#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/00/57/2005785.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_2005785_Fobs loop_ _publ_author_name 'Li, S.' 'Lundquist, K.' 'Stomberg, R.' _publ_section_title ; (Z)-2-Acetoxy-3,3',4'-trimethoxystilbene ; _journal_issue 12 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 3118 _journal_page_last 3121 _journal_volume 52 _journal_year 1996 _space_group_IT_number 61 _symmetry_space_group_name_Hall '-P 2ac 2ab' _symmetry_space_group_name_H-M 'P b c a' _exptl_crystal_F_000 1392.00 _[local]_cod_data_source_file ka1212sup2.hkl _[local]_cod_data_source_block l6 #BEGIN Tags that were not found in dictionaries: _shelx_title ' rsl6=C19H20O5 (CAD4,951218-20)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 292.48 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries 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 4208.38 4108.88 130.95 o 4 0 0 7278.33 7362.59 236.45 o 6 0 0 4002.04 3837.55 138.97 o 8 0 0 377.60 385.16 17.97 o 10 0 0 4917.23 4991.41 189.45 o 12 0 0 130.40 111.30 15.42 o 14 0 0 107.16 103.09 19.98 o 16 0 0 187.06 203.42 20.97 o 18 0 0 98.20 -9.68 49.81 o 20 0 0 17.12 -11.20 52.54 o 2 1 0 22134.88 23031.68 703.82 o 4 1 0 769.61 819.48 34.35 o 6 1 0 8586.10 8493.90 280.29 o 8 1 0 1515.48 1726.00 68.92 o 10 1 0 120.38 89.50 14.00 o 12 1 0 4.38 8.91 40.83 o 14 1 0 2353.85 2374.89 102.25 o 16 1 0 260.61 235.73 22.62 o 18 1 0 30.50 4.89 51.10 o 20 1 0 109.34 88.26 27.28 o 0 2 0 52827.07 54792.94 1664.82 o 2 2 0 12992.98 12944.04 408.75 o 4 2 0 5870.21 5953.97 202.74 o 6 2 0 107.39 125.91 11.03 o 8 2 0 1146.91 1240.63 49.92 o 10 2 0 558.12 563.39 26.68 o 12 2 0 144.02 146.20 17.99 o 14 2 0 195.05 278.75 22.83 o 16 2 0 25.90 21.86 42.63 o 18 2 0 123.40 154.05 24.42 o 20 2 0 2.34 -20.97 25.53 o 2 3 0 358.19 365.43 16.87 o 4 3 0 4702.56 4711.54 173.48 o 6 3 0 19.33 30.52 10.56 o 8 3 0 10.99 8.92 13.02 o 10 3 0 1782.53 1828.54 72.83 o 12 3 0 740.81 721.73 34.62 o 14 3 0 159.86 175.21 21.93 o 16 3 0 0.00 -4.67 48.25 o 18 3 0 2.02 -16.06 51.61 o 20 3 0 0.22 -14.65 25.90 o 0 4 0 5612.99 6092.66 220.15 o 2 4 0 10527.00 11078.48 372.25 o 4 4 0 2288.22 2256.94 89.50 o 6 4 0 649.34 715.74 