#------------------------------------------------------------------------------ #$Date: 2016-04-03 05:04:03 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181218 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/97/2229758.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_2229758_Fobs loop_ _publ_author_name 'Demirta\,s, G\"une\,s' 'Dege, Necmi' 'Alaman A\(gar, Ay\,sen' 'B\"uy\"ukg\"ung\"or, Orhan' _publ_section_title ; 2-(2-Iodophenyl)isoindoline-1,3-dione ; _journal_coeditor_code LW2057 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o857 _journal_volume 67 _journal_year 2011 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 118.157 _cell_angle_gamma 90.000 _cell_length_a 11.5318 _cell_length_b 8.0597 _cell_length_c 15.6134 _exptl_crystal_F_000 672.00 _reflns_d_resolution_high 0.8107 _cod_data_source_file lw2057Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' necmi38 in P 21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 222.64 _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+1/2, -z+1/2' '-x, -y, -z' 'x, -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 1 0 0 19544.45 19130.44 601.36 o 2 0 0 2082.43 2223.45 47.72 o 3 0 0 49568.80 42871.58 859.07 o 4 0 0 12213.40 12468.28 51.74 o 5 0 0 11881.26 11683.96 38.95 o 6 0 0 7558.68 7356.04 70.90 o 7 0 0 6596.62 6619.41 116.73 o 8 0 0 4466.19 4400.09 89.64 o 9 0 0 2154.19 2078.86 27.14 o 10 0 0 1185.59 1161.22 13.36 o 11 0 0 745.66 696.27 8.83 o 12 0 0 418.23 377.18 12.04 o 1 1 0 1586.89 1841.19 29.90 o 2 1 0 9162.88 9669.73 259.35 o 3 1 0 1330.02 1441.73 38.60 o 4 1 0 91.49 148.49 8.21 o 5 1 0 845.93 910.70 11.29 o 6 1 0 50.37 51.60 2.28 o 7 1 0 382.08 383.34 3.88 o 8 1 0 324.69 345.21 4.19 o 9 1 0 14.63 18.15 1.89 o 10 1 0 161.21 173.41 2.26 o 11 1 0 79.54 87.00 2.71 o 12 1 0 10.94 17.72 2.28 o 0 2 0 16954.50 14590.00 395.78 o 1 2 0 10680.54 9863.00 148.44 o 2 2 0 7255.35 6807.51 134.78 o 3 2 0 26596.40 23720.31 777.55 o 4 2 0 8562.93 8297.00 214.27 o 5 2 0 1993.33 1826.86 53.27 o 6 2 0 6603.20 6721.75 169.86 o 7 2 0 2874.68 2876.82 26.88 o 8 2 0 1405.71 1408.54 42.93 o 9 2 0 548.14 535.65 6.34 o 10 2 0 663.79 664.94 4.88 o 11 2 0 614.61 558.06 8.52 o 12 2 0 115.73 91.82 2.30 o 1 3 0 209.13 267.22 3.76 o 2 3 0 646.31 659.70 12.92 o 3 3 0 1214.16 1369.43 