#------------------------------------------------------------------------------ #$Date: 2016-04-03 04:59:55 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181210 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/89/2228912.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_2228912_Fobs loop_ _publ_author_name 'Xiong, Li-Yan' 'Wang, Ting-Fang' 'Zheng, Li-Ping' 'Zhang, Chuan' 'Wang, Feng-Chun' _publ_section_title ; 5-(4-Hydroxy-3-methoxybenzyl)-1,3-thiazolidine-2,4-dione monohydrate ; _journal_coeditor_code XU5102 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o16 _journal_volume 67 _journal_year 2011 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 99.657 _cell_angle_gamma 90.000 _cell_length_a 10.6836 _cell_length_b 8.1507 _cell_length_c 14.7474 _exptl_crystal_F_000 568.00 _reflns_d_resolution_high 0.8407 _cod_data_source_file xu5102Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' a00714b in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 161.54 _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+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' 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 0 440.34 513.73 129.43 o 4 0 0 5358.68 5543.00 215.04 o 6 0 0 95.41 97.88 3.04 o 8 0 0 31.95 33.09 2.21 o 10 0 0 74.18 72.02 5.17 o 12 0 0 0.42 0.35 1.39 o 1 1 0 4422.22 4392.04 66.50 o 2 1 0 1820.45 2043.01 76.34 o 3 1 0 23813.19 17756.78 494.06 o 4 1 0 1195.35 1163.92 42.20 o 5 1 0 363.48 314.54 16.17 o 6 1 0 833.35 804.22 37.96 o 7 1 0 57.85 49.41 3.84 o 8 1 0 16.69 18.47 1.34 o 9 1 0 45.37 41.78 1.84 o 10 1 0 62.59 61.56 2.33 o 11 1 0 6.00 4.41 1.33 o 12 1 0 0.19 -0.48 1.07 o 0 2 0 2.47 1.08 0.61 o 1 2 0 4229.74 4728.55 90.95 o 2 2 0 3775.41 3927.01 122.59 o 3 2 0 2122.74 2584.46 132.50 o 4 2 0 6.48 7.07 0.64 o 5 2 0 273.53 297.30 18.28 o 6 2 0 2514.21 2570.41 104.61 o 7 2 0 3.53 4.23 1.09 o 8 2 0 25.88 22.93 1.48 o 9 2 0 4.05 2.89 1.28 o 10 2 0 33.57 34.81 2.17 o 11 2 0 1.25 -0.33 1.35 o 12 2 0 3.45 3.83 1.48 o 1 3 0 38.03 31.34 0.84 o 2 3 0 556.56 594.23 10.06 o 3 3 0 132.95 121.35 11.69 o 4 3 0 410.55 454.01 13.87 o 5 3 0 12.05 12.74 0.98 o 6 3 0 203.84 205.37 10.86 o 7 3 0 341.24 322.18 4.41 o 8 3 0 7.93 7.61 1.73 o 9 3 0 53.55 41.02 2.78 o 10 3 0 36.32 40.87 3.04 o 11 3 0 41.00 49.45 3.41 o 0 4 0 1964.50 2072.80 41.55 o 1 4 0 1157.00 1200.06 16.66 o 2 4 0 115.27 141.00 6.25 o 3 4 0 84.94 74.98 4.15 o 4 4 0 6.74 13.15 1.18 o 5 4 0 0.39 -0.29 0.84 o 6 4 0 1.64 -0.17 1.04 o 7 4 0 3.41 3.50 1.10 o 8 4 0 223.66 230.39 9.93 o 9 4 0 8.52 9.94 2.02 o 10 4 0 