#------------------------------------------------------------------------------ #$Date: 2012-09-11 12:26:43 +0300 (Tue, 11 Sep 2012) $ #$Revision: 66590 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/54/2235470.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_2235470_Fobs loop_ _publ_author_name 'Eriksson, Lars' 'Widmalm, G\"oran' _publ_section_title ; Methyl \a-L-rhamnosyl-(1\\rightarrow 2)[\a-L-rhamnosyl-(1\\rightarrow 3)]-\a-L-rhamnoside pentahydrate: synchrotron study ; _journal_coeditor_code HB6841 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2221 _journal_page_last o2222 _journal_volume 68 _journal_year 2012 _space_group_IT_number 5 _symmetry_space_group_name_Hall 'C 2y' _symmetry_space_group_name_H-M 'C 1 2 1' _cell_angle_alpha 90.000 _cell_angle_beta 97.617 _cell_angle_gamma 90.000 _cell_length_a 19.3450 _cell_length_b 6.4870 _cell_length_c 21.1445 _exptl_crystal_F_000 1208.00 _reflns_d_resolution_high 0.8000 _[local]_cod_data_source_file hb6841Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' RRR1 MAXLAB I711 spring/summer 2005' _shelx_refln_list_code 4 _shelx_f_calc_maximum 208.85 _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, -z' 'x+1/2, y+1/2, z' '-x+1/2, 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 1550.15 1340.36 24.96 o 4 0 0 9053.35 8501.34 146.76 o 6 0 0 43616.95 36035.54 933.00 o 8 0 0 2162.74 1888.84 53.78 o 10 0 0 24164.26 23843.60 441.00 o 12 0 0 546.46 550.08 30.85 o 14 0 0 1903.26 2029.41 147.97 o 16 0 0 179.63 180.47 29.84 o 18 0 0 3507.87 3500.58 122.35 o 20 0 0 1464.12 1569.33 103.59 o 22 0 0 959.61 1063.67 92.45 o 1 1 0 12777.67 12671.54 163.64 o 3 1 0 11876.44 12041.55 134.98 o 5 1 0 5786.50 5765.43 71.00 o 7 1 0 70.97 69.51 9.14 o 9 1 0 5254.48 4971.07 114.28 o 11 1 0 4888.08 4365.02 52.25 o 13 1 0 449.12 381.85 17.77 o 15 1 0 1628.57 1506.14 66.17 o 17 1 0 17.23 13.39 17.51 o 19 1 0 908.78 944.96 42.83 o 21 1 0 1344.36 1538.38 58.29 o 23 1 0 81.45 81.46 36.53 o 0 2 0 40076.95 37929.66 942.70 o 2 2 0 361.76 345.54 12.11 o 4 2 0 8276.17 8737.97 95.75 o 6 2 0 2742.82 2680.35 33.36 o 8 2 0 66.71 77.73 7.52 o 10 2 0 386.26 405.71 12.94 o 12 2 0 135.40 133.44 10.97 o 14 2 0 3775.83 3608.41 74.39 o 16 2 0 2647.87 2443.73 56.02 o 18 2 0 42.20 35.43 19.43 o 20 2 0 284.03 255.84 30.43 o 22 2 0 832.93 840.01 59.21 o 1 3 0 602.46 571.92 11.80 o 3 3 0 3562.01 3921.30 43.89 o 5 3 0 2799.69 3333.81 36.70 o 7 3 0 393.86 464.38 10.38 o 9 3 0 119.89 153.43 7.63 o 11 3 0 157.73 152.39 8.57 o 13 3 0 1085.70 1018.10 29.40 o 15 3 0 831.01 713.11 26.82 o 17 3 0 34.03 35.46 15.76 o 19 3 0 117.32 124.18 24.90 o 21 3 0 317.82 353.28 41.63 o 0 4 0 1527.53 1535.98 33.65 o 2 4 0 2055.65 2108.74 26.85 o 4 4 0 466.62 476.17 12.42 o 6 4 0 1608.20 1650.19 25.16 o 8 4 0 1477.14 1426.05 24.83 o 10 4 0 185.71 185.38 9.70 o 12 4 0 363.95 336.21 15.19 o 14 4 0 438.07 447.70 23.18 o 16 4 0 48.85 48.18 16.53 o 18 4 0 1562.36 1478.52 46.58 o 20 4 0 128.15 114.24 31.54 