31.12 o 8 4 0 0.15 -81.78 38.91 o 10 4 0 876.01 878.27 39.00 o 12 4 0 1.61 -15.65 46.29 o 14 4 0 31.33 22.28 52.16 o 16 4 0 4.17 5.07 49.91 o 18 4 0 1.20 27.59 23.90 o 2 5 0 894.92 912.20 39.19 o 4 5 0 9.06 9.19 40.77 o 6 5 0 132.00 139.38 19.52 o 8 5 0 29.33 7.20 36.73 o 10 5 0 65.55 -3.99 48.67 o 12 5 0 751.81 793.48 39.63 o 14 5 0 63.31 56.74 23.00 o 16 5 0 21.83 5.58 56.62 o 18 5 0 2.11 6.25 55.55 o 0 6 0 22.50 18.52 16.76 o 2 6 0 221.48 208.61 22.23 o 4 6 0 1802.47 1775.43 78.61 o 6 6 0 489.07 521.65 30.09 o 8 6 0 223.91 221.76 25.02 o 10 6 0 40.33 89.00 22.52 o 12 6 0 19.56 -66.07 62.03 o 14 6 0 0.57 -22.41 60.34 o 16 6 0 1.39 0.00 58.77 o 2 7 0 47.59 17.62 49.07 o 4 7 0 171.96 197.07 23.67 o 6 7 0 260.73 234.88 27.99 o 8 7 0 0.94 10.04 51.18 o 10 7 0 13.70 16.14 23.66 o 12 7 0 23.49 6.98 26.89 o 14 7 0 0.05 36.71 26.12 o 0 8 0 4.40 -5.23 54.11 o 2 8 0 82.70 126.51 25.71 o 4 8 0 90.29 66.85 27.69 o 6 8 0 105.12 124.12 26.89 o 8 8 0 52.67 -52.81 58.39 o 10 8 0 0.00 -62.22 59.68 o 2 9 0 3.28 -1.24 28.09 o 4 9 0 26.05 31.72 59.85 o 1 1 1 322.15 284.78 13.31 o 2 1 1 6925.12 7061.36 224.19 o 3 1 1 3291.65 3163.19 110.06 o 4 1 1 9.48 8.89 7.39 o 5 1 1 5.07 6.29 20.87 o 6 1 1 1264.47 1266.06 51.11 o 7 1 1 1380.25 1439.44 58.21 o 8 1 1 2437.47 2679.97 111.97 o 9 1 1 4455.49 4769.96 179.53 o 10 1 1 2.39 12.17 28.50 o 11 1 1 416.81 460.07 24.06 o 12 1 1 143.06 144.30 17.27 o 13 1 1 12.80 27.18 14.99 o 14 1 1 0.16 12.46 16.67 o 15 1 1 21.83 29.05 17.81 o 16 1 1 37.52 -71.41 49.53 o 17 1 1 2.15 -59.05 41.38 o 18 1 1 44.20 47.03 23.92 o 19 1 1 47.62 61.16 21.79 o 20 1 1 0.01 21.51 23.57 o 21 1 1 8.92 -36.40 51.48 o 0 2 1 53411.61 56402.58 1713.35 o 1 2 1 25804.82 25710.30 791.47 o 2 2 1 7064.34 7409.03 242.68 o 3 2 1 1222.22 1202.67 47.98 o 4 2 1 4787.96 4588.34 162.06 o 5 2 1 3968.30 3864.96 142.70 o 6 2 1 602.72 687.02 27.65 o 7 2 1 1319.21 1314.53 56.36 o 8 2 1 731.99 747.86 30.22 o 9 2 1 1081.59 1151.90 50.47 o 10 2 1 205.64 176.74 17.31 o 11 2 1 433.46 458.17 24.88 o 12 2 1 261.45 305.06 22.10 o 13 2 1 340.51 367.14 24.47 o 14 2 1 99.76 88.03 19.67 o 15 2 1 25.16 8.78 18.96 o 16 2 1 9.70 0.00 45.49 o 17 2 1 122.97 132.07 25.13 o 18 2 1 119.26 -20.29 63.75 