#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:22:51 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181034 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/14/2211470.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_2211470_Fobs loop_ _publ_author_name 'Yin, Ren-Jie' 'Wang, Xiao-Bing' 'Kong, Ling-Yi' _publ_section_title ; Syringin monohydrate ; _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o5728 _journal_page_last o5730 _journal_volume 62 _journal_year 2006 _space_group_IT_number 19 _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 4.8548 _cell_length_b 19.5194 _cell_length_c 20.0838 _exptl_crystal_F_000 832.00 _reflns_d_resolution_high 0.8409 _cod_data_source_file is2094Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 060905c in P2(1)2(1)2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 142.29 _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+1/2' '-x, y+1/2, -z+1/2' '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 2172.68 1868.19 89.42 o 4 0 0 452.91 464.00 48.79 o 1 1 0 1689.15 1538.98 48.77 o 2 1 0 302.16 229.33 24.80 o 3 1 0 79.14 89.93 14.50 o 4 1 0 297.05 431.39 35.80 o 5 1 0 0.46 0.40 35.21 o 0 2 0 9805.04 8856.75 281.37 o 1 2 0 4023.74 3757.15 98.37 o 2 2 0 611.43 582.29 21.21 o 3 2 0 849.32 823.68 48.30 o 4 2 0 367.91 408.26 45.06 o 5 2 0 34.69 45.93 23.19 o 1 3 0 811.83 916.86 25.30 o 2 3 0 189.67 216.28 17.50 o 3 3 0 344.23 306.93 21.83 o 4 3 0 47.44 32.79 22.37 o 5 3 0 2.21 6.59 18.42 o 0 4 0 88.72 121.85 20.79 o 1 4 0 386.01 315.77 10.46 o 2 4 0 53.68 44.44 22.53 o 3 4 0 11.39 24.66 12.52 o 4 4 0 287.91 377.69 44.19 o 5 4 0 7.27 -4.35 34.34 o 1 5 0 79.10 99.33 8.62 o 2 5 0 836.16 851.57 26.33 o 3 5 0 275.75 319.37 23.62 o 4 5 0 94.33 92.22 28.11 o 5 5 0 21.42 6.27 29.77 o 0 6 0 4746.39 4837.96 160.03 o 1 6 0 357.04 348.92 11.60 o 2 6 0 116.16 126.11 11.52 o 3 6 0 608.43 673.58 25.41 o 4 6 0 853.20 825.14 52.63 o 5 6 0 18.72 9.19 27.47 o 1 7 0 340.29 297.26 13.35 o 2 7 0 2201.43 2309.11 53.92 o 3 7 0 66.22 84.70 17.44 o 4 7 0 2.68 6.58 21.52 o 5 7 0 0.01 -11.23 26.83 o 0 8 0 2936.82 3097.61 107.80 o 1 8 0 2056.94 2183.41 78.23 o 2 8 0 12.69 13.68 6.68 o 3 8 0 59.67 48.26 20.30 o 4 8 0 28.66 21.65 22.51 o 5 8 0 8.62 -35.92 23.95 o 1 9 0 546.08 540.05 20.22 o 2 9 