32.75 o 4 3 0 211.97 261.31 6.36 o 5 3 0 28.55 32.17 2.02 o 6 3 0 161.20 187.48 4.33 o 7 3 0 80.54 91.84 3.73 o 8 3 0 4.66 7.42 2.53 o 9 3 0 7.68 8.76 1.90 o 10 3 0 39.70 41.81 2.33 o 11 3 0 65.32 63.37 2.18 o 0 4 0 2573.85 2559.45 39.79 o 1 4 0 161.35 235.38 3.86 o 2 4 0 24.16 48.67 1.48 o 3 4 0 1.07 4.00 1.67 o 4 4 0 504.10 604.98 13.75 o 5 4 0 227.68 202.48 5.68 o 6 4 0 225.64 209.71 6.70 o 7 4 0 125.02 110.45 2.94 o 8 4 0 15.41 20.97 5.49 o 9 4 0 26.33 24.07 2.66 o 10 4 0 64.24 56.17 2.33 o 11 4 0 4.34 5.44 2.32 o 1 5 0 171.11 158.07 2.60 o 2 5 0 26.42 35.16 1.51 o 3 5 0 406.69 442.23 6.49 o 4 5 0 1322.60 1334.85 21.46 o 5 5 0 166.58 173.70 6.63 o 6 5 0 221.24 236.32 3.98 o 7 5 0 517.47 535.22 12.26 o 8 5 0 329.63 350.25 5.63 o 9 5 0 164.82 179.37 3.37 o 10 5 0 86.42 81.28 2.34 o 0 6 0 2656.80 2648.70 22.29 o 1 6 0 2328.28 2225.98 28.44 o 2 6 0 1897.13 1860.59 30.22 o 3 6 0 869.51 846.70 11.25 o 4 6 0 532.26 525.84 9.33 o 5 6 0 703.69 724.33 13.25 o 6 6 0 720.57 741.13 18.93 o 7 6 0 349.14 367.06 8.79 o 8 6 0 134.91 144.66 2.51 o 9 6 0 206.17 209.15 5.73 o 10 6 0 102.27 99.58 3.25 o 1 7 0 711.10 709.07 11.51 o 2 7 0 27.97 30.96 1.49 o 3 7 0 11.03 14.35 1.58 o 4 7 0 112.89 107.18 1.82 o 5 7 0 346.88 317.37 7.09 o 6 7 0 85.50 82.26 2.20 o 7 7 0 26.76 29.37 1.85 o 8 7 0 84.04 78.53 3.23 o 0 8 0 511.33 574.80 51.81 o 1 8 0 791.62 791.78 12.61 o 2 8 0 775.61 744.95 10.59 o 3 8 0 707.07 728.15 12.01 o 4 8 0 816.52 807.17 13.15 o 5 8 0 428.82 411.01 10.12 o 6 8 0 327.87 323.51 7.32 o 7 8 0 356.57 350.91 11.55 o 1 9 0 2.93 5.22 1.95 o 2 9 0 72.45 61.84 2.07 o 3 9 0 3.92 4.07 1.53 o 4 9 0 7.49 10.44 1.69 o 5 9 0 25.62 23.73 2.38 o -12 1 1 91.65 97.31 2.31 o -11 1 1 87.41 96.95 2.10 o -10 1 1 263.68 287.53 6.41 o -9 1 1 365.93 370.88 3.17 o -8 1 1 1107.43 1155.68 11.57 o -7 1 1 656.31 716.38 6.40 o -6 1 1 612.40 647.43 5.79 o -5 1 1 19.44 14.22 2.49 o -4 1 1 2197.24 2349.43 50.39 o -3 1 1 15137.89 15266.58 589.67 o -2 1 1 4642.34 5048.94 146.05 o -1 1 1 551.84 590.74 9.80 o 0 1 1 6300.27 6602.68 183.41 o 1 1 1 6170.08 6620.96 167.70 o 2 1 1 9722.40 10572.15 224.65 o 3 1 1 201.27 258.64 5.00 o 4 1 1 249.26 262.28 2.87 o 5 1 1 14.54 20.56 2.64 o 6 1 1 40.06 53.21 2.30 o 7 1 1 23.14 38.85 3.27 o 8 1 1 0.04 5.45 2.04 o 9 1 1 77.66 83.24 3.03 o 10 1 1 