#------------------------------------------------------------------------------ #$Date: 2013-02-22 12:27:16 +0200 (Fri, 22 Feb 2013) $ #$Revision: 74188 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/62/2236214.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_2236214_Fobs loop_ _publ_author_name 'Griesbeck, Axel G.' 'Miara, Claus' 'Neud\"orfl, J\"org-M.' _publ_section_title ; Tris[(6S)-6-hydroxy-4-epi-shikimic acid] monohydrate: an enantiomerically pure hydroxylated shikimic acid derived from methyl shikimate ; _journal_coeditor_code GG2099 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3149 _journal_page_last o3150 _journal_volume 68 _journal_year 2012 _space_group_IT_number 4 _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _cell_angle_alpha 90.000 _cell_angle_beta 91.672 _cell_angle_gamma 90.000 _cell_length_a 11.2561 _cell_length_b 7.7049 _cell_length_c 13.9688 _exptl_crystal_F_000 620.00 _reflns_d_resolution_high 0.7829 _[local]_cod_data_source_file gg2099Isup3.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' miara333 100k .1 .2 .05' _shelx_refln_list_code 4 _shelx_f_calc_maximum 165.88 _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+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 0 404.41 423.44 22.05 o 3 0 0 27516.68 27459.75 700.29 o 4 0 0 877.32 886.01 46.08 o 5 0 0 142.25 173.36 47.95 o 6 0 0 3915.92 3915.45 359.63 o 7 0 0 56.95 95.90 55.33 o 8 0 0 11.85 -55.33 55.33 o 9 0 0 11.65 -11.07 62.71 o 10 0 0 65.48 22.13 51.64 o 11 0 0 1697.71 1925.42 180.74 o 12 0 0 0.42 -29.51 73.77 o 13 0 0 9.96 55.33 92.21 o 14 0 0 5.50 -84.84 99.59 o 1 1 0 557.97 568.12 17.80 o 2 1 0 13430.15 13504.57 248.79 o 3 1 0 181.09 213.48 14.06 o 4 1 0 4196.22 4255.44 92.21 o 5 1 0 1186.03 1253.61 41.55 o 6 1 0 1576.63 1665.26 80.92 o 7 1 0 723.36 798.40 54.59 o 8 1 0 1668.20 1834.63 96.40 o 9 1 0 104.64 129.32 42.98 o 10 1 0 205.76 218.96 55.80 o 11 1 0 62.85 116.19 49.56 o 12 1 0 0.96 -46.93 57.99 o 13 1 0 40.12 -57.14 70.27 o 14 1 0 43.82 82.86 89.30 o 0 2 0 590.61 615.99 36.89 o 1 2 0 1138.84 1122.85 27.68 o 2 2 0 3380.32 3571.18 81.43 o 3 2 0 1437.98 1500.51 42.18 o 4 2 0 1460.93 1483.09 47.58 o 5 2 0 112.74 133.41 31.59 o 6 2 0 198.11 228.06 31.30 o 7 2 0 243.87 313.36 45.59 o 8 2 0 1364.60 1327.27 75.61 o 9 2 0 559.58 550.59 63.86 o 10 2 0 37.16 51.89 38.86 o 11 2 0 164.29 