#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/70/2207005.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_2207005_Fobs loop_ _publ_author_name 'Liu, Tao' 'Xu, Zhong-Miao' 'Hu, Yong-Zhou' _publ_section_title ; 2'-Hydroxy-3'-(morpholin-4-yl-methyl)-4',6'-dimethoxy-2-chloro-chalcone ; _journal_coeditor_code LH6493 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3389 _journal_page_last o3390 _journal_volume 61 _journal_year 2005 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 92.900 _cell_angle_gamma 90.000 _cell_length_a 13.4080 _cell_length_b 10.5170 _cell_length_c 29.5050 _exptl_crystal_F_000 1760.00 _reflns_d_resolution_high 0.8255 _[local]_cod_data_source_file lh6493Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' C:\XSCANS\Y2023 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 447.69 _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+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -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 10158.35 10282.94 88.37 o 4 0 0 40641.06 40505.73 248.56 o 6 0 0 1753.81 1817.74 81.61 o 8 0 0 4389.95 4551.81 135.30 o 10 0 0 17.33 118.92 85.00 o 12 0 0 394.35 300.82 106.05 o 14 0 0 2708.38 2698.06 181.53 o 16 0 0 147.23 138.90 117.52 o 1 1 0 2125.07 1986.10 41.15 o 3 1 0 13778.28 13827.81 142.69 o 5 1 0 808.45 831.68 67.92 o 7 1 0 873.17 951.06 86.30 o 9 1 0 226.93 265.28 86.78 o 11 1 0 603.33 542.68 122.15 o 13 1 0 76.10 132.89 114.86 o 15 1 0 79.45 116.63 122.81 o 0 2 0 39759.05 34282.06 239.87 o 2 2 0 2381.21 2555.13 73.49 o 4 2 0 10967.99 10871.33 147.34 o 6 2 0 5077.03 5116.18 130.87 o 8 2 0 3694.82 3536.20 147.08 o 10 2 0 217.02 187.51 103.21 o 12 2 0 14.45 22.80 108.32 o 14 2 0 259.82 339.31 129.36 o 16 2 0 0.25 -25.98 125.28 o 1 3 0 9349.57 9188.62 132.86 o 3 3 0 97.69 82.18 48.95 o 5 3 0 2057.95 2427.08 99.34 o 7 3 0 1452.37 1457.73 97.65 o 9 3 0 17.22 6.36 91.71 o 11 3 0 723.81 691.20 118.44 o 13 3 0 147.74 72.10 118.58 o 15 3 0 48.87 -11.13 138.54 o 0 4 0 4466.11 4130.03 118.51 o 2 4 0 1663.74 1558.50 79.85 o 4 4 0 937.70 806.51 81.54 o 6 4 0 1673.40 1718.83 97.85 o 8 4 0 235.10 304.86 101.09 o 10 4 0 108.62 105.68 102.67 o 12 4 0 70.01 -9.37 102.32 o 14 4 0 46.12 114.15 114.51 o 1 5 0 158.48 226.04 62.74 o 3 5 0 5011.04 5703.04 143.77 o 5 5 0 43.32 53.37 62.20 o 7 5 0 890.39 1183.93 113.34 o 9 5 0 1.21 0.53 91.71 o 11 5 0 86.98 99.84 108.68 o 13 5 0 6.49 -46.65 112.38 o 0 6 0 531.00 356.04 72.13 o 2 6 0 608.08 654.66 78.67 o 4 6 0 114.96 154.10 68.57 o 6 6 0 614.76 665.92 100.23 o 8 6 0 349.51 362.67 103.22 o 10 6 0 71.32 53.72 101.26 o 12 6 0 10.76 52.66 108.85 o 14 6 0 92.00 94.89 124.58 o 1 7 0 860.24 792.83 99.02 o 3 7 0 55.32 47.18 76.87 o 5 7 0 