#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2202840.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_2202840_Fobs loop_ _publ_author_name 'Kania-Korwel, Izabela' 'Lehmler, Hans-Joachim' 'Robertson, Larry W.' 'Parkin, Sean' _publ_section_title ; 2,4,5-Trichloro-1-iodobenzene ; _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1048 _journal_page_last o1049 _journal_volume 59 _journal_year 2003 _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 100.870 _cell_angle_gamma 90.000 _cell_length_a 3.9191 _cell_length_b 10.8941 _cell_length_c 9.8517 _exptl_crystal_F_000 284.00 _reflns_d_resolution_high 0.7693 _[local]_cod_data_source_file om6149Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' k03007 in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 112.48 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+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 2 0 0 1257.10 1523.48 49.39 o 4 0 0 765.96 765.37 29.35 o 1 1 0 7541.16 7823.43 104.87 o 2 1 0 52.01 57.06 0.91 o 3 1 0 1308.06 1306.87 18.09 o 4 1 0 467.46 482.50 11.04 o 0 2 0 743.62 730.74 19.42 o 1 2 0 2946.36 2911.70 32.72 o 2 2 0 819.85 792.00 8.46 o 3 2 0 323.15 311.10 4.83 o 4 2 0 331.25 321.55 7.34 o 1 3 0 1713.04 1606.11 21.49 o 2 3 0 6077.06 6078.13 67.80 o 3 3 0 30.09 70.15 12.02 o 4 3 0 8.92 14.48 1.68 o 0 4 0 211.55 193.96 5.31 o 1 4 0 2269.77 2229.90 23.31 o 2 4 0 208.01 187.62 3.53 o 3 4 0 14.48 57.63 9.59 o 4 4 0 11.18 12.08 1.80 o 1 5 0 5157.88 5289.16 62.67 o 2 5 0 1135.44 1118.31 16.19 o 3 5 0 128.04 129.07 2.83 o 4 5 0 169.36 151.60 5.61 o 0 6 0 7562.26 7767.20 201.96 o 1 6 0 1947.39 1911.84 24.71 o 2 6 0 1.26 3.46 0.60 o 3 6 0 914.43 924.82 18.45 o 4 6 0 500.65 497.11 14.10 o 1 7 0 2.32 6.92 0.77 o 2 7 0 309.06 312.38 6.37 o 3 7 0 1580.48 1606.51 31.40 o 4 7 0 55.29 40.06 2.72 o 0 8 0 1755.66 1659.71 32.79 o 1 8 0 447.99 432.09 8.34 o 2 8 0 162.96 172.94 7.53 o 3 8 0 196.73 171.79 5.90 o 4 8 0 313.04 291.21 8.22 o 1 9 0 1554.96 1500.90 31.60 o 2 9 0 440.23 427.43 10.73 o 3 9 0 179.45 158.32 5.85 o 0 10 0 5.27 6.90 1.87 o 1 10 0 284.98 271.30 6.69 o 2 10 0 86.69 80.56 3.82 o 3 10 0 13.40 18.24 2.83 o 1 11 0 419.11 418.23 18.55 o 2 11 0 868.47 895.60 29.19 o 3 11 0 0.65 4.31 4.30 o 0 12 0 7.40 7.52 2.17 o 1 12 0 616.53 615.42 26.82 o 2 12 0 130.71 134.69 5.85 o 1 13 0 1.00 15.54 4.74 o 0 14 0 855.88 874.07 96.29 o -5 0 1 307.26 330.69 19.71 o -3 0 1 295.48 313.55 10.06 o -1 0 1 3.57 -0.54 0.61 o 3 0 1 1661.87 1605.00 33.36 o -5 1 1 37.96 42.23 3.33 o -4 1 1 249.00 271.41 9.00 o -3 1 1 1341.51 1340.28 20.48 o -2 1 1 3250.83 