0 0.26 -2.64 6.25 o 3 9 0 178.42 195.70 31.34 o 4 9 0 0.15 -10.25 18.46 o 5 9 0 82.91 95.11 35.84 o 0 10 0 1255.35 1079.10 47.06 o 1 10 0 200.60 225.27 20.54 o 2 10 0 105.63 135.37 13.88 o 3 10 0 1.24 -4.15 15.90 o 4 10 0 79.31 87.26 29.45 o 5 10 0 0.05 -27.96 26.40 o 1 11 0 1837.32 1897.22 52.67 o 2 11 0 633.39 518.29 42.09 o 3 11 0 45.03 59.71 23.39 o 4 11 0 20.33 -19.50 20.99 o 5 11 0 13.34 50.54 31.65 o 0 12 0 1159.05 1178.87 52.50 o 1 12 0 553.02 615.90 25.91 o 2 12 0 44.47 45.80 14.59 o 3 12 0 54.38 57.21 24.21 o 4 12 0 245.76 168.06 112.51 o 1 13 0 364.91 393.84 30.95 o 2 13 0 1090.57 1103.80 64.69 o 3 13 0 748.05 576.31 84.42 o 4 13 0 2.90 2.21 22.65 o 0 14 0 203.07 201.74 26.65 o 1 14 0 10.87 -0.01 9.20 o 2 14 0 394.95 393.28 28.52 o 3 14 0 17.83 56.04 24.38 o 4 14 0 0.55 1.13 22.09 o 1 15 0 2.68 -3.91 10.34 o 2 15 0 1137.82 1014.67 46.41 o 3 15 0 399.21 311.64 137.91 o 4 15 0 9.11 -14.29 23.54 o 0 16 0 435.88 437.79 32.68 o 1 16 0 35.02 43.45 15.73 o 2 16 0 71.07 63.91 18.08 o 3 16 0 52.25 72.48 25.05 o 4 16 0 34.74 12.62 27.70 o 1 17 0 71.85 79.08 18.70 o 2 17 0 20.06 18.42 21.40 o 3 17 0 0.58 -5.36 19.76 o 0 18 0 735.81 746.30 46.41 o 1 18 0 8.07 21.11 19.63 o 2 18 0 26.45 15.13 20.55 o 3 18 0 1.48 -25.41 17.96 o 1 19 0 116.37 161.18 25.02 o 2 19 0 153.37 174.34 48.32 o 3 19 0 34.46 3.85 23.52 o 0 20 0 47.29 34.12 29.38 o 1 20 0 178.94 215.79 36.26 o 2 20 0 0.74 -15.81 28.62 o 1 21 0 293.93 371.95 46.86 o 2 21 0 158.24 99.49 69.23 o 0 22 0 357.77 487.08 70.61 o 1 22 0 35.93 65.84 28.36 o 1 0 1 16325.49 14318.90 583.56 o 2 0 1 13.51 22.40 15.22 o 3 0 1 0.73 -13.37 8.91 o 4 0 1 9.36 -1.46 13.81 o 5 0 1 16.06 70.75 45.45 o 0 1 1 961.52 868.07 24.54 o 1 1 1 3343.47 3179.37 56.96 o 2 1 1 371.48 360.07 12.62 o 3 1 1 22.26 15.45 10.75 o 4 1 1 99.71 126.76 12.69 o 5 1 1 52.87 43.65 25.42 o 0 2 1 1929.32 1766.23 49.71 o 1 2 1 5747.81 5197.19 90.94 o 2 2 1 950.97 863.51 22.75 o 3 2 1 93.01 93.66 10.80 o 4 2 1 103.37 132.02 28.60 o 5 2 1 31.92 32.43 16.41 o 0 3 1 457.79 462.90 13.39 o 1 3 1 527.83 486.45 12.53 o 2 3 1 1596.88 1495.88 34.97 o 3 3 1 1468.08 1361.90 35.63 o 4 3 1 241.67 252.57 21.96 o 5 3 1 33.31 22.14 16.98 o 0 4 1 1.33 -2.24 4.47 o 1 4 1 2307.62 2227.39 39.83 o 2 4 1 1096.67 1088.34 25.86 o 3 4 1 1420.85 1438.37 