#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/62/2216207.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_2216207_Fobs loop_ _publ_author_name 'Odaba\,so\(glu, Mustafa' 'B\"uy\"ukg\"ung\"or, Orhan' _publ_section_title ; 3-(2-Bromoanilino)isobenzofuran-1(3H)-one ; _journal_coeditor_code AT2466 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o4668 _journal_volume 63 _journal_year 2007 _space_group_IT_number 9 _symmetry_space_group_name_Hall 'C -2yc' _symmetry_space_group_name_H-M 'C 1 c 1' _cell_angle_alpha 90.000 _cell_angle_beta 124.157 _cell_angle_gamma 90.000 _cell_length_a 9.2494 _cell_length_b 22.9431 _cell_length_c 7.1850 _exptl_crystal_F_000 608.00 _reflns_d_resolution_high 0.7828 _[local]_cod_data_source_file at2466Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' TEST STRUCTURE D:\DATA\ORHANM70_DENE\ORHANM70' _shelx_refln_list_code 4 _shelx_f_calc_maximum 190.48 _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' 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 10599.77 10947.21 845.77 o 4 0 0 2578.79 2511.03 219.54 o 6 0 0 2043.46 1948.06 100.38 o 8 0 0 419.09 429.52 18.13 o 1 1 0 2276.22 2551.02 75.02 o 3 1 0 403.93 460.40 29.75 o 5 1 0 414.13 440.20 14.65 o 7 1 0 380.04 368.49 6.39 o 9 1 0 58.57 68.20 5.87 o 2 2 0 8798.63 9101.55 264.32 o 4 2 0 6036.06 6002.19 55.06 o 6 2 0 268.35 256.78 17.16 o 8 2 0 140.43 153.22 5.83 o 1 3 0 27224.91 28864.95 908.78 o 3 3 0 3877.89 3845.15 75.38 o 5 3 0 343.42 283.72 9.30 o 7 3 0 778.64 753.10 23.52 o 9 3 0 20.84 19.16 5.70 o 0 4 0 7034.19 6949.51 64.77 o 2 4 0 768.24 721.11 60.21 o 4 4 0 755.56 756.15 13.61 o 6 4 0 302.07 294.39 14.75 o 8 4 0 37.87 39.28 9.87 o 1 5 0 11682.27 11724.92 360.44 o 3 5 0 11639.37 11830.02 99.15 o 5 5 0 1052.05 987.92 21.93 o 7 5 0 250.16 238.72 6.90 o 9 5 0 70.67 76.25 6.22 o 0 6 0 240.54 267.69 16.19 o 2 6 0 1281.43 1428.10 9.93 o 4 6 0 34.09 48.95 6.14 o 6 6 0 97.36 107.45 6.30 o 8 6 0 51.25 49.35 5.13 o 1 7 0 4522.73 4716.14 33.25 o 3 7 0 4079.08 3978.78 29.76 o 5 7 0 1760.75 1741.65 22.98 o 7 7 0 326.22 342.00 14.35 o 9 7 0 34.31 40.81 10.49 o 0 8 0 1649.10 1817.77 29.44 o 2 8 0 558.83 525.25 11.91 o 4 8 0 688.38 731.05 35.20 o 6 8 0 275.86 237.81 8.42 o 8 8 0 24.22 35.84 6.61 o 1 9 0 1758.97 1748.12 17.81 o 3 9 0 1747.81 1684.63 27.79 o 5 9 0 547.58 522.43 11.89 o 7 9 0 30.18 53.77 8.52 o 9 9 0 66.63 88.61 9.18 o 0 10 0 6663.66 7078.42 72.68 o 2 10 0 2519.09 