#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/36/2103648.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_2103648_Fobs loop_ _publ_author_name 'Saraswathi, N. T.' 'Manoj, N.' 'Vijayan, M.' _publ_section_title ; X-ray studies on crystalline complexes involving amino acids and peptides. XXXVII. Novel aggregation patterns and effect of chirality in the complexes of DL- and L-lysine with glutaric acid ; _journal_issue 3 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 366 _journal_page_last 371 _journal_volume 57 _journal_year 2001 _space_group_IT_number 144 _symmetry_space_group_name_Hall 'P 31' _symmetry_space_group_name_H-M 'P 31' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _cell_length_a 9.0440 _cell_length_b 9.0440 _cell_length_c 14.9430 _exptl_crystal_F_000 450.00 _reflns_d_resolution_high .7959 _[local]_cod_data_source_file de0009IIsup3.hkl _[local]_cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' L Lysine and Glutaric acid' _shelx_refln_list_code 4 _shelx_F_calc_maximum 74.72 _shelx_F_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z+1/3' '-x+y, -x, z+2/3' 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 0 1 0 1059.60 996.88 21.22 o -1 2 0 1441.36 1268.00 10.80 o 0 2 0 1448.71 1444.51 16.34 o -2 3 0 440.97 387.26 2.02 o -1 3 0 446.72 390.63 2.02 o 0 3 0 373.98 372.36 2.72 o -3 4 0 500.60 484.92 2.76 o -2 4 0 559.83 519.71 2.76 o -1 4 0 131.68 146.80 1.55 o 0 4 0 943.31 950.52 15.18 o -4 5 0 284.51 299.52 2.62 o -3 5 0 52.56 45.56 1.01 o -2 5 0 158.01 157.25 1.83 o -1 5 0 238.89 250.26 2.39 o 0 5 0 144.14 151.10 2.72 o -5 6 0 320.95 313.42 3.08 o -4 6 0 84.68 90.58 1.60 o -3 6 0 102.61 98.67 1.67 o -2 6 0 131.69 127.84 1.91 o -1 6 0 54.78 55.09 1.35 o 0 6 0 9.91 11.59 .35 o -6 7 0 164.48 165.80 2.52 o -5 7 0 99.88 105.61 1.96 o -4 7 0 49.71 45.05 1.16 o -3 7 0 130.44 117.81 2.03 o -2 7 0 29.00 26.89 .78 o -1 7 0 140.90 144.91 2.41 o 0 7 0 8.62 9.76 .35 o -7 8 0 5.17 5.59 .42 o -6 8 0 30.37 32.39 .96 o -5 8 0 135.55 132.84 2.36 o -4 8 0 21.08 27.32 .78 o -3 8 0 14.82 17.22 .62 o -2 8 0 185.20 210.51 2.98 o -1 8 0 78.27 94.64 1.99 o 0 8 0 7.16 6.49 .30 o -8 9 0 9.42 8.83 .42 o -7 9 0 8.95 7.36 .44 o -6 9 0 49.19 60.72 1.63 