o 19 2 1 5.76 31.57 23.84 o 20 2 1 4.35 -104.94 57.12 o 21 2 1 10.79 -62.34 65.38 o 1 3 1 6059.58 6366.57 219.54 o 2 3 1 3828.96 3673.13 138.98 o 3 3 1 739.89 758.10 31.69 o 4 3 1 210.33 196.47 13.32 o 5 3 1 2915.31 3146.67 127.11 o 6 3 1 1972.14 2142.64 83.54 o 7 3 1 719.08 754.91 30.72 o 8 3 1 1091.63 1137.45 46.50 o 9 3 1 2205.08 2192.35 90.15 o 10 3 1 0.01 -26.92 36.26 o 11 3 1 0.55 3.77 15.62 o 12 3 1 356.53 336.18 24.24 o 13 3 1 24.08 36.35 18.17 o 14 3 1 522.06 479.84 30.45 o 15 3 1 73.15 25.38 20.17 o 16 3 1 129.76 142.88 23.10 o 17 3 1 0.40 -20.02 49.54 o 18 3 1 0.00 21.43 48.50 o 19 3 1 46.15 58.39 23.28 o 20 3 1 0.04 -79.42 61.40 o 0 4 1 1902.63 2078.76 81.70 o 1 4 1 1.51 11.25 30.61 o 2 4 1 1098.98 1079.34 46.99 o 3 4 1 2364.02 2285.77 88.94 o 4 4 1 1658.36 1573.70 69.10 o 5 4 1 11.37 -1.71 12.79 o 6 4 1 44.76 13.50 32.96 o 7 4 1 80.47 112.41 16.07 o 8 4 1 1027.68 1012.22 43.18 o 9 4 1 183.52 192.68 19.68 o 10 4 1 130.02 104.97 19.03 o 11 4 1 9.45 -29.36 41.85 o 12 4 1 79.69 46.36 20.39 o 13 4 1 190.01 189.54 23.43 o 14 4 1 3.58 -35.68 52.02 o 15 4 1 37.01 60.90 21.77 o 16 4 1 0.02 -35.50 53.91 o 17 4 1 4.45 27.02 47.42 o 18 4 1 17.81 -34.51 64.56 o 19 4 1 2.14 -48.93 64.73 o 1 5 1 930.77 946.67 43.28 o 2 5 1 189.52 165.05 17.64 o 3 5 1 165.02 151.91 17.88 o 4 5 1 242.74 219.51 20.37 o 5 5 1 3379.51 3579.11 135.26 o 6 5 1 12.51 -18.13 17.31 o 7 5 1 119.62 126.77 18.97 o 8 5 1 68.27 21.64 45.04 o 9 5 1 40.67 3.79 44.68 o 10 5 1 609.62 537.88 32.02 o 11 5 1 426.78 427.71 29.70 o 12 5 1 0.87 -14.09 20.70 o 13 5 1 30.27 32.95 50.49 o 14 5 1 13.10 13.95 21.60 o 15 5 1 5.78 -37.97 25.31 o 16 5 1 15.13 52.48 24.79 o 17 5 1 17.15 23.64 25.14 o 18 5 1 7.89 -87.56 62.54 o 0 6 1 1.99 -43.06 41.22 o 1 6 1 176.18 208.19 21.29 o 2 6 1 5.47 3.63 44.63 o 3 6 1 773.94 774.10 36.66 o 4 6 1 542.57 448.50 28.62 o 5 6 1 51.56 29.58 19.03 o 6 6 1 169.31 155.70 22.16 o 7 6 1 22.23 20.56 41.33 o 8 6 1 247.26 251.17 23.42 o 9 6 1 91.27 104.45 21.43 o 10 6 1 7.71 20.41 20.30 o 11 6 1 340.77 360.24 33.17 o 12 6 1 30.07 -10.17 52.37 o 13 6 1 53.42 32.03 58.48 o 14 6 1 12.27 -6.73 25.91 o 15 6 1 49.13 68.37 28.02 o 16 6 1 0.18 6.20 59.13 o 1 7 1 0.31 -4.38 54.52 o 2 7 1 