#------------------------------------------------------------------------------ #$Date: 2009-05-03 21:56:13 +0300 (Sun, 03 May 2009) $ #$Revision: 691 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2103647.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_2103647_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 9 _symmetry_space_group_name_Hall 'I -2ya' _symmetry_space_group_name_H-M 'I 1 a 1' _cell_angle_alpha 90.000 _cell_angle_beta 93.060 _cell_angle_gamma 90.000 _cell_length_a 10.3980 _cell_length_b 8.6620 _cell_length_c 15.3930 _exptl_crystal_F_000 600.00 _reflns_d_resolution_high .7974 _[local]_cod_data_source_file de0009Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' DL Lysine Glutaric acid complex(I a)' _shelx_refln_list_code 4 _shelx_F_calc_maximum 152.30 _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' 'x+1/2, y+1/2, z+1/2' 'x+1, -y+1/2, z+1/2' 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 3727.38 4081.69 34.14 o 4 0 0 583.72 609.79 5.45 o 6 0 0 2895.20 2944.71 16.10 o 8 0 0 44.87 48.66 1.92 o 10 0 0 175.13 172.95 4.94 o 12 0 0 63.89 59.08 1.83 o 1 1 0 759.46 759.23 3.57 o 3 1 0 1423.46 1450.33 7.40 o 5 1 0 86.56 92.47 2.47 o 7 1 0 93.55 95.93 2.87 o 9 1 0 368.82 360.02 7.83 o 11 1 0 1.05 1.09 1.13 o 0 2 0 4322.43 3683.73 35.87 o 2 2 0 7227.59 7767.95 61.15 o 4 2 0 205.08 264.87 4.18 o 6 2 0 283.90 311.74 5.83 o 8 2 0 480.06 489.10 8.52 o 10 2 0 80.05 83.18 2.67 o 12 2 0 64.64 57.27 1.80 o 1 3 0 406.86 430.55 4.38 o 3 3 0 892.94 981.89 7.79 o 5 3 0 796.01 931.51 9.26 o 7 3 0 339.60 329.02 6.99 o 9 3 0 456.28 481.70 9.06 o 11 3 0 132.75 126.22 3.71 o 0 4 0 917.16 941.71 7.63 o 2 4 0 266.45 248.96 4.34 o 4 4 0 135.37 155.67 4.00 o 6 4 0 408.07 463.48 7.90 o 8 4 0 636.46 689.93 10.85 o 10 4 0 50.81 54.24 2.16 o 12 4 0 .79 1.41 .64 o 1 5 0 56.37 53.78 1.61 o 3 5 0 82.34 118.97 3.30 o 5 5 0 285.10 280.75 6.30 o 7 5 0 504.27 535.86 9.56 o 9 5 0 93.61 99.37 3.01 o 11 5 0 70.69 66.12 2.01 o 0 6 0 37.96 39.78 1.50 o 2 6 0 235.22 254.42 5.85 o 4 6 0 39.48 39.54 1.79 o 6 6 0 1017.35 1056.91 13.15 o 8 6 0 91.96 101.75 2.86 o 10 6 0 .65 1.42 1.18 o 1 7 0 44.53 52.24 1.92 o 