#------------------------------------------------------------------------------ #$Date: 2023-06-29 18:52:52 +0300 (Thu, 29 Jun 2023) $ #$Revision: 284696 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/27/2022798.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_2022798 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 5.5005 _cell_length_b 12.1363 _cell_length_c 26.1470 _exptl_crystal_F_000 852.00 _reflns_d_resolution_high 0.7990 _cod_data_source_file ex2071Isup2.hkl _cod_data_source_block I _shelx_title ' Tyr_Imi_2_0m_a.res in P2(1)2(1)2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 142.78 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' 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 1529.37 1529.01 106.09 o 4 0 0 441.96 441.44 18.25 o 6 0 0 537.40 534.27 30.60 o 1 1 0 482.66 453.57 26.47 o 2 1 0 182.48 188.47 6.48 o 3 1 0 132.96 129.62 5.54 o 4 1 0 110.04 105.18 5.24 o 5 1 0 813.76 845.86 21.90 o 6 1 0 0.17 0.75 2.65 o 0 2 0 11023.64 10279.78 739.76 o 2 2 0 973.21 796.48 39.79 o 3 2 0 19.83 13.54 2.51 o 4 2 0 29.18 29.83 4.02 o 5 2 0 703.25 751.80 26.96 o 6 2 0 1038.60 1135.82 44.13 o 1 3 0 1337.61 1186.66 87.29 o 2 3 0 4282.84 4332.92 223.69 o 3 3 0 758.72 823.44 49.77 o 4 3 0 1147.46 1188.48 43.87 o 5 3 0 1142.52 1188.59 40.49 o 6 3 0 48.19 67.59 7.99 o 0 4 0 432.87 393.66 20.64 o 1 4 0 2366.18 2771.34 145.84 o 2 4 0 6293.93 7564.43 314.25 o 3 4 0 2828.53 2586.32 121.30 o 4 4 0 42.54 54.04 5.89 o 5 4 0 346.67 350.45 17.25 o 6 4 0 372.30 404.77 22.89 o 1 5 0 4014.84 4196.26 207.90 o 2 5 0 2416.47 2428.77 145.08 o 3 5 0 180.64 217.87 8.99 o 4 5 0 1240.85 1282.39 42.03 o 5 5 0 26.52 24.48 4.47 o 6 5 0 1.46 4.57 4.08 o 0 6 0 351.16 343.68 19.59 o 1 6 0 1778.50 1874.85 91.94 o 2 6 0 429.81 438.07 15.57 o 3 6 0 2534.83 2551.22 89.52 o 4 6 0 219.50 229.67 11.15 o 5 6 0 456.95 432.66 31.74 o 6 6 0 63.62 59.12 9.67 o 1 7 0 534.87 557.59 17.72 o 2 7 0 3584.48 2729.70 187.21 o 3 7 0 0.55 2.39 1.72 o 4 7 0 614.41 669.71 24.60 o 5 7 0 0.71 -1.64 3.27 o 6 7 0 17.84 20.22 6.40 o 0 8 0 76.73 59.94 5.75 o 1 8 0 1506.51 1495.97 43.32 o 2 8 0 275.34 296.61 11.56 o 3 8 0 2935.55 2896.04 81.57 o 4 8 0 5.74 12.53 3.32 o 5 8 0 469.25 461.26 21.24 o 1 9 0 62.54 66.39 5.13 o 2 9 0 538.34 508.74 17.61 o 3 9 0 227.34 191.81 9.74 o 4 9 0 2444.40 2324.84 81.84 o 5 9 0 3.85 10.08 4.70 o 0 10 0 789.41 833.62 32.75 o 1 10 0 38.30 42.52 4.54 o 2 10 0 487.55 498.08 17.98 o 3 10 0 1200.37 1203.83 34.05 o 4 10 0 6.66 11.04 2.94 o 5 10 0 332.30 388.44 22.90 o 1 11 0 584.85 596.94 21.32 o 2 11 0 1662.99 1661.51 49.49 o 3 11 0 12.00 10.34 3.92 o 