#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2214232.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_2214232_Fobs loop_ _publ_author_name 'Li, Jian' _publ_section_title ; 4,5,6,7-Tetrachloro-2-(2-nitrophenyl)isoindoline-1,3-dione ; _journal_coeditor_code HB2452 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3331 _journal_volume 63 _journal_year 2007 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 96.634 _cell_angle_beta 100.513 _cell_angle_gamma 113.368 _cell_length_a 7.4616 _cell_length_b 8.8220 _cell_length_c 13.1366 _exptl_crystal_F_000 404.00 _reflns_d_resolution_high 0.8334 _[local]_cod_data_source_file hb2452Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 70613am in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 203.07 _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' 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 0 323.13 345.88 3.98 o 2 0 0 196.30 180.29 2.39 o 3 0 0 449.96 452.25 6.42 o 4 0 0 494.81 521.95 6.52 o 5 0 0 4.08 3.47 0.50 o 6 0 0 73.83 72.78 2.31 o 7 0 0 86.94 87.79 5.58 o -8 1 0 0.81 -0.18 1.07 o -7 1 0 124.37 121.29 3.28 o -6 1 0 623.38 646.13 10.23 o -5 1 0 308.50 269.23 14.64 o -4 1 0 1178.72 1172.55 16.36 o -3 1 0 261.82 283.68 4.53 o -2 1 0 284.85 275.41 6.19 o -1 1 0 92.79 81.13 2.01 o 0 1 0 277.55 276.15 5.72 o 1 1 0 1157.66 1178.77 12.99 o 2 1 0 576.98 568.12 6.63 o 3 1 0 1.39 1.19 0.26 o 4 1 0 799.21 816.26 9.73 o 5 1 0 42.29 39.35 1.56 o 6 1 0 82.88 77.91 2.41 o 7 1 0 8.46 11.05 1.61 o -8 2 0 24.73 21.49 2.39 o -7 2 0 42.27 40.43 2.84 o -6 2 0 48.34 50.88 2.87 o -5 2 0 142.29 148.65 4.82 o -4 2 0 980.92 1065.23 22.13 o -3 2 0 1136.78 1112.98 22.54 o -2 2 0 242.23 241.65 5.53 o -1 2 0 85.34 103.16 2.06 o 1 2 0 36.38 39.97 0.91 o 2 2 0 12.56 10.30 0.63 o 3 2 0 2226.82 2217.14 24.54 o 4 2 0 286.39 271.04 6.13 o 5 2 0 19.68 19.59 1.29 o 6 2 0 2.53 1.93 0.97 o 7 2 0 1.89 2.17 1.16 o -7 3 0 38.00 34.58 2.60 o -6 3 0 355.31 353.27 9.50 o -5 3 0 167.39 178.71 5.48 o -4 3 0 16.26 16.38 1.48 o -3 3 0 3643.64 3583.26 69.30 o -2 3 0 3179.57 3150.89 43.05 o -1 3 0 1249.92 1253.84 17.78 o 0 3 0 161.14 158.34 4.11 o 1 3 0 748.16 831.72 11.91 o 2 3 0 0.82 1.59 0.38 o 3 3 0 179.89 194.62 2.94 o 4 3 0 97.26 92.78 2.45 o 5 3 0 2.63 3.22 0.99 o 6 3 0 77.58 77.09 3.65 o -8 4 0 292.01 293.41 9.21 o -7 4 0 29.93 27.40 2.39 