445.05 428.29 21.26 o -6 4 2 130.44 167.77 13.63 o -5 4 2 36.59 59.57 10.34 o -4 4 2 989.94 1068.17 21.19 o -3 4 2 5558.10 5306.16 93.46 o -2 4 2 4871.13 4914.16 79.04 o -1 4 2 309.83 350.63 15.46 o 0 4 2 4145.50 4238.94 68.08 o 1 4 2 2.39 1.12 8.55 o 2 4 2 86.23 140.91 14.70 o 3 4 2 1134.45 1128.73 27.22 o 4 4 2 1243.31 1319.89 29.75 o 5 4 2 9.05 15.06 14.38 o 6 4 2 151.09 165.80 16.11 o 7 4 2 97.70 109.90 13.49 o 8 4 2 69.13 58.64 11.61 o 9 4 2 9.09 6.44 20.52 o 10 4 2 53.72 58.78 23.84 o 11 4 2 223.14 214.37 24.66 o 12 4 2 21.53 64.41 18.69 o -12 5 2 62.84 79.93 27.47 o -11 5 2 24.91 32.04 28.54 o -10 5 2 1.07 31.88 18.82 o -9 5 2 18.97 56.72 22.46 o -8 5 2 539.09 549.81 24.79 o -7 5 2 296.71 344.24 26.00 o -6 5 2 232.76 245.19 19.41 o -5 5 2 216.52 269.33 21.18 o -4 5 2 281.82 292.52 23.14 o -3 5 2 436.40 440.06 21.00 o -2 5 2 2230.68 2208.72 45.99 o -1 5 2 15.54 36.85 11.55 o 0 5 2 315.91 361.59 13.11 o 1 5 2 410.23 424.04 23.73 o 2 5 2 46.59 45.89 12.27 o 3 5 2 236.33 274.12 16.78 o 4 5 2 35.21 45.60 11.70 o 5 5 2 338.32 343.37 16.79 o 6 5 2 1076.01 995.53 34.75 o 7 5 2 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