#------------------------------------------------------------------------------ #$Date: 2016-12-02 04:09:17 +0200 (Fri, 02 Dec 2016) $ #$Revision: 188819 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/80/2108011.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_2108011 _cell_angle_alpha 90.000 _cell_angle_beta 94.060 _cell_angle_gamma 90.000 _cell_length_a 9.6060 _cell_length_b 5.3240 _cell_length_c 14.6660 _exptl_crystal_F_000 288.00 _reflns_d_resolution_high 0.7493 _cod_data_source_file fx5005leu_300sup2.hkl _cod_data_source_block leu_300 _shelx_title ' leu_gorb in P2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 132.57 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, 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 1 -7 0 0.71 5.00 31.29 o 2 -7 0 195.06 189.57 30.96 o 1 -6 0 326.96 364.04 18.68 o 5 -6 0 83.96 122.02 30.09 o 1 -5 0 57.70 47.95 13.64 o 2 -5 0 451.55 403.56 17.20 o 3 -5 0 23.25 84.86 18.73 o 4 -5 0 524.63 532.41 27.07 o 6 -5 0 338.84 302.41 27.20 o 7 -5 0 68.90 68.41 33.03 o 8 -5 0 117.04 64.77 41.54 o 9 -5 0 330.84 281.50 57.95 o 1 -4 0 1454.63 1527.15 29.97 o 3 -4 0 94.97 161.29 12.65 o 5 -4 0 13.74 -2.89 19.80 o 7 -4 0 240.71 245.49 22.69 o 9 -4 0 401.47 496.32 44.81 o 1 -3 0 708.22 669.35 19.59 o 2 -3 0 516.81 371.15 7.44 o 4 -3 0 144.94 159.06 8.14 o 5 -3 0 950.39 907.03 14.92 o 7 -3 0 173.16 211.80 12.81 o 8 -3 0 101.87 110.20 14.59 o 10 -3 0 153.19 103.26 23.97 o 11 -3 0 257.89 278.40 30.51 o 1 -2 0 279.42 281.66 5.00 o 3 -2 0 1112.43 1063.70 11.24 o 5 -2 0 252.51 207.84 6.94 o 7 -2 0 103.28 92.80 8.68 o 9 -2 0 412.56 451.10 13.39 o 11 -2 0 42.40 28.94 18.06 o 1 -1 0 5417.02 6071.57 168.03 o 2 -1 0 730.98 835.85 14.38 o 3 -1 0 6276.33 7058.84 93.13 o 4 -1 0 93.14 83.54 4.96 o 5 -1 0 2817.56 2887.18 25.05 o 6 -1 0 810.68 864.87 11.12 o 7 -1 0 2494.39 2405.99 23.07 o 8 -1 0 578.39 563.74 14.76 o 9 -1 0 450.95 423.98 13.93 o 10 -1 0 497.81 516.33 14.88 o 11 -1 0 607.16 603.92 17.94 o 12 -1 0 98.74 98.50 22.32 o -2 -7 1 363.42 342.80 62.25 o -1 -7 1 4.56 96.77 33.56 o 0 -7 1 25.85 19.76 32.04 o 1 -7 1 16.24 21.29 29.35 o -6 -6 1 68.00 31.87 37.45 o -5 -6 1 47.26 37.62 30.96 o -4 -6 1 0.65 -26.50 26.50 o -3 -6 1 249.24 239.25 23.15 o -2 -6 1 8.71 -1.57 18.15 o -1 -6 1 288.55 290.47 18.68 o 0 -6 1 5.57 -20.71 20.71 o 1 -6 1 25.44 48.53 16.95 o 2 -6 1 3.71 8.89 17.77 o 3 -6 1 67.70 47.29 20.83 o 4 -6 1 53.69 