#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/43/2014329.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_2014329_Fobs loop_ _publ_author_name 'G\"orbitz, Carl Henrik' 'Bruvoll, Marius' 'Dizdarevic, Selma' 'Fimland, Nina' 'Hafizovic, Jasmina' 'Kalfj\/os, Helen Therese' 'Krivokapic, Alexander' 'Vestli, Kristian' _publ_section_title ; L-Isoleucyl-L-serine 0.33-hydrate, L-phenylalanyl-L-serine and L-methionyl-L-serine 0.34-hydrate ; _journal_coeditor_code FG1882 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o22 _journal_page_last o25 _journal_volume 62 _journal_year 2006 _space_group_IT_number 5 _symmetry_space_group_name_Hall 'C 2y' _symmetry_space_group_name_H-M 'C 1 2 1' _cell_angle_alpha 90.000 _cell_angle_beta 100.926 _cell_angle_gamma 90.000 _cell_length_a 16.7905 _cell_length_b 5.0711 _cell_length_c 26.8512 _exptl_crystal_F_000 1035.21 _reflns_d_resolution_high 0.7518 _[local]_cod_data_source_file fg1882MSsup4.hkl _[local]_cod_data_source_block MS #BEGIN Tags that were not found in dictionaries: _shelx_title ' metser in C2' _shelx_refln_list_code 4 _shelx_f_calc_maximum 273.02 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z' 'x+1/2, y+1/2, z' '-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 43.13 66.81 5.73 o 4 0 0 36.37 150.81 26.73 o 6 0 0 2374.17 2260.25 63.95 o 8 0 0 6112.98 5412.96 107.86 o 10 0 0 7783.36 6529.73 253.90 o 12 0 0 475.83 502.07 29.59 o 14 0 0 207.12 251.03 39.13 o 16 0 0 0.10 42.95 92.59 o 18 0 0 725.99 632.83 102.13 o 20 0 0 6.29 -76.36 76.36 o 1 1 0 1502.88 1301.94 24.82 o 3 1 0 27451.37 26863.42 414.25 o 5 1 0 1709.37 1615.01 34.36 o 7 1 0 15707.72 14373.80 255.81 o 9 1 0 2633.75 2431.11 51.54 o 11 1 0 941.65 1178.81 34.36 o 13 1 0 1357.89 1368.47 121.22 o 15 1 0 823.21 1789.28 153.67 o 17 1 0 794.00 666.77 44.23 o 19 1 0 537.64 662.76 64.57 o 0 2 0 13066.26 13028.91 281.58 o 2 2 0 12483.22 11883.51 182.31 o 4 2 0 2143.86 2144.76 39.13 o 6 2 0 600.77 681.51 20.04 o 8 2 0 5422.71 5328.01 101.18 o 10 2 0 689.88 672.92 27.68 o 12 2 0 942.26 957.36 34.36 o 14 2 0 426.78 619.47 32.45 o 16 2 0 157.98 230.03 29.59 o 18 2 0 176.60 348.07 48.20 o 20 2 0 426.98 119.31 104.04 o 1 3 0 3347.94 3286.34 55.36 o 3 3 0 1017.22 922.05 25.77 o 5 3 0 1828.32 2017.81 45.82 o 7 3 0 46.83 91.63 14.32 o 9 3 0 5.24 36.27 15.27 o 11 3 0 60.46 241.49 70.63 o 13 3 0 26.62 132.68 28.63 o 15 3 0 33.08 119.31 27.68 o 17 3 0 115.36 262.49 34.36 o 19 3 0 125.20 84.00 85.90 