#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/26/2012647.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_2012647_Fobs loop_ _publ_author_name 'Usman, Anwar' 'Razak, Ibrahim Abdul' 'Fun, Hoong-Kun' 'Chantrapromma, Suchada' 'Zhang, Yan' 'Xu, Jian-Hua' _publ_section_title ; 1-Acetyl-3-[1-(4-methoxyphenyl)-2-oxopropylidene]-1H-indol-2(3H)-one: a twinned crystal ; _journal_issue 4 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o239 _journal_page_last o241 _journal_volume 58 _journal_year 2002 _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 95.128 _cell_angle_gamma 90.000 _cell_length_a 22.1109 _cell_length_b 6.9308 _cell_length_c 22.1109 _exptl_crystal_F_000 1408.00 _reflns_d_resolution_high 0.7508 _[local]_cod_data_source_file na1555Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title 'na1555 in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 483.36 _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 4 0 0 5993.13 1842.24 159.01 o 6 0 0 22903.20 23965.82 1964.11 o 8 0 0 1208.52 877.98 87.26 o 10 0 0 11617.44 14402.35 1192.04 o 12 0 0 571.67 608.53 71.68 o 14 0 0 892.47 1180.05 122.50 o 16 0 0 412.42 427.78 46.55 o 18 0 0 106.31 151.49 32.48 o 20 0 0 153.51 118.15 30.78 o 22 0 0 2.42 -20.37 23.20 o 1 1 0 1341.35 1234.47 78.25 o 2 1 0 2310.26 2150.51 105.04 o 3 1 0 365.80 315.41 20.68 o 4 1 0 212.75 209.65 16.69 o 5 1 0 405.89 398.45 26.36 o 11 1 0 129.97 94.58 52.38 o 12 1 0 0.19 9.29 13.65 o 14 1 0 21.44 20.27 12.71 o 17 1 0 187.06 128.27 62.56 o 18 1 0 177.40 73.57 60.08 o 19 1 0 38.10 44.91 26.11 o 20 1 0 93.77 51.30 23.02 o 21 1 0 72.14 62.24 26.26 o 22 1 0 157.08 133.85 80.77 o 23 1 0 57.87 27.24 38.43 o 24 1 0 8.56 -21.40 29.67 o 0 2 0 233636.89 262150.38 15348.76 o 1 2 0 6702.96 5520.70 572.67 o 2 2 0 63359.12 71110.73 3387.08 o 3 2 0 7743.11 7031.23 292.97 o 4 2 0 948.67 961.77 62.38 o 5 2 0 323.81 315.08 24.64 o 6 2 0 338.27 262.29 22.51 o 7 2 0 51.83 47.78 13.19 o 8 2 0 1640.24 1630.95 88.52 o 9 2 0 684.50 663.60 62.92 o 10 2 0 1663.79 1555.27 86.45 o 11 2 0 395.32 440.60 41.64 o 12 2 0 2132.54 2119.00 114.10 o 13 2 0 159.03 170.21 22.41 o 14 2 0 268.61 243.82 33.49 o 15 2 0 4.71 14.07 16.73 o 16 2 0 58.83 67.22 21.89 o 17 2 0 162.04 169.62 28.02 o 18 2 0 