4 11 0 452.28 462.57 16.15 o 0 12 0 28.02 30.79 6.18 o 1 12 0 405.80 442.23 16.50 o 2 12 0 899.61 829.74 28.29 o 3 12 0 587.23 562.30 23.04 o 4 12 0 196.46 166.46 9.56 o 1 13 0 1121.71 1165.16 34.46 o 2 13 0 528.35 521.24 20.45 o 3 13 0 23.35 22.88 5.81 o 0 14 0 35.27 43.55 10.96 o 1 14 0 59.39 56.62 6.86 o 2 14 0 166.03 157.61 13.09 o 1 15 0 921.35 891.05 34.60 o 1 0 1 3684.49 3643.97 159.62 o 2 0 1 2578.51 2449.15 106.49 o 3 0 1 296.31 286.40 10.96 o 4 0 1 1884.14 1776.46 44.17 o 5 0 1 2761.68 2913.19 63.57 o 6 0 1 10.33 6.09 2.12 o -6 1 1 7.63 9.45 4.09 o -5 1 1 1171.50 1183.97 29.99 o -4 1 1 10.91 10.69 1.76 o -3 1 1 2539.46 2407.36 95.05 o -2 1 1 198.55 188.30 5.99 o -1 1 1 1213.58 1243.05 58.41 o 0 1 1 43.13 47.77 2.83 o 1 1 1 1138.22 1195.82 70.00 o 2 1 1 271.47 258.81 9.76 o 3 1 1 2471.05 2488.86 120.91 o 4 1 1 30.84 34.20 3.00 o 5 1 1 1317.24 1354.84 30.07 o 6 1 1 4.17 6.35 3.18 o -6 2 1 264.68 259.27 15.47 o -5 2 1 91.92 99.06 7.91 o -4 2 1 308.98 283.88 13.95 o -3 2 1 2646.65 2854.28 125.82 o -2 2 1 3467.90 3574.91 153.08 o -1 2 1 5687.40 6043.14 272.45 o 0 2 1 3810.17 4206.20 169.44 o 1 2 1 5831.85 6192.20 235.57 o 2 2 1 2986.19 3068.59 165.99 o 3 2 1 2888.50 3037.84 171.75 o 4 2 1 342.24 312.98 13.16 o 5 2 1 103.27 111.07 7.63 o 6 2 1 226.57 214.67 16.60 o -6 3 1 461.63 493.60 25.34 o -5 3 1 237.39 253.83 12.85 o -4 3 1 66.89 57.57 5.97 o -3 3 1 3590.15 3920.64 183.15 o -2 3 1 612.69 627.47 33.21 o -1 3 1 3643.88 3866.97 174.99 o 0 3 1 8.23 26.04 2.16 o 1 3 1 3725.99 3737.34 195.32 o 2 3 1 459.80 446.18 14.57 o 3 3 1 3549.41 3624.89 176.25 o 4 3 1 72.00 73.26 6.80 o 5 3 1 271.89 286.18 13.44 o 6 3 1 477.42 469.53 22.18 o -6 4 1 383.22 432.30 23.96 o -5 4 1 125.19 118.97 9.84 o -4 4 1 640.27 608.41 29.49 o -3 4 1 3194.43 3372.58 248.38 o -2 4 1 2246.25 2080.69 95.63 o -1 4 1 3723.73 3975.11 189.86 o 0 4 1 49.19 47.51 4.86 o 1 4 1 3770.91 3995.82 189.06 o 2 4 1 2403.21 2576.71 196.21 o 3 4 1 3207.45 3164.45 125.95 o 4 4 1 709.49 712.57 27.42 o 5 4 1 101.27 109.98 8.74 o 6 4 1 392.07 431.23 21.34 o -6 5 1 176.16 202.88 17.85 o -5 5 1 131.92 145.98 11.06 o -4 5 1 40.88 43.39 4.81 o -3 5 1 1987.46 1910.79 54.08 o -2 5 1 851.74 816.32 23.23 o -1 5 1 8.44 18.23 1.89 o 0 5 1 3861.47 3929.32 228.49 o 1 5 1 26.89 30.55 2.44 o 2 5 1 908.78 889.94 25.23 o 3 5 1 1944.50 1863.19 66.06 o 4 5 1 30.67 30.41 4.12 o 5 5 1 145.28 164.96 9.76 o 6 5 1 201.36 198.80 15.88 o -6 6 1 85.59 94.89 10.35 o -5 6 1 95.30 113.94 15.82 o -4 6 1 68.14 77.32 6.36 o -3 6 1 193.40 181.16 7.04 o -2 6 1 668.29 629.07 20.56 o -1 6 1 2318.33 2422.85 133.01 o 0 6 1 1258.71 