#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2101860.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_2101860_Fobs loop_ _publ_author_name 'Andr\'e, C.' 'Luger, P.' 'Fuhrhop, J.-H.' 'Hahn, F.' _publ_section_title ; Hydrogen-Bonding Schemes of Galactonic Acid Hydrazide and its Hemihydrate ; _journal_issue 3 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 490 _journal_page_last 497 _journal_volume 53 _journal_year 1997 _space_group_IT_number 4 _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _[local]_cod_data_source_file ka00311sup2.hkl _[local]_cod_data_source_block 1 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 88.20 75.97 0.50 o 2 0 0 1.30 0.92 0.08 o 3 0 0 24.88 25.14 0.24 o 4 0 0 39.57 42.33 0.35 o 5 0 0 46.22 45.51 0.42 o 6 0 0 3.30 3.46 0.20 o 1 1 0 470.61 435.63 1.91 o 2 1 0 698.49 671.04 3.02 o 3 1 0 117.39 111.14 1.76 o 4 1 0 11.90 11.23 0.22 o 5 1 0 109.19 107.84 0.76 o 6 1 0 49.67 51.85 0.42 o 0 2 0 268.73 277.14 1.30 o 1 2 0 2181.13 2145.61 11.45 o 2 2 0 171.56 157.31 1.07 o 3 2 0 65.76 61.47 0.44 o 4 2 0 5.32 6.03 0.17 o 5 2 0 45.44 45.18 0.61 o 6 2 0 144.72 151.08 2.06 o 1 3 0 752.81 708.41 4.80 o 2 3 0 672.48 653.18 7.69 o 3 3 0 73.84 73.54 0.72 o 4 3 0 18.12 18.03 1.13 o 5 3 0 16.35 16.29 0.26 o 6 3 0 22.97 25.10 0.38 o 0 4 0 1755.71 1836.72 10.70 o 1 4 0 26.71 25.98 1.33 o 2 4 0 82.34 86.99 1.10 o 3 4 0 429.99 426.28 2.70 o 4 4 0 56.91 52.79 0.41 o 5 4 0 42.51 40.90 0.73 o 6 4 0 47.02 49.18 0.90 o 1 5 0 685.31 665.68 5.16 o 2 5 0 48.39 47.36 0.34 o 3 5 0 373.47 367.75 2.58 o 4 5 0 30.01 31.05 0.33 o 5 5 0 20.52 19.80 0.26 o 6 5 0 1.76 1.92 0.14 o 0 6 0 773.19 784.67 3.91 o 1 6 0 192.20 187.51 2.21 o 2 6 0 101.70 98.55 0.71 o 3 6 0 138.58 136.87 2.05 o 4 6 0 38.78 37.71 0.34 o 5 6 0 2.78 3.10 0.18 o 6 6 0 5.76 6.05 0.17 o 1 7 0 237.41 231.05 1.61 o 2 7 0 172.27 163.48 1.16 o 3 7 0 310.04 311.03 2.21 o 4 7 0 65.40 61.15 0.45 o 5 7 0 15.00 15.25 0.25 o 6 7 0 17.32 18.07 0.21 o 0 8 0 182.57 183.56 1.86 o 1 8 0 37.14 40.53 0.30 o 2 8 0 286.59 291.33 1.97 o 3 8 0 319.37 322.58 2.29 o 4 8 0 23.47 23.91 0.31 o 5 8 0 29.89 29.51 0.38 o 1 9 0 130.68 126.78 1.80 o 2 9 0 20.60 20.99 0.92 o 3 9 0 234.45 230.02 