#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2202869.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_2202869_Fobs loop_ _publ_author_name 'Kania-Korwel, Izabela' 'Robertson, Larry W.' 'Lehmler, Hans-Joachim' 'Parkin, Sean' _publ_section_title ; 2,4,6-Trichloroiodobenzene ; _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1770 _journal_page_last o1771 _journal_volume 59 _journal_year 2003 _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 100.994 _cell_angle_gamma 90.000 _cell_length_a 3.9970 _cell_length_b 21.5840 _cell_length_c 9.7510 _exptl_crystal_F_000 568.00 _reflns_d_resolution_high 0.7702 _[local]_cod_data_source_file om6179Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' k03030 in P21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 228.06 _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 3338.23 2932.14 59.31 o 2 0 0 37.49 38.64 2.70 o 3 0 0 10245.23 9910.69 249.81 o 4 0 0 4590.88 4652.97 186.91 o 5 0 0 2367.18 2635.60 137.49 o 1 1 0 6315.23 6028.68 125.80 o 2 1 0 18789.40 17752.25 300.73 o 3 1 0 3040.43 2848.71 127.15 o 4 1 0 119.98 130.76 18.43 o 5 1 0 1678.01 1903.98 80.63 o 0 2 0 1025.00 1018.79 21.57 o 1 2 0 149.31 154.64 8.54 o 2 2 0 2913.33 2707.62 40.95 o 3 2 0 4012.38 3833.01 63.50 o 4 2 0 235.79 251.66 18.30 o 5 2 0 72.14 78.18 23.41 o 1 3 0 6575.30 6240.57 90.92 o 2 3 0 3581.18 3330.72 51.42 o 3 3 0 4675.19 4465.52 77.72 o 4 3 0 89.09 119.24 15.33 o 5 3 0 13.20 -8.88 23.19 o 0 4 0 24003.44 23106.59 502.08 o 1 4 0 36936.24 35847.78 721.13 o 2 4 0 8.83 14.81 1.67 o 3 4 0 7117.73 6939.30 185.56 o 4 4 0 8664.25 9052.97 249.94 o 5 4 0 142.67 170.19 75.03 o 1 5 0 14718.70 14455.53 227.57 o 2 5 0 12948.78 12494.31 183.69 o 3 5 0 6894.57 6670.59 211.17 o 4 5 0 452.28 465.00 23.19 o 5 5 0 1678.17 1753.65 76.88 o 0 6 0 6853.92 6624.66 128.91 o 1 6 0 6454.79 6467.96 132.54 o 2 6 0 7060.86 7159.69 107.91 o 3 6 0 505.18 475.60 15.94 o 4 6 0 2645.73 2676.86 115.47 o 1 7 0 24.97 28.46 4.94 o 2 7 0 364.78 298.88 10.78 o 3 7 0 316.75 273.20 15.73 o 4 7 0 293.87 295.53 21.22 o 0 8 0 31085.96 30976.44 566.27 o 1 8 0 1803.07 1855.48 27.84 o 2 8 0 39.44 44.09 4.04 o 3 8 0 2284.58 2297.73 52.25 o 4 8 0 1080.66 1110.58 41.24 o 1 9 0 13997.99 14299.63 210.26 o 2 9 0 9097.36 8629.74 413.36 o 3 9 0 975.13 988.79 25.91 o 4 9 0 50.96 60.91 18.74 o 0 10 0 9680.81 9793.63 257.90 o 1 10 0 533.02 479.51 9.64 o 2 10 0 343.15 341.35 8.76 o 3 10 0 9195.92 9546.81 254.30 o 4 10 0 2526.45 2563.89 100.19 o 1 11 0 106.50 101.63 8.54 o 2 11 