0.22 4.17 1.95 o 11 1 1 0.03 1.86 2.16 o 12 1 1 19.70 24.40 2.04 o -12 2 1 86.16 76.40 2.64 o -11 2 1 18.93 19.95 1.90 o -10 2 1 42.86 58.86 6.37 o -9 2 1 309.60 323.33 4.10 o -8 2 1 1498.11 1561.82 14.41 o -7 2 1 1576.04 1630.28 11.77 o -6 2 1 217.34 241.00 5.21 o -5 2 1 4468.20 4730.53 129.09 o -4 2 1 6226.37 6425.46 170.36 o -3 2 1 497.84 528.60 17.47 o -2 2 1 6265.35 6685.51 133.85 o -1 2 1 10171.86 10255.90 117.83 o 0 2 1 9193.98 9097.19 81.26 o 1 2 1 8795.04 8915.00 129.14 o 2 2 1 7898.27 7997.19 161.64 o 3 2 1 8528.69 8587.56 145.22 o 4 2 1 10798.72 11350.32 262.97 o 5 2 1 5160.61 5373.76 112.08 o 6 2 1 2474.56 2557.45 35.42 o 7 2 1 2734.87 2899.82 55.90 o 8 2 1 1139.75 1189.11 9.96 o 9 2 1 578.92 604.37 6.19 o 10 2 1 547.88 561.95 3.27 o 11 2 1 204.44 189.45 6.21 o -12 3 1 431.17 388.51 4.03 o -11 3 1 581.10 553.74 6.29 o -10 3 1 910.71 917.13 7.84 o -9 3 1 1268.47 1328.66 7.26 o -8 3 1 743.25 779.18 8.46 o -7 3 1 3805.95 3943.69 44.14 o -6 3 1 2638.04 2650.74 67.95 o -5 3 1 1842.95 1753.60 54.25 o -4 3 1 6020.65 6116.71 163.19 o -3 3 1 3743.20 3683.84 85.53 o -2 3 1 13531.61 12914.88 174.60 o -1 3 1 8810.50 8713.84 90.84 o 0 3 1 3915.98 3942.17 33.97 o 1 3 1 2030.54 1953.17 16.26 o 2 3 1 1158.37 1145.55 18.11 o 3 3 1 4025.31 4197.68 74.87 o 4 3 1 1740.36 1753.97 48.97 o 5 3 1 779.11 813.44 21.33 o 6 3 1 288.30 306.22 5.35 o 7 3 1 187.87 200.72 10.69 o 8 3 1 4.73 7.16 1.95 o 9 3 1 31.78 36.55 2.33 o 10 3 1 79.16 78.95 2.71 o 11 3 1 3.97 5.63 3.07 o -11 4 1 151.42 149.65 2.88 o -10 4 1 373.20 384.25 6.14 o -9 4 1 814.71 866.55 17.73 o -8 4 1 1234.59 1305.78 24.95 o -7 4 1 887.73 910.27 16.28 o -6 4 1 2074.58 2064.48 44.78 o -5 4 1 4832.90 4791.43 106.79 o -4 4 1 2991.08 2867.45 71.17 o -3 4 1 2268.50 2034.03 40.21 o -2 4 1 12161.50 11793.16 141.07 o -1 4 1 11935.92 11185.82 113.17 o 0 4 1 4932.08 4638.20 46.40 o 1 4 1 9635.78 9316.73 138.02 o 2 4 1 6377.45 6089.82 91.27 o 3 4 1 6218.94 5946.57 132.10 o 4 4 1 6734.40 6805.29 178.22 o 5 4 1 4374.08 4338.00 99.71 o 6 4 1 4556.33 4581.86 98.82 o 7 4 1 1926.08 1986.37 42.17 o 8 4 1 1167.47 1221.70 27.07 o 9 4 1 1232.99 1234.53 9.81 o 10 4 1 471.33 479.88 5.93 o 11 4 1 299.35 279.10 5.06 o -11 5 1 63.62 59.51 2.48 o -10 5 1 316.49 297.28 2.90 o -9 5 1 872.62 845.54 16.38 o -8 5 1 648.93 622.77 