1.63 o 4 9 0 320.22 329.39 2.36 o 5 9 0 20.06 19.78 0.65 o 0 10 0 28.56 29.66 0.35 o 1 10 0 553.83 554.63 4.08 o 2 10 0 258.80 243.16 1.72 o 3 10 0 531.89 530.65 5.04 o 4 10 0 189.99 191.77 1.37 o 5 10 0 3.57 3.80 0.24 o 1 11 0 147.86 143.58 1.01 o 2 11 0 51.15 48.56 0.39 o 3 11 0 426.43 419.99 2.92 o 4 11 0 15.32 14.99 0.33 o 5 11 0 5.27 6.21 0.16 o 0 12 0 11.65 14.08 0.34 o 1 12 0 37.34 39.86 0.34 o 2 12 0 138.26 133.14 0.95 o 3 12 0 64.72 65.84 0.47 o 4 12 0 1.49 1.23 0.15 o 5 12 0 1.24 1.58 0.19 o 1 13 0 85.46 84.53 0.60 o 2 13 0 154.64 154.76 1.22 o 3 13 0 47.31 49.19 0.65 o 4 13 0 3.59 3.24 0.14 o 0 14 0 122.86 123.52 1.24 o 1 14 0 35.57 33.57 0.35 o 2 14 0 46.02 48.01 0.79 o 3 14 0 88.42 89.89 0.66 o 4 14 0 47.01 46.64 0.37 o 1 15 0 36.64 35.35 0.36 o 2 15 0 32.25 32.72 0.70 o 3 15 0 6.61 7.26 0.19 o 4 15 0 6.86 6.32 0.16 o 0 16 0 19.47 19.19 0.37 o 1 16 0 14.52 13.93 0.26 o 2 16 0 15.18 16.32 0.25 o 3 16 0 9.18 8.81 0.24 o 1 17 0 8.68 8.73 0.20 o 2 17 0 19.25 19.30 0.29 o 3 17 0 13.64 14.33 0.22 o 0 18 0 498.25 498.53 4.33 o 1 18 0 31.69 31.72 0.31 o 2 18 0 20.83 22.65 0.25 o 1 19 0 41.60 41.98 0.34 o 2 19 0 7.90 7.13 0.16 o 0 20 0 12.88 12.63 0.31 o -6 0 1 0.27 0.13 0.19 o -5 0 1 34.00 33.45 0.51 o -4 0 1 11.56 10.70 0.28 o -3 0 1 455.82 456.17 3.63 o -2 0 1 1920.99 1859.53 6.81 o -1 0 1 226.62 218.15 1.60 o 0 0 1 1487.76 1336.03 4.50 o 1 0 1 3958.70 3960.66 20.62 o 2 0 1 39.62 41.42 0.43 o 3 0 1 150.95 143.78 1.43 o 4 0 1 115.00 110.70 1.11 o 5 0 1 7.94 8.07 0.28 o -6 1 1 13.79 13.29 0.32 o -5 1 1 48.39 51.36 0.58 o -4 1 1 141.28 141.71 1.43 o -3 1 1 6.33 6.46 0.19 o -2 1 1 609.84 567.99 3.35 o -1 1 1 1072.38 993.09 3.86 o 0 1 1 1355.82 1383.67 4.64 o 1 1 1 121.65 112.72 1.13 o 2 1 1 342.89 318.31 2.85 o 3 1 1 134.49 127.32 1.28 o 4 1 1 10.76 10.43 0.28 o 5 1 1 48.31 46.60 0.56 o -6 2 1 43.11 44.48 0.51 o -5 2 1 55.47 55.56 0.58 o -4 2 1 165.85 159.71 1.63 o -3 2 1 61.25 64.50 0.67 o -2 2 1 33.00 31.65 0.33 o -1 2 1 560.39 532.72 2.73 o 0 2 1 908.01 929.97 3.69 o 1 2 1 176.53 173.90 1.72 o 2 2 1 62.09 70.09 0.72 o 3 2 1 226.63 216.85 2.20 o 4 2 1 69.45 70.40 0.77 o 5 2 1 2.19 2.58 0.21 o -6 3 1 10.44 10.54 0.31 o -5 3 1 193.16 199.88 