3 7 0 307.29 344.04 7.65 o 5 7 0 88.89 100.83 3.04 o 7 7 0 131.17 148.53 4.24 o 9 7 0 18.84 17.03 1.25 o 0 8 0 137.75 139.29 4.43 o 2 8 0 83.18 89.39 2.77 o 4 8 0 131.48 148.30 4.46 o 6 8 0 136.74 128.28 3.84 o 8 8 0 49.33 40.07 1.39 o 1 9 0 152.74 156.58 4.36 o 3 9 0 7.66 8.19 1.15 o 5 9 0 28.89 26.88 1.38 o 7 9 0 1.56 .92 .78 o 0 10 0 29.13 30.05 1.31 o 2 10 0 56.64 59.93 1.91 o 4 10 0 22.15 21.65 1.07 o -12 1 1 154.52 142.50 3.83 o -10 1 1 442.20 414.33 8.40 o -8 1 1 405.22 385.11 7.56 o -6 1 1 494.73 614.14 7.51 o -4 1 1 3022.61 3360.57 13.51 o -2 1 1 23195.14 26450.33 108.89 o 0 1 1 375.46 390.67 3.01 o 2 1 1 7287.01 7588.15 53.53 o 4 1 1 383.19 453.91 5.08 o 6 1 1 365.47 414.90 6.35 o 8 1 1 269.66 259.91 6.36 o 10 1 1 449.66 437.45 8.44 o 12 1 1 53.50 49.11 1.67 o -11 2 1 57.82 52.37 2.06 o -9 2 1 28.13 33.35 1.90 o -7 2 1 289.22 332.09 6.68 o -5 2 1 2391.24 2752.20 14.57 o -3 2 1 978.95 1038.88 7.13 o -1 2 1 2342.47 2637.75 31.68 o 1 2 1 18460.25 19124.00 94.93 o 3 2 1 3683.13 3968.03 14.16 o 5 2 1 553.22 540.75 6.62 o 7 2 1 651.80 664.46 9.23 o 9 2 1 456.34 437.46 8.63 o 11 2 1 2.52 5.04 1.21 o -12 3 1 2.32 .74 1.10 o -10 3 1 292.60 298.85 7.13 o -8 3 1 492.32 501.36 9.04 o -6 3 1 123.90 151.22 4.39 o -4 3 1 1274.90 1316.01 10.03 o -2 3 1 1419.70 1510.47 8.97 o 0 3 1 596.59 579.87 3.60 o 2 3 1 45.51 42.01 1.25 o 4 3 1 1980.91 2072.26 12.62 o 6 3 1 272.01 255.98 5.57 o 8 3 1 276.02 306.62 7.22 o 10 3 1 142.59 135.01 3.83 o 12 3 1 53.05 44.12 1.46 o -11 4 1 15.53 13.49 1.31 o -9 4 1 38.57 39.95 2.14 o -7 4 1 309.49 320.99 7.23 o -5 4 1 68.68 61.50 1.94 o -3 4 1 484.56 516.13 6.46 o -1 4 1 1381.42 1347.24 9.48 o 1 4 1 2440.75 2499.38 12.98 o 3 4 1 1199.75 1398.86 10.68 o 5 4 1 279.22 260.71 5.48 o 7 4 1 490.06 504.87 9.07 o 9 4 1 140.76 149.54 4.59 o 11 4 1 6.86 6.14 1.04 o -10 5 1 32.48 35.89 1.70 o -8 5 1 344.43 402.93 8.28 o -6 5 1 432.47 479.23 8.63 o -4 5 1 591.15 620.94 8.69 o -2 5 1 2096.41 2076.81 14.32 o 0 5 1 100.37 125.77 2.51 o 2 5 1 2011.43 1926.17 13.78 o 4 5 1 328.46 365.76 6.84 o 6 5 1 .64 1.00 1.57 o 8 5 1 381.55 412.85 8.39 o 10 5 1 126.74 123.04 3.56 o -9 6 1 146.49 137.38 3.97 o -7 