55.48 72.60 23.14 o 19 2 0 97.32 64.03 24.34 o 20 2 0 216.13 206.29 33.09 o 21 2 0 244.46 202.02 44.95 o 22 2 0 459.64 454.87 118.08 o 23 2 0 4.21 -8.58 28.97 o 24 2 0 4.48 25.55 35.10 o 25 2 0 9.06 48.64 49.12 o 26 2 0 2.27 50.58 48.15 o 2 3 0 1223.08 1067.39 71.30 o 3 3 0 158.88 165.38 20.55 o 4 3 0 272.23 240.22 22.88 o 5 3 0 3279.65 3245.46 142.10 o 6 3 0 239.08 251.35 20.03 o 7 3 0 831.19 815.67 43.27 o 8 3 0 464.54 494.26 91.11 o 9 3 0 711.65 716.47 59.57 o 10 3 0 1456.38 1461.15 83.92 o 11 3 0 1219.49 1258.95 75.81 o 12 3 0 130.41 138.08 29.38 o 13 3 0 84.91 74.36 21.96 o 14 3 0 380.62 345.72 37.13 o 15 3 0 88.42 88.24 22.96 o 16 3 0 152.09 136.39 27.93 o 17 3 0 164.14 138.27 29.49 o 18 3 0 54.23 34.33 22.80 o 19 3 0 17.77 24.20 25.17 o 20 3 0 113.96 120.61 31.82 o 21 3 0 1.40 13.36 29.30 o 22 3 0 14.77 -29.18 52.04 o 23 3 0 0.19 -27.24 48.15 o 24 3 0 0.76 -2.79 31.00 o 25 3 0 9.00 1.60 37.94 o 26 3 0 0.54 19.45 49.12 o 27 3 0 1.51 3.49 41.37 o 0 4 0 30796.85 35249.73 2083.10 o 2 4 0 15333.30 16518.05 735.34 o 3 4 0 6687.62 6460.66 389.38 o 4 4 0 2829.88 3120.39 195.30 o 5 4 0 313.79 349.37 33.52 o 6 4 0 495.24 522.94 44.24 o 7 4 0 455.74 404.83 39.39 o 8 4 0 666.58 724.62 62.98 o 9 4 0 622.33 631.75 48.82 o 10 4 0 374.37 385.48 33.91 o 11 4 0 35.42 35.98 18.98 o 12 4 0 307.53 336.57 34.01 o 13 4 0 201.87 184.92 26.80 o 14 4 0 1.25 11.74 18.52 o 15 4 0 52.64 76.19 22.32 o 16 4 0 6.88 7.06 18.81 o 17 4 0 33.92 31.94 24.74 o 18 4 0 205.31 210.57 38.24 o 19 4 0 55.23 61.81 30.40 o 20 4 0 40.87 46.27 33.66 o 21 4 0 123.44 140.91 46.96 o 22 4 0 5.72 29.92 39.14 o 23 4 0 22.90 14.28 35.33 o 24 4 0 91.53 34.78 39.33 o 25 4 0 11.25 52.47 41.09 o 26 4 0 36.36 49.95 45.25 o 1 5 0 452.26 461.69 36.28 o 2 5 0 167.05 177.06 24.33 o 3 5 0 291.53 299.33 29.58 o 4 5 0 16.25 -7.42 15.37 o 5 5 0 225.40 218.18 34.16 o 6 5 0 282.76 298.05 39.00 o 7 5 0 19.91 15.04 20.05 o 8 5 0 29.31 37.44 24.37 o 9 5 0 41.80 33.72 26.46 o 10 5 0 99.68 96.17 29.61 o 11 5 0 353.99 323.73 41.26 o 12 5 0 248.01 203.85 34.63 o 13 5 0 54.74 91.74 27.04 o 14 5 0 17.27 38.67 23.02 o 15 5 0 83.92 61.54 24.44 o 16 5 0 56.96 66.11 29.66 o 17 5 0 62.57 67.85 30.66 o 18 5 0 68.87 109.17 35.84 o 19 5 0 7.76 -14.00 30.23 o 20 5 0 37.59 -8.74 29.71 o 