o -5 9 0 15.87 17.65 .59 o -4 9 0 9.74 16.17 .58 o -3 9 0 56.87 37.66 1.14 o -2 9 0 1.02 .79 .29 o -1 9 0 12.74 17.78 .54 o 0 9 0 1.49 1.25 .20 o -9 10 0 4.39 2.67 .31 o -8 10 0 19.24 16.21 .49 o -7 10 0 14.35 19.81 .61 o -6 10 0 5.30 7.11 .42 o -5 10 0 1.33 .45 .28 o -4 10 0 41.89 17.16 .85 o -3 10 0 40.03 12.81 .75 o -2 10 0 14.27 21.84 .61 o -1 10 0 4.79 5.36 .27 o -7 11 0 11.65 15.60 .47 o -6 11 0 10.49 .14 .49 o -5 11 0 6.72 .13 .31 o -4 11 0 15.16 22.21 .64 o -1 1 1 75.43 66.91 1.20 o 0 1 1 1095.89 1011.41 41.21 o 1 1 1 4529.99 4679.46 24.53 o -3 2 1 1270.57 1179.52 13.17 o -2 2 1 4350.34 4583.69 167.61 o -1 2 1 2665.40 2531.40 16.75 o 0 2 1 5411.85 5226.09 150.64 o 1 2 1 1202.99 1180.90 12.97 o 2 2 1 499.34 492.68 2.78 o -5 3 1 676.27 649.98 3.80 o -4 3 1 423.74 417.81 2.64 o -3 3 1 1414.56 1354.57 18.67 o -2 3 1 463.04 413.41 2.08 o -1 3 1 274.04 249.16 1.67 o 0 3 1 655.77 668.38 5.03 o 1 3 1 1178.33 1186.85 4.44 o 2 3 1 139.25 139.42 1.72 o 3 3 1 109.86 102.92 1.71 o -7 4 1 41.66 41.48 1.11 o -6 4 1 124.27 110.83 1.82 o -5 4 1 53.98 63.50 1.23 o -4 4 1 354.59 329.30 4.63 o -3 4 1 149.58 160.43 1.62 o -2 4 1 676.45 650.48 3.22 o -1 4 1 697.92 700.20 3.34 o 0 4 1 74.93 75.12 1.10 o 1 4 1 31.78 34.08 .93 o 2 4 1 11.55 13.62 .45 o 3 4 1 139.51 135.82 2.18 o 4 4 1 202.81 224.20 3.01 o -9 5 1 70.53 63.06 1.73 o -8 5 1 103.69 115.95 2.20 o -7 5 1 14.08 15.58 .55 o -6 5 1 147.40 163.69 2.27 o -5 5 1 241.05 271.80 7.50 o -4 5 1 7.88 9.38 .35 o -3 5 1 127.40 118.76 1.59 o -2 5 1 345.81 322.84 2.64 o -1 5 1 53.37 51.14 1.10 o 0 5 1 19.49 23.34 .49 o 1 5 1 50.69 55.85 1.36 o 2 5 1 51.60 58.14 1.52 o 3 5 1 18.52 24.50 .74 o 4 5 1 38.90 41.41 1.17 o 5 5 1 6.27 4.84 .44 o -11 6 1 22.94 25.72 15.52 o -10 6 1 14.91 8.49 .53 o -9 6 1 104.75 77.72 2.00 o -8 6 1 138.22 177.30 2.73 o -7 6 1 241.13 279.45 3.28 o -6 6 1 156.77 151.94 5.95 o -5 6 1 109.01 128.23 2.01 o -4 6 1 236.12 240.68 2.62 o -3 6 1 155.42 147.75 2.05 o -2 6 1 133.13 148.06 2.05 o -1 6 1 87.49 76.62 1.55 o 0 6 1 388.37 392.78 4.91 o 1 6 1 10.22 11.07 .51 o 2 6 1 26.01 21.30 .65 o 3 6 1 39.28 50.06 1.48 o 4 6 1 5.11 4.39 .40 o 5 6 1 4.37 4.44 2.48 o -11 7 1 4.54 7.99 .28 o -10 7 1 18.70 4.40 .56 o -9 7 1 1.69 