572.79 560.44 33.57 o 3 7 1 17.15 13.39 45.73 o 4 7 1 114.09 178.36 21.88 o 5 7 1 85.43 37.01 57.05 o 6 7 1 18.71 0.00 50.60 o 7 7 1 0.00 0.00 49.20 o 8 7 1 38.97 0.00 53.63 o 9 7 1 0.96 -25.97 24.78 o 10 7 1 15.54 16.15 55.18 o 11 7 1 46.29 22.38 57.60 o 12 7 1 17.35 -11.64 58.22 o 13 7 1 55.09 29.13 27.90 o 14 7 1 57.84 0.00 67.62 o 0 8 1 278.27 319.42 31.19 o 1 8 1 3.37 -73.43 58.41 o 2 8 1 36.62 -5.28 63.08 o 3 8 1 27.74 37.28 24.34 o 4 8 1 58.07 -43.16 53.96 o 5 8 1 75.20 64.73 27.72 o 6 8 1 0.05 16.78 53.96 o 7 8 1 6.03 17.17 60.31 o 8 8 1 46.82 73.99 26.22 o 9 8 1 11.29 -78.52 64.21 o 10 8 1 5.56 12.45 57.74 o 1 9 1 58.42 69.46 26.27 o 2 9 1 1.16 -6.23 62.61 o 3 9 1 0.00 12.56 27.63 o 4 9 1 0.99 -69.82 69.82 o 2 0 2 18344.51 18810.12 574.20 o 3 0 2 1520.46 1587.83 59.99 o 4 0 2 14045.11 14272.88 444.97 o 5 0 2 21946.77 22626.56 699.91 o 6 0 2 174.50 157.96 10.88 o 7 0 2 1082.97 1132.76 48.60 o 8 0 2 45.64 50.21 9.45 o 9 0 2 106.44 89.94 12.00 o 10 0 2 1585.80 1767.56 73.74 o 11 0 2 192.20 276.53 18.94 o 12 0 2 972.85 1031.79 41.32 o 13 0 2 197.88 238.83 20.95 o 14 0 2 443.42 434.09 26.34 o 15 0 2 197.22 197.77 21.08 o 16 0 2 0.08 12.46 41.34 o 17 0 2 190.37 161.92 22.26 o 18 0 2 26.61 21.36 22.78 o 19 0 2 51.99 63.79 23.58 o 20 0 2 1.02 11.24 50.25 o 21 0 2 5.33 6.02 55.53 o 1 1 2 6550.18 6153.26 195.86 o 2 1 2 9696.46 9397.75 295.20 o 3 1 2 9801.36 9390.42 297.77 o 4 1 2 219.29 196.17 11.26 o 5 1 2 12280.63 12254.83 390.31 o 6 1 2 559.00 546.45 24.31 o 7 1 2 260.82 263.82 14.32 o 8 1 2 3968.80 4120.73 156.87 o 9 1 2 13712.37 14352.84 469.32 o 10 1 2 127.30 143.45 15.01 o 11 1 2 5.93 -2.26 13.08 o 12 1 2 55.32 67.28 15.83 o 13 1 2 260.38 292.22 22.83 o 14 1 2 25.20 0.00 18.17 o 15 1 2 209.52 160.07 22.07 o 16 1 2 9.02 -4.21 39.76 o 17 1 2 37.55 9.11 51.54 o 18 1 2 164.05 121.84 26.03 o 19 1 2 36.79 -21.14 49.01 o 20 1 2 0.21 5.67 54.13 o 21 1 2 6.77 24.32 57.03 o 0 2 2 8022.99 7857.57 255.14 o 1 2 2 1926.17 1876.10 76.25 o 2 2 2 2565.79 2560.47 97.91 o 3 2 2 4378.24 4293.63 151.14 o 4 2 2 540.62 515.86 22.02 o 5 2 2 991.58 886.11 41.07 o 6 2 2 132.90 142.18 11.24 o 7 2 2 5.25 -9.92 27.58 o 8 2 2 85.30 92.99 11.50 o 9 2 2 593.86 617.17 27.18 o 10 