0 4240.96 4392.33 79.46 o 3 11 0 127.07 102.55 12.09 o 4 11 0 578.37 540.40 29.65 o 0 12 0 2440.50 2504.90 54.58 o 1 12 0 2676.42 2652.77 45.88 o 2 12 0 5.68 -0.39 10.33 o 3 12 0 14.01 13.68 8.42 o 4 12 0 635.06 663.50 36.43 o 1 13 0 1640.28 1631.02 30.19 o 2 13 0 2314.49 2304.71 41.85 o 3 13 0 1716.51 1699.91 43.83 o 4 13 0 2064.70 2076.90 111.43 o 0 14 0 6045.84 6036.37 139.47 o 1 14 0 2737.52 2711.41 72.79 o 2 14 0 2074.48 2059.53 42.22 o 3 14 0 1127.86 1106.21 35.06 o 4 14 0 2663.20 2774.33 113.04 o 1 15 0 9770.76 9673.07 210.26 o 2 15 0 2769.66 2849.22 60.84 o 3 15 0 819.21 824.90 29.58 o 4 15 0 578.56 567.30 53.47 o 0 16 0 240.48 253.76 11.23 o 1 16 0 5161.67 5147.53 109.44 o 2 16 0 20.07 38.04 16.17 o 3 16 0 357.98 304.36 19.37 o 4 16 0 800.06 749.72 42.97 o 1 17 0 430.59 414.20 14.79 o 2 17 0 4.87 17.65 12.13 o 3 17 0 312.43 279.81 21.59 o 4 17 0 17.80 11.11 24.61 o 0 18 0 2673.83 2737.62 95.77 o 1 18 0 74.81 90.78 9.64 o 2 18 0 369.60 323.60 20.67 o 3 18 0 3099.16 3121.39 94.72 o 1 19 0 2625.69 2662.47 79.08 o 2 19 0 7018.50 7396.78 174.65 o 3 19 0 1189.10 1157.94 58.86 o 0 20 0 6687.83 7263.49 238.11 o 1 20 0 1918.51 1927.52 69.64 o 2 20 0 17.29 -6.31 11.80 o 3 20 0 796.63 783.06 47.18 o 1 21 0 1275.23 1282.05 39.70 o 2 21 0 691.70 659.58 29.20 o 3 21 0 8.20 -13.41 16.40 o 0 22 0 233.25 241.33 23.40 o 1 22 0 266.16 238.22 16.60 o 2 22 0 201.11 209.35 22.91 o 3 22 0 12.97 -6.02 23.13 o 1 23 0 3704.54 3933.34 132.54 o 2 23 0 2383.84 2508.55 84.63 o 0 24 0 3796.04 4112.01 221.06 o 1 24 0 3178.67 3272.91 102.28 o 2 24 0 11.52 5.84 17.79 o 1 25 0 160.18 129.90 19.28 o 2 25 0 2230.09 2309.75 91.67 o 0 26 0 19.28 19.77 20.67 o 1 26 0 28.14 46.32 22.47 o 1 27 0 14.69 39.78 20.68 o -5 1 1 153.70 236.56 31.45 o -4 1 1 1466.83 1424.64 65.15 o -3 1 1 4375.33 4196.98 73.24 o -2 1 1 4441.26 4054.41 100.19 o -1 1 1 1470.73 1371.87 19.57 o 0 1 1 6863.17 7180.06 91.33 o 1 1 1 578.36 580.64 22.02 o 2 1 1 322.34 335.06 8.83 o 3 1 1 387.90 380.91 13.59 o 4 1 1 1567.20 1667.76 52.06 o -5 2 1 4191.02 4693.51 171.13 o -4 2 1 2060.88 2148.67 66.26 o -3 2 1 1566.49 1457.50 24.76 o -2 2 1 15568.48 14338.82 221.38 o -1 2 1 52009.45 48126.70 737.22 o 0 2 1 751.50 796.75 12.07 o 1 2 1 5830.23 5749.95 79.70 o 2 2 1 11065.49 10676.84 264.19 o 3 2 1 1795.93 1717.65 34.88 o 4 2 1 487.80 463.95 22.91 o -5 3 1 342.38 432.80 66.50 o -4 3 1 7354.60 7486.17 208.05 o -3 3 1 5787.39 5560.96 101.54 o -2 3 1 16.11 23.36 2.16 o -1 3 1 400.10 364.01 7.29 o 0 3 1 11373.88 11242.48 293.39 o 1 3 1 