#------------------------------------------------------------------------------ #$Date: 2016-04-03 04:14:40 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181153 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/32/2223204.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_2223204_Fobs loop_ _publ_author_name 'Gade, Narendar Reddy' 'Manjula, Y.' 'Iqbal, Javed' 'Vishweshwar, Peddy' _publ_section_title ; 1-[(4S)-4-Benzyl-2-thioxo-1,3-thiazolidin-3-yl]propan-1-one ; _journal_coeditor_code TK2514 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2159 _journal_volume 65 _journal_year 2009 _space_group_IT_number 4 _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _cod_data_source_file tk2514Isup2.hkl _cod_data_source_block I loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_meas _refln_F_squared_sigma _refln_F_squared_calc _refln_observed_status 1 -5 0 40634.50 5.06 40668.45 o 2 -5 0 1236.23 5.29 956.74 o 3 -5 0 9755.51 8.82 10451.00 o 4 -5 0 58187.09 34.57 53613.95 o 5 -5 0 625.00 37.95 432.45 o 6 -5 0 6857.50 21.44 4046.21 o 7 -5 0 1369.74 40.45 1532.29 o 8 -5 0 6258.39 28.62 6518.23 o 9 -5 0 5375.82 37.33 4837.40 o 1 -4 0 5979.93 3.28 7124.27 o 2 -4 0 13082.78 5.24 11214.79 o 3 -4 0 84047.81 49.84 83948.92 o 4 -4 0 9862.48 12.46 1295.93 o 5 -4 0 103851.51 24.90 99605.09 o 6 -4 0 7015.74 20.88 6774.67 o 7 -4 0 1044.58 41.86 1385.50 o 8 -4 0 23247.10 27.67 22063.98 o 9 -4 0 2462.14 68.06 2621.69 o 10 -4 0 191.82 151.04 46.45 o 1 -3 0 34946.56 5.15 38307.35 o 2 -3 0 15838.22 5.71 12981.99 o 3 -3 0 142982.30 21.62 112108.12 o 4 -3 0 40642.56 12.18 37018.66 o 5 -3 0 128035.15 21.07 124362.19 o 6 -3 0 500.42 53.73 176.39 o 7 -3 0 20546.36 28.84 19740.50 o 8 -3 0 11004.01 26.21 11550.38 o 9 -3 0 8830.36 31.92 9338.91 o 10 -3 0 1979.36 50.13 2497.92 o 0 -2 0 87272.98 21.90 76236.02 o 3 -2 0 3844.00 7.40 4135.63 o 4 -2 0 39704.55 11.16 40668.45 o 5 -2 0 28398.99 10.11 29448.90 o 6 -2 0 49782.53 21.25 52647.23 o 7 -2 0 16320.06 45.43 16452.74 o 8 -2 0 4452.89 42.38 5310.29 o 9 -2 0 3809.36 34.57 4180.70 o 10 -2 0 3893.76 45.56 2603.82 o 11 -2 0 752.40 81.18 1283.38 o 2 -1 0 14054.10 4.08 13342.86 o 3 -1 0 149181.34 18.66 154738.02 o 4 -1 0 123453.85 65.61 125721.67 o 5 -1 0 113643.15 19.80 119118.78 o 6 -1 0 47882.19 10.11 45677.15 o 7 -1 0 40888.88 20.34 42810.42 o 8 -1 0 19293.21 168.22 18012.27 o 9 -1 0 10209.08 