1291.43 75.47 o 1 6 1 2221.89 2154.04 182.78 o 2 6 1 690.03 703.32 20.59 o 3 6 1 168.74 156.69 5.91 o 4 6 1 35.09 42.75 4.98 o 5 6 1 111.74 133.89 10.53 o 6 6 1 99.80 93.76 11.22 o -6 7 1 130.12 135.94 14.29 o -5 7 1 209.22 189.20 16.73 o -4 7 1 132.05 122.91 7.98 o -3 7 1 326.70 323.81 10.84 o -2 7 1 1157.53 1137.48 34.51 o -1 7 1 1984.37 2019.76 71.43 o 0 7 1 3057.44 3069.24 224.35 o 1 7 1 2233.73 2307.42 148.20 o 2 7 1 1239.31 1216.23 32.07 o 3 7 1 302.42 302.60 10.59 o 4 7 1 114.95 103.96 7.34 o 5 7 1 205.87 186.05 11.96 o 6 7 1 142.59 170.06 35.74 o -5 8 1 391.17 388.15 20.80 o -4 8 1 3.35 7.78 3.13 o -3 8 1 50.68 59.09 4.50 o -2 8 1 87.88 68.95 5.24 o -1 8 1 1325.03 1309.57 36.64 o 0 8 1 718.20 684.91 19.80 o 1 8 1 1118.23 1060.03 41.25 o 2 8 1 91.51 72.99 5.02 o 3 8 1 50.09 61.53 4.55 o 4 8 1 4.51 6.34 2.78 o 5 8 1 401.00 384.38 18.50 o -5 9 1 130.62 119.89 10.16 o -4 9 1 152.40 154.20 13.63 o -3 9 1 50.58 59.77 4.89 o -2 9 1 1692.29 1608.84 47.77 o -1 9 1 1368.91 1426.51 41.06 o 0 9 1 2600.75 2566.52 72.21 o 1 9 1 1318.06 1360.73 40.74 o 2 9 1 1696.61 1659.88 47.79 o 3 9 1 41.51 45.90 4.27 o 4 9 1 134.59 149.25 9.65 o 5 9 1 136.30 132.88 12.59 o -5 10 1 197.23 200.11 16.45 o -4 10 1 169.85 159.31 7.51 o -3 10 1 7.72 6.36 2.95 o -2 10 1 199.88 192.60 9.60 o -1 10 1 357.97 371.68 14.15 o 0 10 1 389.76 396.06 13.63 o 1 10 1 381.38 401.71 13.71 o 2 10 1 141.82 138.68 8.42 o 3 10 1 3.08 2.97 2.25 o 4 10 1 181.29 179.50 10.47 o 5 10 1 191.44 201.11 15.19 o -4 11 1 81.67 88.23 5.81 o -3 11 1 220.29 210.74 18.02 o -2 11 1 484.70 472.74 17.15 o -1 11 1 348.85 360.93 13.68 o 0 11 1 867.03 930.09 27.03 o 1 11 1 309.16 316.94 12.51 o 2 11 1 429.50 424.51 15.76 o 3 11 1 206.69 182.76 10.97 o 4 11 1 84.76 82.54 5.88 o -4 12 1 130.38 147.38 9.04 o -3 12 1 154.03 140.42 11.26 o -2 12 1 480.51 444.63 27.31 o -1 12 1 778.13 809.28 27.67 o 0 12 1 44.23 40.86 4.44 o 1 12 1 834.41 898.65 24.71 o 2 12 1 445.56 450.75 18.27 o 3 12 1 150.93 133.63 10.28 o 4 12 1 98.72 108.78 7.66 o -3 13 1 301.59 306.96 17.76 o -2 13 1 338.47 339.12 15.32 o -1 13 1 728.83 767.90 24.19 o 0 13 1 1001.43 1026.49 28.76 o 1 13 1 693.03 720.27 25.36 o 2 13 1 355.77 346.17 15.56 o 3 13 1 300.34 306.37 18.69 o -2 14 1 295.82 280.77 17.77 o -1 14 1 299.13 303.18 16.41 o 0 14 1 53.39 48.78 6.48 o 1 14 1 308.35 311.94 14.69 o 2 14 1 339.00 318.80 18.21 o -1 15 1 90.17 72.43 8.11 o 0 15 1 7.42 -2.83 3.36 o 1 15 1 89.18 80.65 9.44 o 1 0 2 4817.55 5091.96 274.32 o 2 0 2 637.82 585.19 17.28 o 3 0 2 500.67 507.84 14.70 o 4 0 2 673.16 691.22 19.95 o 5 0 2 99.44 89.40 5.35 o 6 0 2 7.01 2.86 1.90 