21 5 0 21.09 30.39 38.89 o 22 5 0 6.40 26.26 46.21 o 23 5 0 4.45 40.69 45.25 o 24 5 0 9.95 19.79 43.54 o 0 6 0 1671.80 1580.27 121.87 o 1 6 0 2614.78 2733.70 157.47 o 3 6 0 1871.54 1813.12 129.67 o 4 6 0 2197.09 2269.92 136.39 o 5 6 0 905.11 793.30 99.30 o 6 6 0 225.18 251.25 40.09 o 7 6 0 404.28 400.14 48.63 o 8 6 0 22.17 18.22 23.96 o 9 6 0 423.04 365.79 48.60 o 10 6 0 52.31 31.62 29.12 o 11 6 0 258.13 269.36 44.56 o 12 6 0 33.03 49.28 33.57 o 13 6 0 86.41 73.94 33.85 o 14 6 0 2.72 -3.64 32.83 o 15 6 0 3.85 9.32 32.84 o 16 6 0 5.60 25.66 32.77 o 17 6 0 130.15 72.45 40.59 o 18 6 0 24.91 45.90 42.11 o 19 6 0 101.87 24.19 43.70 o 20 6 0 34.67 33.95 44.97 o 21 6 0 33.14 51.04 46.12 o 22 6 0 46.28 23.35 58.37 o 1 7 0 62.37 61.00 40.37 o 2 7 0 176.92 174.64 52.43 o 3 7 0 17.94 45.31 43.42 o 4 7 0 34.19 50.08 33.75 o 5 7 0 10.19 19.71 30.28 o 6 7 0 3.70 14.08 31.15 o 7 7 0 30.30 83.96 38.92 o 8 7 0 16.99 15.30 31.30 o 9 7 0 100.69 124.98 38.46 o 10 7 0 39.60 24.10 30.63 o 11 7 0 59.21 39.12 32.76 o 12 7 0 95.76 107.42 48.63 o 13 7 0 19.75 28.70 59.83 o 14 7 0 87.44 88.22 49.75 o 15 7 0 21.96 -3.79 38.00 o 16 7 0 31.70 20.44 42.56 o 17 7 0 42.88 -21.31 39.13 o 18 7 0 64.19 65.34 51.19 o 0 8 0 385.11 377.26 103.69 o 1 8 0 268.60 288.14 67.33 o 2 8 0 540.72 484.19 80.40 o 3 8 0 689.97 623.22 88.16 o 4 8 0 859.60 730.70 91.88 o 5 8 0 157.80 142.96 58.04 o 6 8 0 191.97 241.86 72.88 o 7 8 0 25.48 66.51 51.38 o 8 8 0 32.49 21.86 39.55 o 9 8 0 115.78 103.27 42.95 o 10 8 0 6.90 10.71 45.01 o 11 8 0 18.20 50.58 50.20 o 12 8 0 25.24 5.97 50.22 o 13 8 0 28.17 17.09 50.62 o 14 8 0 16.09 -3.89 72.47 o 1 9 0 2.41 121.59 86.57 o 2 9 0 41.67 117.28 63.45 o 3 9 0 29.80 52.73 61.58 o 4 9 0 43.12 80.93 64.79 o 5 9 0 0.83 74.64 61.43 o 6 9 0 25.33 0.00 71.99 o -19 0 1 130.50 105.95 88.07 o -17 0 1 212.03 179.22 100.02 o -15 0 1 29.58 18.10 22.13 o -13 0 1 18.86 -0.97 16.05 o -11 0 1 68.11 2.43 12.16 o -9 0 1 80.63 20.92 15.08 o -7 0 1 9434.04 5052.17 423.57 o -5 0 1 8673.35 8859.10 731.03 o 3 0 1 6876.97 6736.39 556.84 o 5 0 1 48638.10 57768.04 4715.24 o 7 0 1 4979.52 5535.46 466.03 o 9 0 1 524.16 676.63 74.64 o 11 0 1 126.40 103.66 27.25 o 13 0 1 863.91 1113.79 116.16 o 15 0 1 41.68 78.66 22.91 o 17 0 1 140.80 189.84 33.60 o 19 