35.12 o 4 4 1 174.74 213.18 24.65 o 5 4 1 11.23 11.28 14.96 o 0 5 1 732.23 679.61 19.92 o 1 5 1 2239.53 2100.34 35.01 o 2 5 1 207.34 199.25 12.06 o 3 5 1 732.74 703.55 21.24 o 4 5 1 16.25 24.39 15.79 o 5 5 1 29.31 22.97 22.20 o 0 6 1 312.70 290.25 12.04 o 1 6 1 3707.50 3649.23 58.57 o 2 6 1 279.98 297.59 10.62 o 3 6 1 45.01 59.80 10.73 o 4 6 1 26.23 36.52 16.56 o 5 6 1 10.90 -10.82 17.95 o 0 7 1 192.80 205.67 14.87 o 1 7 1 267.08 251.51 14.53 o 2 7 1 871.18 905.21 19.90 o 3 7 1 170.97 227.01 19.70 o 4 7 1 78.27 91.17 24.45 o 5 7 1 49.91 50.26 22.06 o 0 8 1 2517.46 2436.75 61.64 o 1 8 1 1381.42 1368.69 27.12 o 2 8 1 385.02 412.44 11.93 o 3 8 1 3.00 -0.02 9.88 o 4 8 1 142.99 147.30 27.60 o 5 8 1 93.43 167.10 28.21 o 0 9 1 747.30 799.55 25.84 o 1 9 1 3634.07 3595.50 62.70 o 2 9 1 106.34 155.23 14.42 o 3 9 1 10.63 2.93 12.18 o 4 9 1 158.84 141.81 22.64 o 5 9 1 25.45 37.22 21.14 o 0 10 1 1000.49 1023.93 31.73 o 1 10 1 2111.51 2092.91 39.84 o 2 10 1 687.74 670.32 18.44 o 3 10 1 242.53 253.70 25.02 o 4 10 1 19.59 0.58 15.15 o 5 10 1 78.83 109.25 25.37 o 0 11 1 978.23 1058.49 33.40 o 1 11 1 210.94 253.73 15.35 o 2 11 1 245.71 281.19 14.87 o 3 11 1 18.74 -11.78 11.88 o 4 11 1 1.04 -14.47 14.72 o 5 11 1 14.06 -16.75 20.01 o 0 12 1 788.67 846.27 29.39 o 1 12 1 738.79 735.81 19.18 o 2 12 1 316.66 317.40 17.69 o 3 12 1 149.22 157.92 21.37 o 4 12 1 1.83 -7.87 15.37 o 0 13 1 114.19 128.47 14.82 o 1 13 1 249.30 303.46 21.52 o 2 13 1 142.31 141.26 14.70 o 3 13 1 21.97 3.97 11.47 o 4 13 1 40.50 24.64 17.59 o 0 14 1 51.04 46.01 12.31 o 1 14 1 91.01 115.53 10.55 o 2 14 1 109.46 115.93 14.46 o 3 14 1 19.08 12.25 12.45 o 4 14 1 1.79 3.55 16.76 o 0 15 1 1375.96 1347.68 43.83 o 1 15 1 67.82 68.68 10.96 o 2 15 1 463.02 438.37 21.87 o 3 15 1 156.63 129.11 26.46 o 4 15 1 35.17 -2.18 15.86 o 0 16 1 53.81 94.96 15.28 o 1 16 1 467.10 510.62 20.43 o 2 16 1 238.10 280.86 37.57 o 3 16 1 35.39 14.28 14.89 o 4 16 1 6.04 -11.15 16.02 o 0 17 1 4.88 -16.70 11.13 o 1 17 1 211.12 253.15 19.57 o 2 17 1 25.47 16.43 12.93 o 3 17 1 5.42 -12.44 13.78 o 0 18 1 79.79 75.31 16.40 o 1 18 1 84.97 85.88 14.54 o 2 18 1 7.80 6.20 13.13 o 3 18 1 34.04 6.10 14.41 o 0 19 1 102.88 103.91 21.43 o 1 19 1 80.00 81.21 15.85 o 2 19 1 1.65 -9.43 14.64 o 3 19 1 39.28 4.42 15.13 o 0 20 1 53.08 35.90 