123.13 57.99 o 12 2 0 132.56 139.31 71.78 o 13 2 0 108.53 121.84 80.45 o 14 2 0 145.25 128.07 95.90 o 1 3 0 3363.20 3566.59 71.23 o 2 3 0 265.58 290.49 22.36 o 3 3 0 427.70 422.10 25.72 o 4 3 0 787.88 727.16 31.13 o 5 3 0 391.59 434.57 39.86 o 6 3 0 250.72 280.32 35.14 o 7 3 0 295.70 356.98 49.35 o 8 3 0 71.55 52.56 36.24 o 9 3 0 79.86 46.92 114.34 o 10 3 0 23.34 77.97 70.08 o 11 3 0 433.58 298.48 206.56 o 12 3 0 57.67 164.00 99.59 o 13 3 0 52.72 32.79 80.65 o 0 4 0 663.58 686.07 44.26 o 1 4 0 1602.29 1727.08 47.92 o 2 4 0 88.83 82.84 18.47 o 3 4 0 88.83 102.68 21.83 o 4 4 0 10.83 21.01 29.24 o 5 4 0 1055.98 1115.29 61.25 o 6 4 0 57.72 34.00 29.91 o 7 4 0 119.37 82.10 35.14 o 8 4 0 115.91 144.59 60.86 o 9 4 0 341.40 343.16 60.26 o 10 4 0 294.60 251.51 75.61 o 11 4 0 7.27 12.35 59.31 o 12 4 0 57.87 87.53 67.66 o 1 5 0 36.65 39.70 13.24 o 2 5 0 110.67 112.26 14.29 o 3 5 0 2258.31 2457.59 116.19 o 4 5 0 691.02 731.21 66.16 o 5 5 0 26.82 -7.38 36.89 o 6 5 0 333.99 348.30 46.73 o 7 5 0 223.39 160.32 51.17 o 8 5 0 80.10 98.06 51.17 o 9 5 0 144.75 73.24 61.97 o 10 5 0 55.63 64.66 63.46 o 11 5 0 20.25 59.35 55.80 o 12 5 0 6.09 -55.33 88.52 o 0 6 0 1438.79 1422.30 80.65 o 1 6 0 96.62 93.24 18.30 o 2 6 0 17.58 17.26 15.37 o 3 6 0 113.75 143.33 44.26 o 4 6 0 92.94 129.10 42.97 o 5 6 0 89.72 88.99 41.49 o 6 6 0 131.74 155.52 48.20 o 7 6 0 14.51 164.70 64.55 o 8 6 0 136.16 156.76 54.77 o 9 6 0 38.62 34.67 56.58 o 10 6 0 69.18 15.20 75.10 o 11 6 0 0.10 -31.01 106.97 o 1 7 0 93.26 114.11 40.36 o 2 7 0 162.27 164.27 64.55 o 3 7 0 163.10 200.44 60.26 o 4 7 0 47.32 96.89 59.02 o 5 7 0 166.04 134.92 49.35 o 6 7 0 28.99 0.00 44.11 o 7 7 0 11.82 9.22 78.25 o 8 7 0 255.05 357.06 77.99 o 9 7 0 73.53 107.53 121.72 o 10 7 0 25.29 180.22 92.56 o 0 8 0 5.32 92.21 99.59 o 1 8 0 4.45 51.64 49.56 o 2 8 0 64.44 85.18 66.18 o 3 8 0 115.22 90.74 58.29 o 4 8 0 177.22 285.66 69.60 o 5 8 0 19.65 64.55 57.38 o 6 8 0 115.26 141.41 84.74 o 7 8 0 117.88 65.53 61.25 o 8 8 0 5.13 -78.16 164.14 o 1 9 0 36.75 -32.82 72.32 o 2 9 0 25.34 94.09 76.98 o 3 9 0 96.91 110.66 132.79 o 4 9 0 182.74 164.57 72.05 o 5 9 0 11.80 88.52 95.90 o -14 0 1 76.48 88.52 99.59 o -13 0 1 25.35 -84.84 84.84 o -12 0 1 16.85 -14.75 62.71 o -11 0 1 50.42 18.44 62.71 o -10 0 1 7.26 66.39 59.02 o -9 0 1 387.73 354.10 84.84 o -7 0 1 2606.29 2714.76 151.23 o -6 0 1 567.26 550.49 