44.22 10096.75 o 10 -1 0 1256.70 68.89 1573.61 o 11 -1 0 207.07 150.80 99.22 o 1 0 0 54620.36 34.11 54263.32 o 2 0 0 97163.12 16.08 78667.64 o 5 0 0 141090.38 24.80 102605.58 o 6 0 0 22943.16 15.68 3740.95 o 7 0 0 1800.30 405.22 25.68 o 8 0 0 72167.45 50.13 73937.58 o 9 0 0 5756.26 210.54 1209.35 o 10 0 0 962.86 126.11 659.90 o 11 0 0 5218.62 32.72 5541.98 o 2 1 0 14448.04 4.24 14666.03 o 3 1 0 161362.89 20.07 157361.24 o 4 1 0 122871.28 21.81 130222.54 o 5 1 0 117429.58 146.89 119118.78 o 6 1 0 46716.50 16.97 45007.35 o 7 1 0 40497.54 26.42 41518.64 o 8 1 0 17848.96 46.24 18153.27 o 9 1 0 9560.93 34.69 10096.75 o 10 1 0 1304.65 33.52 1546.01 o 11 1 0 13.84 2137.21 106.30 o 0 2 0 91954.50 17.39 75178.20 o 2 2 0 241650.90 25.40 246136.96 o 3 2 0 3960.18 14.21 4340.39 o 4 2 0 41075.13 10.89 40598.00 o 5 2 0 27122.80 9.92 29568.97 o 6 2 0 52289.97 19.01 53533.05 o 7 2 0 13843.88 20.88 15875.10 o 8 2 0 4831.64 44.89 5234.16 o 9 2 0 3533.11 49.14 3979.79 o 10 2 0 3655.41 65.77 2711.93 o 11 2 0 781.76 92.74 1283.38 o 1 3 0 37337.83 7.51 40316.80 o 2 3 0 14522.66 6.45 11512.85 o 3 3 0 135343.05 20.34 111290.45 o 4 3 0 39128.80 9.73 37490.87 o 5 3 0 124340.86 19.89 124732.23 o 6 3 0 562.64 43.30 356.20 o 7 3 0 18561.34 22.85 19495.73 o 8 3 0 10891.01 37.95 11475.38 o 9 3 0 7722.89 49.28 9103.98 o 10 3 0 1949.22 69.56 2480.48 o 0 4 0 348064.60 41.47 344560.95 o 1 4 0 6393.60 8.41 7788.05 o 2 4 0 12287.72 10.89 10775.04 o 3 4 0 86036.62 14.44 84151.57 o 4 4 0 10461.20 13.40 1173.16 o 5 4 0 99187.20 30.14 99274.45 o 6 4 0 6467.38 21.53 6832.32 o 7 4 0 1048.46 37.33 1424.80 o 8 4 0 23473.30 45.43 22376.57 o 9 4 0 2141.84 56.85 2497.92 o 10 4 0 137.59 178.49 44.10 o 1 5 0 43986.67 15.21 42305.71 o 2 5 0 1169.64 20.98 811.37 o 3 5 0 9168.06 15.84 10558.46 o 4 5 0 53977.23 41.47 53371.44 o 5 5 0 527.62 24.70 548.35 o 6 5 0 5036.74 47.20 3762.36 o 7 5 0 1181.30 47.33 1451.31 o 8 5 0 6627.59 55.35 6631.59 o 9 5 0 4182.21 58.06 4813.12 o 0 6 0 45079.78 31.02 40176.57 o 1 6 0 13356.42 32.38 13872.85 o 2 6 0 30842.38 32.49 29809.86 o 3 6 0 4553.55 60.37 4432.98 o 4 6 0 12523.85 32.49 14581.50 o 5 6 0 178.76 277.89 687.11 o 6 6 0 915.06 32.04 1270.89 o 7 6 0 1260.25 45.29 1629.56 o 1 7 0 9904.23 70.90 10486.76 o 2 7 0 20337.61 23.23 20036.23 o 3 7 0 24752.73 29.48 25177.80 o 4 7 0 1319.87 47.06 1359.60 o 5 7 0 3430.44 94.09 4573.70 o 6 7 0 