18.40 o 1 20 1 20.15 13.74 12.27 o 2 20 1 43.76 74.15 19.82 o 0 21 1 2.03 -20.81 13.87 o 1 21 1 99.10 121.93 22.00 o 2 21 1 3.63 2.68 16.44 o 0 22 1 0.59 11.82 27.30 o 1 22 1 140.80 180.70 47.54 o 0 23 1 15.29 -16.31 23.91 o 0 0 2 15011.34 12362.24 325.63 o 1 0 2 5596.39 5375.65 116.42 o 2 0 2 1349.40 1333.78 39.79 o 3 0 2 39.72 29.07 12.95 o 4 0 2 150.71 181.45 25.46 o 5 0 2 0.58 -3.21 34.58 o 0 1 2 262.65 215.10 6.31 o 1 1 2 4411.78 4215.12 92.68 o 2 1 2 22.86 19.70 6.73 o 3 1 2 154.45 187.59 12.92 o 4 1 2 179.37 245.07 20.09 o 5 1 2 2.46 9.89 16.32 o 0 2 2 3383.79 3293.81 68.34 o 1 2 2 7606.17 6849.52 134.79 o 2 2 2 321.49 272.39 11.62 o 3 2 2 1180.55 1173.71 31.63 o 4 2 2 472.59 479.58 21.52 o 5 2 2 16.84 44.31 16.83 o 0 3 2 780.68 740.30 22.06 o 1 3 2 9491.31 8460.20 156.46 o 2 3 2 554.78 533.07 14.43 o 3 3 2 230.75 265.89 14.95 o 4 3 2 213.82 320.51 37.32 o 5 3 2 123.28 179.75 24.87 o 0 4 2 7239.76 6830.36 155.67 o 1 4 2 789.97 826.63 17.46 o 2 4 2 1143.03 1103.01 24.37 o 3 4 2 825.74 791.60 23.00 o 4 4 2 79.43 78.13 18.69 o 5 4 2 8.01 9.87 14.78 o 0 5 2 795.90 742.27 21.48 o 1 5 2 233.88 237.39 10.76 o 2 5 2 1729.46 1770.75 39.80 o 3 5 2 351.64 349.61 21.13 o 4 5 2 75.96 74.64 17.26 o 5 5 2 21.17 17.97 16.28 o 0 6 2 1401.30 1461.04 38.11 o 1 6 2 55.79 57.00 5.64 o 2 6 2 459.09 479.70 14.93 o 3 6 2 499.63 487.65 18.56 o 4 6 2 304.52 374.98 26.21 o 5 6 2 12.72 -7.59 21.74 o 0 7 2 466.28 530.39 18.23 o 1 7 2 2716.38 2682.42 44.75 o 2 7 2 1191.00 1165.84 27.24 o 3 7 2 161.18 199.31 17.21 o 4 7 2 4.33 12.68 15.71 o 5 7 2 21.03 65.82 25.85 o 0 8 2 3487.18 3641.58 88.27 o 1 8 2 192.22 211.84 8.03 o 2 8 2 274.58 265.65 11.14 o 3 8 2 1.46 6.94 8.39 o 4 8 2 1.07 -11.46 14.45 o 5 8 2 130.32 130.38 26.83 o 0 9 2 1687.07 1798.03 48.45 o 1 9 2 2554.27 2574.65 54.63 o 2 9 2 343.86 319.72 14.08 o 3 9 2 140.92 120.44 19.71 o 4 9 2 48.16 45.42 18.37 o 5 9 2 66.98 77.83 23.15 o 0 10 2 193.42 228.60 19.41 o 1 10 2 65.10 93.71 8.21 o 2 10 2 134.80 165.90 15.86 o 3 10 2 38.27 42.62 14.98 o 4 10 2 2.28 -17.26 14.39 o 5 10 2 77.75 92.08 25.43 o 0 11 2 623.91 683.61 24.77 o 1 11 2 229.95 267.17 14.36 o 2 11 2 56.56 67.56 9.36 o 3 11 2 344.87 356.43 29.30 o 4 11 2 97.10 72.52 29.66 o 5 11 2 23.88 13.53 20.41 o 0 12 2 19.85 30.03 9.99 o 1 12 2 926.62 