6 1 299.16 313.28 7.46 o -5 6 1 446.96 457.43 8.83 o -3 6 1 148.75 186.44 5.26 o -1 6 1 96.06 92.55 2.82 o 1 6 1 65.29 67.68 1.96 o 3 6 1 63.18 51.98 1.92 o 5 6 1 185.83 201.02 5.85 o 7 6 1 116.82 115.81 3.45 o 9 6 1 20.09 20.52 1.45 o -8 7 1 263.09 266.49 5.69 o -6 7 1 56.63 61.78 2.30 o -4 7 1 71.81 62.80 2.25 o -2 7 1 2.17 3.53 1.17 o 0 7 1 168.64 165.69 3.89 o 2 7 1 14.34 12.27 1.32 o 4 7 1 329.99 323.49 7.59 o 6 7 1 66.78 84.18 2.69 o 8 7 1 47.37 47.77 1.77 o -7 8 1 29.40 27.40 1.44 o -5 8 1 38.71 40.59 1.87 o -3 8 1 2.03 1.53 1.11 o -1 8 1 122.41 129.40 3.86 o 1 8 1 508.76 496.08 9.20 o 3 8 1 74.09 75.82 2.47 o 5 8 1 99.44 121.28 3.53 o 7 8 1 197.65 176.66 4.39 o -6 9 1 21.59 18.77 1.11 o -4 9 1 1.39 .99 .86 o -2 9 1 11.54 10.99 1.28 o 0 9 1 68.28 65.66 1.85 o 2 9 1 30.03 29.75 1.75 o 4 9 1 5.77 5.58 1.00 o 6 9 1 7.96 7.28 .89 o -5 10 1 29.87 23.62 .89 o -3 10 1 11.82 10.22 1.00 o -1 10 1 108.42 109.31 3.16 o 1 10 1 21.06 18.81 1.11 o 3 10 1 47.78 48.16 1.65 o 5 10 1 17.19 13.76 .85 o -12 0 2 61.94 56.16 1.92 o -10 0 2 195.04 191.27 5.20 o -8 0 2 2.75 4.95 1.28 o -6 0 2 115.74 88.48 2.50 o -4 0 2 6509.87 7231.19 69.46 o -2 0 2 3976.95 3666.47 35.13 o 0 0 2 7953.00 6836.30 79.99 o 2 0 2 660.55 613.85 4.11 o 4 0 2 1207.80 1191.34 7.96 o 6 0 2 4068.61 4102.39 19.69 o 8 0 2 1319.30 1401.12 14.12 o 10 0 2 269.86 261.37 6.82 o 12 0 2 102.98 99.48 2.92 o -11 1 2 247.06 236.49 5.92 o -9 1 2 466.86 426.63 8.53 o -7 1 2 360.50 473.09 7.58 o -5 1 2 3236.82 3633.07 16.26 o -3 1 2 1503.29 1566.66 8.06 o -1 1 2 2599.04 2484.23 26.79 o 1 1 2 1376.54 1197.79 5.47 o 3 1 2 738.37 637.78 5.11 o 5 1 2 756.12 789.08 7.75 o 7 1 2 13.30 7.65 1.24 o 9 1 2 134.88 130.88 3.98 o 11 1 2 66.49 60.21 2.06 o -12 2 2 26.11 22.43 1.39 o -10 2 2 69.64 70.11 2.53 o -8 2 2 203.48 220.88 6.13 o -6 2 2 504.43 593.10 7.82 o -4 2 2 37.47 43.62 1.33 o -2 2 2 3039.20 2921.48 11.12 o 0 2 2 11695.64 11990.95 80.90 o 2 2 2 5164.46 5344.23 52.66 o 4 2 2 204.87 182.76 3.59 o 6 2 2 1921.80 1893.96 14.06 o 8 2 2 303.32 321.30 7.23 o 10 2 2 192.76 201.55 5.86 o 12 2 2 30.12 30.41 1.41 o -11 3 2 11.37 15.30 1.43 o -9 3 2 30.14 33.83 2.13 o -7 3 2 