41.73 o -5 0 1 265.95 234.58 28.34 o -4 0 1 8888.01 9054.58 254.05 o -3 0 1 7552.31 7165.43 203.74 o -2 0 1 2770.34 2491.28 77.73 o -1 0 1 30.99 55.52 6.14 o 1 0 1 989.79 914.77 33.91 o 2 0 1 142.69 267.42 31.35 o 3 0 1 4155.31 4393.41 131.54 o 4 0 1 7098.07 7463.24 218.90 o 5 0 1 132.07 140.89 27.66 o 6 0 1 587.48 578.60 62.71 o 7 0 1 1038.78 1158.20 99.59 o 9 0 1 304.19 420.49 84.84 o 10 0 1 80.10 77.46 84.84 o 11 0 1 9.55 -14.75 95.90 o 12 0 1 135.35 33.20 106.97 o 13 0 1 42.18 162.30 136.48 o 14 0 1 2.58 -29.51 147.54 o -14 1 1 52.66 50.09 99.59 o -13 1 1 226.99 172.13 70.28 o -12 1 1 5.63 13.40 49.35 o -11 1 1 30.90 122.02 57.17 o -10 1 1 587.36 596.04 67.66 o -9 1 1 36.48 45.53 42.42 o -8 1 1 322.23 314.52 42.50 o -7 1 1 2503.39 2815.55 119.89 o -6 1 1 202.04 264.83 26.58 o -5 1 1 465.00 472.10 24.94 o -4 1 1 6462.85 6242.00 138.67 o -3 1 1 5329.19 5129.53 106.35 o -2 1 1 2151.71 2372.57 59.30 o -1 1 1 314.73 313.85 8.86 o 0 1 1 283.60 271.39 7.32 o 1 1 1 511.15 495.79 14.47 o 2 1 1 6435.12 6127.93 128.98 o 3 1 1 2680.52 2813.91 67.36 o 4 1 1 1079.77 1412.02 48.29 o 5 1 1 417.32 439.07 23.37 o 6 1 1 1767.46 1727.40 68.15 o 7 1 1 1064.23 1254.86 79.30 o 8 1 1 615.70 688.77 53.42 o 9 1 1 373.70 392.49 75.61 o 10 1 1 110.02 117.45 48.74 o 11 1 1 143.52 130.94 54.77 o 12 1 1 6.57 -56.93 56.93 o 13 1 1 291.58 256.56 80.65 o 14 1 1 54.31 11.51 83.15 o -14 2 1 31.34 130.85 95.46 o -13 2 1 15.50 75.26 76.41 o -12 2 1 197.89 116.99 67.33 o -11 2 1 111.14 129.10 49.56 o -10 2 1 147.57 62.47 41.49 o -9 2 1 146.71 202.98 47.95 o -8 2 1 300.41 344.74 90.37 o -7 2 1 974.51 1003.43 62.43 o -6 2 1 658.96 679.82 53.42 o -5 2 1 482.50 613.59 37.27 o -4 2 1 872.04 910.89 38.86 o -3 2 1 871.15 861.26 24.97 o -2 2 1 965.52 1049.13 31.55 o -1 2 1 739.00 732.14 22.78 o 0 2 1 1924.49 1986.74 45.67 o 1 2 1 197.31 227.07 9.05 o 2 2 1 1776.57 1682.37 38.38 o 3 2 1 1168.99 1209.31 38.21 o 4 2 1 1701.02 1713.30 48.22 o 5 2 1 1576.36 1606.88 53.77 o 6 2 1 80.21 133.06 29.51 o 7 2 1 249.74 337.42 48.20 o 8 2 1 102.54 178.56 39.12 o 9 2 1 142.80 65.66 38.86 o 10 2 1 203.97 179.62 68.24 o 11 2 1 0.03 -4.49 48.20 o 12 2 1 94.17 -18.44 73.77 o 13 2 1 147.18 139.95 66.16 o 14 2 1 43.48 32.63 100.82 o -13 3 1 25.73 -59.02 61.25 o -12 3 1 84.12 15.20 65.05 o -11 3 1 42.48 22.87 51.39 o -10 3 1 361.25 315.11 57.20 o -9 3 1 44.62 50.74 