1.99 o -4 3 1 10.50 10.46 0.24 o -3 3 1 24.12 21.52 0.28 o -2 3 1 144.24 146.92 1.48 o -1 3 1 340.06 326.24 2.21 o 0 3 1 171.79 187.02 1.59 o 1 3 1 1195.31 1221.87 5.21 o 2 3 1 217.27 221.53 2.14 o 3 3 1 154.51 151.38 1.50 o 4 3 1 13.75 12.87 0.35 o 5 3 1 100.44 103.72 1.10 o -6 4 1 65.82 68.68 0.72 o -5 4 1 115.80 113.68 1.18 o -4 4 1 129.12 126.30 1.29 o -3 4 1 126.87 124.06 1.25 o -2 4 1 2035.08 2132.62 7.97 o -1 4 1 178.03 185.30 1.75 o 0 4 1 1438.92 1497.96 5.60 o 1 4 1 2076.26 2147.42 7.75 o 2 4 1 130.11 128.45 1.31 o 3 4 1 143.23 142.08 1.39 o 4 4 1 52.57 52.64 0.57 o 5 4 1 6.32 7.28 0.27 o -6 5 1 65.63 67.03 0.70 o -5 5 1 31.72 29.19 0.44 o -4 5 1 67.61 70.08 0.70 o -3 5 1 2.81 3.24 0.18 o -2 5 1 1454.93 1483.97 6.60 o -1 5 1 143.70 151.28 1.44 o 0 5 1 997.12 1009.45 4.62 o 1 5 1 1115.21 1113.28 5.36 o 2 5 1 220.25 225.27 2.24 o 3 5 1 107.72 110.12 1.10 o 4 5 1 84.83 80.27 0.80 o 5 5 1 154.35 159.32 1.58 o -6 6 1 69.90 67.80 0.71 o -5 6 1 32.93 30.78 0.44 o -4 6 1 0.95 1.12 0.19 o -3 6 1 115.87 119.83 1.23 o -2 6 1 419.68 434.90 3.45 o -1 6 1 1962.29 2038.16 7.67 o 0 6 1 102.17 107.18 1.09 o 1 6 1 993.79 1073.61 5.48 o 2 6 1 310.40 321.31 2.84 o 3 6 1 11.69 11.11 0.30 o 4 6 1 140.26 143.13 1.47 o 5 6 1 3.50 3.84 0.25 o -6 7 1 5.36 5.39 0.20 o -5 7 1 22.11 24.62 0.43 o -4 7 1 2.04 2.38 0.21 o -3 7 1 415.69 436.10 4.19 o -2 7 1 5.27 4.17 0.16 o -1 7 1 398.13 424.22 3.28 o 0 7 1 36.84 34.21 0.35 o 1 7 1 265.72 276.90 2.77 o 2 7 1 192.67 205.52 2.05 o 3 7 1 19.95 21.46 0.38 o 4 7 1 211.39 212.46 2.15 o 5 7 1 13.72 15.08 0.30 o -6 8 1 1.43 1.11 0.14 o -5 8 1 57.76 58.84 0.64 o -4 8 1 59.01 59.51 0.63 o -3 8 1 18.53 19.08 0.34 o -2 8 1 102.39 100.50 1.03 o -1 8 1 75.52 72.05 0.71 o 0 8 1 221.87 228.05 2.16 o 1 8 1 62.89 61.11 0.63 o 2 8 1 105.94 102.02 1.01 o 3 8 1 49.37 48.17 0.53 o 4 8 1 38.11 37.38 0.51 o 5 8 1 2.13 2.45 0.17 o -5 9 1 10.23 9.42 0.28 o -4 9 1 160.19 152.57 1.53 o -3 9 1 10.42 10.68 0.31 o -2 9 1 73.91 78.83 0.79 o -1 9 1 123.85 133.81 1.32 o 0 9 1 159.56 171.18 1.72 o 1 9 1 266.75 268.58 2.70 o 2 9 1 11.96 12.90 0.29 o 3 9 1 89.11 86.75 0.84 o 4 9 1 6.93 7.33 0.29 o 5 9 1 19.15 20.44 0.36 o -5 10 1 70.70 72.78 0.77 o -4 10 1 95.36 94.62 0.96 o -3 10 1 219.65 212.11 2.12 o -2 10 1 150.33 160.61 1.61 o -1 10 1 182.35 181.79 1.81 o 0 10 1 172.76 171.08 1.73 o 1 10 1 9.82 11.04 0.26 o 2 10 1 183.22 185.88 1.89 o 3 10 1 145.21 146.73 1.45 o 4 10 1 52.16 52.75 0.55 o 5 10 1 7.77 7.07 0.23 o -5 11 1 26.77 26.13 0.41 o -4 11 1 27.11 28.01 0.44 o -3 11 1 230.03 216.32 2.18 o -2 11 1 62.32 66.82 0.67 o -1 11 1 3.74 3.71 0.22 o 0 11 1 31.80 33.02 0.38 o 1 11 1 64.92 63.80 0.64 o 2 11 1 56.39 52.33 0.53 o 3 11 1 23.45 23.26 0.44 o 4 11 1 133.47 134.99 1.38 o -5 12 1 31.50 33.21 0.42 o -4 12 1 14.41 15.21 0.36 o -3 12 1 109.90 110.71 1.16 o -2 12 1 114.13 115.32 1.13 o -1 12 1 41.61 44.27 0.48 o 0 12 1 11.04 11.57 0.30 o 1 12 1 40.38 39.52 0.52 o 2 12 1 196.66 198.94 2.07 o 3 12 1 40.58 41.24 0.51 o 4 12 1 23.49 24.13 0.36 o -5 13 1 20.70 21.09 0.32 o -4 13 1 29.95 30.40 0.47 o -3 13 1 5.88 6.97 0.29 o -2 13 1 170.87 169.14 1.70 o -1 13 1 61.41 62.63 0.67 o 0 13 1 133.67 134.62 1.32 o 1 13 1 21.05 22.22 0.41 o 2 13 1 50.65 49.15 0.58 o 3 13 1 17.70 16.56 0.35 o 4 13 1 4.58 5.26 0.21 o -4 14 1 29.94 31.21 0.43 o -3 14 1 213.43 206.93 2.11 o -2 14 1 290.31 290.47 2.95 o -1 14 1 21.80 23.20 0.43 o 0 14 1 64.91 64.52 0.63 o 1 14 1 302.50 288.96 2.93 o 2 14 1 107.47 107.04 1.10 o 3 14 1 9.72 8.54 0.26 o 4 14 1 4.61 5.05 0.18 o -4 15 1 1.12 1.17 0.16 o -3 15 1 7.17 7.37 0.28 o -2 15 1 26.13 26.84 0.44 o -1 15 1 12.62 12.45 0.29 o 0 15 1 24.54 25.90 0.44 o 1 15 1 47.49 42.47 0.52 o 2 15 1 48.51 47.18 0.57 o 3 15 1 117.72 121.03 1.18 o -4 16 1 25.43 26.85 0.35 o -3 16 1 113.67 114.30 1.18 o -2 16 1 37.92 37.69 0.49 o -1 16 1 67.72 66.81 0.73 o 0 16 1 46.71 45.51 0.51 o 1 16 1 58.77 58.77 0.64 o 2 16 1 35.73 35.79 0.46 o 3 16 1 3.62 4.25 0.20 o -3 17 1 0.85 0.53 0.16 o -2 17 1 27.79 28.07 0.45 o -1 17 1 47.21 49.93 0.55 o 0 17 1 47.21 47.05 0.55 o 1 17 1 10.02 9.28 0.26 o 2 17 1 12.73 11.82 0.28 o -3 18 1 14.63 13.44 0.25 o -2 18 1 37.76 38.47 0.44 o -1 18 1 13.24 12.62 0.31 o 0 18 1 57.27 54.53 0.56 o 1 18 1 36.38 35.75 0.46 o 2 18 1 13.12 13.62 0.28 o -2 19 1 11.23 10.96 0.22 o -1 19 1 40.66 37.97 0.41 o 0 19 1 46.42 45.04 0.46 o 1 19 1 4.66 4.38 0.19 o -6 0 2 8.35 8.68 0.25 o -5 0 2 20.72 19.61 0.36 o -4 0 2 194.67 189.28 1.97 o -3 0 2 38.44 40.79 0.41 o -2 0 2 777.18 735.67 4.50 o -1 0 2 461.19 443.91 3.15 o 0 0 2 106.76 111.41 1.15 o 1 0 2 161.98 154.10 1.56 o 2 0 2 55.72 55.24 0.57 o 3 0 2 235.09 238.66 2.38 o 4 0 2 27.00 28.15 0.44 o 5 0 2 41.10 41.78 0.46 o -6 1 2 18.50 18.93 0.38 o -5 1 2 153.89 152.38 1.55 o -4 1 2 178.73 175.15 1.73 o -3 1 2 68.81 70.67 0.73 o -2 1 2 38.03 34.95 0.34 o -1 1 2 231.52 225.48 2.20 o 0 1 2 571.46 550.49 3.64 o 1 1 2 162.24 156.53 1.57 o 2 1 2 98.32 96.30 0.99 o 3 1 2 139.24 140.62 1.43 o 4 1 2 82.10 85.02 0.87 o 5 1 2 23.99 24.39 0.36 o -6 2 2 26.79 28.44 0.44 o -5 2 2 210.88 212.59 2.15 o -4 2 2 12.16 12.17 0.31 o -3 2 2 161.32 155.86 1.59 o -2 2 2 24.12 26.99 0.28 o -1 2 2 191.46 204.20 1.88 o 0 2 2 280.44 276.88 2.58 o 1 2 2 62.25 61.78 0.63 o 2 2 2 304.50 299.56 2.98 o 3 2 2 69.80 68.15 0.69 o 4 2 2 52.27 54.40 0.58 o 5 2 2 0.33 0.40 0.15 o -6 3 2 3.53 4.23 0.24 o -5 3 2 111.57 109.06 1.11 o -4 3 2 120.47 121.84 1.21 o -3 3 2 208.86 214.65 2.13 o -2 3 2 343.84 391.73 3.33 o -1 3 2 115.15 118.14 1.18 o 0 3 2 353.19 367.44 3.06 o 1 3 2 227.72 241.12 2.35 o 2 3 2 147.76 145.06 1.47 o 3 3 2 42.71 40.99 0.55 o 4 3 2 22.99 23.67 0.43 o 5 3 2 13.74 15.11 0.29 o -6 4 2 135.18 133.85 1.38 o -5 4 2 3.36 3.02 0.22 o -4 4 2 157.08 168.81 1.70 o -3 4 2 261.81 278.71 2.79 o -2 4 2 238.85 256.89 2.37 o -1 4 2 423.60 449.56 3.44 o 0 4 2 162.25 149.90 1.53 o 1 4 2 512.99 538.49 4.22 o 2 4 2 23.85 22.49 0.34 o 3 4 2 11.01 10.90 0.28 o 4 4 2 30.72 29.56 0.43 o 5 4 2 18.24 17.62 0.28 o -6 5 2 3.61 4.11 0.23 o -5 5 2 17.99 17.68 0.37 o -4 5 2 31.49 30.90 0.47 o -3 5 2 292.47 317.18 3.04 o -2 5 2 1256.29 1311.60 6.84 o -1 5 2 61.59 58.10 0.59 o 0 5 2 81.62 88.54 0.92 o 1 5 2 1102.28 1174.40 6.68 o 2 5 2 454.45 459.88 4.47 o 3 5 2 111.21 104.36 1.08 o 4 5 2 10.13 10.38 0.28 o 5 5 2 3.98 4.03 0.18 o -6 6 2 57.82 59.23 0.60 o -5 6 2 73.36 68.42 0.73 o -4 6 2 199.97 203.95 2.09 o -3 6 2 174.57 182.55 1.80 o -2 6 2 328.78 349.38 3.46 o -1 6 2 147.41 155.60 1.55 o 0 6 2 17.27 15.66 0.25 o 1 6 2 18.80 21.98 0.35 o 2 6 2 54.53 53.42 0.55 o 3 6 2 35.51 32.84 0.51 o 4 6 2 113.55 111.03 1.10 o -6 7 2 8.53 