2.33 .35 o -8 7 1 2.32 4.01 .40 o -7 7 1 38.71 42.63 2.24 o -6 7 1 7.53 7.50 .45 o -5 7 1 71.56 54.17 1.44 o -4 7 1 34.53 36.78 1.07 o -3 7 1 29.71 41.56 1.11 o -2 7 1 282.16 283.39 3.23 o -1 7 1 112.24 126.65 2.25 o 0 7 1 14.22 14.97 1.66 o 1 7 1 19.86 23.75 .71 o 2 7 1 5.99 8.60 .45 o 3 7 1 22.20 27.28 .85 o 4 7 1 3.60 5.74 .24 o -10 8 1 .36 .41 .22 o -9 8 1 46.16 55.77 1.39 o -8 8 1 52.94 57.58 1.08 o -7 8 1 33.33 39.49 1.20 o -6 8 1 55.05 56.43 1.60 o -5 8 1 94.05 100.80 2.05 o -4 8 1 251.19 304.79 3.51 o -3 8 1 161.43 198.86 2.83 o -2 8 1 121.27 135.19 2.43 o -1 8 1 65.62 70.76 1.76 o 0 8 1 67.69 76.19 2.04 o 1 8 1 64.57 72.16 1.58 o 2 8 1 10.04 11.17 .45 o -10 9 1 14.56 19.38 .56 o -9 9 1 10.78 16.00 1.24 o -8 9 1 9.86 7.20 .39 o -7 9 1 5.53 6.35 .41 o -6 9 1 40.20 41.36 1.17 o -5 9 1 57.26 49.79 1.47 o -4 9 1 14.81 13.84 .57 o -3 9 1 10.33 4.70 .42 o -2 9 1 27.49 12.73 .53 o -1 9 1 1.13 1.55 .29 o 0 9 1 .18 .11 .20 o 1 9 1 5.81 5.83 2.44 o -9 10 1 2.62 3.74 1.69 o -8 10 1 8.85 9.01 .38 o -7 10 1 5.98 7.18 .39 o -6 10 1 2.98 2.84 .34 o -5 10 1 69.46 32.28 1.01 o -4 10 1 6.51 2.75 .41 o -3 10 1 21.59 6.58 .51 o -2 10 1 2.15 3.80 .30 o -1 10 1 11.24 12.50 .37 o -7 11 1 4.62 5.69 .25 o -6 11 1 4.09 7.60 4.25 o -5 11 1 1.67 .77 .48 o -4 11 1 17.38 17.86 .50 o -1 1 2 340.99 347.10 9.23 o 0 1 2 166.34 152.80 5.79 o 1 1 2 3479.16 3722.62 22.07 o -3 2 2 265.27 231.70 1.61 o -2 2 2 1773.73 1817.85 52.82 o -1 2 2 2802.57 2555.28 17.79 o 0 2 2 1524.41 1458.30 50.88 o 1 2 2 3036.99 3252.83 23.99 o 2 2 2 158.94 142.98 1.53 o -5 3 2 1205.19 1241.80 5.34 o -4 3 2 385.04 399.63 2.58 o -3 3 2 1425.03 1425.40 41.36 o -2 3 2 390.03 350.75 2.00 o -1 3 2 104.00 86.20 1.02 o 0 3 2 894.68 890.52 9.33 o 1 3 2 60.48 60.83 1.03 o 2 3 2 65.69 65.87 1.22 o 3 3 2 85.32 90.15 1.64 o -7 4 2 105.85 134.62 2.22 o -6 4 2 37.78 35.46 .92 o -5 4 2 398.19 418.38 3.20 o -4 4 2 208.72 214.66 7.20 o -3 4 2 57.36 46.44 .90 o -2 4 2 568.11 564.91 2.98 o -1 4 2 172.85 164.15 1.64 o 0 4 2 15.55 11.52 .29 o 1 4 2 149.77 155.79 1.93 o 2 4 2 75.06 83.60 1.58 o 3 4 2 46.50 42.25 1.12 o 4 4 2 27.01 30.53 .88 o -9 5 2 15.14 14.37 .57 o -8 5 2 162.90 170.90 2.68 o -7 5 2 9.30 10.80 .51 o -6 5 2 23.59 25.74 .76 o -5 5 2 406.96 433.64 11.21 o -4 5 2 80.40 88.40 1.45 o -3 5 2 153.74 151.21 1.79 o -2 5 2 367.91 342.80 2.72 o -1 5 2 345.72 348.99 2.83 o 0 5 2 377.94 404.96 3.10 o 1 5 2 4.72 2.27 .31 o 2 5 2 188.12 186.53 2.62 o 3 5 2 86.26 95.30 2.00 o 4 5 2 133.06 163.14 2.56 o 5 5 2 8.15 4.98 .44 o -11 6 2 .39 .59 .18 o -10 6 2 10.19 3.92 .47 o -9 6 2 6.68 4.68 .41 o -8 6 2 29.46 35.05 1.02 o -7 6 2 185.17 188.89 2.76 o -6 6 2 139.35 147.16 6.80 o -5 6 2 24.70 17.21 .53 o -4 6 2 9.44 12.00 .46 o -3 6 2 636.50 597.73 4.19 o -2 6 2 304.86 314.18 3.00 o -1 6 2 369.06 391.11 3.54 o 0 6 2 101.45 100.10 4.28 o 1 6 2 162.36 158.06 2.52 o 2 6 2 4.15 2.33 .39 o 3 6 2 16.90 20.92 .62 o 4 6 2 34.46 34.89 1.05 o 5 6 2 2.91 4.41 .25 o -11 7 2 2.87 3.38 .22 o -10 7 2 24.75 10.54 .68 o -9 7 2 5.16 6.68 .42 o -8 7 2 8.93 11.07 .48 o -7 7 2 4.96 7.12 .66 o -6 7 2 98.65 104.05 2.04 o -5 7 2 25.74 22.49 .67 o -4 7 2 50.14 46.28 1.33 o -3 7 2 72.54 78.29 1.69 o -2 7 2 14.57 11.26 .49 o -1 7 2 25.53 23.96 .71 o 0 7 2 10.51 16.40 .42 o 1 7 2 101.57 103.15 2.08 o 2 7 2 15.95 27.43 .78 o 3 7 2 .69 .45 .23 o 4 7 2 17.77 21.33 .61 o -10 8 2 34.90 46.76 1.06 o -9 8 2 54.98 70.35 1.52 o -8 8 2 39.75 52.14 2.59 o -7 8 2 7.84 8.70 .48 o -6 8 2 25.11 23.21 .68 o -5 8 2 3.25 4.98 .43 o -4 8 2 277.98 304.81 3.51 o -3 8 2 23.66 20.80 .66 o -2 8 2 161.21 171.90 2.63 o -1 8 2 112.01 122.88 2.22 o 0 8 2 25.61 18.15 11.16 o 1 8 2 6.82 7.49 .40 o 2 8 2 4.03 4.94 .36 o -10 9 2 4.45 6.25 .26 o -9 9 2 8.40 11.05 .83 o -8 9 2 12.32 14.44 .52 o -7 9 2 27.10 33.01 .99 o -6 9 2 .09 .45 .44 o -5 9 2 48.44 45.05 1.22 o -4 9 2 15.87 12.38 .56 o -3 9 2 43.33 17.44 .64 o -2 9 2 14.48 5.35 .42 o -1 9 2 29.83 32.76 .93 o 0 9 2 .86 1.68 .18 o 1 9 2 26.61 35.74 18.26 o -9 10 2 .29 .68 .40 o -8 10 2 6.14 3.59 .29 o -7 10 2 9.01 11.01 .42 o -6 10 2 11.35 13.37 .53 o -5 10 2 2.35 .24 .35 o -4 10 2 12.15 3.23 .46 o -3 10 2 3.33 .42 .41 o -2 10 2 27.08 36.34 .96 o -1 10 2 3.91 7.03 .28 o -7 11 2 5.54 6.34 .26 o -6 11 2 3.51 5.65 .26 o -5 11 2 12.49 13.75 .42 o -4 11 2 9.79 12.35 .37 o 0 0 3 2191.70 2155.84 15.35 o -1 1 3 1231.09 1235.59 61.49 o 0 1 3 5583.47 6158.42 424.05 o 1 1 3 322.63 318.03 1.74 o -3 2 3 991.63 971.35 3.71 o -2 