3291.10 42.82 o -1 1 1 425.35 383.50 4.06 o 0 1 1 18.94 16.66 0.71 o 1 1 1 9114.88 9142.41 126.15 o 2 1 1 6415.22 6693.93 72.63 o 3 1 1 290.80 272.66 4.96 o 4 1 1 13.44 10.07 1.68 o -5 2 1 48.55 48.35 5.69 o -4 2 1 209.47 197.85 5.36 o -3 2 1 623.15 611.54 9.06 o -2 2 1 1221.35 1218.43 13.29 o -1 2 1 11630.49 11280.04 223.34 o 0 2 1 3687.27 3738.00 50.12 o 1 2 1 301.16 342.07 4.15 o 2 2 1 39.06 152.91 12.10 o 3 2 1 1024.74 1066.82 14.59 o 4 2 1 389.29 455.60 14.12 o -4 3 1 44.63 44.79 2.13 o -3 3 1 1318.62 1317.65 17.95 o -2 3 1 6.76 8.81 0.79 o -1 3 1 83.57 552.34 46.73 o 0 3 1 210.16 209.89 2.91 o 1 3 1 1549.16 1481.55 16.28 o 2 3 1 448.77 437.82 8.12 o 3 3 1 1480.74 1528.52 24.91 o 4 3 1 9.28 14.03 2.48 o -4 4 1 629.51 638.38 13.91 o -3 4 1 127.62 295.96 8.26 o -2 4 1 1486.47 1472.98 17.78 o -1 4 1 1564.21 1674.71 40.36 o 0 4 1 11358.02 10970.01 257.83 o 1 4 1 4.29 8.21 1.89 o 2 4 1 1360.80 1316.91 16.70 o 3 4 1 137.60 136.25 2.63 o 4 4 1 278.56 280.78 8.39 o -4 5 1 322.37 345.88 9.42 o -3 5 1 1444.08 1421.67 23.58 o -2 5 1 12.15 14.44 0.72 o -1 5 1 721.03 733.55 7.98 o 0 5 1 895.26 924.11 9.91 o 1 5 1 5365.92 5428.24 69.24 o 2 5 1 1776.50 1743.25 21.67 o 3 5 1 127.78 134.48 4.19 o 4 5 1 25.96 28.89 2.48 o -4 6 1 18.90 19.80 2.14 o -3 6 1 4.12 4.92 2.07 o -2 6 1 15.11 15.34 0.74 o -1 6 1 1078.49 1038.91 114.10 o 0 6 1 156.75 156.78 2.38 o 1 6 1 1542.40 1666.09 36.14 o 2 6 1 761.06 757.41 10.53 o 3 6 1 428.24 419.24 7.38 o 4 6 1 625.00 619.54 17.83 o -4 7 1 57.16 50.84 3.18 o -3 7 1 78.29 69.21 2.05 o -2 7 1 4682.78 4623.96 73.60 o -1 7 1 77.65 77.00 1.79 o 0 7 1 3163.28 3165.96 45.37 o 1 7 1 35.82 43.37 1.02 o 2 7 1 1411.44 1401.12 23.92 o 3 7 1 175.38 165.86 3.48 o 4 7 1 8.08 11.57 2.11 o -4 8 1 3.13 2.69 2.74 o -3 8 1 32.32 26.55 2.53 o -2 8 1 170.17 228.25 14.87 o -1 8 1 2857.12 2869.17 43.59 o 0 8 1 66.10 294.51 36.41 o 1 8 1 296.50 277.40 4.63 o 2 8 1 283.36 253.23 4.39 o 3 8 1 390.01 379.44 9.25 o 4 8 1 92.72 96.19 4.88 o -3 9 1 574.50 553.37 15.98 o -2 9 1 4.76 32.95 4.63 o -1 9 1 11.38 10.65 1.79 o 0 9 1 51.81 118.04 44.48 o 1 9 1 718.66 677.11 12.48 o 2 9 1 565.67 539.86 12.30 o 3 9 1 51.92 39.97 3.15 o -3 10 1 5.55 5.47 3.47 o -2 10 1 664.13 644.32 17.96 o -1 10 1 377.22 348.42 8.03 o 0 10 1 2015.02 1978.16 41.79 o 1 10 1 1.35 1.03 1.42 o 2 10 1 525.74 542.62 15.51 o 3 10 1 7.95 4.70 2.67 o -3 11 1 452.97 424.14 20.40 o -2 11 1 80.45 67.31 4.27 o -1 11 1 7.35 15.25 8.63 o 0 11 1 219.67 233.05 5.91 o 1 11 1 342.46 348.88 11.88 o 2 11 1 22.55 27.92 3.09 o 3 11 1 336.00 327.26 12.49 o -2 12 1 89.74 76.84 4.89 o -1 12 