0 1 389.46 495.06 81.80 o 21 0 1 842.80 742.38 104.31 o 23 0 1 160.67 209.22 66.66 o -24 1 1 145.06 145.96 63.25 o -23 1 1 92.79 59.50 32.96 o -22 1 1 105.83 88.19 31.79 o -21 1 1 341.33 306.12 42.82 o -20 1 1 26.58 37.87 19.28 o -19 1 1 3835.48 3581.44 165.70 o -18 1 1 292.38 254.15 30.75 o -17 1 1 177.72 187.76 26.32 o -16 1 1 174.64 166.07 24.25 o -15 1 1 116.20 166.69 23.17 o -14 1 1 505.19 538.14 40.03 o -13 1 1 31.03 39.71 13.89 o -12 1 1 34.90 38.32 13.36 o -11 1 1 221.06 222.68 22.31 o -10 1 1 362.67 355.77 33.59 o -9 1 1 185.22 203.66 19.75 o -8 1 1 217.41 218.70 19.37 o -7 1 1 540.10 508.39 36.54 o -6 1 1 946.99 985.47 53.91 o -5 1 1 55.63 55.19 9.73 o -4 1 1 56.08 61.41 9.35 o -3 1 1 4884.08 4676.28 194.95 o -2 1 1 5777.15 4962.19 205.88 o -1 1 1 21591.34 19095.76 932.45 o 1 1 1 123.61 123.34 14.30 o 2 1 1 90.73 90.58 9.99 o 3 1 1 4562.81 4603.01 219.59 o 4 1 1 1028.56 934.65 50.17 o 5 1 1 294.36 282.55 17.29 o 6 1 1 667.46 672.07 33.97 o 7 1 1 283.11 258.91 20.65 o 8 1 1 577.50 570.87 36.25 o 9 1 1 3267.06 3626.97 179.02 o 10 1 1 310.81 319.85 51.51 o 11 1 1 2669.39 2881.38 159.67 o 12 1 1 509.29 484.20 35.73 o 13 1 1 106.94 137.22 19.77 o 14 1 1 346.50 368.08 31.75 o 15 1 1 1676.62 1831.76 101.30 o 16 1 1 73.24 103.62 20.93 o 17 1 1 2417.62 2492.59 135.00 o 18 1 1 57.62 63.22 20.68 o 19 1 1 819.00 918.33 65.57 o 20 1 1 389.46 425.95 42.58 o 21 1 1 189.97 105.23 58.15 o 22 1 1 2.72 35.43 24.37 o 23 1 1 45.70 63.24 42.32 o 24 1 1 4.65 14.10 35.99 o 25 1 1 14.84 23.35 44.26 o -25 2 1 11.22 -0.97 42.80 o -24 2 1 82.14 73.49 36.53 o -23 2 1 0.96 -10.97 31.37 o -22 2 1 48.78 43.16 27.23 o -21 2 1 240.55 200.28 35.40 o -20 2 1 220.07 210.13 35.62 o -19 2 1 22.56 11.66 17.98 o -18 2 1 86.41 108.63 24.04 o -17 2 1 12.03 9.63 18.49 o -16 2 1 352.86 360.48 36.97 o -15 2 1 111.19 118.76 23.45 o -14 2 1 166.07 155.68 24.33 o -13 2 1 357.73 324.63 31.20 o -12 2 1 16.17 11.76 12.94 o -11 2 1 898.33 985.44 73.36 o -10 2 1 1638.96 1582.54 95.84 o -9 2 1 2969.53 3183.17 161.20 o -8 2 1 1039.00 1134.58 69.58 o -7 2 1 1039.93 1103.64 87.98 o -6 2 1 600.85 641.15 40.86 o -5 2 1 40.96 19.65 8.86 o -4 2 1 182.36 177.60 15.77 o -3 2 1 1213.86 1180.44 56.23 o -2 2 1 320.85 286.79 17.23 o -1 2 1 50.62 50.05 11.80 o 