4359.96 123.88 4935.12 o 7 7 0 2533.11 106.50 2840.83 o 0 8 0 8137.84 114.92 8904.99 o 1 8 0 5716.87 74.48 6377.91 o 2 8 0 1695.79 39.44 1744.38 o 3 8 0 3075.81 57.30 3698.32 o 4 8 0 348.94 34.22 418.04 o 5 8 0 723.07 31.58 1011.55 o 1 9 0 1788.44 64.16 2144.56 o 2 9 0 1869.70 66.59 1643.70 o -5 -6 1 2490.01 18.06 2934.74 o -9 -5 1 2465.12 39.44 3146.71 o -8 -5 1 3473.92 36.48 3719.61 o -7 -5 1 15281.90 23.91 15351.07 o -6 -5 1 8125.22 21.07 8099.54 o -5 -5 1 4015.76 19.54 4340.39 o -4 -5 1 51401.96 31.58 49799.83 o -3 -5 1 18534.10 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5256.25 35.64 5464.20 o 9 -4 1 5760.81 64.48 6377.91 o 10 -4 1 795.24 71.91 1090.86 o -10 -3 1 3387.24 45.97 3366.06 o -9 -3 1 5436.11 28.62 6239.11 o -8 -3 1 4287.63 57.76 4203.33 o -7 -3 1 23436.55 36.72 24352.80 o -6 -3 1 2533.11 50.41 3488.83 o -5 -3 1 3048.14 25.10 2972.73 o -4 -3 1 159840.04 23.33 160846.43 o -3 -3 1 120603.40 18.49 119360.16 o -2 -3 1 50189.44 9.55 53290.73 o -1 -3 1 8932.14 7.73 8971.08 o 0 -3 1 70479.63 31.70 67162.73 o 1 -3 1 39756.37 6.30 40598.00 o 2 -3 1 75641.50 12.67 77982.94 o 3 -3 1 1402.50 12.60 2326.29 o 4 -3 1 46397.16 13.03 42810.42 o 5 -3 1 94347.27 26.52 90660.19 o 6 -3 1 65910.29 43.16 63060.82 o 7 -3 1 24979.80 29.48 24791.09 o 8 -3 1 2948.49 39.44 2730.16 o 9 -3 1 10594.58 28.20 9406.59 o 10 -3 1 437.65 106.09 581.57 o -11 -2 1 2804.76 50.69 3366.06 o -10 -2 1 14042.25 42.25 15135.31 o -9 -2 1 3412.90 58.68 3783.83 o -8 -2 1 2089.40 40.83 2766.81 o -7 -2 1 113097.69 73.27 111874.19 o -6 -2 1 1627.32 35.64 2209.79 o -5 -2 1 2692.57 25.50 2428.53 o -4 -2 1 64974.01 14.90 61317.68 o -3 -2 1 101289.43 14.29 99164.36 o -1 -2 1 21231.40 4.58 19495.73 o 3 -2 1 29701.08 7.95 30051.72 o 4 -2 1 6162.25 7.45 9271.48 o 5 -2 1 132219.50 18.49 132757.23 o 6 -2 1 63902.78 23.91 64206.95 o 7 -2 1 8920.80 25.50 8545.89 o 8 -2 1 1027.20 44.36 1505.05 o 9 -2 1 13096.51 31.25 13262.24 o 10 -2 1 5079.41 41.47 5386.97 o 11 -2 1 907.82 67.90 1863.12 o -11 -1 1 599.27 58.68 967.58 o -10 -1 1 187.14 107.95 109.94 o -9 -1 1 3650.58 52.56 4861.74 o -8 -1 1 320.41 107.95 532.10 o -7 -1 1 27519.49 25.60 30844.53 o -6 -1 1 32396.40 15.13 35290.92 o -5 -1 1 122619.03 17.64 129844.44 o -3 -1 1 78428.00 13.91 85270.53 o 3 -1 1 80089.00 10.56 82939.32 o 4 -1 1 176458.80 26.94 176341.12 o 5 -1 1 42911.12 11.22 42882.76 o 6 -1 1 25024.08 