970.25 1026.67 11.78 o -5 3 2 633.82 741.44 8.25 o -3 3 2 260.16 237.26 4.10 o -1 3 2 2354.87 2292.78 10.68 o 1 3 2 3706.26 3621.93 13.52 o 3 3 2 2387.83 2504.45 12.99 o 5 3 2 637.42 673.52 8.10 o 7 3 2 131.89 107.59 3.33 o 9 3 2 299.41 298.53 7.13 o 11 3 2 20.09 17.37 1.37 o -12 4 2 1.79 .77 .93 o -10 4 2 41.32 44.59 2.08 o -8 4 2 37.98 36.60 2.11 o -6 4 2 176.93 199.59 5.44 o -4 4 2 120.33 71.85 2.17 o -2 4 2 1421.17 1409.89 10.04 o 0 4 2 1290.19 1305.80 13.49 o 2 4 2 35.49 31.94 1.19 o 4 4 2 1650.44 1786.90 13.25 o 6 4 2 246.85 280.20 6.45 o 8 4 2 22.24 25.33 1.75 o 10 4 2 4.33 6.05 1.28 o -11 5 2 5.13 1.69 .92 o -9 5 2 24.05 29.45 1.89 o -7 5 2 169.89 184.71 5.11 o -5 5 2 565.56 570.96 8.99 o -3 5 2 533.60 606.21 8.14 o -1 5 2 47.83 65.95 1.86 o 1 5 2 774.93 707.20 8.06 o 3 5 2 56.36 55.88 1.71 o 5 5 2 9.75 9.41 1.29 o 7 5 2 87.18 83.35 2.51 o 9 5 2 51.22 46.95 1.95 o 11 5 2 42.66 38.63 1.31 o -10 6 2 30.80 29.66 1.35 o -8 6 2 159.43 160.17 4.52 o -6 6 2 121.69 116.11 3.85 o -4 6 2 16.08 14.62 1.47 o -2 6 2 436.25 479.13 8.03 o 0 6 2 418.39 412.99 8.30 o 2 6 2 1927.77 1871.01 15.56 o 4 6 2 460.26 476.73 8.61 o 6 6 2 .02 .75 1.48 o 8 6 2 67.88 66.70 2.24 o 10 6 2 36.74 32.31 1.35 o -9 7 2 29.24 24.06 1.35 o -7 7 2 72.38 90.69 2.62 o -5 7 2 72.97 74.47 2.53 o -3 7 2 57.31 59.00 2.18 o -1 7 2 40.60 37.61 1.80 o 1 7 2 409.69 414.25 8.03 o 3 7 2 32.77 27.69 1.74 o 5 7 2 6.15 7.55 1.38 o 7 7 2 29.39 30.31 1.76 o 9 7 2 45.22 42.84 1.44 o -8 8 2 9.08 6.86 .91 o -6 8 2 66.80 80.27 2.54 o -4 8 2 18.52 15.19 1.50 o -2 8 2 56.80 62.50 2.32 o 0 8 2 255.93 259.85 7.76 o 2 8 2 202.01 201.43 5.98 o 4 8 2 45.42 46.20 1.99 o 6 8 2 35.22 39.37 1.72 o 8 8 2 4.30 5.14 .77 o -7 9 2 26.42 26.50 .99 o -5 9 2 37.27 38.57 1.54 o -3 9 2 2.68 2.50 1.03 o -1 9 2 162.09 153.97 4.43 o 1 9 2 60.13 58.51 2.10 o 3 9 2 6.89 7.85 1.03 o 5 9 2 3.08 2.16 .79 o 7 9 2 8.31 8.64 .73 o -4 10 2 17.08 16.69 .97 o -2 10 2 56.31 55.75 1.57 o 0 10 2 41.66 37.65 1.15 o 2 10 2 15.36 10.96 .94 o 4 10 2 13.93 13.22 .87 o -12 1 3 2.60 1.84 1.02 o -10 1 3 4.19 2.60 2.27 o -8 1 3 221.71 232.22 6.15 o -6 1 3 1363.02 1556.09 12.35 o -4 1 3 893.04 861.21 7.02 