8.16 0.25 o -5 7 2 94.11 86.63 0.87 o -4 7 2 15.90 14.98 0.36 o -3 7 2 88.19 93.39 0.96 o -2 7 2 0.93 1.08 0.15 o -1 7 2 124.20 135.74 1.39 o 0 7 2 222.53 228.10 2.27 o 1 7 2 57.82 55.87 0.53 o 2 7 2 112.21 114.05 1.17 o 3 7 2 55.19 50.59 0.59 o 4 7 2 60.95 56.18 0.59 o -6 8 2 7.88 9.11 0.23 o -5 8 2 29.23 26.29 0.42 o -4 8 2 46.26 43.18 0.51 o -3 8 2 3.76 3.67 0.19 o -2 8 2 17.13 15.29 0.27 o -1 8 2 313.71 330.40 3.04 o 0 8 2 189.60 201.64 1.98 o 1 8 2 67.49 64.98 0.57 o 2 8 2 9.74 10.23 0.27 o 3 8 2 69.32 63.46 0.67 o 4 8 2 15.12 14.70 0.31 o -5 9 2 17.26 18.36 0.33 o -4 9 2 14.36 9.22 0.29 o -3 9 2 61.59 61.40 0.60 o -2 9 2 232.19 229.46 2.37 o -1 9 2 196.46 206.41 2.07 o 0 9 2 41.86 41.71 0.45 o 1 9 2 272.28 274.02 2.75 o 2 9 2 78.57 79.00 0.85 o 3 9 2 5.13 5.42 0.29 o 4 9 2 39.10 39.09 0.46 o -5 10 2 8.25 8.31 0.25 o -4 10 2 25.65 27.15 0.45 o -3 10 2 152.60 147.78 1.34 o -2 10 2 3.05 3.61 0.19 o -1 10 2 373.87 381.42 3.62 o 0 10 2 159.43 156.31 1.52 o 1 10 2 145.99 145.57 1.40 o 2 10 2 7.07 6.48 0.29 o 3 10 2 3.39 2.85 0.29 o 4 10 2 18.32 17.37 0.31 o -5 11 2 4.31 4.73 0.23 o -4 11 2 13.10 14.17 0.36 o -3 11 2 2.02 3.13 0.22 o -2 11 2 16.99 16.85 0.41 o -1 11 2 137.25 141.90 1.43 o 0 11 2 36.74 37.07 0.46 o 1 11 2 5.94 6.44 0.28 o 2 11 2 47.16 53.56 0.59 o 3 11 2 20.09 22.52 0.41 o 4 11 2 6.30 8.20 0.23 o -5 12 2 2.04 2.72 0.20 o -4 12 2 33.59 34.00 0.48 o -3 12 2 2.31 2.88 0.22 o -2 12 2 239.93 247.20 2.46 o -1 12 2 20.96 21.33 0.41 o 0 12 2 81.88 85.08 0.84 o 1 12 2 12.40 13.26 0.36 o 2 12 2 27.40 24.19 0.44 o 3 12 2 27.58 28.78 0.44 o -5 13 2 6.67 5.58 0.21 o -4 13 2 40.97 37.84 0.52 o -3 13 2 13.90 16.34 0.36 o -2 13 2 213.64 199.68 2.00 o -1 13 2 34.26 33.76 0.51 o 0 13 2 69.63 72.19 0.73 o 1 13 2 92.92 83.45 0.89 o 2 13 2 1.45 1.84 0.21 o 3 13 2 35.12 34.99 0.45 o -4 14 2 25.32 21.40 0.35 o -3 14 2 14.83 12.88 0.35 o -2 14 2 133.55 127.74 1.25 o -1 14 2 95.56 96.42 0.96 o 0 14 2 7.64 7.83 0.29 o 1 14 2 123.59 116.19 1.17 o 2 14 2 13.70 13.40 0.33 o 3 14 2 0.88 0.73 0.19 o -4 15 2 3.11 2.96 0.19 o -3 15 2 74.04 70.93 0.70 o -2 15 2 53.49 52.72 0.57 o -1 15 2 97.77 97.84 1.02 o 0 15 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