o 0 4 0 682.25 577.47 26.73 o 2 4 0 1603.47 1594.97 32.45 o 4 4 0 609.65 552.65 22.91 o 6 4 0 53.09 63.95 15.27 o 8 4 0 746.07 776.01 31.50 o 10 4 0 81.42 79.22 21.95 o 12 4 0 172.97 223.35 28.63 o 14 4 0 281.47 281.58 30.54 o 16 4 0 123.79 252.94 35.32 o 1 5 0 507.21 440.98 24.82 o 3 5 0 38.96 70.63 16.23 o 5 5 0 537.16 514.47 25.77 o 7 5 0 213.03 190.90 21.00 o 9 5 0 85.40 118.36 23.86 o 11 5 0 417.42 377.98 40.09 o 13 5 0 619.44 607.06 91.63 o 0 6 0 45.30 44.86 40.09 o 2 6 0 86.79 161.31 29.59 o 4 6 0 622.98 460.07 30.54 o 6 6 0 123.89 151.77 26.73 o 8 6 0 9.88 52.50 33.41 o -20 0 1 165.26 55.36 84.95 o -18 0 1 87.67 333.12 77.31 o -16 0 1 384.57 331.21 44.86 o -14 0 1 27.79 435.25 45.82 o -12 0 1 70.94 118.36 24.82 o -10 0 1 15.84 122.18 18.14 o -8 0 1 3182.77 3215.71 80.18 o -6 0 1 1928.56 2101.81 43.91 o -4 0 1 5643.32 5411.06 148.90 o -2 0 1 1827.11 1509.06 31.50 o 2 0 1 160.97 136.49 8.59 o 4 0 1 3835.36 3325.47 74.45 o 6 0 1 1652.43 1702.83 35.32 o 8 0 1 343.30 337.89 29.59 o 12 0 1 1358.19 1194.08 38.18 o 14 0 1 340.09 836.14 85.90 o 16 0 1 24.74 -20.04 41.04 o 18 0 1 591.25 940.18 108.81 o -21 1 1 103.75 107.86 119.31 o -19 1 1 685.19 758.68 67.54 o -17 1 1 221.45 305.58 34.95 o -15 1 1 3585.82 2982.31 91.63 o -13 1 1 558.58 1187.00 64.91 o -11 1 1 2645.01 2653.51 58.22 o -9 1 1 1720.83 1620.74 40.09 o -7 1 1 7364.14 7272.33 132.68 o -5 1 1 10715.71 9926.79 317.85 o -3 1 1 29862.84 27534.43 424.75 o -1 1 1 17254.12 17226.80 379.89 o 1 1 1 6734.69 5861.58 106.90 o 3 1 1 3221.83 3167.03 52.50 o 5 1 1 7481.19 6440.96 173.72 o 7 1 1 327.12 474.39 29.59 o 9 1 1 1290.95 1498.56 36.27 o 11 1 1 1062.74 1031.81 33.41 o 13 1 1 113.13 527.19 54.88 o 15 1 1 561.24 650.32 64.43 o 17 1 1 66.42 318.71 47.25 o 19 1 1 149.60 348.39 96.40 o -20 2 1 261.95 242.44 93.06 o -18 2 1 284.09 398.39 33.62 o -16 2 1 309.62 263.44 28.63 o -14 2 1 1025.65 820.87 34.36 o -12 2 1 533.42 547.88 28.63 o -10 2 1 835.97 828.51 30.54 o -8 2 1 1005.75 1135.85 32.45 o -6 2 1 6353.78 6120.25 99.27 o -4 2 1 4025.86 3982.17 66.81 o -2 2 1 2933.04 3296.84 53.45 o 0 2 1 3608.31 3713.96 60.13 o 2 2 1 9708.25 10156.82 156.54 o 4 2 1 467.85 581.29 19.09 o 6 2 1 1270.02 1183.58 29.59 o 8 2 1 5145.13 4388.79 84.95 o 10 2 1 442.30 667.19 28.63 o 12 2 1 293.80 381.80 27.68 o 14 2 1 1643.36 1490.93 45.82 o 16 2 1 827.91 770.28 41.04 o 18 2 1 157.28 262.49 35.32 o -19 3 1 6.53 245.31 46.77 o -17 3 1 506.65 451.48 38.18 o -15 3 1 4.28 489.66 