#------------------------------------------------------------------------------ #$Date: 2016-12-02 04:09:17 +0200 (Fri, 02 Dec 2016) $ #$Revision: 188819 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/80/2108012.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_2108012 _cell_angle_alpha 90.000 _cell_angle_beta 94.200 _cell_angle_gamma 90.000 _cell_length_a 9.5620 _cell_length_b 5.3010 _cell_length_c 14.5190 _exptl_crystal_F_000 288.00 _reflns_d_resolution_high 0.6494 _cod_data_source_file fx5005leu_120sup3.hkl _cod_data_source_block leu_120 _shelx_title ' leu_mrg in P2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 152.54 _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 0 0 16.29 12.55 4.03 o 1 1 0 5312.34 5801.33 496.89 o 2 1 0 1324.29 1450.33 38.53 o 3 1 0 6258.59 7093.50 93.19 o 4 1 0 258.18 232.54 6.72 o 5 1 0 4189.79 4171.33 48.39 o 6 1 0 1671.82 1667.64 59.14 o 7 1 0 3375.51 4148.03 51.53 o 8 1 0 1832.21 1835.65 25.99 o 9 1 0 493.08 472.24 30.02 o 10 1 0 2004.10 2061.47 35.40 o 11 1 0 1120.77 1031.85 41.67 o 12 1 0 411.46 470.00 58.69 o 13 1 0 248.86 232.09 77.96 o 14 1 0 275.16 72.58 119.63 o 1 2 0 395.62 399.66 6.72 o 3 2 0 2333.92 2637.21 23.75 o 5 2 0 555.68 603.52 12.99 o 7 2 0 372.48 385.32 20.61 o 9 2 0 1066.36 1112.06 30.92 o 11 2 0 265.95 193.11 46.60 o 13 2 0 1670.52 1666.74 92.30 o 1 3 0 90.77 145.17 14.34 o 2 3 0 1543.55 1460.64 19.27 o 4 3 0 197.73 254.49 13.89 o 5 3 0 1231.52 1228.55 22.40 o 7 3 0 76.15 185.94 30.47 o 8 3 0 874.98 752.27 43.91 o 10 3 0 306.17 221.78 62.73 o 11 3 0 913.49 796.18 65.86 o 13 3 0 1187.25 674.31 129.93 o 1 4 0 3277.15 3587.97 52.87 o 3 4 0 532.58 585.60 22.40 o 5 4 0 84.28 146.51 30.92 o 7 4 0 973.44 705.23 96.78 o 9 4 0 1446.43 1316.37 329.32 o 11 4 0 911.93 880.41 140.24 o 1 5 0 505.67 500.02 30.02 o 2 5 0 877.08 844.12 28.68 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81.35 71.24 24.64 o 2 5 2 3994.19 4477.34 49.29 o 3 5 2 1128.15 1147.90 30.92 o 4 5 2 1784.59 1942.74 38.08 o 5 5 2 358.88 271.52 53.77 o 6 5 2 448.16 400.55 82.44 o 7 5 2 2533.24 1802.05 397.87 o 8 5 2 2879.78 1090.55 729.87 o 10 5 2 877.16 2254.58 555.58 o 11 5 2 1303.26 1389.40 826.20 o -9 6 2 28.66 758.99 1049.78 o -7 6 2 292.24 306.02 185.04 o -5 6 2 326.11 476.28 48.39 o -3 6 2 358.31 341.86 35.84 o -1 6 2 725.53 816.34 31.81 o 1 6 2 336.74 327.52 29.12 o 3 6 2 291.77 423.41 39.43 o 5 6 2 69.95 -4.93 52.87 o 7 6 2 1122.62 1323.53 221.78 o -7 7 2 8.42 -124.11 150.10 o -6 7 2 310.78 409.52 111.56 o -5 7 2 194.05 154.13 90.51 o -4 7 2 345.88 293.92 72.58 o -3 7 2 267.08 259.42 59.59 o -2 7 2 733.53 754.96 55.11 o -1 7 2 519.13 463.73 48.84 o 0 7 2 267.67 303.33 51.53 o 1 7 2 692.01 606.66 53.32 o 2 7 2 9.99 -3.14 56.01 o 3 7 2 675.02 638.47 67.66 o 4 7 2 114.77 120.08 75.27 o 5 7 2 322.79 555.58 103.05 o 6 7 2 39.40 -114.25 114.25 o 7 7 2 116.29 232.09 243.74 o -1 8 2 440.61 296.61 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o 2 1 3 1824.01 1461.08 38.08 o 3 1 3 3253.92 3173.08 89.61 o 4 1 3 1095.51 1106.68 16.13 o 5 1 3 2348.96 2441.86 34.05 o 6 1 3 148.87 124.11 29.12 o 7 1 3 2087.91 1994.71 32.71 o 8 1 3 2237.32 2229.49 36.74 o 9 1 3 237.61 204.31 30.02 o 10 1 3 158.69 253.60 33.16 o 11 1 3 513.86 586.05 42.12 o 12 1 3 1185.31 1289.93 56.01 o 13 1 3 6.41 69.90 71.69 o 14 1 3 545.43 580.22 91.40 o -14 2 3 858.91 610.69 115.60 o -13 2 3 631.35 742.86 70.34 o -12 2 3 666.54 768.40 51.08 o -11 2 3 571.22 638.92 38.08 o -10 2 3 97.52 46.60 29.57 o -9 2 3 1220.10 1324.43 29.12 o -8 2 3 633.61 638.47 24.64 o -7 2 3 1357.57 1402.39 28.23 o -6 2 3 852.20 935.97 18.37 o -5 2 3 1942.30 2032.35 22.40 o -4 2 3 47.05 25.09 10.31 o -3 2 3 1070.53 1292.17 18.37 o -2 2 3 1039.52 1099.96 25.54 o -1 2 3 670.92 754.06 14.34 o 0 2 3 925.22 933.28 14.79 o 1 2 3 1399.63 1334.29 25.54 o 2 2 3 4535.90 4647.60 54.21 o 3 2 3 17.25 22.40 8.06 o 4 2 3 1099.07 1128.19 15.23 o 5 2 3 382.93 361.57 19.27 o 6 2 3 1297.48 1428.83 26.43 o 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