o -6 1 2 570.59 575.97 27.01 o -5 1 2 1192.38 1234.76 37.96 o -4 1 2 400.89 388.46 11.02 o -3 1 2 491.80 525.77 15.77 o -2 1 2 2521.98 2538.15 130.78 o 2 1 2 2418.86 2376.05 94.26 o 3 1 2 551.71 599.05 17.61 o 4 1 2 365.17 358.82 11.40 o 5 1 2 1183.64 1202.81 28.12 o 6 1 2 500.80 531.02 22.88 o -6 2 2 310.12 334.41 19.27 o -5 2 2 304.25 314.57 14.19 o -4 2 2 286.62 272.04 11.95 o -3 2 2 1655.45 1833.46 74.14 o -2 2 2 1533.66 1525.79 80.61 o -1 2 2 1811.97 2018.26 115.59 o 0 2 2 8530.08 9078.80 331.79 o 1 2 2 2002.22 2253.75 119.21 o 2 2 2 1761.16 1670.67 98.72 o 3 2 2 1789.60 1966.51 78.67 o 4 2 2 281.44 291.12 10.61 o 5 2 2 368.28 366.79 13.89 o 6 2 2 373.13 392.05 21.97 o -6 3 2 206.39 225.85 15.60 o -5 3 2 771.89 787.76 31.22 o -4 3 2 473.47 458.78 19.12 o -3 3 2 1756.06 1756.72 61.55 o -2 3 2 4802.86 5396.23 203.54 o -1 3 2 239.46 212.23 6.47 o 0 3 2 6614.36 7248.27 285.70 o 2 3 2 4707.25 5266.49 262.07 o 3 3 2 1877.32 1863.91 77.80 o 4 3 2 416.77 413.22 15.19 o 5 3 2 793.90 819.35 29.31 o 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9 2 1.06 0.61 1.63 o 1 9 2 502.47 466.13 17.23 o 2 9 2 204.23 205.42 8.64 o 3 9 2 1642.97 1627.90 41.53 o 4 9 2 685.21 724.29 28.70 o 5 9 2 39.21 43.50 8.33 o -5 10 2 218.48 218.15 15.94 o -4 10 2 511.39 480.88 21.87 o -3 10 2 963.22 892.19 29.57 o -2 10 2 353.68 331.36 12.59 o -1 10 2 1063.30 1104.01 33.91 o 0 10 2 247.85 254.32 9.61 o 1 10 2 1066.83 1090.98 33.48 o 2 10 2 268.89 256.34 11.17 o 3 10 2 987.22 953.69 25.93 o 4 10 2 555.94 514.32 21.30 o 5 10 2 240.24 245.96 17.56 o -4 11 2 826.37 803.18 31.77 o -3 11 2 164.39 163.43 12.52 o -2 11 2 225.32 219.40 10.61 o -1 11 2 1529.97 1596.18 46.82 o 0 11 2 301.83 310.50 11.38 o 1 11 2 1498.49 1550.47 47.64 o 2 11 2 231.13 237.13 10.50 o 3 11 2 189.25 190.99 10.98 o 4 11 2 713.13 713.07 26.83 o -4 12 2 93.90 96.77 11.43 o -3 12 2 247.06 250.80 14.47 o -2 12 2 666.06 631.05 25.02 o -1 12 2 862.22 923.79 29.30 o 0 12 2 2.91 1.94 2.55 o 1 12 2 804.92 854.97 25.42 o 2 12 2 657.13 674.10 23.66 o 3 12 2 245.69 236.68 13.12 o 4 12 2 61.03 58.80 5.51 o -3 13 2 54.73 51.95 7.62 o -2 13 2 169.64 176.36 12.79 o -1 13 2 451.88 467.29 18.83 o 0 13 2 169.00 161.49 8.49 o 1 13 2 430.45 468.01 17.20 o 2 13 2 158.84 169.54 10.74 o 3 13 2 64.04 65.99 7.33 o -2 14 2 88.29 82.06 11.44 o -1 14 2 129.20 141.44 9.35 o 0 14 2 853.54 880.15 32.21 o 1 14 2 130.58 141.40 10.10 o 2 14 2 74.51 62.36 8.86 o 0 15 2 473.50 502.71 22.24 o 1 0 3 1891.75 1818.39 195.02 o 2 0 3 19.74 14.69 1.52 o 3 0 3 2205.59 2202.59 107.61 o 4 0 3 114.69 121.67 5.84 o 5 0 3 872.67 947.36 25.81 o 6 0 3 