1 2 1 58.66 75.78 12.63 o 2 2 1 4830.60 4151.49 204.64 o 3 2 1 6237.41 5311.83 260.45 o 4 2 1 254.65 248.21 17.55 o 5 2 1 127.99 145.70 12.93 o 6 2 1 398.26 412.99 24.72 o 7 2 1 507.81 471.13 28.72 o 8 2 1 165.83 153.40 14.83 o 9 2 1 1142.39 1422.43 96.98 o 10 2 1 264.21 232.32 30.90 o 11 2 1 2160.86 2172.17 116.39 o 12 2 1 8.37 4.88 12.35 o 13 2 1 355.95 401.31 36.03 o 14 2 1 7.80 2.57 14.06 o 15 2 1 69.78 75.20 19.86 o 16 2 1 84.15 57.76 19.34 o 17 2 1 79.88 90.69 22.53 o 18 2 1 70.36 59.33 22.51 o 19 2 1 99.97 111.63 26.69 o 20 2 1 408.81 426.14 54.07 o 21 2 1 569.80 566.50 128.83 o 22 2 1 164.12 131.86 50.12 o 23 2 1 86.93 46.21 41.84 o 24 2 1 212.38 286.16 59.59 o 25 2 1 23.57 71.01 48.64 o 26 2 1 1.69 -27.24 36.96 o 27 2 1 80.11 82.21 57.40 o -27 3 1 14.27 -40.37 66.63 o -26 3 1 15.29 32.59 51.56 o -25 3 1 1.78 65.65 41.08 o -24 3 1 0.52 -10.03 31.65 o -23 3 1 19.79 17.60 29.75 o -22 3 1 39.97 29.53 33.11 o -21 3 1 341.79 289.68 52.31 o -20 3 1 226.20 244.08 38.83 o -19 3 1 1171.95 1212.03 85.89 o -18 3 1 237.92 234.69 36.30 o -17 3 1 365.27 369.11 37.18 o -16 3 1 180.64 200.43 27.44 o -15 3 1 162.30 157.88 25.77 o -14 3 1 136.91 157.75 24.92 o -13 3 1 118.27 113.75 22.18 o -12 3 1 127.10 141.59 21.48 o -11 3 1 5.02 9.53 13.00 o -10 3 1 99.97 84.41 18.02 o -9 3 1 56.31 60.17 15.88 o -8 3 1 1597.22 1880.02 112.17 o -7 3 1 1169.48 1279.23 85.74 o -6 3 1 546.67 609.57 52.51 o -5 3 1 0.67 -1.12 7.79 o -4 3 1 347.82 348.39 39.76 o -3 3 1 465.88 485.52 29.96 o -2 3 1 1740.80 1535.45 99.27 o -1 3 1 417.47 317.83 38.63 o 0 3 1 1507.04 1294.24 120.73 o 1 3 1 27.57 42.20 22.56 o 2 3 1 691.67 630.96 82.90 o 3 3 1 1922.45 1766.71 95.56 o 4 3 1 1161.61 1183.99 129.97 o 5 3 1 828.74 887.15 125.01 o 6 3 1 1641.60 1489.82 71.34 o 7 3 1 509.33 501.79 30.71 o 8 3 1 2480.72 2349.49 108.45 o 9 3 1 1096.21 1040.62 78.40 o 10 3 1 206.72 213.94 26.35 o 11 3 1 1075.45 1083.32 67.82 o 12 3 1 69.11 66.06 19.21 o 13 3 1 53.34 54.19 19.70 o 14 3 1 347.46 373.72 37.24 o 15 3 1 163.35 160.57 27.59 o 16 3 1 46.45 44.22 23.66 o 17 3 1 1304.12 1297.55 91.34 o 18 3 1 159.48 166.41 31.91 o 19 3 1 774.67 873.96 158.15 o 20 3 1 238.06 238.06 50.86 o 21 3 1 169.08 140.62 54.01 o 22 3 1 131.00 105.34 38.42 o 23 3 1 18.66 14.60 31.31 o 24 