2577.31 34.95 o 4 10 0 1500.47 1488.35 17.36 o 6 10 0 542.87 519.80 14.24 o 8 10 0 82.18 76.49 5.68 o 1 11 0 1842.65 1936.73 19.83 o 3 11 0 427.87 429.56 11.30 o 5 11 0 9.74 12.61 5.84 o 7 11 0 103.51 114.92 9.05 o 9 11 0 10.01 22.52 8.57 o 0 12 0 3043.83 2808.31 18.62 o 2 12 0 5718.39 5815.02 69.87 o 4 12 0 980.40 971.40 48.48 o 6 12 0 306.81 322.97 30.67 o 8 12 0 164.64 167.71 6.14 o 1 13 0 716.94 826.69 10.21 o 3 13 0 33.66 46.84 6.34 o 5 13 0 145.28 175.51 6.42 o 7 13 0 33.87 17.32 6.22 o 0 14 0 6336.46 6462.31 58.73 o 2 14 0 933.39 900.11 22.63 o 4 14 0 477.86 491.91 46.26 o 6 14 0 714.09 730.88 15.35 o 8 14 0 53.42 56.08 5.62 o 1 15 0 1529.94 1496.13 28.13 o 3 15 0 1128.57 1142.24 11.28 o 5 15 0 493.83 420.37 6.70 o 7 15 0 59.29 57.68 9.31 o 0 16 0 527.77 531.23 12.57 o 2 16 0 1046.28 1057.89 21.72 o 4 16 0 1389.03 1407.85 10.24 o 6 16 0 43.43 55.72 6.61 o 8 16 0 7.87 13.50 7.58 o 1 17 0 2483.86 2426.31 13.49 o 3 17 0 767.11 740.59 53.52 o 5 17 0 287.73 293.82 9.73 o 7 17 0 32.88 31.69 6.22 o 0 18 0 22.61 49.12 13.69 o 2 18 0 61.96 83.39 7.66 o 4 18 0 7.12 17.72 7.33 o 6 18 0 3.50 1.95 6.72 o 1 19 0 553.52 573.96 28.02 o 3 19 0 1873.25 1793.17 17.95 o 5 19 0 346.06 360.53 8.18 o 7 19 0 48.33 44.96 6.74 o 0 20 0 4.17 28.25 9.87 o 2 20 0 1176.36 1109.56 14.33 o 4 20 0 62.64 62.94 8.97 o 6 20 0 49.59 39.69 6.74 o 1 21 0 551.99 522.95 21.15 o 3 21 0 353.14 358.48 16.92 o 5 21 0 50.23 63.34 7.81 o 0 22 0 785.64 802.19 20.96 o 2 22 0 577.94 605.59 15.83 o 4 22 0 51.48 71.99 10.80 o 6 22 0 86.50 76.93 7.76 o 1 23 0 17.69 26.06 10.38 o 3 23 0 127.70 120.13 6.90 o 5 23 0 41.47 57.48 7.76 o 0 24 0 65.93 91.69 17.37 o 2 24 0 204.10 222.02 11.86 o 4 24 0 120.49 126.61 11.35 o 1 25 0 55.48 69.36 7.72 o 3 25 0 23.99 21.34 7.44 o 5 25 0 16.86 15.68 7.65 o 0 26 0 129.49 120.06 16.96 o 2 26 0 110.89 138.58 10.77 o 4 26 0 93.92 85.02 8.40 o 1 27 0 34.03 61.52 6.87 o 3 27 0 6.61 10.73 7.85 o 0 28 0 38.15 47.95 11.47 o 2 28 0 25.52 25.15 6.77 o 1 29 0 12.07 11.43 7.98 o -9 1 1 51.42 67.97 5.42 o -7 1 1 856.14 799.19 18.38 o -5 1 1 2873.24 2781.11 81.52 o -3 1 1 9143.47 9190.14 65.87 o -1 1 1 6590.85 7169.21 455.89 o 1 1 1 16452.79 16713.54 146.27 o 3 1 1 4226.29 4172.85 31.95 o 5 1 1 1426.13 1387.98 16.70 o 7 1 1 211.29 229.10 13.84 o -10 2 1 5.17 13.25 7.12 o -8 2 1 21.29 20.78 6.11 o -6 2 1 262.59 243.74 9.53 o -4 2 1 1607.76 1677.85 31.29 o -2 2 1 2022.42 2087.27 22.92 o 0 2 1 677.88 