14.79 o -7 5 1 321.75 300.04 6.54 o -6 5 1 1011.45 974.98 24.51 o -5 5 1 1606.27 1574.44 34.14 o -4 5 1 2022.90 1912.84 32.45 o -3 5 1 1433.01 1386.55 23.68 o -2 5 1 832.01 753.02 10.45 o -1 5 1 3602.68 3637.58 46.27 o 0 5 1 1092.88 1074.62 13.89 o 1 5 1 853.46 768.41 10.82 o 2 5 1 3603.54 3703.34 57.94 o 3 5 1 2271.31 2292.35 30.29 o 4 5 1 643.66 645.57 13.34 o 5 5 1 52.37 61.58 1.89 o 6 5 1 509.84 544.73 8.54 o 7 5 1 416.83 449.37 7.80 o 8 5 1 91.64 109.57 5.61 o 9 5 1 222.66 234.07 4.68 o 10 5 1 133.19 129.24 2.49 o -10 6 1 126.57 120.81 3.35 o -9 6 1 188.66 190.68 2.50 o -8 6 1 394.74 403.82 9.82 o -7 6 1 1102.73 1100.21 22.80 o -6 6 1 857.37 854.89 16.10 o -5 6 1 839.43 890.35 13.33 o -4 6 1 852.51 831.69 14.14 o -3 6 1 1127.28 1125.21 17.02 o -2 6 1 2666.35 2697.42 36.94 o -1 6 1 1498.05 1492.63 20.17 o 0 6 1 643.32 625.16 13.42 o 1 6 1 993.74 969.62 10.51 o 2 6 1 1931.25 1914.19 27.24 o 3 6 1 1212.28 1163.95 17.88 o 4 6 1 294.66 300.79 4.21 o 5 6 1 695.73 684.20 12.05 o 6 6 1 757.70 721.24 10.47 o 7 6 1 251.74 256.56 5.78 o 8 6 1 140.10 133.52 2.91 o 9 6 1 161.09 154.65 5.07 o -9 7 1 2.26 5.68 2.08 o -8 7 1 2.66 4.37 1.82 o -7 7 1 5.29 10.76 1.62 o -6 7 1 0.63 6.66 1.67 o -5 7 1 26.76 25.48 1.72 o -4 7 1 19.15 24.60 1.50 o -3 7 1 42.64 51.20 1.77 o -2 7 1 322.60 337.12 4.63 o -1 7 1 72.81 93.91 3.71 o 0 7 1 4.33 7.44 1.43 o 1 7 1 47.95 52.72 1.93 o 2 7 1 65.36 82.57 1.72 o 3 7 1 229.42 244.65 5.12 o 4 7 1 426.53 433.16 5.94 o 5 7 1 384.50 394.34 6.23 o 6 7 1 330.74 321.53 5.92 o 7 7 1 190.98 201.95 4.86 o 8 7 1 80.65 84.05 2.78 o -7 8 1 7.24 14.06 1.82 o -6 8 1 1.05 4.74 1.75 o -5 8 1 57.41 69.25 2.07 o -4 8 1 99.13 115.54 2.15 o -3 8 1 28.75 38.99 1.47 o -2 8 1 3.73 1.83 1.35 o -1 8 1 143.97 177.28 2.23 o 0 8 1 288.59 322.50 4.44 o 1 8 1 139.35 106.22 2.41 o 2 8 1 240.51 199.14 3.52 o 3 8 1 3.51 10.21 1.67 o 4 8 1 14.85 15.71 2.31 o 5 8 1 20.87 13.42 2.10 o 6 8 1 0.04 -1.15 1.70 o 7 8 1 27.91 29.79 2.75 o -5 9 1 54.11 46.06 1.98 o -4 9 1 19.25 12.78 1.76 o -3 9 1 26.23 20.84 1.57 o -2 9 1 10.66 17.24 3.71 o -1 9 1 65.15 46.79 2.34 o 0 9 1 65.14 50.18 1.89 o 1 9 1 18.19 24.88 1.72 o 2 9 1 4.29 13.60 1.83 o 3 9 1 2.01 4.22 1.77 o 4 9 1 19.98 22.72 1.60 o -13 0 2 0.83 8.55 3.71 o -12 0 2 3.23 2.66 2.45 o -11 0 2 35.38 44.25 3.90 o -10 0 2 