2 3 320.78 268.84 12.28 o -1 2 3 414.01 380.35 1.91 o 0 2 3 4062.14 3967.04 253.01 o 1 2 3 964.39 971.31 3.56 o 2 2 3 1524.25 1599.74 5.40 o -5 3 3 363.42 372.95 2.93 o -4 3 3 224.76 217.17 1.96 o -3 3 3 577.50 580.00 20.81 o -2 3 3 1974.26 1923.13 18.50 o -1 3 3 1844.49 1730.43 17.46 o 0 3 3 270.57 265.92 1.38 o 1 3 3 176.38 206.76 1.90 o 2 3 3 358.39 356.23 2.86 o 3 3 3 350.42 341.21 3.22 o -7 4 3 36.14 46.70 1.40 o -6 4 3 145.54 164.55 2.22 o -5 4 3 109.51 126.47 1.79 o -4 4 3 236.96 245.83 8.25 o -3 4 3 36.45 30.93 .81 o -2 4 3 618.49 600.65 3.20 o -1 4 3 20.88 20.95 .58 o 0 4 3 111.45 118.08 1.10 o 1 4 3 421.43 409.82 3.17 o 2 4 3 107.95 108.82 1.85 o 3 4 3 110.35 100.60 1.92 o 4 4 3 41.78 40.60 1.19 o -9 5 3 27.21 31.08 .89 o -8 5 3 50.11 69.89 1.71 o -7 5 3 26.77 24.07 .73 o -6 5 3 20.03 30.67 .95 o -5 5 3 12.27 12.90 1.88 o -4 5 3 90.51 94.59 1.55 o -3 5 3 724.79 737.75 4.17 o -2 5 3 241.17 227.16 2.28 o -1 5 3 90.01 89.53 1.51 o 0 5 3 98.03 102.99 1.21 o 1 5 3 272.40 280.86 2.99 o 2 5 3 33.80 32.32 .93 o 3 5 3 148.69 157.45 2.57 o 4 5 3 5.82 8.27 .47 o 5 5 3 .50 .17 .28 o -11 6 3 2.11 3.17 .23 o -10 6 3 37.73 17.36 .87 o -9 6 3 62.54 66.50 1.70 o -8 6 3 78.14 94.77 2.03 o -7 6 3 .38 .82 .34 o -6 6 3 174.30 178.31 4.35 o 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4.48 2.81 .33 o -10 9 3 11.44 13.71 .40 o -9 9 3 23.70 22.91 1.18 o -8 9 3 11.75 15.89 .52 o -7 9 3 18.63 21.78 .59 o -6 9 3 .54 1.33 .31 o -5 9 3 7.06 8.44 .47 o -4 9 3 1.30 1.11 .32 o -3 9 3 13.44 4.27 .40 o -2 9 3 33.74 6.16 .45 o -1 9 3 48.27 66.27 1.44 o 0 9 3 25.33 25.83 .86 o 1 9 3 .88 1.90 .19 o -9 10 3 6.60 6.32 .26 o -8 10 3 35.20 33.08 .94 o -7 10 3 5.60 3.97 .33 o -6 10 3 21.59 16.59 .57 o -5 10 3 3.87 1.64 .34 o -4 10 3 12.60 3.10 .42 o -3 10 3 .09 .48 .11 o -2 10 3 4.44 7.39 .33 o -1 10 3 21.63 29.95 .70 o -7 11 3 17.05 20.40 .57 o -6 11 3 1.40 2.95 .23 o -5 11 3 .38 .67 .19 o -4 11 3 5.13 7.71 .28 o -1 1 4 310.16 340.29 11.96 o 0 1 4 66.68 53.23 2.01 o 1 1 4 2335.19 2664.92 20.72 o -3 2 4 283.68 284.11 2.01 o -2 2 4 626.48 594.45 17.22 o -1 2 4 984.07 933.02 3.22 o 0 2 4 154.58 139.36 4.78 o 1 2 4 604.55 572.87 2.90 o 2 2 4 719.34 757.57 3.86 o -5 3 4 71.15 61.35 1.28 o -4 