245.66 147.39 91.19 o 7 7 0 72.91 45.77 95.07 o 9 7 0 815.47 927.03 129.23 o 11 7 0 46.39 -9.72 106.73 o 13 7 0 67.19 60.43 124.05 o 0 8 0 14.38 -39.41 85.17 o 2 8 0 378.31 384.60 96.50 o 4 8 0 90.31 146.67 97.37 o 6 8 0 4.22 0.71 105.85 o 8 8 0 470.02 439.39 111.53 o 10 8 0 15.21 34.99 117.51 o 12 8 0 105.62 124.41 121.05 o 1 9 0 66.86 123.87 101.61 o 3 9 0 224.52 384.56 106.92 o 5 9 0 1.90 1.59 101.96 o 7 9 0 4.11 -18.02 97.19 o 9 9 0 151.89 118.93 114.69 o 11 9 0 42.87 20.85 126.35 o 0 10 0 81.46 49.13 115.57 o 2 10 0 114.65 86.77 117.52 o 4 10 0 46.03 59.20 100.37 o 6 10 0 8.62 57.96 108.14 o 8 10 0 93.10 117.16 123.88 o 10 10 0 0.04 3.18 124.93 o 1 11 0 770.35 907.18 156.79 o 3 11 0 74.55 43.12 126.35 o 5 11 0 1.71 -70.68 117.69 o 7 11 0 7.68 10.43 118.22 o 0 12 0 204.37 269.15 129.01 o 2 12 0 14.20 67.68 126.34 o 4 12 0 0.46 41.00 118.04 o -15 1 1 64.24 115.21 127.94 o -13 1 1 1672.29 1864.22 159.17 o -11 1 1 2800.19 2674.57 152.92 o -9 1 1 656.00 642.97 91.93 o -7 1 1 18067.72 18981.93 242.36 o -5 1 1 1511.30 1468.99 79.31 o -3 1 1 23119.92 24148.72 188.76 o -1 1 1 9599.70 10523.37 84.69 o 1 1 1 45859.28 45045.79 185.70 o 3 1 1 125.55 143.52 47.90 o 5 1 1 1478.55 1459.35 75.94 o 7 1 1 90.37 151.62 65.56 o 9 1 1 359.41 319.56 86.96 o 11 1 1 1921.85 1888.09 137.45 o 13 1 1 773.88 952.63 132.58 o 15 1 1 10.64 99.31 124.58 o -16 2 1 122.94 120.70 141.02 o -14 2 1 3.88 -3.53 121.57 o -12 2 1 2534.88 2608.16 168.10 o -10 2 1 14.88 -13.43 104.43 o -8 2 1 448.32 506.43 93.33 o -6 2 1 1043.24 1171.50 89.86 o -4 2 1 376.39 338.73 66.47 o -2 2 1 14236.29 14019.51 140.81 o 0 2 1 42558.83 36037.37 945.04 o 2 2 1 98989.80 107699.05 1844.49 o 4 2 1 779.73 784.48 59.96 o 6 2 1 79.72 28.81 65.74 o 8 2 1 758.67 843.54 94.94 o 10 2 1 838.28 821.05 117.75 o 12 2 1 668.51 613.21 127.10 o 14 2 1 36.84 98.60 115.04 o -15 3 1 147.32 228.67 134.30 o -13 3 1 135.08 130.95 121.58 o -11 3 1 168.19 154.28 114.16 o -9 3 1 2754.85 2681.93 147.11 o -7 3 1 592.38 702.73 86.45 o -5 3 1 17402.98 18680.48 221.28 o -3 3 1 1740.00 1742.14 76.33 o -1 3 1 1240.57 1359.39 70.47 o 1 3 1 65.10 29.51 50.01 o 3 3 1 79.25 60.97 49.66 o 5 3 1 241.16 220.23 72.11 o 7 3 1 686.29 681.92 79.38 o 9 3 1 1617.12 1626.88 118.16 o 11 3 1 46.77 115.04 106.73 o 13 3 1 3.80 -17.85 114.33 o 15 3 1 171.45 116.99 137.66 o -14 4 1 122.17 143.85 132.54 o -12 4 1 187.50 189.27 107.45 o -10 4 1 698.37 696.85 121.45 o -8 4 1 7.77 22.09 87.12 o -6 4 1 3223.63 3483.40 120.12 o -4 4 1 2506.65 2782.62 102.56 o -2 4 1 2135.65 2457.59 88.21 o 0 4 1 955.56 889.72 52.73 o 2 4 1 679.82 636.63 63.84 o 4 4 1 5102.98 5068.05 128.57 o 6 4 1 2266.42 2415.35 107.10 o 8 4 1 5225.84 5303.14 172.01 o 10 4 1 282.34 249.02 