1 759.58 808.89 46.44 o 0 12 1 147.57 132.68 4.00 o 1 12 1 2.89 0.94 3.76 o 2 12 1 99.05 89.55 6.16 o -2 13 1 684.69 632.94 27.18 o -1 13 1 45.06 51.26 6.85 o 0 13 1 450.32 446.84 19.70 o 1 13 1 348.10 337.12 12.82 o 0 14 1 60.15 59.04 6.44 o -4 0 2 442.58 469.72 15.42 o -2 0 2 8966.83 8691.39 149.54 o 0 0 2 851.49 829.58 14.63 o 2 0 2 831.77 767.82 11.13 o 4 0 2 375.23 359.23 12.40 o -5 1 2 165.82 164.42 8.77 o -4 1 2 73.91 74.97 2.66 o -3 1 2 1057.93 1048.86 17.08 o -2 1 2 0.10 7.97 0.59 o -1 1 2 5.38 5.63 0.99 o 0 1 2 1272.51 1201.95 14.91 o 1 1 2 3051.93 2858.08 31.79 o 2 1 2 3987.51 3952.99 52.75 o 3 1 2 686.11 706.98 10.43 o 4 1 2 176.82 151.98 4.95 o -5 2 2 227.41 213.40 11.74 o -4 2 2 111.46 120.86 8.52 o -3 2 2 92.88 94.83 2.51 o -2 2 2 18.46 547.33 93.18 o -1 2 2 8277.88 8507.57 112.87 o 0 2 2 4218.51 4358.59 52.44 o 2 2 2 9.47 16.67 0.62 o 3 2 2 1120.51 1148.60 16.41 o 4 2 2 960.45 988.68 27.20 o -4 3 2 1073.88 1098.90 22.23 o -3 3 2 267.06 288.85 5.42 o -2 3 2 2622.91 2634.91 32.29 o -1 3 2 121.19 120.02 6.27 o 0 3 2 12651.60 12009.29 235.85 o 1 3 2 658.00 636.67 7.26 o 2 3 2 856.14 895.16 16.71 o 3 3 2 5.87 7.09 0.83 o 4 3 2 141.50 193.33 14.20 o -4 4 2 3.39 2.41 1.24 o -3 4 2 247.05 255.84 5.12 o -2 4 2 49.54 42.46 1.07 o -1 4 2 2719.43 2811.37 28.30 o 0 4 2 97.79 88.22 1.15 o 1 4 2 1988.16 1936.46 20.82 o 2 4 2 117.95 119.84 1.85 o 3 4 2 2449.40 2432.88 41.45 o 4 4 2 125.77 130.47 5.54 o -4 5 2 361.85 366.96 9.07 o -3 5 2 1833.25 1871.51 44.23 o -2 5 2 268.77 265.66 4.56 o -1 5 2 1251.87 1341.64 20.17 o 0 5 2 134.57 101.72 1.68 o 1 5 2 832.86 768.15 8.53 o 2 5 2 2650.22 2657.24 30.32 o 3 5 2 6.76 9.19 1.23 o 4 5 2 39.55 32.41 3.03 o -4 6 2 136.17 121.46 4.16 o -3 6 2 52.69 48.58 2.33 o -2 6 2 2512.99 2607.52 32.63 o -1 6 2 2685.82 2702.84 49.76 o 0 6 2 891.14 848.88 18.09 o 1 6 2 803.26 749.71 10.15 o 2 6 2 627.40 663.05 21.25 o 3 6 2 0.05 6.58 2.09 o 4 6 2 148.14 144.09 5.98 o -4 7 2 19.62 19.34 2.76 o -3 7 2 146.65 134.12 3.95 o -2 7 2 18.75 21.34 3.74 o -1 7 2 377.04 371.76 5.84 o 0 7 2 18.38 54.93 4.78 o 1 7 2 2647.72 2608.43 37.01 o 2 7 2 7.85 6.64 1.36 o 3 7 2 437.83 439.30 10.01 o 4 7 2 22.22 18.92 3.80 o -4 8 2 10.83 26.55 3.32 o -3 8 2 3.19 2.37 1.82 o -2 8 2 654.22 628.26 17.19 o -1 8 2 2662.50 2566.94 39.77 o 0 8 2 1573.13 1550.28 24.19 o 1 8 2 1255.65 1230.54 19.82 o 2 8 2 336.92 311.16 6.33 o 3 8 2 0.68 19.21 9.43 o -3 9 2 934.26 930.50 20.49 o -2 9 2 364.42 349.10 7.59 o -1 9 2 317.99 297.03 6.12 o 0 9 2 966.01 956.42 17.77 o 1 9 2 1117.63 1117.62 20.31 o 2 9 2 321.24 308.32 7.22 o 3 9 2 35.48 