3 1 4.58 0.89 36.33 o 25 3 1 9.93 -7.05 34.73 o 26 3 1 0.92 -3.64 36.79 o 27 3 1 4.71 62.49 49.63 o -26 4 1 27.62 48.10 54.96 o -25 4 1 4.93 -22.55 33.35 o -24 4 1 12.64 7.60 34.94 o -23 4 1 181.72 98.02 46.84 o -22 4 1 99.63 54.60 38.51 o -21 4 1 108.12 126.01 46.50 o -20 4 1 34.70 40.71 28.23 o -19 4 1 377.28 379.76 48.99 o -18 4 1 258.29 254.13 39.74 o -17 4 1 97.26 84.91 29.33 o -16 4 1 703.62 726.81 61.31 o -15 4 1 198.52 255.43 32.93 o -14 4 1 117.71 67.57 21.72 o -13 4 1 35.21 29.91 19.97 o -12 4 1 439.31 429.55 43.15 o -11 4 1 155.55 188.70 26.32 o -10 4 1 483.71 538.34 41.13 o -9 4 1 179.68 206.56 25.93 o -8 4 1 48.19 69.42 18.79 o -7 4 1 337.55 330.82 35.73 o -6 4 1 486.79 478.04 42.74 o -5 4 1 240.94 263.73 24.25 o -4 4 1 50.92 70.23 15.88 o -3 4 1 32.56 10.59 15.03 o -2 4 1 1878.67 1721.05 110.86 o -1 4 1 286.60 235.99 68.79 o 0 4 1 2125.93 2087.39 146.97 o 1 4 1 90.43 41.22 20.58 o 2 4 1 3219.64 2773.22 219.35 o 3 4 1 1103.55 1228.10 75.53 o 4 4 1 39.90 27.05 14.66 o 5 4 1 56.26 71.59 17.93 o 6 4 1 22.01 28.30 16.70 o 7 4 1 4.05 -13.08 16.12 o 8 4 1 155.09 166.96 34.14 o 9 4 1 31.04 22.62 18.74 o 10 4 1 361.03 366.23 37.77 o 11 4 1 90.65 77.92 23.25 o 12 4 1 102.91 74.97 22.75 o 13 4 1 264.52 211.42 30.94 o 14 4 1 6.17 12.56 20.36 o 15 4 1 67.33 71.16 24.67 o 16 4 1 121.64 85.61 26.09 o 17 4 1 170.14 169.71 32.79 o 18 4 1 17.83 0.88 20.13 o 19 4 1 5.90 22.82 30.18 o 20 4 1 260.85 256.65 56.08 o 21 4 1 41.15 35.73 37.16 o 22 4 1 117.80 73.69 40.12 o 23 4 1 21.83 -2.41 35.75 o 24 4 1 11.88 11.56 38.88 o 25 4 1 31.88 65.18 71.02 o 26 4 1 19.65 -11.90 33.39 o -24 5 1 68.05 52.29 48.62 o -23 5 1 141.92 53.29 49.85 o -22 5 1 111.42 98.94 49.18 o -21 5 1 219.29 175.61 52.21 o -20 5 1 26.88 15.87 40.65 o -19 5 1 157.34 130.12 37.92 o -18 5 1 316.16 339.56 48.76 o -17 5 1 201.32 187.04 37.85 o -16 5 1 114.89 142.80 35.65 o -15 5 1 74.43 60.19 36.38 o -14 5 1 125.65 100.13 30.11 o -13 5 1 9.63 5.23 19.57 o -12 5 1 88.44 76.99 25.11 o -11 5 1 94.19 92.27 24.11 o -10 5 1 33.43 24.10 23.08 o -9 5 1 179.54 219.04 38.62 o -8 5 1 37.24 39.63 23.27 o -7 5 1 292.37 247.54 35.69 o -6 5 1 52.77 55.79 23.88 o -5 5 1 518.93 567.69 49.89 o -4 5 1 217.86 209.04 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