#------------------------------------------------------------------------------ #$Date: 2009-05-03 21:56:13 +0300 (Sun, 03 May 2009) $ #$Revision: 691 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2016490.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_2016490_Fobs loop_ _publ_author_name 'G\"orbitz, Carl Henrik' 'Hartviksen, Lars Male' _publ_section_title ; The monohydrates of the four polar dipeptides L-seryl-L-asparagine, L-seryl-L-tyrosine, L-tryptophanyl-L-serine and L-tyrosyl-L-tryptophan ; _journal_coeditor_code GG3137 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o171 _journal_page_last o176 _journal_volume 64 _journal_year 2008 _space_group_IT_number 1 _symmetry_space_group_name_Hall 'P 1' _symmetry_space_group_name_H-M 'P 1' _cell_angle_alpha 115.691 _cell_angle_beta 90.266 _cell_angle_gamma 104.957 _cell_length_a 4.7547 _cell_length_b 7.5121 _cell_length_c 8.5626 _exptl_crystal_F_000 126.00 _reflns_d_resolution_high 0.7493 _[local]_cod_data_source_file gg3137SNsup2.hkl _[local]_cod_data_source_block SN #BEGIN Tags that were not found in dictionaries: _shelx_title ' serasn in P1' _shelx_refln_list_code 4 _shelx_F_calc_maximum 46.85 _shelx_F_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, 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 0 322.74 310.86 7.71 o 2 0 0 37.88 40.00 1.02 o 3 0 0 1.65 1.98 0.09 o 4 0 0 68.43 67.69 1.22 o 5 0 0 56.96 56.11 1.03 o 6 0 0 33.36 32.31 0.89 o -6 1 0 7.39 8.38 0.22 o -5 1 0 28.45 27.98 1.36 o -4 1 0 20.52 20.82 0.32 o -3 1 0 169.61 197.67 4.92 o -2 1 0 1141.87 1131.50 31.43 o -1 1 0 352.90 333.40 8.10 o 0 1 0 115.92 108.95 2.88 o 1 1 0 288.70 294.70 6.71 o 2 1 0 11.83 12.10 0.33 o 3 1 0 155.82 153.37 2.70 o 4 1 0 250.03 248.05 4.36 o 5 1 0 3.42 3.22 0.18 o -6 2 0 2.34 2.31 0.11 o -5 2 0 35.01 33.95 0.51 o -4 2 0 65.93 67.19 0.97 o -3 2 0 39.28 45.72 0.84 o -2 2 0 124.85 133.47 2.41 o -1 2 0 250.66 252.38 4.56 o 0 2 0 54.44 54.12 1.00 o 1 2 0 262.34 258.47 4.67 o 2 2 0 530.68 551.83 13.63 o 3 2 0 39.33 37.90 0.58 o 4 2 0 10.06 9.84 0.18 o 5 2 0 9.75 11.30 0.26 o -6 3 0 3.25 3.58 0.10 o -5 3 0 15.66 14.77 0.27 o -4 3 0 7.92 7.01 0.20 o -3 3 0 14.80 17.40 0.52 o -2 3 0 17.37 16.51 0.31 o -1 3 0 710.98 760.89 13.74 o 0 3 0 116.77 119.91 3.17 o 1 3 0 17.20 17.87 0.46 o 2 3 0 2.84 3.18 0.06 o 3 3 0 32.13 32.09 0.95 o 4 3 0 12.12 11.79 0.22 o 5 3 0 0.27 0.24 0.07 o -6 4 0 