o -2 1 3 1361.72 1410.66 6.95 o 0 1 3 270.66 209.37 1.86 o 2 1 3 661.05 600.24 4.74 o 4 1 3 259.90 293.99 4.40 o 6 1 3 355.78 403.32 6.45 o 8 1 3 420.00 426.13 8.14 o 10 1 3 51.40 47.39 2.08 o 12 1 3 2.21 1.14 .84 o -11 2 3 14.76 16.58 1.57 o -9 2 3 80.13 77.51 2.50 o -7 2 3 208.81 235.01 5.76 o -5 2 3 222.22 245.35 4.74 o -3 2 3 1649.18 1641.57 9.37 o -1 2 3 8854.49 9281.45 69.25 o 1 2 3 15431.51 15515.97 92.71 o 3 2 3 1530.96 1555.84 9.47 o 5 2 3 92.07 84.62 2.61 o 7 2 3 11.07 17.91 1.36 o 9 2 3 526.63 499.82 9.23 o 11 2 3 101.67 104.00 2.99 o -12 3 3 19.50 14.98 1.17 o -10 3 3 200.17 190.78 5.06 o -8 3 3 526.67 539.36 9.59 o -6 3 3 38.82 40.01 1.68 o -4 3 3 698.31 813.39 8.12 o -2 3 3 397.38 390.18 4.90 o 0 3 3 1039.96 1016.36 13.07 o 2 3 3 8054.45 8332.58 80.09 o 4 3 3 57.55 71.97 2.10 o 6 3 3 125.50 123.03 3.66 o 8 3 3 80.98 70.73 2.31 o 10 3 3 101.91 97.37 2.80 o 12 3 3 18.96 18.38 1.02 o -11 4 3 17.68 19.29 1.33 o -9 4 3 240.20 241.41 6.55 o -7 4 3 1166.43 1195.46 13.67 o -5 4 3 458.17 473.65 7.59 o -3 4 3 174.92 197.44 4.25 o -1 4 3 1370.97 1223.20 9.35 o 1 4 3 553.80 670.18 6.89 o 3 4 3 1966.20 2080.36 13.48 o 5 4 3 535.24 561.76 8.27 o 7 4 3 731.31 690.42 10.62 o 9 4 3 99.06 99.46 2.92 o 11 4 3 59.13 54.86 1.70 o -10 5 3 7.09 10.69 1.23 o -8 5 3 21.43 24.69 1.87 o -6 5 3 366.92 384.26 7.91 o -4 5 3 41.05 50.53 1.76 o -2 5 3 346.82 364.48 6.30 o 0 5 3 251.30 268.14 3.72 o 2 5 3 623.44 631.13 8.07 o 4 5 3 272.78 239.37 5.67 o 6 5 3 127.50 140.48 4.34 o 8 5 3 202.29 229.40 6.39 o 10 5 3 107.93 110.08 3.17 o -9 6 3 122.64 123.24 3.66 o -7 6 3 151.32 159.34 4.74 o -5 6 3 14.48 10.63 1.46 o -3 6 3 191.45 164.88 4.47 o -1 6 3 127.31 111.14 3.48 o 1 6 3 121.84 100.58 3.03 o 3 6 3 126.02 124.97 3.89 o 5 6 3 90.18 86.30 2.64 o 7 6 3 100.25 96.20 3.06 o 9 6 3 .75 1.23 1.28 o -8 7 3 107.45 113.36 3.41 o -6 7 3 53.07 54.99 2.24 o -4 7 3 163.70 157.74 4.83 o -2 7 3 4.12 2.66 1.16 o 0 7 3 470.93 488.18 9.83 o 2 7 3 80.89 86.55 2.56 o 4 7 3 54.87 58.51 2.10 o 6 7 3 26.75 33.88 1.87 o 8 7 3 110.47 128.06 3.42 o -7 8 3 8.13 10.45 1.07 o -5 8 3 38.11 46.45 2.00 o -3 8 3 55.89 56.70 2.21 o -1 8 3 23.40 22.21 1.68 o 1 