96.30 77.50 3.26 o -9 0 2 120.89 118.51 2.66 o -8 0 2 31.91 36.35 2.96 o -7 0 2 65.69 73.29 6.92 o -6 0 2 33.85 44.29 7.69 o -5 0 2 3359.03 3514.95 42.80 o -4 0 2 8245.64 8717.54 131.46 o -3 0 2 5137.42 5551.73 46.81 o -2 0 2 907.37 976.24 6.64 o -1 0 2 12441.12 12773.14 162.34 o 0 0 2 11972.52 12176.59 41.44 o 1 0 2 670.13 818.90 10.98 o 2 0 2 5107.13 5623.99 119.91 o 3 0 2 2726.72 3080.60 58.26 o 4 0 2 4642.58 5059.16 93.30 o 5 0 2 3804.06 4151.34 58.92 o 6 0 2 1777.05 1823.18 7.61 o 7 0 2 3545.22 3762.92 39.91 o 8 0 2 1609.87 1685.82 24.30 o 9 0 2 668.37 701.40 16.49 o 10 0 2 226.81 207.89 3.08 o 11 0 2 287.88 276.69 4.12 o -13 1 2 202.53 190.88 3.56 o -12 1 2 684.84 647.08 3.53 o -11 1 2 1107.97 1090.38 11.89 o -10 1 2 1156.23 1149.33 7.09 o -9 1 2 3684.61 3713.23 41.02 o -8 1 2 4718.48 4728.94 32.71 o -7 1 2 3586.02 3475.88 30.66 o -6 1 2 16974.96 16516.32 232.21 o -5 1 2 15622.15 14581.15 374.98 o -4 1 2 6398.56 5897.64 128.37 o -3 1 2 41046.09 32691.53 546.40 o -2 1 2 23664.04 20363.26 118.79 o -1 1 2 3477.07 3428.69 41.73 o 0 1 2 15094.85 14227.46 576.78 o 1 1 2 33250.21 28738.85 699.38 o 2 1 2 27802.01 25708.15 297.62 o 3 1 2 7229.12 7413.35 74.64 o 4 1 2 9285.54 9463.89 119.93 o 5 1 2 10083.14 10393.14 95.54 o 6 1 2 2717.84 2720.65 55.99 o 7 1 2 1579.80 1507.86 20.21 o 8 1 2 1950.67 1872.49 15.47 o 9 1 2 934.40 906.93 7.84 o 10 1 2 139.14 122.19 2.26 o 11 1 2 188.34 166.90 2.29 o -12 2 2 0.92 2.88 2.05 o -11 2 2 1.05 3.35 2.08 o -10 2 2 13.05 13.35 1.87 o -9 2 2 366.92 388.38 3.57 o -8 2 2 14.46 15.95 2.47 o -7 2 2 1328.47 1374.57 25.04 o -6 2 2 1967.97 2047.12 43.99 o -5 2 2 2207.19 2436.00 50.40 o -4 2 2 4817.00 5039.99 141.23 o -3 2 2 3500.94 3808.94 105.38 o -2 2 2 481.40 507.27 9.70 o -1 2 2 7358.15 7493.70 137.50 o 0 2 2 1098.03 1316.87 12.93 o 1 2 2 1623.01 1688.02 36.01 o 2 2 2 5090.27 5272.13 141.52 o 3 2 2 1175.95 1168.62 20.25 o 4 2 2 2026.23 2073.97 29.80 o 5 2 2 1491.32 1568.76 23.97 o 6 2 2 279.53 278.00 3.92 o 7 2 2 43.36 33.27 2.00 o 8 2 2 396.77 400.67 8.12 o 9 2 2 182.96 179.51 2.97 o 10 2 2 232.52 214.02 3.58 o 11 2 2 216.62 206.72 7.18 o -12 3 2 97.18 87.08 2.62 o -11 3 2 21.19 21.65 2.09 o -10 3 2 148.31 131.82 4.17 o -9 3 2 1541.93 1458.39 10.63 o -8 3 2 156.68 136.85 3.79 o -7 3 2 3.96 19.44 1.82 o -6 3 2 3261.99 