o 1 5 0 846.96 818.94 18.54 o 3 5 0 1079.38 1069.40 20.50 o 5 5 0 1140.53 1146.73 20.62 o 7 5 0 254.99 234.09 11.87 o 9 5 0 337.54 335.14 13.08 o 11 5 0 144.44 121.02 14.11 o 13 5 0 848.89 793.19 32.52 o 15 5 0 57.00 64.29 18.48 o 17 5 0 307.56 331.54 32.95 o 0 6 0 71.63 55.16 16.30 o 2 6 0 465.13 467.13 18.58 o 4 6 0 308.40 309.37 16.49 o 6 6 0 256.23 269.77 16.46 o 8 6 0 352.97 363.66 19.93 o 10 6 0 1388.49 1217.57 63.96 o 12 6 0 148.14 161.57 26.06 o 14 6 0 364.18 376.28 64.03 o 16 6 0 120.11 98.20 29.64 o 1 7 0 225.34 260.62 17.85 o 3 7 0 750.14 685.68 27.03 o 5 7 0 108.82 132.13 16.34 o 7 7 0 747.08 741.58 36.86 o 9 7 0 1476.58 1508.20 56.30 o 11 7 0 285.12 307.78 34.73 o 0 8 0 793.75 886.62 94.55 o 2 8 0 1.89 5.23 19.69 o -24 0 1 49.59 72.95 54.26 o -22 0 1 317.08 339.19 64.50 o -20 0 1 309.26 342.64 44.96 o -18 0 1 168.84 172.91 34.04 o -16 0 1 184.31 175.16 26.99 o -14 0 1 197.24 193.92 18.82 o -12 0 1 479.17 537.45 23.42 o -10 0 1 7041.73 6825.13 111.39 o -8 0 1 11923.19 11246.51 191.12 o -6 0 1 687.25 750.15 28.40 o -4 0 1 18482.05 18247.34 487.76 o -2 0 1 487.06 538.10 19.73 o 2 0 1 876.82 1012.85 26.13 o 4 0 1 22805.85 21371.77 340.90 o 6 0 1 7089.19 8234.69 242.39 o 8 0 1 2356.85 2772.72 49.61 o 10 0 1 4787.36 4640.38 127.79 o 12 0 1 283.19 284.21 21.15 o 14 0 1 187.78 202.73 27.20 o 16 0 1 832.53 772.30 46.85 o 18 0 1 289.43 286.41 39.09 o 20 0 1 11.03 22.10 33.88 o 22 0 1 9.11 23.27 39.69 o -23 1 1 920.57 1032.53 67.26 o -21 1 1 211.87 262.17 31.41 o -19 1 1 1047.79 1066.15 44.90 o -17 1 1 1347.30 1337.63 45.88 o -15 1 1 465.55 464.78 21.10 o -13 1 1 3571.70 3416.35 91.59 o -11 1 1 631.81 639.04 15.66 o -9 1 1 1877.82 1838.34 25.68 o -7 1 1 1049.95 1160.56 22.51 o -5 1 1 13040.31 13510.92 157.57 o -3 1 1 13837.48 13902.36 161.39 o -1 1 1 23347.04 19983.43 242.82 o 1 1 1 20581.34 18895.34 469.71 o 3 1 1 12855.95 12834.07 137.42 o 5 1 1 12914.30 12665.55 262.46 o 7 1 1 302.54 331.33 12.62 o 9 1 1 1457.64 1446.75 37.27 o 11 1 1 2018.63 1919.58 29.69 o 13 1 1 64.12 43.44 11.36 o 15 1 1 1259.94 1238.77 40.27 o 17 1 1 779.25 824.61 36.48 o 19 1 1 126.83 118.51 23.84 o 21 1 1 183.34 237.68 30.85 o 23 1 1 29.11 37.32 34.04 o -22 2 1 395.31 488.03 51.29 o -20 2 1 89.41 78.66 24.69 o -18 2 1 1213.86 1084.14 59.47 o -16 2 1 339.28 356.57 21.04 o -14 2 1 273.18 291.34 18.04 o -12 2 1 630.85 645.37 22.01 o -10 2 1 114.85 100.85 8.80 o -8 2 1 1348.38 1324.26 21.46 o -6 2 1 13812.74 14369.29 197.51 o -4 2 1 1021.21 1079.04 19.99 o -2 2 1 144.31 160.36 10.34 o 0 2 1 6269.28 6443.80 148.84 o 2 2 1 4090.12 4010.33 52.78 o 4 2 1 7348.06 7503.19 82.88 o 6 2 1 1895.01 1672.43 22.50 o 8 2 1 3214.72 3216.12 39.51 o 10 2 1 1319.49 1345.13 21.86 o 12 2 1 1329.50 1316.67 25.40 o 14 2 1 2917.98 2869.15 53.84 o 16 2 1 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2423.64 29.21 o -4 4 1 4292.51 4165.62 51.02 o -2 4 1 439.87 317.73 10.19 o 0 4 1 591.62 628.10 13.48 o 2 4 1 2064.88 2359.65 29.18 o 4 4 1 1610.92 