2 2 587.28 563.06 26.78 o 11 2 2 655.57 631.18 29.68 o 12 2 2 972.81 1004.77 43.80 o 13 2 2 10.11 -93.57 47.65 o 14 2 2 117.30 132.85 20.37 o 15 2 2 3.18 12.20 42.85 o 16 2 2 85.69 8.78 51.96 o 17 2 2 97.38 87.03 23.58 o 18 2 2 1.66 10.17 41.93 o 19 2 2 10.65 -76.37 56.17 o 20 2 2 8.27 5.84 53.87 o 21 2 2 5.82 -11.24 25.88 o 1 3 2 30.90 -8.39 23.68 o 2 3 2 33.79 42.46 8.97 o 3 3 2 101.66 124.25 11.14 o 4 3 2 74.33 99.64 10.70 o 5 3 2 8655.70 9342.82 315.07 o 6 3 2 234.01 246.27 15.66 o 7 3 2 445.47 477.59 23.04 o 8 3 2 147.72 159.01 14.94 o 9 3 2 204.42 235.95 18.72 o 10 3 2 65.92 73.65 16.59 o 11 3 2 259.47 218.13 20.69 o 12 3 2 162.74 126.12 19.77 o 13 3 2 889.90 919.20 40.63 o 14 3 2 23.31 8.80 18.77 o 15 3 2 33.04 21.82 45.14 o 16 3 2 343.49 358.76 30.34 o 17 3 2 10.43 -30.10 45.98 o 18 3 2 1.35 16.11 21.61 o 19 3 2 3.02 5.74 52.90 o 20 3 2 2.77 -91.83 64.50 o 0 4 2 19.06 0.97 10.74 o 1 4 2 585.87 513.00 22.81 o 2 4 2 893.84 830.26 34.28 o 3 4 2 1010.93 938.20 39.95 o 4 4 2 1310.19 1350.10 63.06 o 5 4 2 266.51 251.21 18.05 o 6 4 2 4.41 10.86 28.75 o 7 4 2 36.03 5.75 34.71 o 8 4 2 114.17 112.82 16.39 o 9 4 2 27.51 34.60 16.18 o 10 4 2 249.64 245.39 20.75 o 11 4 2 99.96 90.89 18.91 o 12 4 2 164.81 180.84 22.44 o 13 4 2 620.05 582.60 32.95 o 14 4 2 21.69 0.00 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0.25 0.00 51.50 o 15 6 2 1.55 11.81 56.66 o 16 6 2 4.22 -16.15 28.52 o 1 7 2 1135.16 1189.59 50.96 o 2 7 2 2.18 17.70 45.55 o 3 7 2 27.69 16.41 20.41 o 4 7 2 22.61 35.62 19.84 o 5 7 2 342.02 314.67 29.88 o 6 7 2 38.17 -23.76 53.55 o 7 7 2 3.69 -9.77 54.39 o 8 7 2 15.71 24.17 23.55 o 9 7 2 0.10 6.25 22.67 o 10 7 2 29.79 -21.59 56.61 o 11 7 2 5.65 -11.22 60.91 o 12 7 2 11.65 23.34 52.84 o 13 7 2 1.00 -6.08 64.65 o 14 7 2 5.91 -12.69 67.16 o 0 8 2 5.18 15.74 55.29 o 1 8 2 84.28 98.86 26.39 o 2 8 2 4.54 -42.31 60.29 o 3 8 2 348.20 339.61 32.06 o 4 8 2 75.41 -59.50 65.13 o 5 8 2 58.00 -5.50 56.88 o 6 8 2 30.30 77.39 25.51 o 7 8 2 2.96 -34.42 56.21 o 8 8 2 4.98 23.54 55.21 o 9 8 2 7.42 12.10 56.13 o 10 8 2 0.25 -49.91 74.35 o 1 9 2 5.06 -136.70 73.52 o 2 9 2 0.19 -37.46 61.17 o 3 9 2 5.93 -8.81 27.02 o 4 9 2 0.02 35.62 27.66 o 1 1 3 15473.80 15023.33 