74.12 23.85 o 5 -6 1 48.95 22.11 27.61 o 6 -6 1 32.04 17.49 40.55 o -9 -5 1 115.34 187.17 61.84 o -8 -5 1 292.83 224.87 34.60 o -7 -5 1 53.80 -26.25 26.25 o -6 -5 1 779.28 834.32 25.71 o -5 -5 1 7.74 102.10 25.75 o -4 -5 1 48.76 37.70 22.65 o -3 -5 1 63.65 84.53 17.61 o -2 -5 1 373.09 357.14 16.04 o -1 -5 1 93.39 108.63 16.74 o 0 -5 1 750.31 826.01 19.51 o 1 -5 1 392.94 386.70 16.49 o 2 -5 1 847.48 919.97 20.42 o 3 -5 1 70.18 63.08 16.20 o 4 -5 1 822.87 890.00 24.18 o 5 -5 1 64.64 79.94 28.27 o 6 -5 1 19.60 28.60 24.93 o 7 -5 1 239.67 320.35 31.91 o 8 -5 1 741.00 631.20 41.83 o 9 -5 1 224.73 176.30 53.53 o -10 -4 1 238.16 92.80 61.59 o -9 -4 1 378.03 374.25 59.56 o -8 -4 1 221.66 277.65 35.92 o -7 -4 1 299.94 257.85 24.10 o -6 -4 1 135.95 162.45 24.02 o -5 -4 1 444.25 493.01 24.68 o -4 -4 1 647.65 636.45 18.39 o -3 -4 1 1799.56 1857.34 20.05 o -2 -4 1 37.54 34.31 14.67 o -1 -4 1 1121.15 1154.39 20.01 o 0 -4 1 295.15 290.01 18.89 o 1 -4 1 3.25 42.70 12.81 o 2 -4 1 472.79 507.40 12.11 o 3 -4 1 232.37 198.29 14.01 o 4 -4 1 1494.03 1622.02 24.64 o 5 -4 1 1750.59 1736.60 25.55 o 6 -4 1 110.28 154.06 24.39 o 7 -4 1 82.75 60.02 24.76 o 8 -4 1 98.45 158.65 29.06 o 9 -4 1 293.38 340.07 49.35 o 10 -4 1 445.43 478.01 47.21 o -11 -3 1 240.49 222.14 29.10 o -10 -3 1 250.26 187.83 22.24 o -9 -3 1 532.37 573.12 19.76 o -8 -3 1 88.70 112.81 16.37 o -7 -3 1 425.09 395.96 14.84 o -6 -3 1 1548.84 1342.55 15.46 o -5 -3 1 598.98 661.13 13.02 o -4 -3 1 304.11 350.20 9.18 o -3 -3 1 494.88 479.45 7.69 o -2 -3 1 904.61 842.59 9.09 o -1 -3 1 204.36 224.58 10.33 o 0 -3 1 1505.99 1592.71 49.07 o 1 -3 1 1404.05 1423.94 17.98 o 2 -3 1 2490.51 2694.77 30.09 o 3 -3 1 106.43 95.86 5.54 o 4 -3 1 286.45 261.37 8.52 o 5 -3 1 1109.03 1037.16 14.80 o 6 -3 1 102.76 139.26 12.86 o 7 -3 1 540.98 457.67 14.55 o 8 -3 1 144.29 167.12 17.20 o 9 -3 1 98.30 68.33 18.56 o 10 -3 1 28.21 71.22 23.15 o 11 -3 1 196.76 203.99 28.89 o -12 -2 1 179.87 177.66 24.76 o -11 -2 1 201.05 247.68 17.82 o -10 -2 1 728.18 792.57 16.29 o -9 -2 1 54.03 56.55 13.35 o -8 -2 1 456.32 477.59 13.27 o -7 -2 1 60.26 80.60 10.09 o -6 -2 1 492.86 603.26 10.58 o -5 -2 1 608.75 670.72 9.05 o -4 -2 1 343.35 474.29 6.45 o -3 -2 1 76.64 74.36 4.17 o -2 -2 1 175.87 189.61 4.34 o -1 -2 1 1639.92 1560.76 12.77 o 0 -2 1 1004.57 1025.21 8.27 o 1 -2 1 1068.07 1114.37 17.28 o 2 -2 1 1006.19 1023.68 10.91 o 3 -2 1 1513.61 1491.60 10.46 o 4 -2 1 713.68 693.66 9.76 o 5 -2 1 207.19 142.57 6.57 o 6 -2 1 2024.64 2304.68 19.72 o 7 -2 1 107.81 110.82 10.54 o 8 -2 1 250.80 268.60 11.82 o 9 -2 1 419.22 395.71 14.01 o 10 -2 1 133.29 169.64 14.84 o 11 -2 1 176.64 176.71 19.14 o 12 -2 1 14.09 -4.51 25.63 o -12 -1 1 64.56 55.35 21.58 o -11 -1 1 262.43 295.76 18.81 o -10 -1 1 126.95 103.17 14.72 o -9 -1 1 1290.46 1216.18 15.09 o -8 -1 1 473.24 436.09 14.05 o -7 -1 1 1309.50 1352.01 17.82 o -6 -1 1 293.87 273.68 8.56 o -5 -1 1 5460.17 6255.68 63.08 o -4 -1 1 1351.61 1453.12 14.01 o -3 -1 1 999.08 1232.72 22.11 o -2 -1 1 3.33 10.00 2.81 o -1 -1 1 5641.28 6042.89 242.35 o 0 -1 1 724.19 749.58 22.69 o 1 -1 1 191.98 199.57 5.75 o 2 -1 1 102.49 118.14 4.92 o 3 -1 1 5249.68 5421.11 136.49 o 4 -1 1 1906.61 1952.29 31.75 o 5 -1 1 1740.08 1700.31 18.56 o 6 -1 1 45.68 80.40 6.99 o 7 -1 1 767.26 808.78 14.38 o 8 -1 1 993.60 1019.30 15.17 o 9 -1 1 844.83 940.14 18.48 o 10 -1 1 179.79 185.85 14.55 o 11 -1 1 1051.46 1041.37 18.27 o 12 -1 1 155.14 108.71 21.70 o -12 0 1 694.04 927.25 32.41 o -11 0 1 99.37 166.29 28.85 o -10 0 1 63.35 35.59 22.40 o -9 0 1 3.23 28.23 22.28 o -8 0 1 6840.30 7038.13 79.74 o -7 0 1 1170.93 1272.23 19.14 o -6 0 1 1414.85 1408.31 20.09 o -5 0 1 14.15 6.08 5.17 o -4 0 1 7330.50 6308.72 85.03 o -3 0 1 95.37 97.76 7.40 o -2 0 1 10233.34 10160.43 181.92 o -1 0 1 0.70 0.37 0.99 o 1 0 1 0.00 0.21 0.99 o 2 0 1 16.29 20.87 2.31 o 3 0 1 89.61 72.83 5.13 o 4 0 1 3898.29 3457.16 36.00 o 5 0 1 31.49 52.29 10.91 o 6 0 1 17576.13 17925.49 174.07 o 7 0 1 140.14 140.71 13.56 o 8 0 1 277.09 366.98 17.20 o 9 0 1 45.50 87.18 19.30 o 10 0 1 58.64 53.78 20.05 o 11 0 1 20.92 15.00 23.35 o 12 0 1 1058.90 1217.92 37.82 o -1 -7 2 15.82 8.39 32.90 o 0 -7 2 34.97 74.16 29.06 o 1 -7 2 29.84 33.11 29.89 o -5 -6 2 88.92 177.41 33.28 o -3 -6 2 234.84 224.62 24.22 o -1 -6 2 223.82 298.65 19.88 o 1 -6 2 244.43 253.84 18.64 o 3 -6 2 47.87 68.66 21.08 o 5 -6 2 0.25 17.07 31.08 o -9 -5 2 25.66 118.10 83.09 o -8 -5 2 198.16 205.32 37.33 o -7 -5 2 97.62 35.67 28.11 o -6 -5 2 417.47 365.86 26.33 o -5 -5 2 32.99 -21.62 21.62 o -4 -5 2 266.92 293.94 23.52 o -3 -5 2 49.97 41.17 19.18 o -2 -5 2 1868.37 1947.74 24.43 o -1 -5 2 262.81 329.82 18.60 o 0 -5 2 2851.11 2978.62 33.11 o 1 -5 2 30.71 6.82 16.04 o 2 -5 2 1403.09 1551.54 23.69 o 3 -5 2 337.57 397.24 21.74 o 4 -5 2 1114.53 1153.68 28.60 o 5 -5 2 99.70 62.62 24.64 o 6 -5 2 190.43 