3 4 268.99 286.06 2.40 o -3 3 4 98.96 100.36 5.27 o -2 3 4 38.90 35.77 .73 o -1 3 4 1041.36 981.12 3.87 o 0 3 4 4056.22 4264.91 278.06 o 1 3 4 379.67 395.51 2.75 o 2 3 4 29.50 31.00 .91 o 3 3 4 242.54 269.63 2.93 o -7 4 4 26.49 38.23 1.09 o -6 4 4 190.80 206.04 2.55 o -5 4 4 78.06 88.06 1.58 o -4 4 4 86.03 84.66 2.18 o -3 4 4 251.43 230.19 2.08 o -2 4 4 217.85 212.32 2.00 o -1 4 4 892.97 838.04 4.08 o 0 4 4 683.82 697.70 23.53 o 1 4 4 216.84 207.75 2.37 o 2 4 4 355.01 348.68 3.34 o 3 4 4 66.85 67.56 1.64 o 4 4 4 36.78 39.81 1.20 o -9 5 4 1.38 2.24 .35 o -8 5 4 193.14 202.62 2.92 o -7 5 4 29.93 35.27 1.00 o -6 5 4 97.72 118.01 2.03 o -5 5 4 47.27 49.99 2.65 o -4 5 4 18.76 19.74 .54 o -3 5 4 227.96 204.33 2.22 o -2 5 4 184.51 171.33 2.03 o -1 5 4 62.34 62.99 1.30 o 0 5 4 92.90 98.15 1.21 o 1 5 4 134.93 151.78 2.24 o 2 5 4 56.68 49.95 1.44 o 3 5 4 106.28 111.37 2.16 o 4 5 4 42.54 48.48 1.42 o 5 5 4 1.46 .05 .50 o -11 6 4 1.16 1.11 .18 o -10 6 4 13.88 5.32 .56 o -9 6 4 80.68 89.48 1.93 o -8 6 4 45.31 61.62 1.64 o -7 6 4 82.49 94.26 1.99 o -6 6 4 39.83 47.28 2.15 o -5 6 4 .50 .90 .29 o 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11 53.55 65.28 1.61 o -5 5 11 81.29 88.87 4.77 o -4 5 11 29.76 28.76 .83 o -3 5 11 39.43 38.01 1.12 o -2 5 11 15.62 20.81 .64 o -1 5 11 2.93 2.93 .39 o 0 5 11 31.33 39.84 2.37 o 1 5 11 1.09 .67 .32 o 2 5 11 3.85 3.59 .34 o 3 5 11 16.66 28.01 .77 o 4 5 11 15.15 16.72 .46 o -9 6 11 1.00 .85 .16 o -8 6 11 15.67 20.78 .58 o -7 6 11 11.49 15.58 .52 o -6 6 11 12.88 10.21 .59 o -5 6 11 8.02 10.20 .48 o -4 6 11 65.71 81.33 1.80 o -3 6 11 130.44 131.08 2.24 o -2 6 11 30.29 28.83 .90 o -1 6 11 49.91 6.19 .45 o 0 6 11 66.85 42.34 37.13 o 1 6 11 7.13 10.22 .46 o 2 6 11 6.64 8.71 .37 o 3 6 11 4.77 5.88 .24 o -8 7 11 .36 .92 .20 o -7 7 11 31.34 33.69 3.41 o -6 7 11 150.09 142.38 2.07 o -5 7 11 60.32 71.29 1.57 o -4 7 11 18.93 17.15 .54 o -3 7 11 17.38 13.90 .52 o -2 7 11 16.30 1.98 .33 o -1 7 11 10.85 1.14 .30 o 0 7 11 7.44 4.66 2.75 o 1 7 11 5.41 4.42 .31 o -7 8 11 24.80 23.75 .69 o -6 8 11 6.65 7.11 .35 o -5 8 11 5.81 5.77 .36 o -4 8 11 72.50 53.85 1.27 o -3 8 11 20.58 2.31 .31 o -2 8 11 3.93 .38 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