35.42 38.67 3.11 o 11 4 0 7.86 10.30 2.25 o 1 5 0 340.32 387.33 13.22 o 2 5 0 575.11 554.71 9.24 o 3 5 0 696.38 685.54 36.44 o 4 5 0 79.14 96.73 8.48 o 5 5 0 83.20 81.66 6.47 o 6 5 0 210.62 213.04 34.60 o 7 5 0 210.36 190.13 31.36 o 8 5 0 8.74 9.68 2.03 o 9 5 0 67.36 76.34 3.75 o 10 5 0 28.70 28.18 2.66 o 0 6 0 99.88 108.59 5.24 o 1 6 0 8.47 6.41 1.50 o 2 6 0 236.81 235.91 4.03 o 3 6 0 29.74 27.22 1.91 o 4 6 0 307.26 272.71 17.92 o 5 6 0 109.34 98.46 8.59 o 6 6 0 62.81 58.09 2.47 o 7 6 0 148.12 127.38 4.63 o 8 6 0 174.92 166.90 5.37 o 9 6 0 0.06 0.31 1.49 o 1 7 0 208.23 189.92 7.62 o 2 7 0 0.92 -1.20 1.31 o 3 7 0 200.74 188.83 6.92 o 4 7 0 41.66 36.69 3.27 o 5 7 0 474.70 456.27 122.68 o 6 7 0 53.89 52.40 14.07 o 7 7 0 87.27 95.53 28.18 o 8 7 0 4.16 7.47 3.14 o 0 8 0 379.40 376.75 11.51 o 1 8 0 44.71 44.11 2.96 o 2 8 0 296.35 270.57 12.03 o 3 8 0 34.97 30.20 5.09 o 4 8 0 167.13 163.43 14.59 o 5 8 0 1.75 -0.17 1.51 o 6 8 0 22.98 21.61 1.87 o 7 8 0 1.16 1.33 0.98 o 1 9 0 156.86 143.87 5.34 o 2 9 0 0.06 1.21 1.56 o 3 9 0 45.60 41.07 2.97 o 4 9 0 8.33 4.89 2.12 o -11 0 1 9.67 8.79 1.75 o -9 0 1 116.70 124.28 22.42 o -7 0 1 4.82 4.96 1.37 o -5 0 1 84.29 56.59 2.13 o -3 0 1 2792.21 3216.06 59.60 o -1 0 1 397.64 384.55 7.14 o 1 0 1 620.30 680.32 45.64 o 3 0 1 5123.63 5644.65 33.37 o 5 0 1 1086.39 1193.61 20.56 o 7 0 1 1255.86 1213.01 54.62 o 9 0 1 102.28 101.86 3.66 o 11 0 1 56.20 51.31 3.12 o -12 1 1 3.22 1.92 1.12 o -11 1 1 9.35 10.59 1.51 o -10 1 1 3.50 3.52 1.14 o -9 1 1 25.15 28.74 1.67 o -8 1 1 40.68 46.13 2.64 o -7 1 1 679.08 656.02 26.77 o -6 1 1 119.30 112.56 17.89 o -5 1 1 369.98 282.90 38.32 o -4 1 1 38.36 33.82 1.65 o -3 1 1 26093.76 18248.56 1098.07 o -2 1 1 5209.23 5145.92 245.58 o -1 1 1 2218.32 2422.00 100.93 o 0 1 1 5459.08 5417.12 22.61 o 1 1 1 4264.64 4359.70 768.61 o 2 1 1 888.54 985.33 38.30 o 3 1 1 2730.74 2544.12 106.67 o 4 1 1 949.39 936.87 21.23 o 5 1 1 2.57 4.78 0.68 o 6 1 1 96.03 89.87 4.62 o 7 1 1 288.34 278.22 7.72 o 8 1 1 96.96 107.44 2.62 o 9 1 1 0.21 0.11 1.00 o 10 1 1 13.98 17.86 1.48 o 11 1 1 24.51 27.78 2.05 o 12 1 1 1.11 0.88 1.25 o -12 2 1 39.75 53.69 3.49 o -11 2 1 25.15 23.03 1.96 o -10 2 1 16.26 13.65 1.68 o -9 2 1 72.81 75.87 7.11 o -8 2 1 236.39 237.44 7.92 o -7 2 1 52.03 60.10 6.09 o -6 2 1 5774.52 6473.51 443.41 o -5 2 1 796.06 882.24 52.79 o -4 2 1 11.04 11.27 0.72 o -3 2 1 70.78 66.91 3.28 o -2 2 1 4777.63 4776.18 207.03 o -1 2 1 118.00 137.99 9.78 o 0 2 1 4.86 8.06 0.55 o 1 2 1 260.42 259.92 3.31 o 2 2 1 496.22 465.59 8.46 o 3 2 1 63.64 56.62 11.88 o 4 2 1 3.98 