32.45 o -13 3 1 484.73 340.76 27.68 o -11 3 1 1174.04 1147.31 35.32 o -9 3 1 134.49 219.53 46.77 o -7 3 1 577.17 534.52 26.73 o -5 3 1 3512.67 3540.24 62.04 o -3 3 1 259.43 230.03 18.14 o -1 3 1 3770.81 3964.03 64.91 o 1 3 1 1319.26 1224.62 24.82 o 3 3 1 312.74 308.30 17.18 o 5 3 1 36.19 52.50 17.18 o 7 3 1 2717.05 2799.55 52.50 o 9 3 1 607.98 617.56 26.73 o 11 3 1 876.42 672.92 29.59 o 13 3 1 101.51 135.54 26.73 o 15 3 1 328.42 444.80 35.32 o 17 3 1 372.69 337.89 36.27 o 19 3 1 109.25 112.63 86.86 o -16 4 1 205.59 316.89 48.68 o -14 4 1 179.82 155.58 24.82 o -12 4 1 86.04 155.58 21.95 o -10 4 1 98.51 119.31 19.09 o -8 4 1 345.52 484.89 39.13 o -6 4 1 1613.39 1597.83 41.04 o -4 4 1 3311.00 3357.93 70.63 o -2 4 1 1515.45 1372.57 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341.71 61.09 o -14 0 2 1036.76 1094.81 58.22 o -12 0 2 425.09 369.39 24.82 o -10 0 2 261.02 554.56 50.59 o -8 0 2 186.83 301.62 30.54 o -6 0 2 11421.16 9909.61 176.58 o -4 0 2 30077.34 24786.43 437.16 o -2 0 2 167.34 65.86 11.45 o 0 0 2 1252.65 532.61 18.14 o 2 0 2 412.79 356.03 16.23 o 4 0 2 13471.88 13440.30 389.44 o 6 0 2 1079.49 1050.90 25.77 o 8 0 2 14.68 36.27 32.45 o 10 0 2 4019.00 3603.23 72.54 o 12 0 2 276.16 525.93 56.32 o 14 0 2 11469.14 10025.10 537.38 o 16 0 2 1049.93 946.86 66.81 o 18 0 2 33.91 99.27 105.95 o -21 1 2 4.11 -51.88 57.52 o -19 1 2 470.49 672.54 65.11 o -17 1 2 258.81 96.40 53.45 o -15 1 2 339.88 493.92 33.88 o -13 1 2 2123.05 2528.12 54.47 o -11 1 2 952.57 1265.67 38.18 o -9 1 2 1131.31 1651.28 59.18 o -7 1 2 569.95 758.83 67.77 o -5 1 2 3888.71 3751.18 70.63 o -3 1 2 4416.92 4727.63 75.41 o -1 1 2 16339.75 15928.68 333.12 o 1 1 2 7469.15 7956.70 144.13 o 3 1 2 5793.99 5349.97 86.86 o 5 1 2 1307.56 1268.53 28.63 o 7 1 2 7543.99 7110.06 131.72 o 9 1 2 1176.65 1114.85 29.59 o 11 1 2 1469.55 1455.61 39.13 o 13 1 2 1417.38 1241.53 53.93 o 15 1 2 25.98 167.39 21.72 o 17 1 2 866.92 721.67 47.77 o 19 1 2 449.14 326.44 88.77 o -20 2 2 124.52 112.14 60.06 o -18 2 2 291.01 197.79 71.59 o -16 2 2 73.48 205.22 25.77 o -14 2 2 82.16 377.98 26.73 o -12 2 2 16.84 65.86 18.14 o -10 2 2 2097.86 2173.39 50.59 o -8 2 2 2733.21 2814.82 59.18 o -6 2 2 2076.24 2190.58 42.95 o -4 2 2 6410.53 6415.19 144.13 o -2 2 2 3441.41 3977.40 70.63 o 0 2 2 2489.35 2305.12 39.13 o 2 2 2 839.14 1030.86 24.82 o 4 2 2 1572.52 1425.07 28.63 o 6 2 2 4236.37 4061.39 78.27 o 8 2 2 991.97 974.54 46.77 o 10 2 2 1314.79 1363.98 39.13 o 12 2 2 1380.51 