o -6 4 0 66.85 57.23 3.10 o -5 4 0 58.65 57.33 2.78 o -4 4 0 45.61 33.04 1.91 o -3 4 0 470.37 488.60 7.64 o -2 4 0 1016.16 1097.35 15.62 o -1 4 0 324.65 340.41 7.83 o 0 4 0 200.27 226.07 5.78 o 1 4 0 438.12 448.62 10.28 o 2 4 0 426.67 406.47 6.59 o 3 4 0 72.74 67.62 2.04 o 4 4 0 114.72 120.66 3.07 o 5 4 0 113.22 120.69 4.56 o -8 5 0 13.68 12.50 1.98 o -7 5 0 207.05 197.18 6.73 o -6 5 0 412.72 397.17 10.38 o -5 5 0 98.21 98.37 3.78 o -4 5 0 15.01 9.23 0.77 o -3 5 0 183.84 149.38 3.06 o -2 5 0 819.62 851.32 16.53 o -1 5 0 108.67 134.81 4.02 o 0 5 0 163.99 151.77 4.64 o 1 5 0 1027.71 896.42 19.25 o 2 5 0 13.92 14.19 1.01 o 3 5 0 3.14 6.12 1.20 o 4 5 0 182.14 183.06 4.19 o 5 5 0 38.25 45.07 2.90 o -8 6 0 1.86 2.18 1.39 o -7 6 0 56.40 56.71 3.46 o -6 6 0 19.46 20.43 1.74 o -5 6 0 1694.29 1638.12 23.81 o -4 6 0 283.72 280.30 5.22 o -3 6 0 367.23 378.00 6.36 o -2 6 0 385.50 374.22 9.28 o -1 6 0 306.61 314.04 8.17 o 0 6 0 547.33 502.09 11.89 o 1 6 0 68.00 61.28 3.00 o 2 6 0 64.60 65.22 2.21 o 3 6 0 201.90 214.04 4.69 o 4 6 0 1.14 2.61 1.08 o -8 7 0 10.21 8.27 1.91 o -7 7 0 22.13 22.03 1.52 o -6 7 0 798.31 788.99 12.78 o -5 7 0 37.71 32.42 1.58 o -4 7 0 28.62 28.79 2.19 o -3 7 0 154.61 138.32 4.84 o -2 7 0 120.51 105.54 4.15 o -1 7 0 915.97 877.80 19.50 o 0 7 0 2.20 2.44 1.08 o 1 7 0 385.39 342.68 9.38 o 2 7 0 8.16 6.34 0.96 o 3 7 0 24.40 23.51 1.57 o -8 8 0 3.41 5.83 1.66 o -7 8 0 130.98 130.49 5.08 o -6 8 0 24.05 25.23 2.01 o -5 8 0 0.10 0.89 0.72 o -4 8 0 106.81 95.99 4.17 o -3 8 0 71.07 64.73 3.33 o -2 8 0 5.78 13.20 1.77 o -1 8 0 397.99 376.77 10.17 o 0 8 0 106.46 108.53 4.63 o 1 8 0 99.56 105.14 4.66 o 2 8 0 1.03 2.04 0.82 o -7 9 0 71.97 77.03 4.15 o -6 9 0 50.54 50.80 3.29 o -5 9 0 38.09 35.28 2.71 o -4 9 0 17.22 17.87 2.14 o -3 9 0 321.23 298.98 9.07 o -2 9 0 26.93 28.21 2.42 o -1 9 0 123.81 111.14 4.95 o 0 9 0 28.13 27.22 2.54 o -6 10 0 1.03 1.45 1.16 o -5 10 0 267.85 284.66 9.21 o -4 10 0 192.18 204.22 7.44 o -3 10 0 48.26 52.60 3.48 o -2 10 0 66.85 64.38 3.83 o 1 -10 1 39.10 35.08 2.92 o 2 -10 1 103.49 105.49 4.96 o 3 -10 1 148.46 162.02 6.34 o 4 -10 1 3.96 5.23 1.51 o 5 -10 1 53.50 51.31 3.46 o 6 -10 1 14.66 14.94 2.14 o -1 -9 1 104.57 114.28 5.23 o 0 -9 1 52.77 49.49 3.27 o 1 -9 1 64.63 68.64 3.81 o 2 -9 1 10.38 11.64 1.77 o 3 -9 1 290.77 314.15 9.29 o 4 -9 1 53.31 51.15 3.21 o 5 -9 1 225.73 216.84 7.19 o 6 -9 1 19.45 21.48 2.15 o 7 -9 1 33.15 37.89 2.01 o -2 -8 1 4.97 4.38 1.00 o -1 -8 1 0.45 0.18 0.99 o 0 -8 1 12.29 19.13 2.10 o 1 -8 1 88.55 82.74 3.85 o 2 -8 1 81.50 79.72 3.73 o 3 -8 1 10.57 10.95 1.58 o 4 -8 1 13.01 13.79 1.66 o 5 -8 1 123.51 112.84 4.17 o 6 -8 1 7.14 6.55 1.08 o 7 -8 1 15.54 13.33 1.33 o -3 -7 1 81.83 88.24 2.89 o -2 -7 1 0.72 0.77 0.63 o -1 -7 1 98.23 88.59 3.94 o 0 -7 1 81.69 80.20 3.65 o 1 -7 1 562.50 523.78 12.62 o 2 -7 1 216.67 206.49 6.30 o 3 -7 1 55.69 55.85 2.86 o 4 -7 1 498.31 478.07 8.03 o 5 -7 1 45.40 42.23 1.78 o 6 -7 1 453.89 462.86 8.29 o 7 -7 1 90.49 84.43 2.85 o 8 -7 1 45.97 49.42 3.46 o -4 -6 1 0.30 0.75 0.92 o -3 -6 1 151.61 150.35 4.31 o -2 -6 1 7.71 7.90 0.89 o -1 -6 1 20.79 18.15 1.74 o 0 -6 1 54.04 56.73 2.78 o 1 -6 1 106.03 97.33 3.64 o 2 -6 1 29.05 34.26 1.20 o 3 -6 1 1959.43 1975.77 28.35 o 4 -6 1 6.53 5.60 0.74 o 5 -6 1 714.92 714.81 11.38 o 6 -6 1 42.88 41.56 1.99 o 7 -6 1 4.33 1.59 1.18 o 8 -6 1 59.95 55.44 3.65 o -4 -5 1 29.79 30.91 1.62 o -3 -5 1 232.85 235.00 8.66 o -2 -5 1 5.58 6.52 0.76 o -1 -5 1 513.76 451.22 10.75 o 0 -5 1 276.39 260.57 6.81 o 1 -5 1 46.14 43.44 1.15 o 2 -5 1 368.66 392.30 9.58 o 3 -5 1 283.94 300.03 7.61 o 4 -5 1 549.53 538.48 8.62 o 5 -5 1 6.14 5.90 0.71 o 6 -5 1 101.12 98.64 4.21 o 7 -5 1 11.22 11.45 1.82 o 8 -5 1 17.11 20.63 2.46 o -5 -4 1 2.68 2.55 0.72 o -4 -4 1 8.31 8.42 0.95 o -3 -4 1 373.50 377.68 7.76 o -2 -4 1 1218.71 1317.44 20.53 o -1 -4 1 119.01 118.38 3.79 o 0 -4 1 4548.22 4806.40 104.01 o 1 -4 1 81.39 86.55 1.75 o 2 -4 1 993.45 1059.12 15.10 o 3 -4 1 0.04 0.73 0.33 o 4 -4 1 16.08 16.04 1.37 o 5 -4 1 184.28 188.64 5.74 o 6 -4 1 538.68 526.59 12.94 o 7 -4 1 288.69 299.32 8.92 o 8 -4 1 10.78 10.39 1.90 o -6 -3 1 126.16 131.06 4.71 o -5 -3 1 8.36 8.35 0.90 o -4 -3 1 12.77 9.18 0.82 o -3 -3 1 32.18 33.25 0.98 o -2 -3 1 993.87 1000.79 11.43 o -1 -3 1 130.96 109.85 2.00 o 0 -3 1 3341.57 3503.10 48.36 o 1 -3 1 6031.37 6122.32 96.02 o 2 -3 1 3183.27 3279.99 44.76 o 3 -3 1 320.96 284.44 6.81 o 4 -3 1 2327.34 2460.50 48.58 o 5 -3 1 0.03 3.91 0.99 o 6 -3 1 260.75 258.76 7.58 o 7 -3 1 18.89 20.22 2.10 o 8 -3 1 0.05 0.94 1.20 o -7 -2 1 60.03 62.75 3.25 o -6 -2 1 50.75 49.01 2.62 o -5 -2 1 197.87 202.19 3.34 o -4 -2 1 457.24 450.22 5.86 o -3 -2 1 1129.87 1084.49 12.44 o -2 -2 1 44.31 