3091.10 70.89 o -5 3 2 1597.09 1552.06 43.65 o -4 3 2 384.78 274.19 10.16 o -3 3 2 3055.35 2864.32 54.16 o -2 3 2 3059.01 2976.78 54.73 o -1 3 2 3298.93 3056.72 32.57 o 0 3 2 3479.72 3314.11 43.37 o 1 3 2 1782.93 1704.77 28.71 o 2 3 2 4422.49 4494.16 80.04 o 3 3 2 2151.68 2050.72 43.11 o 4 3 2 355.47 310.91 9.74 o 5 3 2 1550.78 1560.54 26.48 o 6 3 2 650.16 638.71 13.93 o 7 3 2 350.61 348.30 5.68 o 8 3 2 964.48 950.46 27.06 o 9 3 2 332.01 318.95 3.28 o 10 3 2 95.15 98.60 2.87 o 11 3 2 95.87 81.10 2.54 o -12 4 2 42.86 44.26 2.24 o -11 4 2 134.06 145.48 2.44 o -10 4 2 697.64 659.61 11.72 o -9 4 2 108.29 113.98 2.28 o -8 4 2 5.24 7.97 2.00 o -7 4 2 310.10 329.08 20.17 o -6 4 2 248.96 237.74 4.83 o -5 4 2 46.88 50.31 2.60 o -4 4 2 5.30 3.42 1.41 o -3 4 2 161.90 171.03 3.36 o -2 4 2 86.13 112.08 4.67 o -1 4 2 5.90 5.72 1.38 o 0 4 2 96.29 107.38 1.69 o 1 4 2 5.20 7.19 1.93 o 2 4 2 2.30 4.12 1.54 o 3 4 2 665.04 703.34 12.53 o 4 4 2 56.34 78.20 1.75 o 5 4 2 369.77 391.36 6.99 o 6 4 2 175.64 197.49 4.91 o 7 4 2 1.31 5.18 2.18 o 8 4 2 258.20 275.15 6.74 o 9 4 2 112.97 113.89 2.58 o 10 4 2 86.78 81.37 2.48 o -11 5 2 88.04 92.12 4.21 o -10 5 2 39.76 53.98 3.09 o -9 5 2 252.91 275.51 4.56 o -8 5 2 860.55 894.36 18.67 o -7 5 2 396.84 445.72 8.27 o -6 5 2 86.67 107.59 3.41 o -5 5 2 1002.07 1060.86 20.28 o -4 5 2 780.25 821.01 14.44 o -3 5 2 11.65 11.69 1.57 o -2 5 2 1322.11 1357.00 17.51 o -1 5 2 431.10 432.92 3.97 o 0 5 2 379.11 394.55 4.07 o 1 5 2 1160.84 1207.89 16.81 o 2 5 2 15.44 24.77 4.00 o 3 5 2 242.83 234.98 2.58 o 4 5 2 63.64 73.75 1.99 o 5 5 2 24.27 31.21 1.98 o 6 5 2 149.88 173.09 3.67 o 7 5 2 16.45 14.46 2.14 o 8 5 2 3.35 7.51 2.23 o 9 5 2 0.26 2.52 1.98 o 10 5 2 19.70 21.23 2.48 o -10 6 2 36.59 32.81 2.22 o -9 6 2 88.82 86.38 2.15 o -8 6 2 79.89 73.65 2.37 o -7 6 2 207.42 183.35 3.38 o -6 6 2 24.69 30.60 1.87 o -5 6 2 194.89 178.09 4.61 o -4 6 2 107.44 109.03 2.14 o -3 6 2 218.61 224.71 4.45 o -2 6 2 510.89 501.53 7.77 o -1 6 2 86.74 83.34 3.15 o 0 6 2 369.94 349.78 5.82 o 1 6 2 352.56 329.53 4.30 o 2 6 2 952.45 928.70 12.06 o 3 6 2 359.18 355.98 6.06 o 4 6 2 180.32 174.69 2.90 o 5 6 2 927.93 908.03 16.84 o 6 6 2 951.46 929.79 10.85 o 7 6 2 465.69 448.25 6.43 o 8 6 2 418.11 407.63 7.90 o 9 6 2 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