46.94 o -8 3 1 127.91 108.68 92.21 o -7 3 1 21.37 -34.06 34.06 o -6 3 1 294.78 283.81 42.50 o -5 3 1 585.98 617.47 27.06 o -4 3 1 881.63 864.34 25.83 o -3 3 1 61.90 69.31 17.04 o -2 3 1 913.18 902.53 32.41 o -1 3 1 3198.15 3943.44 122.68 o 0 3 1 2603.36 2644.08 56.97 o 1 3 1 7599.61 7893.96 134.07 o 2 3 1 278.43 310.06 19.66 o 3 3 1 354.65 352.13 18.10 o 4 3 1 654.82 709.76 46.32 o 5 3 1 406.19 437.68 41.49 o 6 3 1 304.34 295.08 41.73 o 7 3 1 31.31 43.82 32.52 o 8 3 1 37.21 21.01 40.20 o 9 3 1 260.74 220.98 53.04 o 10 3 1 186.23 198.97 68.79 o 11 3 1 40.19 20.99 75.50 o 12 3 1 118.36 86.56 81.15 o 13 3 1 46.55 54.62 59.28 o -13 4 1 38.56 -44.26 106.97 o -12 4 1 103.63 101.95 77.99 o -11 4 1 3.21 2.51 66.39 o -10 4 1 27.73 104.99 53.88 o -9 4 1 56.67 46.16 42.98 o -8 4 1 81.59 147.23 45.02 o -7 4 1 275.80 228.17 36.89 o -6 4 1 84.99 71.42 40.57 o -5 4 1 14.66 14.45 30.01 o -4 4 1 1196.48 1165.48 62.43 o -3 4 1 368.56 340.68 28.34 o -2 4 1 36.85 62.46 17.15 o -1 4 1 2603.94 2726.44 73.36 o 0 4 1 1324.67 1301.48 37.95 o 1 4 1 1300.55 1438.42 46.88 o 2 4 1 388.37 385.10 17.85 o 3 4 1 257.99 267.03 48.34 o 4 4 1 444.25 475.27 44.26 o 5 4 1 312.58 294.82 20.72 o 6 4 1 161.89 184.01 35.04 o 7 4 1 47.04 49.18 38.09 o 8 4 1 322.97 454.07 60.26 o 9 4 1 58.08 65.97 45.59 o 10 4 1 52.29 77.71 57.20 o 11 4 1 37.75 66.73 56.67 o 12 4 1 183.28 186.20 97.75 o -12 5 1 65.35 55.33 103.28 o -11 5 1 45.65 9.05 57.20 o -10 5 1 156.44 172.29 79.30 o -9 5 1 22.52 -3.89 46.73 o -8 5 1 421.05 520.08 95.90 o -7 5 1 691.08 687.68 67.21 o -6 5 1 23.62 57.17 40.76 o -5 5 1 10.20 -28.59 64.55 o -4 5 1 311.91 312.26 44.11 o -3 5 1 806.76 841.55 59.31 o -2 5 1 1060.70 998.55 31.03 o -1 5 1 341.20 344.97 39.12 o 0 5 1 777.40 865.42 47.49 o 1 5 1 203.70 204.10 32.75 o 2 5 1 289.51 333.78 29.99 o 3 5 1 485.07 550.75 81.15 o 4 5 1 44.52 81.72 33.61 o 5 5 1 3.73 3.31 36.16 o 6 5 1 61.31 117.17 42.30 o 7 5 1 473.14 481.17 58.64 o 8 5 1 412.53 521.51 59.82 o 9 5 1 3.33 58.22 47.78 o 10 5 1 73.33 89.20 56.67 o 11 5 1 143.88 179.11 75.74 o -11 6 1 65.86 158.61 83.18 o -10 6 1 76.38 -43.37 90.37 o -9 6 1 66.09 66.89 66.47 o -8 6 1 5.03 120.80 60.03 o -7 6 1 174.31 78.93 55.24 o -6 6 1 285.49 247.94 53.88 o -5 6 1 28.48 28.53 40.77 o -4 6 1 173.30 302.98 56.03 o -3 6 1 301.70 309.46 45.14 o -2 6 1 303.12 326.10 45.59 o -1 6 1 107.54 110.72 17.77 o 