14.36 27560.89 o 7 -1 1 8770.32 23.33 10273.11 o 8 -1 1 24077.73 31.02 23756.54 o 9 -1 1 12512.66 29.59 14204.14 o 10 -1 1 5584.57 33.52 6518.23 o 11 -1 1 71.91 362.90 247.36 o -11 0 1 5622.00 65.45 5912.23 o -10 0 1 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1056.51 o -9 5 1 2277.20 57.15 3107.62 o -8 5 1 3333.91 62.09 3571.89 o -7 5 1 14424.01 27.46 15221.43 o -6 5 1 8047.88 49.14 8068.12 o -5 5 1 4107.53 46.65 4716.62 o -4 5 1 47432.48 34.22 49410.62 o -3 5 1 16972.88 17.47 16904.09 o -2 5 1 63217.04 19.45 62622.74 o -1 5 1 51329.43 18.15 49955.94 o 0 5 1 21779.86 13.03 19107.29 o 1 5 1 54019.06 17.81 52406.92 o 2 5 1 17484.77 14.90 17546.26 o 3 5 1 38990.45 16.32 39757.34 o 4 5 1 84390.25 48.02 82236.23 o 5 5 1 10510.35 22.56 11214.79 o 6 5 1 1791.83 38.07 1773.70 o 7 5 1 9194.89 37.58 9004.21 o 8 5 1 7584.67 72.76 6774.67 o 9 5 1 453.69 119.03 668.91 o -8 6 1 2356.13 113.85 2972.73 o -7 6 1 6663.46 85.75 8353.13 o -6 6 1 704.90 43.16 1022.70 o -5 6 1 2710.24 51.70 2859.49 o -4 6 1 8319.26 44.36 9372.72 o -3 6 1 13467.60 29.05 15006.59 o -2 6 1 40216.29 35.40 41234.27 o -1 6 1 8006.67 38.19 6518.23 o 0 6 1 14232.49 35.76 14581.50 o 1 6 1 68079.25 45.43 69170.20 o 2 6 1 8994.63 59.14 9237.86 o 3 6 1 10471.43 33.87 10775.04 o 4 6 1 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1130.30 43.43 1908.65 o 2 9 1 195.44 60.53 102.73 o -7 -6 2 5176.80 26.21 5009.06 o -6 -6 2 40.32 229.22 89.05 o -5 -6 2 9755.51 17.72 10344.08 o -4 -6 2 22114.66 18.75 24462.01 o -3 -6 2 313.64 23.72 469.56 o -1 -6 2 3886.28 8.58 3848.60 o -9 -5 2 1858.47 43.56 2209.79 o -8 -5 2 250.27 101.20 137.09 o -7 -5 2 7703.57 25.60 7604.09 o -6 -5 2 12067.02 18.15 12430.47 o -5 -5 2 9922.15 19.71 10237.72 o -4 -5 2 34596.00 27.77 35818.13 o -3 -5 2 15358.64 8.47 14329.37 o -2 -5 2 16525.10 9.92 16407.94 o -1 -5 2 42386.57 12.67 42593.75 o 0 -5 2 15047.93 7.95 13181.86 o 1 -5 2 8071.23 12.67 8610.63 o 2 -5 2 9169.98 6.66 10811.35 o 3 -5 2 466.99 19.71 861.92 o 4 -5 2 6930.56 14.67 6603.16 o 5 -5 2 29223.90 26.21 30721.89 o 6 -5 2 4264.09 23.52 4861.74 o 7 -5 2 16223.12 76.56 13464.25 o 8 -5 2 7071.13 28.30 6919.26 o 9 -5 2 1644.30 61.78 1258.46 o -10 -4 2 776.74 84.82 1011.55 o -9 -4 2 5932.08 46.51 5993.13 o -8 -4 2 37245.14 68.72 35685.96 o -7 -4 2 5162.42 30.14 4813.12 o -6 -4 2 13402.69 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