8 3 7.39 10.45 1.45 o 3 8 3 9.69 8.97 1.34 o 5 8 3 38.15 48.02 1.90 o 7 8 3 88.54 76.00 2.40 o -6 9 3 12.87 10.96 .97 o -4 9 3 93.73 96.56 2.88 o -2 9 3 26.17 31.53 1.70 o 0 9 3 163.58 163.50 3.15 o 2 9 3 134.02 137.68 3.98 o 4 9 3 43.70 43.44 1.63 o 6 9 3 10.14 9.99 .87 o -3 10 3 67.51 62.16 1.95 o -1 10 3 33.78 33.30 1.32 o 1 10 3 18.73 15.99 1.10 o 3 10 3 2.81 2.57 .69 o -12 0 4 28.05 27.36 1.49 o -10 0 4 74.67 85.02 2.70 o -8 0 4 165.81 175.48 4.73 o -6 0 4 1138.20 1201.95 10.85 o -4 0 4 1639.12 1750.69 10.44 o -2 0 4 2043.34 1799.45 8.28 o 0 0 4 2327.27 2008.54 5.63 o 2 0 4 322.56 353.45 3.80 o 4 0 4 1961.99 2117.77 11.92 o 6 0 4 2899.21 2743.26 16.98 o 8 0 4 941.33 920.20 11.99 o 10 0 4 284.95 303.76 7.03 o 12 0 4 15.13 15.91 1.13 o -11 1 4 204.05 196.03 5.39 o -9 1 4 404.24 395.21 8.39 o -7 1 4 52.10 46.76 1.88 o -5 1 4 997.75 1077.36 9.36 o -3 1 4 729.31 801.46 6.51 o -1 1 4 6147.93 5657.00 51.14 o 1 1 4 5156.49 4915.80 47.97 o 3 1 4 4906.56 4700.54 16.13 o 5 1 4 8.06 12.79 .98 o 7 1 4 91.12 85.80 2.55 o 9 1 4 86.27 81.60 2.57 o 11 1 4 56.74 48.79 1.92 o -12 2 4 13.02 13.49 1.28 o -10 2 4 22.81 27.11 2.00 o -8 2 4 2.81 8.01 1.58 o -6 2 4 29.81 44.04 1.70 o -4 2 4 903.04 1046.99 8.93 o -2 2 4 2842.27 2867.42 11.97 o 0 2 4 75.61 71.96 1.37 o 2 2 4 4367.09 4529.56 54.34 o 4 2 4 4624.68 4733.35 19.30 o 6 2 4 188.81 219.25 5.16 o 8 2 4 155.81 158.65 4.50 o 10 2 4 48.95 50.27 2.08 o 12 2 4 12.89 10.34 .88 o -11 3 4 15.49 16.58 1.42 o -9 3 4 58.60 59.35 2.54 o -7 3 4 71.34 85.95 2.46 o -5 3 4 1316.25 1527.88 12.60 o -3 3 4 1281.63 1396.68 10.33 o -1 3 4 4317.81 4114.30 15.63 o 1 3 4 1444.47 1480.71 9.59 o 3 3 4 17.58 17.33 .99 o 5 3 4 250.17 237.94 5.23 o 7 3 4 619.69 633.04 9.93 o 9 3 4 277.18 290.62 7.03 o 11 3 4 30.80 29.11 1.38 o -10 4 4 159.02 156.71 4.36 o -8 4 4 199.25 204.69 5.38 o -6 4 4 153.94 143.68 4.39 o -4 4 4 141.70 131.32 3.47 o -2 4 4 1121.91 1186.46 9.83 o 0 4 4 1427.73 1484.79 15.81 o 2 4 4 385.91 398.92 5.86 o 4 4 4 15.95 16.84 1.17 o 6 4 4 312.88 336.30 7.06 o 8 4 4 131.91 134.89 4.15 o 10 4 4 22.33 22.82 1.49 o -11 5 4 12.92 14.07 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