2.23 0.60 o 5 2 1 257.67 280.07 14.59 o 6 2 1 109.54 96.26 8.32 o 7 2 1 0.70 1.05 0.94 o 8 2 1 308.69 314.30 6.95 o 9 2 1 0.04 -0.88 1.07 o 10 2 1 59.93 61.04 3.26 o 11 2 1 2.49 3.02 1.26 o 12 2 1 0.09 -0.82 1.23 o -12 3 1 2.91 4.56 2.00 o -11 3 1 5.63 7.92 2.05 o -10 3 1 1.75 4.53 1.43 o -9 3 1 710.43 734.67 41.97 o -8 3 1 77.13 69.84 7.55 o -7 3 1 175.14 160.69 23.37 o -6 3 1 15.64 17.36 1.50 o -5 3 1 2821.38 3012.22 90.67 o -4 3 1 135.29 151.00 11.01 o -3 3 1 3495.73 3711.11 49.34 o -2 3 1 324.75 366.79 5.52 o -1 3 1 18.99 15.18 1.30 o 0 3 1 1164.08 1311.18 11.99 o 1 3 1 59.80 58.18 3.55 o 2 3 1 1.88 2.53 0.56 o 3 3 1 1350.10 1341.12 53.16 o 4 3 1 70.68 78.26 2.19 o 5 3 1 762.28 780.58 32.75 o 6 3 1 191.37 189.61 15.10 o 7 3 1 140.29 120.15 4.85 o 8 3 1 65.61 66.90 3.61 o 9 3 1 7.41 3.81 1.64 o 10 3 1 5.24 3.05 1.57 o 11 3 1 79.83 81.61 3.96 o -11 4 1 0.69 2.34 1.96 o -10 4 1 416.79 435.74 8.83 o -9 4 1 22.64 29.70 3.68 o -8 4 1 223.99 215.47 5.64 o -7 4 1 0.18 -0.35 1.04 o -6 4 1 352.11 341.98 46.74 o -5 4 1 127.67 150.98 20.32 o -4 4 1 313.93 351.57 14.93 o -3 4 1 146.73 139.70 2.59 o -2 4 1 212.82 220.73 3.85 o -1 4 1 1066.66 1115.38 18.76 o 0 4 1 6428.22 6857.38 172.97 o 1 4 1 185.56 199.04 4.18 o 2 4 1 72.82 54.58 1.19 o 3 4 1 2.68 2.20 0.91 o 4 4 1 440.79 400.91 29.00 o 5 4 1 29.98 29.90 1.32 o 6 4 1 6.96 7.30 1.18 o 7 4 1 15.97 11.43 1.39 o 8 4 1 498.34 484.36 14.56 o 9 4 1 0.42 1.21 1.36 o 10 4 1 3.60 6.38 1.80 o 11 4 1 0.54 0.02 1.78 o -10 5 1 31.75 26.42 2.59 o -9 5 1 42.61 49.79 3.21 o -8 5 1 44.62 49.55 3.09 o -7 5 1 373.41 349.52 12.88 o -6 5 1 40.97 34.93 1.89 o -5 5 1 173.57 172.87 10.04 o -4 5 1 11.30 9.54 2.45 o -3 5 1 17.91 30.34 15.71 o -2 5 1 479.74 498.50 10.65 o -1 5 1 832.76 811.27 15.78 o 0 5 1 145.48 146.67 3.90 o 1 5 1 194.02 152.26 3.03 o 2 5 1 145.93 159.18 3.26 o 3 5 1 533.49 498.96 38.06 o 4 5 1 84.08 74.64 3.81 o 5 5 1 913.57 891.92 53.17 o 6 5 1 3.43 4.75 1.28 o 7 5 1 116.16 110.98 3.04 o 8 5 1 82.73 70.00 4.87 o 9 5 1 179.41 183.00 5.53 o 10 5 1 0.12 -0.88 1.48 o -9 6 1 45.88 59.14 11.86 o -8 6 1 74.86 72.01 6.71 o -7 6 1 98.34 90.31 23.87 o -6 6 1 19.99 18.94 3.81 o -5 6 1 611.56 652.07 119.76 o -4 6 1 532.00 508.41 21.94 o -3 6 1 46.26 42.33 2.10 o -2 6 1 42.02 30.76 1.76 o -1 6 1 19.28 19.59 2.25 o 0 6 1 18.14 14.53 1.88 o 1 6 1 138.47 142.42 6.56 o 2 6 1 1346.89 1331.52 15.81 o 3 6 1 245.92 275.47 20.30 o 4 6 1 132.62 139.94 20.30 o 5 6 1 31.39 27.43 1.87 o 6 6 1 507.34 453.84 47.63 o 7 6 1 28.64 37.71 3.33 o 8 6 1 6.50 6.89 1.91 o 9 6 1 3.94 4.89 1.59 o -8 