13.05 12.11 0.22 o -5 4 0 70.22 65.10 0.95 o -4 4 0 15.98 15.24 0.58 o -3 4 0 200.16 201.86 2.92 o -2 4 0 103.35 113.25 2.06 o -1 4 0 9.61 10.52 0.31 o 0 4 0 9.21 10.84 0.33 o 1 4 0 129.85 128.43 2.43 o 2 4 0 39.83 40.85 0.80 o 3 4 0 34.11 32.47 0.63 o 4 4 0 29.83 28.07 0.83 o -6 5 0 3.99 3.69 0.11 o -5 5 0 42.40 44.89 0.67 o -4 5 0 27.33 26.96 0.50 o -3 5 0 72.12 75.27 1.27 o -2 5 0 65.11 67.69 1.23 o -1 5 0 16.31 18.17 0.53 o 0 5 0 29.71 33.19 0.97 o 1 5 0 203.53 198.44 3.74 o 2 5 0 43.17 39.79 2.58 o 3 5 0 9.31 9.45 0.34 o 4 5 0 21.02 21.54 0.67 o -5 6 0 2.77 3.07 0.16 o -4 6 0 44.07 44.38 1.12 o -3 6 0 71.97 67.19 1.66 o -2 6 0 81.72 79.98 1.03 o -1 6 0 45.16 41.04 0.95 o 0 6 0 8.77 8.05 0.19 o 1 6 0 0.46 0.42 0.05 o 2 6 0 12.13 12.25 0.29 o 3 6 0 12.91 12.72 0.44 o -5 7 0 2.19 2.11 0.15 o -4 7 0 0.43 0.50 0.09 o -3 7 0 14.33 13.64 0.57 o -2 7 0 13.00 12.36 0.26 o -1 7 0 22.57 22.17 0.37 o 0 7 0 49.87 51.24 1.01 o 1 7 0 1.21 1.28 0.09 o 2 7 0 16.10 15.02 0.50 o -4 8 0 2.00 2.12 0.15 o -3 8 0 0.29 0.42 0.07 o -2 8 0 1.16 1.68 0.15 o -1 8 0 21.04 20.44 0.48 o 0 8 0 5.48 4.95 0.26 o 1 8 0 5.69 5.55 0.31 o 1 -9 1 10.96 12.13 0.41 o 2 -9 1 26.33 27.85 0.83 o 3 -9 1 33.41 34.34 1.00 o -1 -8 1 1.21 1.02 0.09 o 0 -8 1 8.33 8.39 0.22 o 1 -8 1 25.30 25.70 0.62 o 2 -8 1 0.43 0.66 0.20 o 3 -8 1 4.03 4.22 0.11 o 4 -8 1 15.84 16.44 0.47 o -2 -7 1 36.85 36.49 1.06 o -1 -7 1 64.74 64.16 1.25 o 0 -7 1 32.40 32.79 0.66 o 1 -7 1 1.04 1.18 0.07 o 2 -7 1 124.61 118.33 1.73 o 3 -7 1 24.75 25.39 0.40 o 4 -7 1 11.59 11.72 0.31 o 5 -7 1 3.52 4.09 0.26 o -3 -6 1 38.76 39.60 1.15 o -2 -6 1 14.50 13.49 0.38 o -1 -6 1 47.39 46.93 0.92 o 0 -6 1 155.03 155.17 2.94 o 1 -6 1 1.75 2.33 0.08 o 2 -6 1 200.29 194.20 2.80 o 3 -6 1 102.81 103.02 1.51 o 4 -6 1 0.01 0.00 0.04 o 5 -6 1 4.14 4.36 0.13 o -4 -5 1 43.00 43.22 1.25 o -3 -5 1 4.70 4.49 0.20 o -2 -5 1 48.20 45.01 0.88 o -1 -5 1 7.13 6.74 0.16 o 0 -5 1 516.06 471.91 12.42 o 1 -5 1 150.36 156.45 4.15 o 2 -5 1 77.90 79.76 2.14 o 3 -5 1 25.64 24.84 0.33 o 4 -5 1 96.40 101.42 1.46 o 5 -5 1 40.75 40.09 0.60 o 6 -5 1 19.35 19.74 0.33 o -4 -4 1 6.18 6.17 0.17 o -3 -4 1 36.65 35.22 0.55 o -2 -4 1 48.50 49.92 0.96 o -1 -4 1 37.66 38.76 0.72 o 0 -4 1 16.99 18.30 0.70 o 1 -4 1 112.29 116.51 3.09 o 2 -4 1 4.99 5.69 0.10 o 3 -4 1 17.74 18.50 0.25 o 4 -4 1 119.19 112.96 1.62 o 5 -4 1 23.75 21.88 0.35 o 6 -4 1 6.82 6.73 0.15 o -5 -3 1 37.61 