130.91 25.67 o 7 -5 2 438.85 390.91 31.25 o 8 -5 2 984.94 939.48 42.00 o -9 -4 2 128.88 88.54 56.38 o -7 -4 2 343.13 287.33 27.16 o -5 -4 2 670.17 794.97 27.65 o -3 -4 2 7917.06 7942.31 55.60 o -1 -4 2 7.39 7.90 12.28 o 1 -4 2 1156.81 1152.03 21.25 o 3 -4 2 2631.27 2831.75 42.04 o 5 -4 2 2394.00 2396.94 32.66 o 7 -4 2 22.77 4.01 23.15 o 9 -4 2 39.39 92.01 41.58 o -11 -3 2 219.66 199.24 29.89 o -10 -3 2 77.85 44.35 23.15 o -9 -3 2 138.04 115.00 18.35 o -8 -3 2 27.58 64.19 16.24 o -7 -3 2 18.75 18.27 13.06 o -6 -3 2 1536.57 1534.97 17.86 o -5 -3 2 1643.58 1565.97 17.07 o -4 -3 2 90.57 148.31 8.06 o -3 -3 2 293.46 236.81 6.99 o -2 -3 2 165.16 186.84 4.96 o -1 -3 2 729.77 763.22 14.84 o 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1300.88 34.47 o -1 -1 2 1776.85 1949.07 96.27 o 0 -1 2 52.78 54.07 3.02 o 1 -1 2 672.09 642.15 27.03 o 2 -1 2 369.68 382.73 7.73 o 3 -1 2 749.70 908.15 24.43 o 4 -1 2 262.79 252.19 6.78 o 5 -1 2 98.79 90.69 5.75 o 6 -1 2 143.53 132.19 8.47 o 7 -1 2 1470.31 1321.80 15.83 o 8 -1 2 518.27 519.51 15.13 o 9 -1 2 786.38 863.13 16.53 o 10 -1 2 25.54 42.00 14.72 o 11 -1 2 891.39 1004.67 17.69 o 12 -1 2 196.18 178.03 21.87 o -11 0 2 309.59 307.25 23.19 o -9 0 2 33.96 8.52 17.20 o -7 0 2 515.94 497.93 19.26 o -5 0 2 754.24 700.77 12.36 o -3 0 2 101.15 100.03 3.27 o -1 0 2 9.88 7.85 1.41 o 3 0 2 158.03 147.86 4.79 o 5 0 2 1535.51 1397.19 20.59 o 7 0 2 0.35 159.18 13.43 o 9 0 2 588.83 611.23 21.45 o 11 0 2 161.73 122.64 22.78 o 0 -7 3 27.55 52.99 34.06 o -5 -6 3 217.40 153.65 34.89 o -4 -6 3 9.87 -13.56 28.48 o -2 -6 3 24.80 -19.76 22.16 o -1 -6 3 353.57 355.94 20.79 o 1 -6 3 408.73 401.33 19.26 o 2 -6 3 133.40 115.24 19.43 o 4 -6 3 32.18 -22.98 22.98 o 5 -6 3 110.83 152.90 30.38 o -9 -5 3 18.68 480.69 147.07 o -8 -5 3 420.85 398.06 45.55 o -7 -5 3 203.87 152.61 35.26 o -6 -5 3 119.82 101.60 26.99 o -5 -5 3 9.66 24.47 22.86 o -4 -5 3 593.93 576.72 23.44 o -3 -5 3 32.78 46.59 18.31 o -2 -5 3 129.06 159.60 13.97 o -1 -5 3 156.98 183.86 14.76 o 0 -5 3 3619.49 3687.45 31.79 o 1 -5 3 398.91 376.65 16.82 o 2 -5 3 2804.32 2986.10 34.68 o 3 -5 3 383.30 362.56 22.03 o 4 -5 3 427.71 405.96 20.59 o 5 -5 3 54.39 -22.07 22.07 o 6 -5 3 323.99 319.82 27.28 o 7 -5 3 95.80 102.80 34.72 o 8 -5 3 218.65 98.30 44.81 o -10 -4 3 150.31 239.58 77.42 o -9 -4 3 234.61 103.92 55.72 o -8 -4 3 340.20 454.03 52.58 o -7 -4 3 103.10 175.51 30.51 o -6 -4 3 181.37 