37.23 2.61 o -3 10 2 36.58 37.67 3.68 o -2 10 2 27.03 30.89 7.19 o -1 10 2 691.63 661.69 12.04 o 0 10 2 172.48 174.51 5.03 o 1 10 2 323.51 327.68 9.13 o 2 10 2 32.12 32.59 7.23 o 3 10 2 587.77 606.98 20.00 o -3 11 2 127.86 127.29 6.01 o -2 11 2 458.98 442.60 15.88 o -1 11 2 132.02 122.70 4.90 o 0 11 2 1444.44 1422.64 24.27 o 1 11 2 24.72 26.01 10.84 o 2 11 2 98.49 120.01 10.04 o -2 12 2 1.53 2.34 2.40 o -1 12 2 1176.88 1205.65 30.86 o 0 12 2 261.24 257.95 6.36 o 1 12 2 199.65 203.27 13.25 o 2 12 2 38.00 34.22 2.99 o -1 13 2 57.22 45.52 7.15 o 0 13 2 8.48 5.79 3.04 o 1 13 2 382.11 391.80 13.83 o -5 0 3 21.52 14.54 6.19 o -3 0 3 355.98 371.61 8.47 o -1 0 3 5728.56 5965.27 117.01 o 1 0 3 19.16 47.31 15.51 o 3 0 3 2679.52 2821.29 70.97 o -5 1 3 48.51 39.59 3.80 o -4 1 3 1222.98 1181.66 32.43 o -3 1 3 1082.47 1092.07 15.93 o -2 1 3 2.80 6.19 0.39 o -1 1 3 5605.40 5506.66 71.15 o 0 1 3 5855.16 5778.02 67.06 o 1 1 3 101.58 257.09 16.46 o 2 1 3 283.74 290.04 3.74 o 3 1 3 45.06 112.76 24.32 o 4 1 3 52.98 48.51 3.57 o -5 2 3 215.71 198.76 9.11 o -4 2 3 0.47 36.66 2.82 o -3 2 3 2050.47 2113.86 31.97 o -2 2 3 1645.90 1677.17 18.61 o -1 2 3 865.66 783.46 10.14 o 0 2 3 2397.30 2496.77 83.56 o 1 2 3 1545.66 1447.32 15.28 o 2 2 3 1249.34 1194.79 27.66 o 3 2 3 0.78 2.59 0.89 o 4 2 3 459.01 451.50 11.78 o -4 3 3 31.12 28.75 2.20 o -3 3 3 583.12 590.40 11.52 o -2 3 3 0.30 1.21 0.53 o -1 3 3 66.34 71.85 1.20 o 0 3 3 0.20 2.05 0.32 o 1 3 3 9130.43 9175.14 108.19 o 2 3 3 695.22 685.43 8.22 o 3 3 3 9.80 11.59 1.70 o 4 3 3 58.94 61.53 4.39 o -4 4 3 4.33 2.19 1.68 o -3 4 3 160.47 146.14 3.35 o -2 4 3 5989.38 5972.76 90.90 o -1 4 3 319.16 343.69 4.35 o 0 4 3 0.55 28.38 10.66 o 1 4 3 1182.07 1214.67 14.87 o 2 4 3 672.78 735.54 18.72 o 3 4 3 116.25 104.47 3.05 o 4 4 3 345.96 339.54 15.55 o -4 5 3 40.97 34.76 2.25 o -3 5 3 884.02 849.08 15.84 o -2 5 3 448.02 440.54 6.29 o -1 5 3 2275.02 2237.09 24.96 o 0 5 3 1339.99 1471.34 16.67 o 1 5 3 861.58 810.86 10.64 o 2 5 3 773.87 747.97 10.58 o 3 5 3 0.05 3.41 1.11 o 4 5 3 249.89 250.99 8.38 o -4 6 3 63.24 96.76 8.92 o -3 6 3 261.50 290.24 5.69 o -1 6 3 2554.50 2514.32 31.67 o 0 6 3 2078.89 2044.06 22.36 o 1 6 3 78.35 73.98 1.53 o 2 6 3 793.92 738.44 10.96 o 3 6 3 930.27 917.63 17.05 o 4 6 3 56.38 62.65 3.82 o -4 7 3 1330.44 1349.89 40.40 o -3 7 3 14.07 12.53 1.19 o -2 7 3 66.13 69.07 2.49 o 0 7 3 3559.94 3523.20 48.13 o 1 7 3 19.72 289.56 51.34 o 2 7 3 0.26 2.34 1.19 o 3 7 3 4.52 7.12 1.81 o -4 8 3 5.41 5.01 3.90 o -3 8 3 684.31 654.46 17.32 o -2 8 3 46.80 45.25 2.31 o -1 8 3 1072.70 1070.58 19.13 o 0 8 3 2076.72 