0 6 1 1022.10 1036.71 50.02 o 1 6 1 9.82 13.09 15.85 o 2 6 1 85.48 123.62 19.72 o 3 6 1 154.83 118.03 42.98 o 4 6 1 143.28 183.61 41.57 o 5 6 1 0.11 -18.33 41.49 o 6 6 1 276.10 330.22 59.99 o 7 6 1 93.74 117.93 46.73 o 8 6 1 86.02 124.56 84.84 o 9 6 1 171.84 103.00 68.79 o 10 6 1 28.96 25.08 58.64 o 11 6 1 45.23 25.82 95.90 o -10 7 1 5.18 -41.74 69.84 o -9 7 1 18.32 -22.87 67.52 o -8 7 1 137.21 171.52 67.81 o -7 7 1 4.69 -9.76 44.11 o -6 7 1 105.62 106.15 70.28 o -5 7 1 13.20 44.95 54.95 o -4 7 1 151.73 121.18 49.71 o -3 7 1 15.97 51.24 47.78 o -2 7 1 24.42 25.08 38.86 o -1 7 1 122.33 154.92 53.11 o 0 7 1 74.51 55.14 49.62 o 1 7 1 48.77 89.18 44.11 o 2 7 1 104.90 82.38 41.57 o 3 7 1 292.79 334.20 60.92 o 4 7 1 35.00 7.85 40.36 o 5 7 1 108.63 129.38 49.62 o 6 7 1 70.07 34.12 56.93 o 7 7 1 148.67 135.78 68.20 o 8 7 1 90.15 206.56 84.84 o 9 7 1 7.93 -38.11 58.29 o 10 7 1 50.39 27.66 90.37 o -8 8 1 183.95 164.14 70.42 o -7 8 1 60.46 33.05 65.05 o -6 8 1 147.91 175.21 86.07 o -5 8 1 23.78 51.11 54.59 o -4 8 1 117.82 214.62 82.99 o -3 8 1 134.57 164.10 68.79 o -2 8 1 104.42 -72.89 72.89 o -1 8 1 14.09 -53.29 60.92 o 0 8 1 83.56 67.55 61.14 o 1 8 1 94.72 85.69 50.81 o 2 8 1 322.76 386.05 73.50 o 3 8 1 59.51 0.55 54.55 o 4 8 1 148.37 162.30 56.67 o 5 8 1 20.42 -9.11 58.29 o 6 8 1 33.51 81.15 61.95 o 7 8 1 235.28 95.90 121.72 o 8 8 1 34.20 17.92 72.67 o -5 9 1 40.11 -0.64 70.08 o -4 9 1 166.30 259.43 97.16 o -3 9 1 48.35 150.72 69.24 o -2 9 1 4.30 75.48 87.11 o -1 9 1 3.49 -103.28 103.28 o 0 9 1 0.52 10.93 69.60 o 1 9 1 1.78 -19.00 64.76 o 2 9 1 36.85 40.57 65.20 o 3 9 1 0.24 56.40 77.75 o 4 9 1 57.06 136.48 140.16 o 5 9 1 43.38 36.89 92.21 o -14 0 2 0.24 11.07 110.66 o -13 0 2 17.22 -55.33 81.15 o -12 0 2 111.82 140.16 84.84 o -11 0 2 12.97 -22.13 66.39 o -10 0 2 18.69 -7.38 70.08 o -9 0 2 735.86 686.07 84.84 o -8 0 2 218.24 320.90 66.39 o -7 0 2 1202.14 1353.69 114.34 o -6 0 2 3.81 5.63 27.66 o -5 0 2 175.04 200.60 24.67 o -4 0 2 405.80 404.82 29.24 o -3 0 2 557.27 507.87 27.29 o -2 0 2 6432.00 5689.60 138.95 o -1 0 2 4438.65 3937.70 79.52 o 0 0 2 64.98 66.01 3.69 o 1 0 2 701.95 687.95 90.37 o 2 0 2 1417.16 1627.17 61.97 o 3 0 2 508.52 508.87 29.91 o 4 0 2 52.74 50.90 18.41 o 5 0 2 369.89 360.80 40.36 o 6 0 2 796.52 788.58 47.95 o 7 0 2 206.84 191.80 51.64 o 8 0 2 279.41 320.90 70.08 o 9 0 2 594.90 501.64 88.52 