38.03 0.61 o -4 -3 1 14.20 15.65 0.27 o -3 -3 1 0.78 0.68 0.04 o -2 -3 1 24.44 24.46 0.38 o -1 -3 1 203.66 233.38 4.22 o 0 -3 1 20.51 18.63 0.35 o 1 -3 1 528.51 535.21 9.65 o 2 -3 1 80.61 86.47 2.16 o 3 -3 1 144.69 159.49 4.68 o 4 -3 1 8.83 6.11 0.14 o 5 -3 1 18.31 19.85 0.32 o 6 -3 1 0.58 0.45 0.06 o -5 -2 1 2.34 1.57 0.10 o -4 -2 1 30.86 31.57 0.50 o -3 -2 1 133.48 133.21 1.96 o -2 -2 1 0.11 0.14 0.02 o -1 -2 1 1016.37 1005.38 39.44 o 0 -2 1 326.31 298.59 7.42 o 1 -2 1 84.97 90.00 2.24 o 3 -2 1 59.69 67.16 1.70 o 4 -2 1 88.96 87.20 1.25 o 5 -2 1 1.90 1.83 0.07 o 6 -2 1 8.08 8.47 0.34 o -5 -1 1 86.09 83.94 2.15 o -4 -1 1 12.60 12.57 0.22 o -3 -1 1 240.80 236.68 4.89 o -2 -1 1 29.89 37.18 0.69 o -1 -1 1 308.58 345.32 8.56 o 0 -1 1 448.36 408.00 10.19 o 2 -1 1 28.73 26.06 0.67 o 3 -1 1 63.42 66.95 1.69 o 4 -1 1 97.67 94.93 1.36 o 5 -1 1 65.79 66.81 1.21 o 6 -1 1 16.42 18.75 0.56 o -6 0 1 9.72 9.85 0.34 o -5 0 1 10.75 11.01 0.24 o -4 0 1 52.75 52.92 0.96 o -3 0 1 11.71 10.97 0.31 o -2 0 1 52.48 58.59 1.48 o -1 0 1 1591.92 1447.32 35.82 o 0 0 1 30.67 36.10 0.92 o 1 0 1 739.10 675.29 16.72 o 2 0 1 422.68 425.92 10.55 o 3 0 1 9.82 9.14 0.19 o 4 0 1 20.64 20.19 0.39 o 5 0 1 2.79 3.27 0.44 o -6 1 1 10.21 8.62 0.22 o -5 1 1 0.82 1.06 0.07 o -4 1 1 0.36 0.19 0.03 o -3 1 1 141.10 167.61 4.18 o -2 1 1 78.05 74.75 1.36 o -1 1 1 200.93 184.31 9.12 o 0 1 1 356.01 307.95 7.71 o 1 1 1 46.06 44.88 0.66 o 2 1 1 21.00 20.51 0.54 o 3 1 1 1.52 1.39 0.06 o 4 1 1 24.64 24.74 0.48 o 5 1 1 1.23 1.26 0.08 o -6 2 1 1.31 1.05 0.09 o -5 2 1 60.12 58.73 0.86 o -4 2 1 17.70 17.42 0.27 o -3 2 1 43.57 48.04 0.88 o -2 2 1 70.24 74.81 1.36 o -1 2 1 132.61 148.29 4.38 o 0 2 1 375.12 358.86 6.53 o 1 2 1 86.15 92.70 1.95 o 2 2 1 7.00 6.46 0.21 o 3 2 1 12.30 12.17 0.32 o 4 2 1 27.57 27.86 0.44 o 5 2 1 17.93 19.00 0.40 o -6 3 1 25.38 24.47 0.39 o -5 3 1 54.49 53.40 0.79 o -4 3 1 48.88 49.19 0.72 o -3 3 1 14.74 14.46 0.23 o -2 3 1 80.26 85.30 3.23 o -1 3 1 707.61 689.97 20.79 o 0 3 1 228.74 231.38 6.10 o 1 3 1 153.54 156.80 2.84 o 2 3 1 13.29 13.54 0.19 o 3 3 1 3.62 3.48 0.09 o 4 3 1 19.38 20.33 0.43 o -6 4 1 7.29 6.64 0.47 o -5 4 1 7.57 7.83 0.15 o -4 4 1 58.78 59.76 0.87 o -3 4 1 432.65 435.30 9.76 o -2 4 1 19.84 20.22 0.57 o -1 4 1 50.00 48.81 1.32 o 0 4 1 7.50 6.72 0.22 o 1 4 1 65.76 68.90 1.32 o 2 4 1 114.29 109.46 1.66 o 3 4 1 111.17 106.20 1.97 o 4 4 1 3.69 3.69 0.13 o -5 5 