#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2013685.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_2013685_Fobs loop_ _publ_author_name 'G\"orbitz, Carl Henrik' _publ_section_title ; Water polymers in L-alanyl-L-methionine hemihydrate ; _journal_issue 12 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o730 _journal_page_last o732 _journal_volume 59 _journal_year 2003 _space_group_IT_number 19 _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 5.0809 _cell_length_b 17.9228 _cell_length_c 24.5005 _exptl_crystal_F_000 984.00 _reflns_d_resolution_high 0.7802 _[local]_cod_data_source_file sk1679Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' am in P2(1)2(1)2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 192.60 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_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 12034.94 11738.07 802.09 o 4 0 0 294.16 253.40 39.59 o 1 1 0 3390.53 2853.01 148.01 o 2 1 0 9342.55 8855.67 419.83 o 3 1 0 171.88 164.88 8.82 o 4 1 0 165.54 171.22 26.49 o 5 1 0 334.48 328.69 37.40 o 6 1 0 244.06 153.01 62.92 o 0 2 0 416.49 395.23 35.64 o 1 2 0 1216.19 1011.26 59.86 o 2 2 0 1635.42 1438.71 79.01 o 3 2 0 1052.68 945.88 40.94 o 4 2 0 49.60 44.51 23.88 o 5 2 0 87.26 87.26 42.52 o 6 2 0 36.32 -33.53 53.12 o 1 3 0 1484.01 1376.21 59.35 o 2 3 0 217.75 232.88 13.29 o 3 3 0 70.01 68.86 10.08 o 4 3 0 1304.81 1174.24 45.65 o 5 3 0 443.13 366.82 50.90 o 6 3 0 14.40 -22.52 51.31 o 0 4 0 4088.58 4141.32 346.96 o 1 4 0 4577.85 4364.93 232.69 o 2 4 0 1489.20 1405.31 67.27 o 3 4 0 2936.55 2561.15 172.35 o 4 4 0 88.43 107.42 27.15 o 5 4 0 21.23 57.77 41.00 o 6 4 0 15.28 -5.66 51.41 o 1 5 0 430.67 422.76 25.30 o 2 5 0 3330.85 3235.52 144.61 o 3 5 0 2535.36 2406.28 127.60 o 4 5 0 24.90 -8.08 29.29 o 5 5 0 36.62 34.84 40.80 o 6 5 0 62.10 49.19 53.02 o 0 6 0 208.69 271.26 27.16 o 1 6 0 42.21 71.30 5.81 o 2 6 0 1896.81 1762.05 93.58 o 3 6 0 519.26 521.26 54.03 o 4 6 0 117.78 97.09 26.92 o 5 6 0 539.78 565.98 60.40 o 6 6 0 4.08 -12.73 51.31 o 1 7 0 1454.46 1522.98 62.79 o 2 7 0 918.44 905.44 43.81 o 3 7 0 40.89 57.17 21.10 o 4 7 0 107.63 101.96 26.90 o 5 7 0 66.86 39.59 40.40 o 6 7 0 165.03 190.68 56.56 o 0 8 0 368.54 364.77 22.19 o 1 8 0 129.08 148.53 7.49 o 2 8 0 61.03 73.67 9.37 o 3 8 0 337.96 521.44 55.75 o 4 8 0 259.89 306.07 72.11 o 5 8 0 69.53 81.71 42.62 o 1 9 0 497.25 520.05 24.52 o 2 9 0 1218.82 1332.66 98.97 o 3 9 0 0.25 18.79 34.34 o 4 9 0 8.11 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0 337.48 362.78 52.01 o 4 16 0 34.75 16.47 35.65 o 1 17 0 0.01 -11.72 28.28 o 2 17 0 3.77 27.98 34.54 o 3 17 0 133.02 129.78 47.57 o 4 17 0 13.66 -10.64 26.80 o 1 18 0 3.84 -1.11 29.89 o 2 18 0 137.19 95.54 39.49 o 3 18 0 849.68 946.64 72.01 o 1 19 0 228.23 221.38 36.86 o 2 19 0 40.74 25.65 38.78 o 3 19 0 112.60 57.47 48.18 o 1 20 0 1.86 -2.42 33.03 o 2 20 0 124.32 170.48 44.03 o 1 21 0 44.79 29.49 35.15 o 1 0 1 16274.58 14727.29 691.72 o 2 0 1 1028.77 782.66 79.48 o 3 0 1 607.49 559.82 21.89 o 4 0 1 1270.64 1190.36 33.97 o 5 0 1 48.70 40.83 33.13 o -6 1 1 46.94 8.79 57.37 o -5 1 1 1436.78 1381.17 55.52 o -4 1 1 717.37 679.49 30.82 o -3 1 1 1197.25 1277.13 61.13 o -2 1 1 162.81 184.56 8.96 o -1 1 1 1224.01 1048.62 77.49 o 0 1 1 5.03 -0.25 1.67 o 1 1 1 1192.54 1076.60 84.49 o 2 1 1 159.35 156.76 18.55 o 3 1 1 1205.60 1221.56 