463.74 o 2 1 3 4754.45 4417.05 146.69 o 3 1 3 10117.28 9583.02 304.44 o 4 1 3 3738.06 3743.54 132.37 o 5 1 3 1802.90 1799.50 75.67 o 6 1 3 2539.35 2665.49 105.10 o 7 1 3 703.71 717.41 28.76 o 8 1 3 0.06 15.90 24.02 o 9 1 3 306.12 356.36 18.28 o 10 1 3 3.21 -19.84 33.63 o 11 1 3 211.08 256.87 19.04 o 12 1 3 14.97 29.14 15.18 o 13 1 3 995.37 964.23 42.91 o 14 1 3 107.53 82.78 19.15 o 15 1 3 45.21 -23.46 44.93 o 16 1 3 18.61 37.42 19.36 o 17 1 3 46.83 44.25 20.57 o 18 1 3 24.13 24.67 48.10 o 19 1 3 23.02 -116.75 61.43 o 20 1 3 36.76 61.51 27.40 o 21 1 3 64.77 86.63 26.49 o 0 2 3 47936.28 50036.64 1523.51 o 1 2 3 6952.37 6856.77 226.22 o 2 2 3 212.35 230.73 12.17 o 3 2 3 2099.98 2092.82 85.90 o 4 2 3 663.68 664.72 27.84 o 5 2 3 272.06 272.17 14.25 o 6 2 3 1281.95 1259.29 54.09 o 7 2 3 1703.24 1680.08 67.38 o 8 2 3 395.29 459.65 21.08 o 9 2 3 246.14 270.03 18.16 o 10 2 3 110.08 129.28 15.60 o 11 2 3 58.23 23.56 41.66 o 12 2 3 123.99 142.35 18.58 o 13 2 3 430.69 448.02 26.25 o 14 2 3 63.73 0.00 50.75 o 15 2 3 145.80 100.90 21.12 o 16 2 3 0.05 -52.95 43.24 o 17 2 3 0.08 -9.50 48.92 o 18 2 3 0.47 -142.97 59.11 o 19 2 3 1.46 0.00 48.37 o 20 2 3 0.41 19.94 23.32 o 21 2 3 41.43 6.27 61.73 o 1 3 3 327.78 363.62 16.68 o 2 3 3 1823.34 2009.86 75.68 o 3 3 3 81.45 64.99 9.89 o 4 3 3 192.79 197.95 12.86 o 5 3 3 77.21 77.85 10.82 o 6 3 3 786.41 840.21 35.77 o 7 3 3 431.40 398.96 20.81 o 8 3 3 4.51 -13.86 12.98 o 9 3 3 113.95 132.86 16.66 o 10 3 3 60.89 69.21 15.88 o 11 3 3 15.26 -26.17 40.59 o 12 3 3 49.53 62.30 17.47 o 13 3 3 241.94 225.98 22.66 o 14 3 3 21.17 -8.17 39.59 o 15 3 3 345.15 331.95 27.61 o 16 3 3 67.98 71.50 22.29 o 17 3 3 5.77 -10.08 54.74 o 18 3 3 0.05 10.78 48.22 o 19 3 3 21.30 -80.62 59.29 o 20 3 3 34.95 -73.72 65.60 o 0 4 3 2683.26 2742.84 102.43 o 1 4 3 568.73 582.28 24.94 o 2 4 3 993.37 997.66 41.57 o 3 4 3 528.01 584.73 25.89 o 4 4 3 1349.63 1299.10 54.43 o 5 4 3 93.58 80.82 14.21 o 6 4 3 77.78 79.54 15.09 o 7 4 3 222.41 209.71 17.97 o 8 4 3 1.05 18.44 35.32 o 9 4 3 28.45 3.27 39.35 o 10 4 3 27.30 30.15 16.81 o 11 4 3 104.66 114.33 19.50 o 12 4 3 109.87 100.17 21.16 o 13 4 3 254.17 229.85 24.38 o 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