1 20.73 20.47 0.56 o -4 5 1 66.21 64.25 1.59 o -3 5 1 36.81 36.91 0.69 o -2 5 1 31.23 32.20 0.50 o -1 5 1 11.42 11.44 0.25 o 0 5 1 161.69 154.18 2.92 o 1 5 1 246.46 238.39 4.50 o 2 5 1 10.46 10.16 0.24 o 3 5 1 44.08 47.60 1.36 o -5 6 1 2.40 2.27 0.14 o -4 6 1 34.60 36.35 0.94 o -3 6 1 14.39 15.50 0.32 o -2 6 1 26.52 26.26 0.42 o -1 6 1 117.87 102.87 6.36 o 0 6 1 7.87 7.65 0.19 o 1 6 1 3.23 3.28 0.12 o 2 6 1 8.07 8.55 0.22 o -4 7 1 90.20 90.70 2.24 o -3 7 1 25.02 28.20 0.55 o -2 7 1 13.26 13.34 0.24 o -1 7 1 9.82 9.76 0.28 o 0 7 1 25.26 25.75 0.64 o 1 7 1 14.32 14.17 0.33 o -3 8 1 16.87 18.15 0.38 o -2 8 1 1.31 0.95 0.08 o -1 8 1 11.00 11.56 0.49 o 0 8 1 84.74 85.96 2.38 o 0 -9 2 10.58 11.83 0.29 o 1 -9 2 26.59 28.19 0.47 o 2 -9 2 3.50 3.12 0.13 o 3 -9 2 7.85 8.51 0.22 o -1 -8 2 67.25 68.67 1.34 o 0 -8 2 14.27 14.96 0.34 o 1 -8 2 41.89 41.93 0.67 o 2 -8 2 4.73 5.23 0.15 o 3 -8 2 6.55 7.03 0.15 o 4 -8 2 32.91 35.81 0.67 o -2 -7 2 14.82 14.69 0.48 o -1 -7 2 15.59 15.94 0.35 o 0 -7 2 10.07 10.83 0.25 o 1 -7 2 117.49 111.89 1.70 o 2 -7 2 39.71 44.35 0.67 o 3 -7 2 53.98 53.28 0.80 o 4 -7 2 56.24 60.03 1.79 o 5 -7 2 0.33 0.29 0.06 o -3 -6 2 12.84 12.88 0.43 o -2 -6 2 18.28 17.94 0.74 o -1 -6 2 176.27 173.73 3.29 o 0 -6 2 28.94 29.71 0.81 o 1 -6 2 218.75 204.08 5.40 o 2 -6 2 3.04 2.70 0.07 o 3 -6 2 6.29 6.42 0.13 o 4 -6 2 46.85 44.66 0.81 o 5 -6 2 15.08 13.81 0.29 o -4 -5 2 4.55 4.47 0.21 o -3 -5 2 28.30 27.57 0.81 o -2 -5 2 71.03 70.05 1.35 o -1 -5 2 58.80 55.81 1.08 o 0 -5 2 7.06 8.60 0.18 o 1 -5 2 15.16 17.14 0.33 o 2 -5 2 47.38 47.26 0.87 o 3 -5 2 193.48 192.77 2.41 o 4 -5 2 5.61 5.10 0.11 o 5 -5 2 7.10 7.50 0.41 o 6 -5 2 0.89 0.98 0.07 o 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936.52 900.83 22.28 o 0 -1 2 477.01 467.87 11.59 o 1 -1 2 244.36 281.81 6.99 o 2 -1 2 256.97 262.73 6.52 o 3 -1 2 83.83 89.98 1.60 o 4 -1 2 176.27 170.58 2.43 o 5 -1 2 75.74 71.76 2.51 o 6 -1 2 0.43 0.82 0.13 o -5 0 2 35.98 34.63 0.96 o -4 0 2 85.47 87.40 1.73 o -3 0 2 59.86 66.04 1.67 o -1 0 2 329.21 311.69 7.72 o 0 0 2 321.30 320.92 7.96 o 1 0 2 760.75 750.16 18.56 o 2 0 2 187.73 194.04 4.82 o 3 0 2 126.88 125.76 2.22 o 4 0 2 20.79 20.32 0.40 o 5 0 2 24.05 25.28 0.65 o -6 1 2 11.95 11.79 0.38 o -5 1 2 35.02 33.25 0.80 o -4 1 2 36.19 32.34 0.48 o -3 1 2 21.08 23.55 0.62 o -2 1 2 195.30 211.20 5.24 o -1 1 2 342.87 347.90 8.62 o 0 1 2 44.11 42.77 1.07 o 1 1 2 