948.71 22.72 o 2 12 2 860.23 798.23 33.78 o 3 12 2 24.48 9.58 11.80 o 4 12 2 81.79 84.31 21.10 o 0 13 2 78.22 139.18 26.90 o 1 13 2 423.35 426.17 15.96 o 2 13 2 1064.58 991.07 31.11 o 3 13 2 203.42 193.76 24.79 o 4 13 2 48.51 25.62 17.69 o 0 14 2 20.60 16.22 10.17 o 1 14 2 144.68 181.20 13.70 o 2 14 2 874.22 862.94 32.09 o 3 14 2 65.77 44.33 14.16 o 4 14 2 10.44 6.26 15.57 o 0 15 2 205.71 216.62 23.24 o 1 15 2 153.79 177.71 14.61 o 2 15 2 108.84 125.44 17.11 o 3 15 2 76.98 60.30 15.04 o 4 15 2 19.82 -10.50 15.89 o 0 16 2 68.33 61.11 14.41 o 1 16 2 127.08 149.54 14.46 o 2 16 2 102.06 94.30 16.76 o 3 16 2 80.08 65.29 18.45 o 4 16 2 8.95 3.40 16.41 o 0 17 2 137.34 162.01 20.02 o 1 17 2 230.26 284.33 20.51 o 2 17 2 62.30 35.74 13.39 o 3 17 2 8.77 12.31 14.56 o 0 18 2 426.46 520.52 72.06 o 1 18 2 127.46 146.61 18.60 o 2 18 2 18.44 4.81 13.14 o 3 18 2 44.64 27.11 16.07 o 0 19 2 481.09 541.52 35.34 o 1 19 2 53.88 91.17 16.63 o 2 19 2 34.32 22.96 13.65 o 3 19 2 40.96 20.68 15.42 o 0 20 2 171.98 196.43 47.12 o 1 20 2 33.51 22.01 16.48 o 2 20 2 25.87 16.46 17.26 o 0 21 2 3.99 8.41 23.47 o 1 21 2 42.35 34.56 15.16 o 2 21 2 101.54 62.33 20.10 o 0 22 2 14.82 6.86 25.71 o 1 22 2 39.19 28.60 15.05 o 0 23 2 3.34 1.92 27.14 o 1 0 3 2201.85 2109.83 57.24 o 2 0 3 111.03 153.87 12.69 o 3 0 3 23.48 16.63 9.34 o 4 0 3 125.82 132.86 19.13 o 5 0 3 56.23 83.82 49.94 o 0 1 3 894.69 822.67 18.82 o 1 1 3 7665.45 7315.40 114.09 o 2 1 3 220.96 234.48 12.42 o 3 1 3 153.50 172.26 16.78 o 4 1 3 295.14 392.34 31.15 o 5 1 3 237.88 391.88 42.01 o 0 2 3 6655.46 5959.62 121.37 o 1 2 3 692.56 666.20 21.62 o 2 2 3 1359.71 1179.50 32.39 o 3 2 3 160.49 186.48 17.10 o 4 2 3 608.48 652.89 25.51 o 5 2 3 52.57 58.10 21.74 o 0 3 3 1248.92 1133.20 34.31 o 1 3 3 20245.90 17353.04 401.54 o 2 3 3 1871.77 1762.56 42.18 o 3 3 3 231.05 252.67 15.70 o 4 3 3 20.42 22.11 12.66 o 5 3 3 125.84 204.23 26.87 o 0 4 3 44.60 53.53 7.80 o 1 4 3 8602.31 8221.31 154.59 o 2 4 3 376.71 346.88 14.36 o 3 4 3 1361.99 1335.27 36.96 o 4 4 3 46.00 39.40 14.53 o 5 4 3 28.14 21.00 16.64 o 0 5 3 58.86 46.27 6.63 o 1 5 3 270.96 245.50 8.38 o 2 5 3 693.85 657.77 19.63 o 3 5 3 283.20 298.26 17.19 o 4 5 3 23.38 15.01 15.25 o 5 5 3 13.52 10.08 15.67 o 0 6 3 2789.87 2606.62 63.85 o 1 6 3 2011.01 1959.96 36.55 o 