7 1 42.19 44.18 3.55 o -7 7 1 44.74 52.80 4.65 o -6 7 1 1.92 2.88 1.30 o -5 7 1 0.84 -1.75 1.38 o -4 7 1 178.03 169.73 9.39 o -3 7 1 177.44 144.25 10.45 o -2 7 1 187.43 190.05 5.69 o -1 7 1 662.07 656.76 9.61 o 0 7 1 125.69 122.65 4.24 o 1 7 1 16.77 18.68 3.09 o 2 7 1 45.10 47.39 2.72 o 3 7 1 151.17 131.32 5.35 o 4 7 1 0.49 0.75 1.07 o 5 7 1 3.25 0.32 1.14 o 6 7 1 0.07 -1.05 0.91 o 7 7 1 3.28 3.84 1.21 o 8 7 1 6.09 9.97 1.83 o -7 8 1 0.65 1.31 1.26 o -6 8 1 14.20 15.46 4.18 o -5 8 1 0.52 -0.87 1.69 o -4 8 1 85.07 75.96 10.88 o -3 8 1 9.29 12.09 1.98 o -2 8 1 7.15 7.83 1.84 o -1 8 1 10.06 8.63 1.79 o 0 8 1 36.85 30.66 2.66 o 1 8 1 46.29 48.11 3.09 o 2 8 1 18.10 14.01 1.99 o 3 8 1 18.62 14.65 1.88 o 4 8 1 4.13 3.00 1.45 o 5 8 1 0.07 -1.47 1.38 o 6 8 1 0.24 0.69 1.21 o -4 9 1 36.51 38.13 4.20 o -3 9 1 36.91 33.09 5.26 o -2 9 1 0.00 0.85 1.54 o -1 9 1 2.62 1.79 1.64 o 0 9 1 30.74 24.91 2.50 o 1 9 1 36.26 34.92 2.83 o 2 9 1 29.95 28.37 2.66 o 3 9 1 0.15 -1.19 1.30 o 4 9 1 5.59 8.57 2.42 o -12 0 2 31.56 29.18 4.09 o -10 0 2 117.30 146.24 24.15 o -8 0 2 166.99 162.60 5.93 o -6 0 2 662.43 642.37 7.13 o -4 0 2 6.83 14.88 1.58 o -2 0 2 16739.24 13988.54 178.03 o 0 0 2 564.73 601.33 4.61 o 2 0 2 6455.94 7000.58 269.09 o 4 0 2 1945.51 2048.74 35.36 o 6 0 2 37.77 36.52 3.66 o 8 0 2 370.81 387.15 16.75 o 10 0 2 46.72 50.50 3.03 o 12 0 2 1.87 0.42 1.62 o -12 1 2 0.22 1.19 1.17 o -11 1 2 62.20 69.29 6.09 o -10 1 2 15.58 10.62 1.31 o -9 1 2 200.97 207.46 6.49 o -8 1 2 1.16 1.68 0.95 o -7 1 2 16.37 15.78 1.24 o -6 1 2 129.71 137.98 3.58 o -5 1 2 3933.00 3498.84 251.22 o -4 1 2 386.07 397.25 14.09 o -3 1 2 1013.52 1128.49 31.44 o -2 1 2 759.11 678.84 17.57 o -1 1 2 8003.61 7011.20 25.77 o 0 1 2 2.98 8.62 0.71 o 1 1 2 2404.07 2381.60 156.11 o 2 1 2 816.68 888.44 42.35 o 3 1 2 823.77 701.95 80.39 o 4 1 2 165.65 171.93 4.27 o 5 1 2 2899.52 2872.26 38.64 o 6 1 2 408.11 425.21 8.52 o 7 1 2 1.40 1.23 0.96 o 8 1 2 80.01 61.39 2.00 o 9 1 2 0.45 0.09 0.93 o 10 1 2 42.09 42.15 1.95 o 11 1 2 4.29 2.08 1.24 o 12 1 2 22.25 24.18 2.14 o -12 2 2 29.27 38.40 2.54 o -11 2 2 3.72 3.26 1.34 o -10 2 2 2.04 0.89 1.18 o -9 2 2 94.64 83.14 2.97 o -8 2 2 492.47 458.31 6.04 o -7 2 2 0.02 1.93 1.05 o -6 2 2 61.27 50.31 2.54 o -5 2 2 64.56 70.81 6.53 o -4 2 2 918.67 911.15 8.50 o -3 2 2 146.59 155.98 3.88 o -2 2 2 2.59 0.04 0.97 o -1 2 2 1409.09 1524.20 13.05 o 0 2 2 115.77 123.76 1.50 o 1 2 2 827.52 999.64 23.44 o 2 2 2 5186.57 4863.38 196.18 o 3 2 2 48.83 49.08 1.00 o 4 2 2 96.07 91.69 4.33 o 5 2 2 2.11 3.56 1.16 o 6 2 2 122.05 125.95 7.54 