189.93 180.60 4.48 o 2 1 2 43.33 42.38 1.08 o 3 1 2 15.56 14.36 0.29 o 4 1 2 11.66 11.22 0.24 o 5 1 2 9.67 10.00 0.24 o -6 2 2 34.07 32.07 0.62 o -5 2 2 5.85 6.00 0.12 o -4 2 2 104.05 96.84 1.53 o -3 2 2 133.19 131.40 2.51 o -2 2 2 83.93 91.12 1.66 o -1 2 2 230.01 236.33 6.23 o 0 2 2 282.52 295.84 5.34 o 1 2 2 275.11 270.47 4.88 o 2 2 2 2.02 2.83 0.11 o 3 2 2 20.27 21.37 0.34 o 4 2 2 5.40 5.49 0.15 o 5 2 2 3.23 3.25 0.14 o -6 3 2 11.19 10.73 0.30 o -5 3 2 0.48 0.71 0.06 o -4 3 2 4.68 5.21 0.41 o -3 3 2 169.85 166.57 2.41 o -2 3 2 114.79 123.86 2.25 o -1 3 2 29.46 33.78 0.93 o 0 3 2 322.61 331.94 8.75 o 1 3 2 15.30 17.75 0.62 o 2 3 2 3.96 4.64 0.14 o 3 3 2 9.84 9.35 0.22 o 4 3 2 5.56 5.78 0.21 o -6 4 2 1.85 2.04 0.11 o -5 4 2 7.66 8.98 0.60 o -4 4 2 106.99 116.39 2.83 o -3 4 2 57.73 58.75 1.07 o -2 4 2 173.79 175.11 3.96 o -1 4 2 22.51 23.34 0.76 o 0 4 2 128.46 129.41 2.45 o 1 4 2 79.04 72.31 3.09 o 2 4 2 28.87 27.95 0.55 o 3 4 2 35.99 35.55 0.70 o 4 4 2 0.25 0.31 0.07 o -5 5 2 5.42 5.48 0.22 o -4 5 2 49.90 50.30 1.27 o -3 5 2 5.78 5.94 0.15 o -2 5 2 33.46 30.75 0.48 o -1 5 2 9.64 7.86 0.23 o 0 5 2 60.15 55.13 1.20 o 1 5 2 29.16 28.58 0.58 o 2 5 2 26.37 26.24 0.78 o 3 5 2 14.30 13.20 0.45 o -5 6 2 11.45 12.59 0.40 o -4 6 2 3.17 3.60 0.17 o -3 6 2 39.95 43.63 0.82 o -2 6 2 11.74 9.67 0.18 o -1 6 2 39.97 37.48 0.75 o 0 6 2 0.56 0.74 0.06 o 1 6 2 32.25 30.16 0.62 o 2 6 2 26.88 25.83 0.78 o -4 7 2 5.64 6.46 0.25 o -3 7 2 6.88 6.75 0.24 o -2 7 2 8.89 8.59 0.17 o -1 7 2 12.47 11.74 0.41 o 0 7 2 6.41 5.57 0.17 o 1 7 2 9.00 8.72 0.24 o -2 8 2 2.59 2.62 0.17 o -1 8 2 33.58 31.55 0.94 o 0 -9 3 16.59 17.52 0.71 o 1 -9 3 7.20 7.09 0.38 o 2 -9 3 9.02 9.86 0.24 o 3 -9 3 5.37 5.32 0.17 o 4 -9 3 6.70 6.74 0.17 o -2 -8 3 50.40 50.63 1.45 o -1 -8 3 10.35 11.03 0.39 o 0 -8 3 35.97 37.46 0.75 o 1 -8 3 38.29 39.30 0.76 o 2 -8 3 5.64 5.42 0.16 o 3 -8 3 7.31 6.64 0.14 o 4 -8 3 3.31 4.07 0.14 o -3 -7 3 0.75 0.68 0.11 o -2 -7 3 7.59 9.03 0.33 o -1 -7 3 0.78 0.79 0.06 o 0 -7 3 6.25 6.14 0.16 o 1 -7 3 11.57 12.71 0.35 o 2 -7 3 39.91 39.13 1.09 o 3 -7 3 74.62 70.77 1.05 o 4 -7 3 11.07 10.92 0.24 o 5 -7 3 28.42 27.04 0.52 o -3 -6 3 2.03 1.96 0.14 o -2 -6 3 15.12 16.43 0.79 o -1 -6 3 0.46 0.56 0.08 o 0 -6 3 152.84 147.62 2.79 o 1 -6 3 4.69 4.02 0.12 o 2 -6 3 0.93 1.03 0.11 o 3 -6 3 34.94 34.34 0.45 o 4 -6 3 60.47 59.72 1.30 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