261.41 20.30 o -5 -4 3 1535.11 1574.94 26.37 o -4 -4 3 17.64 3.10 16.99 o -3 -4 3 2415.09 2589.36 29.43 o -2 -4 3 193.57 213.91 13.85 o -1 -4 3 2154.12 1922.94 22.53 o 0 -4 3 520.06 473.54 15.38 o 1 -4 3 952.46 984.87 16.20 o 2 -4 3 9.97 -14.59 14.59 o 3 -4 3 6870.69 6845.79 65.93 o 4 -4 3 325.01 322.54 16.29 o 5 -4 3 551.94 463.00 24.93 o 6 -4 3 102.54 128.43 21.12 o 7 -4 3 317.66 256.74 25.42 o 8 -4 3 88.75 42.53 26.08 o 9 -4 3 552.35 503.68 33.65 o 10 -4 3 175.90 146.20 43.90 o -11 -3 3 401.65 320.39 30.96 o -10 -3 3 595.03 620.04 26.62 o -8 -3 3 124.17 76.64 17.94 o -7 -3 3 329.91 318.20 17.57 o -5 -3 3 376.71 359.58 11.41 o -4 -3 3 2108.28 2186.05 20.75 o -2 -3 3 711.21 644.84 7.90 o -1 -3 3 370.86 346.68 6.41 o 1 -3 3 645.26 606.40 9.05 o 2 -3 3 1442.56 1141.61 14.05 o 4 -3 3 310.31 294.31 8.60 o 5 -3 3 545.98 551.34 11.16 o 7 -3 3 17.47 18.97 13.76 o 8 -3 3 147.97 184.11 18.27 o 10 -3 3 34.75 90.19 26.21 o 11 -3 3 96.91 97.84 33.36 o -12 -2 3 200.44 189.03 27.74 o -11 -2 3 62.42 90.24 19.30 o -10 -2 3 18.59 -8.47 14.67 o -9 -2 3 398.33 377.52 14.30 o -8 -2 3 239.95 192.13 11.99 o -7 -2 3 416.86 466.64 11.95 o -6 -2 3 373.69 378.43 9.76 o -5 -2 3 865.67 915.05 9.84 o -4 -2 3 52.09 58.37 5.70 o -3 -2 3 416.66 386.78 6.86 o -2 -2 3 832.14 814.40 8.89 o -1 -2 3 527.94 594.91 8.02 o 0 -2 3 1334.80 1476.97 22.86 o 1 -2 3 682.08 663.07 7.85 o 2 -2 3 3774.81 3896.56 40.01 o 3 -2 3 54.52 41.09 4.92 o 4 -2 3 556.56 695.14 10.83 o 5 -2 3 160.76 152.28 7.52 o 6 -2 3 519.83 515.66 10.38 o 7 -2 3 89.48 82.09 10.71 o 8 -2 3 262.34 297.00 12.90 o 9 -2 3 23.88 22.03 13.02 o 10 -2 3 171.43 213.38 15.21 o 11 -2 3 22.39 6.94 19.39 o -12 -1 3 81.06 51.67 21.78 o -11 -1 3 244.62 244.01 16.78 o -10 -1 3 180.28 187.38 15.13 o -9 -1 3 561.12 543.73 13.72 o -8 -1 3 325.59 312.62 11.90 o -7 -1 3 337.57 289.97 9.84 o -6 -1 3 128.56 101.64 8.97 o -5 -1 3 543.62 436.09 7.32 o -4 -1 3 268.22 248.26 5.66 o -3 -1 3 2521.86 2521.32 24.80 o -2 -1 3 12.09 4.38 3.35 o -1 -1 3 1196.27 1228.87 16.58 o 0 -1 3 130.08 124.75 3.22 o 1 -1 3 228.74 187.25 5.29 o 2 -1 3 1004.89 954.94 18.77 o 3 -1 3 2560.65 2569.15 43.86 o 4 -1 3 520.33 558.70 9.42 o 5 -1 3 1817.52 1843.54 19.51 o 6 -1 3 8.46 1.78 7.48 o 7 -1 3 1329.79 1345.28 15.29 o 8 -1 3 979.66 1006.53 15.46 o 9 -1 3 195.19 197.34 15.34 o 10 -1 3 30.36 27.65 15.13 o 11 -1 3 432.41 395.46 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