2 6 3 879.32 873.67 22.40 o 3 6 3 72.55 68.74 11.91 o 4 6 3 39.15 10.60 14.10 o 5 6 3 2.09 -18.10 12.84 o 0 7 3 2533.34 2445.18 61.09 o 1 7 3 1439.06 1376.94 27.45 o 2 7 3 395.96 393.92 17.22 o 3 7 3 19.91 6.42 8.99 o 4 7 3 45.82 48.16 17.56 o 5 7 3 58.08 54.01 26.78 o 0 8 3 6954.87 7182.19 166.68 o 1 8 3 849.95 833.48 17.40 o 2 8 3 263.23 242.61 12.84 o 3 8 3 390.02 430.93 28.52 o 4 8 3 55.64 47.56 18.14 o 5 8 3 105.48 149.69 32.28 o 0 9 3 11.29 23.98 7.73 o 1 9 3 361.42 434.66 12.51 o 2 9 3 289.14 293.34 12.52 o 3 9 3 156.79 190.07 27.53 o 4 9 3 85.57 81.20 20.47 o 5 9 3 20.11 24.82 20.80 o 0 10 3 28.89 34.58 8.84 o 1 10 3 709.49 789.97 18.97 o 2 10 3 64.93 78.73 8.51 o 3 10 3 215.09 263.07 28.19 o 4 10 3 27.67 31.51 17.34 o 5 10 3 34.16 20.10 20.93 o 0 11 3 44.12 48.05 10.24 o 1 11 3 724.32 711.05 18.20 o 2 11 3 14.13 1.91 6.28 o 3 11 3 227.73 215.15 30.52 o 4 11 3 42.71 25.25 18.41 o 5 11 3 0.70 -3.91 19.90 o 0 12 3 611.50 690.80 30.40 o 1 12 3 12.53 17.65 6.43 o 2 12 3 821.28 785.14 31.48 o 3 12 3 297.97 310.29 35.13 o 4 12 3 3.21 -0.86 15.07 o 0 13 3 69.47 101.06 13.77 o 1 13 3 249.70 310.60 20.12 o 2 13 3 228.07 305.18 20.61 o 3 13 3 34.14 26.07 12.88 o 4 13 3 12.02 -2.54 16.33 o 0 14 3 7.26 -0.91 9.34 o 1 14 3 466.37 492.56 17.81 o 2 14 3 467.07 506.83 29.88 o 3 14 3 67.80 62.23 15.77 o 4 14 3 27.45 13.75 17.56 o 0 15 3 101.33 119.12 16.32 o 1 15 3 207.33 240.24 16.34 o 2 15 3 241.13 315.53 24.50 o 3 15 3 20.94 8.43 12.56 o 4 15 3 19.29 -1.02 15.93 o 0 16 3 0.37 -14.17 9.45 o 1 16 3 705.92 685.58 22.93 o 2 16 3 120.91 104.84 16.98 o 3 16 3 14.27 1.31 12.39 o 4 16 3 62.05 59.91 19.25 o 0 17 3 644.57 628.01 28.72 o 1 17 3 70.18 88.55 14.82 o 2 17 3 87.21 64.11 15.61 o 3 17 3 9.96 8.37 15.52 o 0 18 3 81.31 105.72 20.11 o 1 18 3 443.37 502.38 32.39 o 2 18 3 80.64 66.52 16.14 o 3 18 3 45.60 33.89 16.23 o 0 19 3 615.67 624.53 35.51 o 1 19 3 135.51 131.86 18.89 o 2 19 3 8.11 13.45 13.09 o 3 19 3 7.75 -10.72 13.86 o 0 20 3 33.96 18.27 28.43 o 1 20 3 19.46 2.78 12.88 o 2 20 3 5.93 -8.51 12.71 o 0 21 3 2.71 6.73 20.79 o 1 21 3 6.00 -7.68 13.43 o 2 21 3 29.70 18.44 17.21 o 0 22 3 11.27 10.20 26.68 o 1 22 3 7.30 -1.45 15.35 o 0 23 3 2.23 -10.22 25.67 o 0 0 4 65.18 50.78 6.56 o 1 0 4 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