1589.02 22.53 o 6 4 1 1150.69 1183.56 18.70 o 8 4 1 44.57 28.55 7.00 o 10 4 1 1113.28 1185.61 26.29 o 12 4 1 2175.55 1908.14 32.45 o 14 4 1 1030.47 951.33 30.93 o 16 4 1 498.77 479.33 25.55 o 18 4 1 102.00 107.00 20.94 o 20 4 1 19.84 19.74 27.20 o -17 5 1 561.24 533.48 31.25 o -15 5 1 38.02 38.59 17.80 o -13 5 1 117.31 95.55 17.64 o -11 5 1 4.83 14.95 11.56 o -9 5 1 3660.36 3400.08 51.60 o -7 5 1 596.38 563.00 16.02 o -5 5 1 524.77 512.57 14.51 o -3 5 1 1879.81 1774.61 37.68 o -1 5 1 30.06 36.06 8.96 o 1 5 1 1323.33 1371.57 24.30 o 3 5 1 186.46 185.13 11.06 o 5 5 1 352.95 354.54 12.87 o 7 5 1 692.64 698.14 17.74 o 9 5 1 74.73 60.79 12.07 o 11 5 1 972.54 833.21 25.29 o 13 5 1 869.78 823.28 41.17 o 15 5 1 408.67 406.41 29.19 o 17 5 1 79.20 68.46 23.41 o -16 6 1 644.56 638.68 72.47 o -14 6 1 1067.35 1120.29 88.29 o -12 6 1 126.97 149.57 33.62 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3 2 189.72 168.62 19.76 o -15 3 2 3963.30 3719.22 89.33 o -13 3 2 1926.00 1916.07 43.59 o -11 3 2 2615.10 2267.14 40.30 o -9 3 2 5222.58 5312.14 66.56 o -7 3 2 334.70 384.81 9.33 o -5 3 2 2804.01 2924.47 33.00 o -3 3 2 81.13 82.91 6.24 o -1 3 2 7244.06 7382.30 75.39 o 1 3 2 1842.71 1789.27 26.39 o 3 3 2 6094.34 6665.56 78.23 o 5 3 2 3722.59 3511.69 41.10 o 7 3 2 2541.47 2652.30 46.62 o 9 3 2 2803.94 2899.45 37.54 o 11 3 2 1358.80 1277.68 22.97 o 13 3 2 2217.51 2131.15 41.03 o 15 3 2 820.24 786.84 27.19 o 17 3 2 81.55 83.99 20.76 o 19 3 2 220.93 273.65 28.55 o 21 3 2 43.32 70.22 30.60 o -20 4 2 187.61 182.80 28.32 o -18 4 2 559.67 469.53 27.91 o -16 4 2 1643.11 1591.24 44.07 o -14 4 2 1241.32 1144.63 34.72 o -12 4 2 57.02 72.50 11.40 o -10 4 2 101.82 104.16 8.66 o -8 4 2 1024.26 955.62 16.66 o -6 4 2 2087.56 2217.02 33.61 o -4 4 2 436.43 398.70 11.80 o -2 4 2 239.32 204.50 8.90 o 0 4 2 69.52 76.90 6.94 o 2 4 2 1629.84 1515.46 21.86 o 4 4 2 1103.49 1097.72 18.25 o 6 4 2 3071.54 3227.11 49.87 o 8 4 2 1249.38 1177.61 26.99 o 10 4 2 952.73 950.96 20.96 o 12 4 2 1331.97 1263.81 25.63 o 14 4 2 2628.46 2434.70 52.32 o 16 4 2 123.07 103.89 17.87 o 18 4 2 375.54 293.17 30.39 o 20 4 2 1028.37 1012.50 100.59 o -19 5 2 626.03 569.64 40.20 o -17 5 2 48.55 56.77 21.12 o -15 5 2 8.89 2.87 18.13 o -13 5 2 957.70 887.54 37.38 o -11 5 2 140.35 119.55 11.86 o -9 5 2 3192.86 3015.49 46.74 o -7 5 2 119.08 131.88 11.29 o -5 5 2 2213.84 2255.67 33.48 o -3 5 2 1787.00 1770.79 30.80 o -1 5 2 1222.19 1188.03 22.61 o 1 5 2 449.16 451.93 14.56 o 3 5 2 168.71 163.18 10.73 o 5 5 2 64.27 61.14 9.36 o 7 5 2 460.54 447.46 14.76 o 9 5 2 63.06 47.67 11.88 o 11 5 2 341.30 315.67 17.42 o 13 5 2 104.33 112.92 20.54 o 15 5 2 115.64 101.85 21.20 o 17 5 2 388.72 358.47 36.75 o -16 6 2 21.78 25.54 49.12 o -14 6 2 75.93 106.93 50.53 o -12 6 2 711.61 714.14 58.97 o -10 6 2 977.43 936.29 38.52 o -8 6 2 279.94 258.41 17.44 o -6 6 2 613.19 583.66 20.70 o -4 6 2 1702.27 1705.77 32.85 o -2 6 2 1869.42 1720.26 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