23.63 23.72 2.89 o -6 1 3 180.09 178.18 12.78 o -5 1 3 5.49 3.96 2.95 o -4 1 3 3314.07 3246.51 111.96 o -3 1 3 775.34 752.18 20.91 o -2 1 3 898.83 792.19 23.50 o -1 1 3 9909.82 10770.52 559.94 o 0 1 3 190.81 178.35 5.43 o 1 1 3 10366.99 12015.47 834.42 o 2 1 3 746.18 670.17 19.17 o 3 1 3 613.75 567.66 17.55 o 4 1 3 3455.21 3466.73 117.96 o 5 1 3 4.32 2.10 2.17 o 6 1 3 198.96 198.41 8.68 o -6 2 3 322.98 331.21 20.56 o -5 2 3 158.02 157.88 9.85 o -4 2 3 655.06 663.93 23.96 o -3 2 3 2801.01 2543.48 130.86 o -2 2 3 3825.76 4226.46 157.88 o -1 2 3 2426.72 2739.24 111.01 o 0 2 3 1592.49 1994.06 112.17 o 1 2 3 2481.07 2780.64 143.46 o 2 2 3 3660.95 3973.03 200.65 o 3 2 3 2836.79 2833.98 133.91 o 4 2 3 709.46 723.44 20.97 o 5 2 3 139.45 146.21 5.86 o 6 2 3 365.11 380.24 16.94 o -6 3 3 23.56 25.27 6.87 o -5 3 3 118.22 115.03 9.58 o -4 3 3 1071.44 1091.97 35.52 o -3 3 3 186.58 169.91 7.59 o -2 3 3 4243.10 4425.81 177.59 o -1 3 3 2276.62 2399.58 124.56 o 0 3 3 4122.71 4679.69 200.44 o 1 3 3 2461.23 2558.03 143.32 o 2 3 3 4369.27 4723.21 233.92 o 3 3 3 209.59 191.40 6.81 o 4 3 3 1023.97 1018.99 31.86 o 5 3 3 87.44 92.90 7.14 o 6 3 3 35.61 30.90 7.22 o -6 4 3 235.38 232.13 17.41 o -5 4 3 297.76 309.31 13.82 o -4 4 3 302.45 346.22 18.04 o -3 4 3 2242.02 1996.18 138.70 o -2 4 3 3230.27 3162.03 186.82 o -1 4 3 809.76 814.94 27.63 o 0 4 3 1290.69 1202.19 74.28 o 1 4 3 853.56 869.22 26.82 o 2 4 3 3165.92 3000.33 184.48 o 3 4 3 2453.10 2345.84 81.54 o 4 4 3 246.01 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29 119.23 126.35 8.22 o 0 3 29 3.15 3.85 2.51 o 1 3 29 80.69 79.44 6.54 o 2 3 29 311.16 295.55 13.66 o -2 4 29 167.68 164.11 9.70 o -1 4 29 63.51 72.02 9.74 o 0 4 29 624.66 696.75 26.27 o 1 4 29 58.92 61.85 5.59 o 2 4 29 144.04 149.66 10.08 o -2 5 29 198.37 182.11 16.54 o -1 5 29 498.69 499.15 21.82 o 0 5 29 132.26 128.32 7.98 o 1 5 29 545.85 525.75 25.10 o 2 5 29 223.09 211.49 11.62 o -1 6 29 181.94 185.19 14.33 o 0 6 29 549.41 548.73 26.28 o 1 6 29 156.34 160.98 11.68 o 0 7 29 151.03 133.94 16.34 o 0 0 30 84.46 110.35 14.68 o 1 0 30 1125.88 1165.98 32.85 o 2 0 30 182.33 178.91 8.49 o -2 1 30 239.49 245.67 9.79 o -1 1 30 59.68 61.63 5.17 o 0 1 30 285.05 294.28 11.99 o 1 1 30 32.30 31.01 4.60 o 2 1 30 217.51 224.90 11.50 o -2 2 30 274.32 272.58 15.08 o -1 2 30 289.43 312.86 12.76 o 0 2 30 867.80 935.40 29.49 o 1 2 30 335.52 371.06 14.73 o 2 2 30 254.06 251.57 12.56 o -2 3 30 221.85 235.29 13.42 o -1 3 30 134.48 129.80 9.13 o 0 3 30 1206.67 1276.92 39.28 o 1 3 30 106.12 110.77 8.55 o 2 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5.62 4.79 2.97 o