818.41 96.10 o 2 2 1 1633.54 1598.16 27.63 o 4 2 1 1176.32 1143.44 13.62 o 6 2 1 557.84 539.84 9.49 o 8 2 1 78.82 72.22 8.45 o -9 3 1 137.87 142.28 8.45 o -7 3 1 78.61 99.14 8.37 o -5 3 1 1095.32 1053.59 17.87 o -3 3 1 5723.82 5927.23 45.50 o -1 3 1 4104.76 4185.81 175.28 o 1 3 1 14333.50 14546.02 293.44 o 3 3 1 3156.77 3125.98 89.04 o 5 3 1 246.34 253.48 6.24 o 7 3 1 113.55 130.80 6.28 o -10 4 1 17.81 3.02 6.83 o -8 4 1 335.26 328.54 13.86 o -6 4 1 1065.17 1008.71 18.01 o -4 4 1 1028.27 985.12 102.97 o -2 4 1 9099.96 9429.47 132.40 o 0 4 1 19761.96 20201.98 559.09 o 2 4 1 6521.63 6703.57 128.53 o 4 4 1 2387.07 2299.13 23.61 o 6 4 1 81.68 97.88 9.56 o 8 4 1 56.95 50.39 5.48 o -9 5 1 1.19 9.67 5.63 o -7 5 1 617.79 620.25 11.42 o -5 5 1 282.75 298.38 16.97 o -3 5 1 272.10 304.71 22.95 o -1 5 1 2579.75 2720.62 23.19 o 1 5 1 3790.68 3888.08 92.04 o 3 5 1 507.64 617.89 29.92 o 5 5 1 12.43 24.45 5.12 o 7 5 1 30.64 43.91 5.75 o -10 6 1 67.58 82.25 5.75 o -8 6 1 545.95 526.17 16.98 o -6 6 1 2527.58 2505.68 31.76 o -4 6 1 6201.61 6430.12 191.36 o -2 6 1 8115.75 8387.15 94.65 o 0 6 1 24059.54 22224.36 320.60 o 2 6 1 4493.64 4484.54 41.76 o 4 6 1 1865.09 1815.46 20.80 o 6 6 1 356.69 358.46 6.11 o 8 6 1 28.58 32.71 6.73 o -9 7 1 6.26 13.03 6.20 o -7 7 1 89.53 86.91 7.03 o -5 7 1 161.02 127.92 9.05 o -3 7 1 1598.22 1841.35 29.89 o -1 7 1 1379.18 1424.04 58.03 o 1 7 1 1244.26 1362.21 18.90 o 3 7 1 1872.53 1944.74 42.81 o 5 7 1 253.59 229.61 6.68 o 7 7 1 3.86 15.66 5.17 o -10 8 1 4.74 7.36 6.16 o -8 8 1 417.24 418.00 11.12 o -6 8 1 186.99 230.60 17.07 o -4 8 1 1741.20 1711.38 96.25 o -2 8 1 7179.73 7493.24 130.88 o 0 8 1 12182.87 12015.28 120.49 o 2 8 1 2974.18 3009.33 103.97 o 4 8 1 619.38 628.42 29.88 o 6 8 1 207.06 228.69 15.03 o 8 8 1 98.45 103.66 5.88 o -9 9 1 193.08 187.13 11.24 o -7 9 1 1094.45 947.71 14.98 o -5 9 1 293.76 274.22 7.66 o -3 9 1 2307.31 2437.14 22.76 o -1 9 1 8464.30 8580.99 50.66 o 1 9 1 9956.79 10113.01 90.57 o 3 9 1 1005.72 998.24 48.29 o 5 9 1 27.89 47.84 10.99 o 7 9 1 63.77 66.04 6.09 o -8 10 1 34.56 39.91 10.03 o -6 10 1 594.84 616.26 13.97 o -4 10 1 4067.16 4371.85 30.18 o -2 10 1 1269.35 1211.07 43.28 o 0 10 1 2408.13 2490.26 94.12 o 2 10 1 144.01 173.50 28.31 o 4 10 1 1913.53 1943.25 39.65 o 6 10 1 438.20 441.75 11.96 o 8 10 1 4.72 12.50 5.53 o -9 11 1 87.62 95.14 9.21 o -7 11 1 249.36 243.19 15.95 o -5 11 1 3130.97 3110.32 31.10 o -3 11 1 5918.45 5918.67 