47.52 1.00 o -1 -2 1 93.99 82.97 1.59 o 0 -2 1 5662.81 5618.68 77.97 o 1 -2 1 65.65 54.78 1.15 o 2 -2 1 475.43 464.95 9.82 o 3 -2 1 1576.75 1566.77 31.16 o 4 -2 1 93.80 100.39 3.48 o 5 -2 1 162.22 171.38 5.32 o 6 -2 1 215.03 204.95 6.43 o 7 -2 1 1.37 1.02 1.00 o 8 -2 1 28.73 32.07 2.79 o -7 -1 1 0.40 0.02 0.81 o -6 -1 1 326.17 336.83 5.02 o -5 -1 1 0.00 -0.11 0.29 o -4 -1 1 224.65 216.34 3.23 o -3 -1 1 375.63 380.96 4.82 o -2 -1 1 242.39 259.43 3.30 o -1 -1 1 2555.65 2705.85 30.06 o 0 -1 1 2316.64 2293.18 32.85 o 1 -1 1 1610.30 1662.33 29.64 o 2 -1 1 1011.81 1033.79 14.00 o 3 -1 1 84.84 84.75 1.90 o 4 -1 1 3238.31 3236.32 43.03 o 5 -1 1 194.61 203.42 4.07 o 6 -1 1 68.58 73.49 2.37 o 7 -1 1 19.72 19.75 1.91 o 8 -1 1 14.95 18.03 2.17 o -8 0 1 65.55 61.96 3.17 o -7 0 1 62.86 61.37 2.27 o -6 0 1 4.82 5.00 0.62 o -5 0 1 18.64 17.94 0.84 o -4 0 1 0.52 2.00 0.37 o -3 0 1 275.59 259.94 3.44 o -2 0 1 18271.07 17324.29 303.92 o -1 0 1 175.43 196.28 4.29 o 1 0 1 26.46 25.89 1.67 o 2 0 1 0.75 0.91 0.17 o 3 0 1 43.86 45.89 1.02 o 4 0 1 27.53 31.02 0.94 o 5 0 1 314.94 319.40 4.55 o 6 0 1 189.10 177.87 3.99 o 7 0 1 12.61 12.55 1.20 o -8 1 1 38.50 39.45 2.98 o -7 1 1 72.08 62.94 3.43 o -6 1 1 841.28 822.56 18.44 o -5 1 1 7.92 7.85 1.21 o -4 1 1 68.08 65.33 1.71 o -3 1 1 706.78 702.91 14.75 o -1 1 1 3682.48 3603.76 70.90 o 0 1 1 277.37 267.43 3.99 o 1 1 1 448.99 487.37 5.60 o 2 1 1 1038.97 1036.73 11.65 o 3 1 1 156.97 180.39 2.66 o 4 1 1 850.70 891.61 10.56 o 5 1 1 0.64 0.98 0.49 o 6 1 1 9.65 9.63 1.00 o 7 1 1 207.80 221.39 6.92 o -8 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5391.05 6102.28 117.40 o 1 4 1 451.37 486.16 10.94 o 2 4 1 13.27 13.98 0.92 o 3 4 1 5.35 7.06 0.81 o 4 4 1 138.17 141.46 3.42 o 5 4 1 388.75 417.06 10.50 o -8 5 1 20.86 33.77 2.89 o -7 5 1 17.48 13.65 1.87 o -6 5 1 217.92 212.69 6.62 o -5 5 1 182.57 177.11 5.45 o -4 5 1 221.15 220.21 4.29 o -3 5 1 424.57 441.29 7.15 o -2 5 1 563.76 558.49 8.51 o -1 5 1 2364.13 2274.31 45.20 o 0 5 1 134.97 129.75 4.19 o 1 5 1 618.09 562.45 12.83 o 2 5 1 124.12 121.63 2.96 o 3 5 1 210.81 220.84 4.59 o 4 5 1 326.17 362.99 9.47 o 5 5 1 23.24 25.38 2.28 o -8 6 1 29.41 27.32 2.65 o -7 6 1 493.60 507.11 13.11 o -6 6 1 0.99 1.82 1.08 o -5 6 1 1107.08 1101.37 16.67 o -4 6 1 175.85 173.95 3.71 o -3 6 1 53.91 51.66 2.96 o -2 6 1 81.14 68.20 2.98 o -1 6 1 34.93 31.26 2.06 o 0 6 1 132.78 109.44 4.01 o 1 6 1 315.91 315.38 8.43 o 2 6 1 1.69 4.24 1.59 o 3 6 1 37.04 37.09 1.78 o 4 6 1 0.33 0.05 0.83 o -8 7 1 196.26 196.23 4.97 o -7 7 1 0.76 1.77 0.76 o -6 7 1 176.54 168.34 4.09 o -5 7 1 19.42 20.32 1.30 o -4 7 1 242.78 231.91 4.62 o -2 7 1 155.03 145.95 5.08 o -1 7 1 9.86 5.31 1.16 o 0 7 1 3.15 5.61 1.32 o 1 7 1 119.18 114.47 4.60 o 2 7 1 37.76 37.57 1.82 o 3 7 1 34.65 41.98 2.09 o -8 8 1 7.81 6.51 1.15 o -7 8 1 39.94 41.54 2.06 o -6 8 1 4.82 4.80 0.89 o -5 8 1 7.81 7.78 1.47 o -4 8 1 251.94 225.35 7.23 o -3 8 1 220.81 215.63 6.94 o -2 8 1 32.76 38.94 2.70 o -1 8 1 8.42 11.02 1.67 o 0 8 1 72.41 54.55 3.21 o 1 8 1 129.50 130.47 5.27 o 2 8 1 25.37 26.69 1.67 o -7 9 1 128.47 134.82 5.75 o -6 9 1 26.91 22.32 2.26 o -5 9 1 229.48 235.17 7.85 o -4 9 1 3.23 4.53 1.40 o -3 9 1 4.82 6.27 1.50 o -2 9 1 30.62 31.41 2.58 o -1 9 1 113.26 106.70 4.80 o 0 9 1 107.87 97.30 4.66 o -5 10 1 135.96 139.87 6.00 o -4 10 1 65.85 70.38 4.08 o -3 10 1 17.28 18.08 2.30 o -2 10 1 75.99 74.10 4.13 o 1 -10 2 26.75 31.52 2.85 o 2 -10 2 94.47 94.01 4.68 o 3 -10 2 267.95 258.67 8.41 o 4 -10 2 0.63 -0.43 0.89 o 5 -10 2 6.28 5.83 1.55 o -1 -9 2 14.21 14.29 2.07 o 0 -9 2 15.95 18.51 2.18 o 1 -9 2 251.28 244.85 7.88 o 2 -9 2 13.10 9.98 1.72 o 3 -9 2 11.20 9.02 1.59 o 4 -9 2 70.27 67.43 3.62 o 5 -9 2 170.32 180.24 6.37 o 6 -9 2 68.51 65.99 3.56 o 7 -9 2 0.80 2.04 1.24 o -2 -8 2 11.42 14.92 2.10 o -1 -8 2 198.78 188.27 6.60 o 0 -8 2 0.04 -0.35 0.91 o 1 -8 2 38.80 33.79 2.47 o 2 -8 2 165.73 145.17 5.24 o 3 -8 2 3.86 9.06 1.39 o 4 -8 2 25.06 22.04 1.91 o 5 -8 2 175.77 176.22 6.91 o 6 -8 2 66.18 60.56 2.28 o 7 -8 2 26.48 25.75 2.36 o -3 -7 2 129.96 139.63 5.62 o -2 -7 2 2.78 3.18 0.77 o -1 -7 2 328.54 316.25 8.93 o 0 -7 2 155.75 156.33 5.43 o 1 -7 2 268.08 251.57 7.21 o 2 -7 2 92.50 85.92 3.59 o 3 -7 2 61.73 58.73 2.04 o 4 -7 2 1530.25 1436.94 66.69 o 5 -7 2 1.10 1.85 0.64 o 6 -7 2 0.12 -0.48 0.48 o 7 -7 2 210.56 188.75 6.66 o 8 -7 2 29.76 28.34 2.81 o -4 -6 2 14.12 16.57 2.06 o -3 -6 2 17.32 19.24 1.29 o -2 -6 2 140.02 136.30 3.28 o -1 -6 2 194.07 188.87 5.91 o 0 -6 2 343.08 323.39 8.44 o 1 -6 2 638.17 656.29 14.72 o 2 -6 2 229.03 213.26 15.05 o 3 -6 2 1959.59 1864.10 93.20 o 4 -6 2 39.25 35.74 1.47 o 5 -6 2 97.19 91.03 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