99.15 o 12 4 1 35.14 -23.15 100.55 o 14 4 1 53.54 -23.50 123.52 o -13 5 1 56.04 183.60 114.51 o -11 5 1 133.35 158.51 101.79 o -9 5 1 192.06 10.25 90.84 o -7 5 1 2734.61 2807.73 135.61 o -5 5 1 1039.89 1145.10 91.25 o -3 5 1 5067.74 5466.87 156.74 o -1 5 1 2131.68 2046.07 95.09 o 1 5 1 109.66 109.39 60.09 o 3 5 1 10490.60 10773.70 186.56 o 5 5 1 20.99 32.51 68.39 o 7 5 1 4456.10 4650.16 159.69 o 9 5 1 43.82 99.84 99.84 o 11 5 1 1101.73 1099.38 129.24 o 13 5 1 4.08 39.94 105.67 o -14 6 1 150.52 215.24 133.24 o -12 6 1 47.54 56.55 114.68 o -10 6 1 472.47 443.82 114.89 o -8 6 1 13.43 19.26 95.24 o -6 6 1 16.64 3.00 85.17 o -4 6 1 176.80 148.27 86.07 o -2 6 1 700.58 727.02 86.10 o 0 6 1 7.58 -12.98 43.57 o 2 6 1 301.19 321.50 73.35 o 4 6 1 636.33 637.67 85.03 o 6 6 1 37.91 53.90 82.35 o 8 6 1 5.28 25.27 92.77 o 10 6 1 87.73 74.93 101.08 o 12 6 1 0.03 -43.47 106.20 o 14 6 1 1.25 -36.05 128.29 o -13 7 1 24.39 -17.14 123.34 o -11 7 1 21.66 53.54 109.03 o -9 7 1 74.58 116.98 111.68 o -7 7 1 4.06 37.99 95.24 o -5 7 1 52.02 44.88 92.77 o -3 7 1 127.94 121.58 82.70 o -1 7 1 357.98 351.20 84.49 o 1 7 1 54.34 30.57 76.87 o 3 7 1 23.89 -24.92 80.40 o 5 7 1 580.23 482.93 104.82 o 7 7 1 198.61 186.80 106.03 o 9 7 1 476.36 437.81 117.89 o 11 7 1 77.25 98.43 107.44 o 13 7 1 126.37 133.77 127.23 o -12 8 1 5.28 -37.81 124.40 o -10 8 1 499.59 459.36 137.33 o -8 8 1 118.21 69.10 112.92 o -6 8 1 1.30 -14.31 100.72 o -4 8 1 2.12 22.09 94.36 o -2 8 1 431.34 458.67 99.69 o 0 8 1 93.22 99.75 61.91 o 2 8 1 1005.76 1079.99 119.35 o 4 8 1 340.67 362.49 101.45 o 6 8 1 2503.40 2450.39 160.14 o 8 8 1 692.51 613.91 117.37 o 10 8 1 71.42 6.36 110.62 o 12 8 1 1.35 -34.10 113.62 o -11 9 1 80.00 47.36 127.41 o -9 9 1 90.60 72.10 121.75 o -7 9 1 23.04 -24.03 102.67 o -5 9 1 290.74 236.11 103.56 o -3 9 1 171.58 225.14 105.68 o -1 9 1 13.26 108.14 100.90 o 1 9 1 24.07 35.16 100.19 o 3 9 1 0.09 13.96 98.78 o 5 9 1 139.80 175.13 103.38 o 7 9 1 15.64 14.67 112.38 o 9 9 1 53.01 -7.25 128.29 o 11 9 1 46.22 17.49 129.35 o -10 10 1 9.34 126.17 129.52 o -8 10 1 7.56 -18.73 117.16 o -6 10 1 36.35 110.09 112.39 o -4 10 1 0.71 37.99 103.37 o -2 10 1 1148.16 1272.49 152.41 o 0 10 1 1048.73 1034.79 96.50 o 2 10 1 49.45 42.59 106.91 o 4 10 1 152.59 175.83 110.63 o 6 10 1 62.77 64.50 111.68 o 8 10 1 1.57 24.56 110.26 o 10 10 1 6.58 -20.67 120.69 o -7 11 1 28.02 48.59 120.69 o -5 11 1 20.18 68.03 112.39 o -3 11 1 31.72 15.02 109.91 o -1 11 1 597.55 775.42 154.84 o 1 11 1 5.93 113.80 133.94 o 3 11 1 176.80 80.05 127.77 o 5 11 1 5.15 59.37 112.91 o 7 11 1 13.39 -7.24 111.32 o -4 12 1 21.25 49.83 111.86 o -2 12 1 186.14 207.11 126.00 o 0 12 1 328.32 272.57 111.25 o 2 12 1 23.53 0.00 130.94 o 4 12 1 