2000.89 28.13 o 1 8 3 127.84 138.64 3.10 o 2 8 3 757.96 735.03 13.42 o 3 8 3 464.05 457.99 12.33 o -3 9 3 415.06 419.51 13.70 o -2 9 3 120.21 106.02 3.25 o -1 9 3 121.48 116.60 5.27 o 0 9 3 245.17 221.99 4.65 o 1 9 3 1167.81 1157.27 23.95 o 2 9 3 1020.13 1001.16 24.06 o 3 9 3 24.64 27.70 2.79 o -3 10 3 48.76 46.51 5.12 o -2 10 3 1928.49 1952.65 39.56 o -1 10 3 78.10 68.62 2.38 o 0 10 3 2.58 9.75 1.81 o 1 10 3 4.11 6.00 2.98 o 2 10 3 459.75 457.90 9.51 o 3 10 3 26.25 18.83 2.71 o -3 11 3 165.19 147.50 9.82 o -2 11 3 53.92 65.82 16.83 o -1 11 3 22.55 27.88 2.71 o 0 11 3 0.51 -1.11 2.21 o 1 11 3 1592.67 1606.06 44.11 o 2 11 3 117.57 106.59 4.87 o -2 12 3 121.74 127.58 6.52 o -1 12 3 126.55 131.71 5.29 o 0 12 3 537.59 512.57 12.39 o 1 12 3 117.21 111.35 4.57 o 2 12 3 411.68 420.19 11.21 o -1 13 3 346.53 360.31 17.92 o 0 13 3 468.19 475.89 14.42 o 1 13 3 0.26 2.77 3.00 o -4 0 4 623.97 605.56 24.69 o -2 0 4 5916.20 6000.31 116.99 o 0 0 4 3255.21 3139.60 50.16 o 2 0 4 312.75 300.38 7.24 o 4 0 4 200.57 204.63 12.29 o -5 1 4 454.53 445.97 17.20 o -4 1 4 1.45 2.78 1.87 o -3 1 4 505.77 509.82 7.23 o -2 1 4 1145.32 1157.57 13.62 o -1 1 4 4407.31 4624.34 54.79 o 0 1 4 5200.95 5336.89 57.13 o 1 1 4 2489.40 2470.39 30.18 o 2 1 4 32.17 36.03 1.24 o 3 1 4 326.80 323.99 9.11 o 4 1 4 167.52 176.05 7.50 o -5 2 4 17.70 5.03 5.46 o -4 2 4 2.87 11.67 4.28 o -3 2 4 1411.23 1395.24 19.80 o -2 2 4 2021.89 2075.00 23.13 o -1 2 4 772.76 828.84 11.22 o 0 2 4 670.20 620.34 6.51 o 1 2 4 800.68 774.87 8.38 o 2 2 4 3129.30 3050.51 44.25 o 3 2 4 250.01 243.16 5.85 o 4 2 4 1.69 -0.23 2.12 o -4 3 4 1173.32 1192.58 34.67 o -3 3 4 29.85 33.82 1.05 o -2 3 4 1519.95 1502.08 22.39 o -1 3 4 1348.80 1308.83 15.99 o 0 3 4 2048.44 2010.83 19.42 o 1 3 4 262.99 234.89 2.84 o 2 3 4 33.58 39.35 2.21 o 3 3 4 73.64 66.46 2.73 o 4 3 4 32.99 33.74 3.87 o -4 4 4 8.16 6.21 3.72 o -3 4 4 646.84 632.08 9.41 o -2 4 4 31.00 45.76 7.99 o -1 4 4 3906.28 3954.24 45.71 o 0 4 4 1079.53 1200.19 13.57 o 1 4 4 1700.92 1637.88 19.08 o 2 4 4 1234.29 1268.37 14.33 o 3 4 4 935.99 953.90 21.11 o 4 4 4 22.79 15.18 2.90 o -4 5 4 342.54 353.74 9.77 o -3 5 4 68.43 59.07 2.03 o -2 5 4 2.24 79.39 4.48 o -1 5 4 1846.80 1775.74 26.42 o 0 5 4 3582.36 3747.83 56.74 o 1 5 4 14.60 18.55 0.73 o 2 5 4 146.92 176.97 8.40 o 3 5 4 0.32 3.46 1.55 o 4 5 4 298.59 296.95 9.56 o -4 6 4 150.13 139.71 5.81 o -3 6 4 1531.98 1536.11 31.01 o -2 6 4 2118.81 2129.83 38.44 o -1 6 4 322.41 313.87 4.51 o 0 6 4 145.22 167.68 7.12 o 1 6 4 9.43 10.01 1.31 o 2 6 4 759.74 745.15 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