112.20 o -1 11 1 2715.50 2745.63 52.30 o 1 11 1 2722.03 2622.51 136.09 o 3 11 1 3093.34 3066.21 109.32 o 5 11 1 742.86 730.44 7.29 o 7 11 1 48.63 64.79 7.22 o -8 12 1 9.53 23.32 5.47 o -6 12 1 248.25 218.72 6.56 o -4 12 1 27.27 22.09 7.58 o -2 12 1 1023.51 1111.26 15.97 o 0 12 1 145.70 135.65 8.61 o 2 12 1 1288.29 1307.70 15.65 o 4 12 1 209.49 209.75 5.67 o 6 12 1 27.64 38.85 6.14 o 8 12 1 6.32 11.23 6.06 o -9 13 1 13.71 6.38 6.36 o -7 13 1 285.66 298.46 8.23 o -5 13 1 784.81 798.35 15.07 o -3 13 1 2523.39 2583.33 79.39 o -1 13 1 4183.77 4089.82 18.36 o 1 13 1 3421.08 3504.24 54.91 o 3 13 1 1689.60 1672.80 29.05 o 5 13 1 187.55 191.76 13.28 o 7 13 1 125.44 135.49 11.25 o -8 14 1 52.42 45.96 6.58 o -6 14 1 123.77 101.02 8.00 o -4 14 1 271.56 251.89 9.09 o -2 14 1 1220.97 1231.05 11.65 o 0 14 1 1039.89 1107.02 14.90 o 2 14 1 466.29 472.67 8.44 o 4 14 1 261.11 244.04 16.02 o 6 14 1 48.97 43.08 5.91 o -9 15 1 10.05 10.65 6.56 o -7 15 1 69.48 92.43 7.64 o -5 15 1 405.31 435.98 9.13 o -3 15 1 618.28 603.10 8.23 o -1 15 1 465.26 409.70 8.79 o 1 15 1 1043.43 1031.06 16.12 o 3 15 1 1164.66 1209.61 21.05 o 5 15 1 201.68 218.08 7.64 o 7 15 1 55.50 64.54 6.15 o -8 16 1 43.87 47.72 7.95 o -6 16 1 261.46 237.43 9.32 o -4 16 1 1159.99 1118.55 12.99 o -2 16 1 791.36 751.11 9.09 o 0 16 1 1484.28 1500.51 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3672.57 21.00 o -1 3 2 2201.01 2346.77 196.70 o 1 3 2 3771.66 3892.95 139.71 o 3 3 2 2720.88 2671.50 22.75 o 5 3 2 14.04 29.63 5.16 o 7 3 2 5.91 5.75 5.51 o -10 4 2 35.40 52.16 9.82 o -8 4 2 425.72 467.60 19.58 o -6 4 2 148.14 135.46 7.17 o -4 4 2 3074.94 3205.31 95.78 o -2 4 2 4455.91 4466.76 54.88 o 0 4 2 8215.68 8543.14 212.43 o 2 4 2 1365.61 1425.71 11.01 o 4 4 2 623.88 622.36 10.60 o 6 4 2 23.44 26.56 6.33 o 8 4 2 29.44 21.59 7.50 o -9 5 2 241.50 252.96 13.02 o -7 5 2 396.56 394.24 10.88 o -5 5 2 3249.28 3105.25 34.99 o -3 5 2 6706.87 6850.40 113.25 o -1 5 2 7335.92 7244.18 77.74 o 1 5 2 6250.48 6396.22 93.05 o 3 5 2 1272.98 1214.36 33.11 o 5 5 2 458.90 426.21 15.36 o 7 5 2 83.27 83.83 9.30 o -10 6 2 9.90 2.59 5.92 o -8 6 2 69.20 64.21 6.55 o -6 6 2 108.86 121.63 5.31 o -4 6 2 1418.23 1528.62 24.12 o -2 6 2 267.76 258.42 10.06 o 0 6 2 986.64 1012.46 8.38 o 2 6 2 54.77 59.62 5.84 o 4 6 2 88.99 105.76 6.50 o 6 6 2 4.16 11.64 5.72 o -9 7 2 1.51 14.02 6.23 o -7 7 2 1259.83 1194.75 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