o 7 2 2 127.04 116.55 3.12 o 8 2 2 85.60 74.35 2.25 o 9 2 2 1.37 1.01 1.19 o 10 2 2 22.33 22.48 1.86 o 11 2 2 8.76 9.54 1.53 o -12 3 2 43.28 41.78 4.22 o -11 3 2 18.11 22.33 2.25 o -10 3 2 11.90 14.08 1.79 o -9 3 2 139.77 118.11 3.68 o -8 3 2 79.59 67.38 2.61 o -7 3 2 382.16 376.23 21.44 o -6 3 2 171.99 160.81 6.28 o -5 3 2 541.23 560.58 13.75 o -4 3 2 139.91 140.14 9.95 o -3 3 2 3378.22 3811.01 97.92 o -2 3 2 686.68 658.96 6.77 o -1 3 2 21.46 25.59 0.87 o 0 3 2 53.51 60.17 1.22 o 1 3 2 3.11 3.81 0.66 o 2 3 2 1883.69 2037.89 58.23 o 3 3 2 248.10 253.70 3.79 o 4 3 2 4.83 14.17 0.85 o 5 3 2 79.41 76.29 6.24 o 6 3 2 56.57 60.39 3.03 o 7 3 2 24.74 21.39 1.45 o 8 3 2 4.36 4.49 1.55 o 9 3 2 43.17 37.17 2.66 o 10 3 2 46.78 47.20 3.01 o 11 3 2 23.45 22.76 3.07 o -11 4 2 68.49 71.07 4.31 o -10 4 2 100.71 125.76 29.11 o -9 4 2 5.99 8.64 3.05 o -8 4 2 14.79 9.84 2.07 o -7 4 2 74.30 68.35 9.69 o -6 4 2 28.22 25.36 4.46 o -5 4 2 64.05 69.37 11.75 o -4 4 2 169.18 182.43 10.15 o -3 4 2 761.56 803.17 55.85 o -2 4 2 85.16 107.55 2.97 o -1 4 2 51.12 50.15 1.22 o 0 4 2 0.26 -0.98 2.25 o 1 4 2 9.23 11.21 0.90 o 2 4 2 41.43 46.80 1.27 o 3 4 2 411.78 493.18 13.98 o 4 4 2 77.05 75.16 1.79 o 5 4 2 334.36 321.85 18.26 o 6 4 2 34.00 32.38 2.14 o 7 4 2 342.06 303.72 11.99 o 8 4 2 38.62 36.38 2.86 o 9 4 2 9.93 10.05 1.74 o 10 4 2 55.82 59.05 3.42 o 11 4 2 3.52 1.92 1.58 o -10 5 2 35.17 35.37 3.01 o -9 5 2 0.16 0.64 1.59 o -8 5 2 9.58 12.49 2.14 o -7 5 2 155.79 144.25 15.10 o -6 5 2 53.94 50.44 10.82 o -5 5 2 0.93 1.02 1.04 o -4 5 2 82.29 89.46 3.13 o -3 5 2 1067.75 1005.17 83.49 o -2 5 2 0.23 -0.59 0.94 o -1 5 2 1.40 1.72 1.10 o 0 5 2 10.49 13.58 0.94 o 1 5 2 580.16 598.11 7.54 o 2 5 2 55.14 40.53 2.53 o 3 5 2 109.49 97.85 2.61 o 4 5 2 613.21 634.82 7.59 o 5 5 2 166.08 184.58 3.59 o 6 5 2 19.90 20.65 1.56 o 7 5 2 209.74 210.91 12.14 o 8 5 2 3.16 3.25 1.45 o 9 5 2 27.05 21.11 2.18 o 10 5 2 11.13 13.58 1.98 o -9 6 2 38.88 40.79 3.21 o -8 6 2 68.18 77.89 4.22 o -7 6 2 14.10 13.41 1.88 o -6 6 2 4.89 2.77 1.32 o -5 6 2 0.23 -1.82 1.21 o -4 6 2 44.42 39.41 2.05 o -3 6 2 0.08 -1.03 1.08 o -2 6 2 193.47 188.52 3.71 o -1 6 2 0.01 -0.41 1.04 o 0 6 2 276.73 265.14 5.54 o 1 6 2 524.23 496.61 7.53 o 2 6 2 554.38 541.54 6.14 o 3 6 2 33.84 33.08 1.85 o 4 6 2 387.32 385.24 6.17 o 5 6 2 0.44 1.78 0.85 o 6 6 2 265.91 236.05 4.49 o 7 6 2 61.78 58.45 2.43 o 8 6 2 10.27 6.95 1.65 o 9 6 2 12.12 6.79 1.65 o -8 7 2 81.69 73.36 5.97 o -7 7 2 10.04 9.33 1.42 o -6 7 2 0.00 1.54 1.97 o -5 7 2 116.18 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