106.50 o 4 1 1 723.70 585.85 136.96 o 5 1 1 1424.52 1407.67 55.99 o 6 1 1 44.13 53.43 59.18 o -6 2 1 49.72 50.90 57.06 o -5 2 1 169.73 123.16 34.48 o -4 2 1 603.24 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298.67 290.75 30.04 o 5 4 1 146.84 116.85 42.12 o 6 4 1 199.72 207.24 57.67 o -6 5 1 41.77 -12.12 50.50 o -5 5 1 140.24 85.85 45.85 o -4 5 1 20.01 -0.79 25.03 o -3 5 1 1603.17 1717.02 87.46 o -2 5 1 788.78 787.96 28.11 o -1 5 1 604.46 637.84 22.60 o 0 5 1 15.18 11.44 3.73 o 1 5 1 577.70 621.16 48.41 o 2 5 1 779.37 793.42 45.12 o 3 5 1 1603.38 1650.85 125.11 o 4 5 1 20.57 37.27 30.60 o 5 5 1 141.60 127.36 41.81 o 6 5 1 41.15 24.64 51.21 o -6 6 1 228.17 237.14 59.08 o -5 6 1 39.75 43.83 44.34 o -4 6 1 272.84 304.97 76.00 o -3 6 1 1299.65 1184.03 102.23 o -2 6 1 1107.99 1145.64 29.94 o -1 6 1 3557.72 3459.40 250.66 o 0 6 1 2204.30 2107.62 111.38 o 1 6 1 3626.54 3532.64 190.98 o 2 6 1 1100.59 1099.48 58.13 o 3 6 1 1296.27 1147.82 62.74 o 4 6 1 280.79 272.08 37.57 o 5 6 1 40.80 59.28 39.89 o 6 6 1 231.20 216.74 57.06 o -6 7 1 86.22 115.84 55.24 o -5 7 1 70.71 56.36 45.45 o -4 7 1 519.36 512.90 48.43 o -3 7 1 691.93 799.38 58.17 o -2 7 1 2598.84 2664.22 100.47 o -1 7 1 3301.88 3665.06 243.78 o 0 7 1 2855.38 2733.64 133.35 o 1 7 1 3334.35 3457.22 163.59 o 2 7 1 2617.43 2642.00 120.39 o 3 7 1 706.79 635.81 70.90 o 4 7 1 512.51 575.57 66.96 o 5 7 1 72.65 90.19 39.69 o 6 7 1 88.94 119.38 54.13 o -5 8 1 494.55 509.32 55.75 o -4 8 1 20.40 22.79 25.19 o -3 8 1 1374.30 1644.62 66.86 o -2 8 1 1450.76 1536.86 75.70 o -1 8 1 1564.20 1662.28 87.13 o 0 8 1 4736.63 4213.62 187.87 o 1 8 1 1576.56 1627.47 78.91 o 2 8 1 1455.91 1482.07 79.75 o 3 8 1 1392.35 1321.61 165.18 o 4 8 1 20.04 12.85 25.64 o 5 8 1 486.46 489.73 57.77 o -5 9 1 62.55 72.72 45.65 o -4 9 1 68.21 70.66 31.36 o -3 9 1 39.27 43.93 35.75 o -2 9 1 1706.41 1957.91 79.08 o -1 9 1 541.54 544.43 28.54 o 0 9 1 85.09 89.51 6.80 o 1 9 1 541.56 560.93 28.95 o 2 9 1 1727.72 1878.78 121.66 o 3 9 1 38.79 34.22 16.25 o 4 9 1 72.18 83.19 26.85 o 5 9 1 62.54 57.67 39.19 o -5 10 1 144.33 152.10 48.07 o -4 10 1 741.71 865.99 143.67 o -3 10 1 235.97 224.72 42.52 o -2 10 1 1741.84 1810.78 62.08 o -1 10 1 281.57 265.64 10.74 o 0 10 1 896.75 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1313.95 100.50 o -2 4 2 416.43 410.13 18.07 o -1 4 2 1218.10 1362.26 46.55 o 0 4 2 2518.85 2448.72 47.44 o 1 4 2 1219.78 1344.01 69.86 o 2 4 2 401.27 402.17 25.95 o 3 4 2 1470.49 1264.36 66.57 o 4 4 2 360.10 304.20 36.16 o 5 4 2 1390.55 1352.54 70.39 o 6 4 2 211.86 233.50 58.88 o -6 5 2 108.74 151.80 59.79 o -5 5 2 379.72 454.38 57.47 o -4 5 2 265.80 266.81 27.67 o -3 5 2 197.09 211.09 17.67 o -2 5 2 477.70 545.46 22.31 o -1 5 2 3165.17 3577.95 169.15 o 0 5 2 2447.08 2698.45 86.40 o 1 5 2 3191.74 3501.69 186.52 o 2 5 2 467.27 529.54 31.84 o 3 5 2 194.72 200.70 13.51 o 4 5 2 257.41 245.52 35.25 o 5 5 2 376.93 356.42 47.06 o 6 5 2 101.99 96.45 53.93 o -6 6 2 225.70 225.32 61.91 o -5 6 2 83.02 104.63 49.79 o -4 6 2 2333.90 2648.12 94.23 o -3 6 2 180.53 183.55 17.54 o -2 6 2 839.48 816.31 40.08 o -1 6 2 1193.00 1247.30 60.99 o 0 6 2 6182.74 6594.49 202.17 o 1 6 2 1177.93 1218.37 55.68 o 2 6 2 804.94 771.67 36.75 o 3 6 2 194.32 186.71 14.31 o 4 6 2 2333.85 2123.55 64.33 o 5 6 2 81.22 111.50 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