o 10 0 2 2.04 -14.75 51.64 o 11 0 2 29.44 -51.64 66.39 o 12 0 2 1.31 -14.75 70.08 o 13 0 2 9.65 -33.20 84.84 o 14 0 2 13.76 -40.57 88.52 o -14 1 2 37.27 -24.83 130.94 o -13 1 2 157.66 103.28 65.20 o -12 1 2 16.60 10.87 75.61 o -11 1 2 50.90 56.38 110.66 o -10 1 2 176.20 190.26 46.95 o -9 1 2 54.29 61.78 40.76 o -8 1 2 39.48 80.41 36.83 o -7 1 2 358.24 382.34 47.95 o -6 1 2 2544.91 2677.60 77.91 o -5 1 2 521.46 489.82 26.62 o -4 1 2 1517.48 1469.75 49.15 o -3 1 2 458.23 455.12 15.58 o -2 1 2 1168.92 1168.24 23.13 o -1 1 2 2806.78 2584.25 40.51 o 0 1 2 1309.19 1215.99 24.81 o 1 1 2 1950.72 1932.60 39.46 o 2 1 2 773.60 790.18 23.69 o 3 1 2 526.35 515.66 22.89 o 4 1 2 617.30 602.82 32.61 o 5 1 2 516.08 497.85 28.36 o 6 1 2 1467.09 1528.82 100.43 o 7 1 2 124.19 136.67 29.24 o 8 1 2 616.82 684.59 108.81 o 9 1 2 5.23 1.48 36.83 o 10 1 2 116.19 108.64 42.98 o 11 1 2 3.01 27.30 65.05 o 12 1 2 90.13 94.50 54.03 o 13 1 2 73.51 123.14 67.66 o 14 1 2 72.62 99.18 87.13 o -14 2 2 9.69 28.84 70.84 o -13 2 2 33.64 80.09 79.67 o -12 2 2 3.29 -7.38 63.46 o -11 2 2 102.73 90.51 60.86 o -10 2 2 268.26 294.97 64.55 o -9 2 2 22.65 -9.22 31.30 o -8 2 2 92.10 133.93 37.22 o -7 2 2 423.27 484.80 53.42 o -6 2 2 598.31 567.90 37.95 o -5 2 2 366.48 363.62 27.77 o -4 2 2 623.57 604.31 23.60 o -3 2 2 60.20 77.65 9.58 o -2 2 2 704.90 713.04 23.43 o -1 2 2 1128.90 1189.51 29.88 o 0 2 2 2782.08 2908.12 54.28 o 1 2 2 810.25 821.40 28.42 o 2 2 2 599.65 635.32 21.57 o 3 2 2 48.51 33.27 32.15 o 4 2 2 1416.54 1339.33 39.90 o 5 2 2 410.71 389.98 24.29 o 6 2 2 4.10 18.44 23.47 o 7 2 2 1335.11 1396.67 80.73 o 8 2 2 161.51 195.32 42.98 o 9 2 2 61.29 -36.77 41.57 o 10 2 2 562.59 542.21 94.06 o 11 2 2 16.51 2.21 55.24 o 12 2 2 54.24 57.17 54.77 o 13 2 2 14.07 53.11 73.66 o -13 3 2 79.92 63.55 62.43 o -12 3 2 0.05 59.02 99.59 o -11 3 2 27.42 -24.02 50.77 o -10 3 2 347.35 428.24 68.20 o -9 3 2 225.55 172.22 31.79 o -8 3 2 848.01 794.36 68.24 o -7 3 2 203.82 187.53 27.20 o -6 3 2 386.82 415.91 28.93 o -5 3 2 450.10 413.87 29.74 o -4 3 2 154.01 164.35 13.30 o -3 3 2 3701.67 3683.98 92.78 o -2 3 2 1141.75 1318.62 45.79 o -1 3 2 839.10 880.74 27.27 o 0 3 2 2119.53 2210.90 46.62 o 1 3 2 1725.01 1702.99 45.04 o 2 3 2 2913.01 2969.29 71.34 o 3 3 2 518.42 688.68 55.06 o 4 3 2 1448.80 1404.90 38.47 o 5 3 2 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