14.53 -25.80 125.28 o -16 0 2 50.92 51.07 122.81 o -14 0 2 2350.34 2158.04 172.48 o -12 0 2 1050.11 1139.87 127.48 o -10 0 2 1352.59 1230.41 114.60 o -8 0 2 498.29 608.46 82.73 o -6 0 2 715.06 746.25 64.90 o -4 0 2 42178.13 42789.98 258.28 o -2 0 2 77898.86 85769.17 1337.41 o 0 0 2 5896.57 5296.94 48.59 o 2 0 2 955.74 845.83 46.60 o 4 0 2 26341.15 25673.79 214.98 o 6 0 2 24.88 29.33 52.66 o 8 0 2 108.51 81.11 69.98 o 10 0 2 1640.69 1384.52 123.29 o 12 0 2 27.77 41.00 103.02 o 14 0 2 1220.86 1028.66 148.87 o 16 0 2 45.56 57.08 131.82 o -15 1 2 27.14 40.64 122.63 o -13 1 2 165.26 117.70 131.13 o -11 1 2 1255.71 1188.15 134.75 o -9 1 2 817.04 732.33 99.72 o -7 1 2 4192.60 4757.89 141.18 o -5 1 2 6463.44 6985.32 134.45 o -3 1 2 7316.49 7077.40 122.33 o -1 1 2 6991.40 7416.41 82.47 o 1 1 2 19121.05 16128.45 126.22 o 3 1 2 5162.66 4967.50 96.49 o 5 1 2 1785.41 1935.65 89.78 o 7 1 2 1130.04 1132.74 86.14 o 9 1 2 249.14 229.58 82.54 o 11 1 2 127.79 178.13 96.84 o 13 1 2 1.53 34.63 115.03 o 15 1 2 3.88 -11.13 132.00 o -16 2 2 8.29 -85.88 125.28 o -14 2 2 178.56 217.36 124.23 o -12 2 2 273.57 311.58 123.89 o -10 2 2 94.10 52.66 100.37 o -8 2 2 3681.93 3921.38 148.14 o -6 2 2 611.11 664.09 78.15 o -4 2 2 165.60 196.01 50.73 o -2 2 2 10770.49 11573.99 129.04 o 0 2 2 6176.51 5642.14 68.10 o 2 2 2 269.59 253.34 53.21 o 4 2 2 307.22 320.49 52.68 o 6 2 2 3650.11 3610.91 112.60 o 8 2 2 549.44 732.74 84.15 o 10 2 2 351.14 356.31 107.28 o 12 2 2 344.17 267.58 110.81 o 14 2 2 401.42 374.15 127.25 o -15 3 2 22.84 -50.01 123.52 o -13 3 2 249.34 324.65 124.06 o -11 3 2 633.87 524.29 130.63 o -9 3 2 1535.37 1540.65 135.67 o -7 3 2 3816.03 4183.77 135.77 o -5 3 2 429.02 521.32 81.32 o -3 3 2 4713.89 4942.20 103.64 o -1 3 2 12282.33 12525.14 150.87 o 1 3 2 22130.09 21242.66 203.44 o 3 3 2 3.68 209.22 57.78 o 5 3 2 8805.96 9407.49 179.84 o 7 3 2 284.17 310.01 74.23 o 9 3 2 50.19 26.33 86.76 o 11 3 2 9.92 5.30 98.42 o 13 3 2 20.10 -37.11 111.15 o 15 3 2 47.39 21.91 148.97 o -14 4 2 61.66 66.09 122.28 o -12 4 2 42.05 89.06 101.08 o -10 4 2 41.15 46.47 105.67 o -8 4 2 2160.23 2161.60 130.24 o -6 4 2 15.71 53.01 70.15 o -4 4 2 853.32 1072.60 80.64 o -2 4 2 11234.35 12113.04 167.31 o 0 4 2 4788.24 4383.09 85.27 o 2 4 2 1426.35 1462.46 79.65 o 4 4 2 384.16 509.27 71.06 o 6 4 2 148.67 146.51 67.33 o 8 4 2 18.47 -9.37 86.06 o 10 4 2 7.96 -42.23 99.66 o 12 4 2 21.84 -28.45 98.43 o 14 4 2 37.21 101.43 111.50 o -13 5 2 16.19 -30.04 114.15 o -11 5 2 197.07 244.05 107.09 o -9 5 2 8.57 23.86 106.38 o -7 5 2 79.58 104.61 86.94 o -5 5 2 406.25 395.06 82.37 o -3 5 2 21408.42 23632.29 265.76 o -1 5 2 108.08 145.97 65.03 o 1 5 2 5873.50 5615.72 142.17 o 3 5 2 86.23 23.86 68.92 o 5 5 2 