1159.72 39.13 o 14 2 2 685.98 1108.17 42.00 o 16 2 2 485.10 630.92 39.13 o 18 2 2 411.03 402.27 74.45 o -19 3 2 368.01 465.80 50.59 o -17 3 2 201.61 192.81 46.77 o -15 3 2 1507.75 1227.49 42.95 o -13 3 2 145.63 367.48 34.36 o -11 3 2 313.65 349.35 25.77 o -9 3 2 2127.73 2099.90 49.63 o -7 3 2 245.42 301.62 19.09 o -5 3 2 1571.42 1597.83 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84.95 o 18 0 3 238.38 -23.86 75.41 o -21 1 3 79.31 -47.13 54.62 o -19 1 3 601.43 463.59 55.65 o -17 1 3 28.90 90.71 35.43 o -15 1 3 79.17 142.09 27.68 o -13 1 3 1945.20 1897.97 77.31 o -11 1 3 1731.13 1888.95 46.77 o -9 1 3 6909.19 6474.37 121.22 o -7 1 3 14972.70 13245.58 236.72 o -5 1 3 11317.69 11354.72 202.35 o -3 1 3 483.09 566.97 31.50 o -1 1 3 12645.71 12532.57 171.81 o 1 1 3 2864.31 3211.89 61.09 o 3 1 3 8958.24 9496.31 207.13 o 5 1 3 4072.40 3421.88 75.41 o 7 1 3 1274.29 1533.88 71.59 o 9 1 3 796.36 723.51 24.82 o 11 1 3 2346.46 2096.08 48.68 o 13 1 3 386.03 797.74 122.65 o 15 1 3 889.30 793.87 30.57 o 17 1 3 439.18 626.04 84.47 o 19 1 3 176.50 247.22 93.54 o -20 2 3 167.30 0.49 79.22 o -18 2 3 71.22 21.00 48.68 o -16 2 3 366.29 348.39 28.63 o -14 2 3 1315.62 1144.44 37.23 o -12 2 3 303.83 317.85 26.73 o -10 2 3 1585.07 1696.14 42.95 o -8 2 3 1441.56 1364.93 35.32 o -6 2 3 3824.66 3808.45 64.91 o -4 2 3 3435.50 3382.74 57.27 o -2 2 3 417.79 426.66 12.41 o 0 2 3 1063.52 1176.90 24.82 o 2 2 3 1012.11 1069.04 21.00 o 4 2 3 8935.77 8369.05 144.13 o 6 2 3 1050.21 1314.35 32.45 o 8 2 3 1296.69 1344.89 36.27 o 10 2 3 912.37 895.32 33.41 o 12 2 3 1185.40 1222.71 41.04 o 14 2 3 1812.43 1691.37 49.63 o 16 2 3 29.93 140.16 34.36 o 18 2 3 508.02 453.39 82.09 o 20 2 3 334.32 439.07 97.36 o -19 3 3 174.62 314.03 44.86 o -17 3 3 49.03 105.95 29.59 o -15 3 3 40.88 172.76 24.82 o -13 3 3 1032.35 1022.27 37.23 o -11 3 3 525.06 769.33 35.32 o -9 3 3 1488.69 1197.90 58.22 o -7 3 3 2661.71 2249.75 43.91 o -5 3 3 300.43 249.12 18.14 o -3 3 3 13488.41 13531.93 209.04 o -1 3 3 308.94 335.98 15.27 o 1 3 3 2325.82 2331.84 41.04 o 3 3 3 1084.21 1063.31 28.63 o 5 3 3 376.94 352.21 21.00 o 7 3 3 3551.27 3157.48 58.22 o 11 3 3 10.18 18.14 17.18 o 13 3 3 699.83 797.96 36.27 o 15 3 3 525.27 656.70 37.23 o 17 3 3 110.40 137.45 39.13 o 19 3 3 266.22 427.62 63.00 o -16 4 3 38.23 79.22 27.68 o -14 4 3 325.20 418.07 29.59 o -12 4 3 653.03 681.51 30.54 o -10 4 3 1062.78 935.41 34.36 o -8 4 3 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