1020.43 879.27 89.31 o 7 5 2 373.09 384.25 94.21 o 9 5 2 277.16 303.27 102.86 o 11 5 2 0.06 41.70 108.32 o 13 5 2 57.89 89.24 110.44 o -14 6 2 112.38 226.37 142.78 o -12 6 2 27.04 -31.81 114.33 o -10 6 2 91.30 140.13 104.08 o -8 6 2 47.19 40.64 94.72 o -6 6 2 235.02 249.90 96.67 o -4 6 2 6303.73 6817.67 179.48 o -2 6 2 1394.27 1330.83 96.41 o 0 6 2 139.31 135.34 48.57 o 2 6 2 0.93 -6.54 65.03 o 4 6 2 1081.10 1099.27 95.50 o 6 6 2 31.99 47.71 81.11 o 8 6 2 43.61 117.51 89.06 o 10 6 2 482.21 349.43 110.82 o 12 6 2 105.57 55.13 105.50 o 14 6 2 0.06 71.92 118.22 o -13 7 2 5.57 1.06 124.93 o -11 7 2 50.05 109.91 109.21 o -9 7 2 3.70 29.86 103.55 o -7 7 2 290.83 480.72 106.57 o -5 7 2 1426.29 1496.62 125.04 o -3 7 2 90.95 48.60 89.59 o -1 7 2 490.42 560.35 93.16 o 1 7 2 561.96 535.98 89.09 o 3 7 2 1028.57 864.51 101.15 o 5 7 2 364.80 235.42 98.45 o 7 7 2 1566.40 1336.91 132.29 o 9 7 2 830.50 786.32 128.52 o 11 7 2 22.82 89.77 112.39 o 13 7 2 62.39 145.26 121.05 o -12 8 2 16.74 -74.39 122.99 o -10 8 2 12.10 -96.66 112.56 o -8 8 2 89.18 116.63 104.08 o -6 8 2 11.20 40.47 98.43 o -4 8 2 25.86 -2.47 90.47 o -2 8 2 272.00 217.91 94.91 o 0 8 2 18.92 48.49 60.22 o 2 8 2 106.86 134.66 102.14 o 4 8 2 0.13 -4.42 94.54 o 6 8 2 276.39 255.73 115.05 o 8 8 2 349.09 242.13 113.64 o 10 8 2 47.14 99.31 108.15 o 12 8 2 9.14 -9.01 127.40 o -11 9 2 96.95 160.45 126.17 o -9 9 2 85.91 240.86 127.23 o -7 9 2 237.73 212.42 113.10 o -5 9 2 770.54 829.26 130.46 o -3 9 2 89.03 83.41 101.79 o -1 9 2 120.02 141.20 104.79 o 1 9 2 1250.03 1216.59 129.79 o 3 9 2 10.75 3.00 95.95 o 5 9 2 209.47 110.98 104.97 o 7 9 2 463.52 328.22 118.42 o 9 9 2 583.41 635.25 140.52 o 11 9 2 0.05 84.64 127.23 o -10 10 2 72.78 87.47 136.42 o -8 10 2 51.65 28.27 113.27 o -6 10 2 187.08 181.67 109.74 o -4 10 2 317.94 234.88 115.41 o -2 10 2 183.21 161.88 118.58 o 0 10 2 67.01 55.87 76.89 o 2 10 2 151.95 111.69 107.80 o 4 10 2 0.83 49.30 106.73 o 6 10 2 148.95 162.23 113.81 o 8 10 2 189.72 259.78 121.23 o -7 11 2 40.00 19.61 124.93 o -5 11 2 3.80 -91.36 110.09 o -3 11 2 0.01 -36.75 110.44 o -1 11 2 1920.80 1823.49 193.85 o 1 11 2 1409.33 1338.20 169.93 o 3 11 2 36.11 -6.54 115.92 o 5 11 2 3.01 9.19 108.32 o 7 11 2 34.35 -15.73 115.21 o -4 12 2 26.49 108.85 123.69 o -2 12 2 2.81 -27.74 119.98 o 0 12 2 33.32 32.82 88.37 o 2 12 2 289.37 256.78 137.32 o 4 12 2 138.40 120.70 129.89 o -15 1 3 184.25 141.38 129.71 o -13 1 3 789.22 796.37 126.22 o -11 1 3 2317.61 2237.11 154.47 o -9 1 3 0.44 35.16 85.35 o -7 1 3 1093.32 1119.97 102.59 o -5 1 3 7995.29 8651.74 151.27 o -3 1 3 3007.21 2984.28 84.74 o -1 1 3 5984.51 5806.55 78.23 o 1 1 3 1251.75 950.57 45.58 o 3 1 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