23437.41 23318.73 302.45 o 2 3 1 116.79 124.15 11.23 o 3 3 1 7140.58 7003.04 159.95 o 4 3 1 3595.00 3747.70 116.50 o -5 4 1 836.32 931.48 89.86 o -4 4 1 13.25 56.08 37.74 o -3 4 1 1278.70 1235.26 23.93 o -2 4 1 6529.99 6238.64 106.40 o -1 4 1 1331.33 1247.61 21.11 o 0 4 1 79.81 85.80 2.16 o 1 4 1 7833.50 7780.88 197.69 o 2 4 1 7171.04 7022.74 113.83 o 3 4 1 1803.39 1724.49 33.88 o 4 4 1 330.03 320.14 20.71 o -5 5 1 63.11 83.14 28.49 o -4 5 1 1247.69 1261.50 52.57 o -3 5 1 520.20 496.05 37.29 o -2 5 1 75.94 73.74 4.49 o -1 5 1 3607.72 3467.41 61.10 o 0 5 1 1419.22 1479.74 20.21 o 1 5 1 1045.97 1045.17 21.12 o 2 5 1 282.77 279.64 7.29 o 3 5 1 671.80 644.76 17.40 o 4 5 1 437.94 447.79 34.15 o -5 6 1 2533.63 2730.91 113.35 o -4 6 1 1150.87 1124.62 41.33 o -3 6 1 1982.69 1902.37 35.24 o -2 6 1 6394.91 6203.15 102.78 o -1 6 1 9595.59 9329.29 149.86 o 0 6 1 2018.00 1916.47 40.89 o 1 6 1 1357.49 1361.23 19.77 o 2 6 1 9856.56 9726.78 283.06 o 3 6 1 806.71 742.66 21.86 o 4 6 1 436.49 483.52 25.68 o -4 7 1 2549.10 2512.47 74.66 o -3 7 1 6810.02 6595.20 183.31 o -2 7 1 2597.46 2515.91 41.17 o -1 7 1 13770.72 13406.97 319.90 o 0 7 1 43420.36 40545.61 516.80 o 1 7 1 2857.78 2740.76 49.42 o 2 7 1 37.28 53.67 11.23 o 3 7 1 2598.62 2554.34 56.74 o 4 7 1 7449.02 7742.82 308.67 o -4 8 1 55.63 69.26 30.55 o -3 8 1 2181.58 2199.16 75.93 o -2 8 1 11352.47 11136.53 278.12 o -1 8 1 13821.95 13565.61 288.00 o 0 8 1 2587.45 2521.64 92.11 o 1 8 1 11797.54 11884.86 385.05 o 2 8 1 14027.89 14090.90 291.65 o 3 8 1 3539.75 3634.45 89.90 o 4 8 1 19.22 50.65 17.26 o -4 9 1 718.41 755.46 33.03 o -3 9 1 571.47 566.89 29.20 o -2 9 1 4169.92 4192.22 68.92 o -1 9 1 757.44 739.93 26.06 o 0 9 1 3238.50 3148.76 76.38 o 1 9 1 9218.19 9668.39 152.98 o 2 9 1 211.37 191.63 7.62 o 3 9 1 3123.17 3091.59 138.38 o 4 9 1 1168.21 1125.35 67.40 o -4 10 1 44.14 50.04 21.57 o -3 10 1 1.54 -1.11 19.32 o -2 10 1 3228.25 3191.38 54.50 o -1 10 1 440.67 392.79 7.86 o 0 10 1 1151.80 1179.96 18.10 o 1 10 1 2568.51 2626.37 49.87 o 2 10 1 20.97 27.13 6.74 o 3 10 1 1084.65 1032.74 38.19 o 4 10 1 88.96 89.98 30.10 o -4 11 1 5756.00 6375.46 213.87 o -3 11 1 1623.01 1591.92 33.25 o -2 11 1 0.44 0.14 4.90 o -1 11 1 6766.21 6654.05 213.87 o 0 11 1 13031.80 12905.27 181.39 o 1 11 1 10052.60 9583.35 151.42 o 2 11 1 5.39 19.28 12.13 o 3 11 1 8206.14 8785.69 213.79 o 4 11 1 1670.26 1688.46 109.18 o -4 12 1 1.04 6.97 19.77 o -3 12 1 3996.48 4065.01 106.48 o -2 12 1 9862.34 9670.40 372.02 o -1 12 1 3855.61 3726.75 73.78 o 0 12 1 412.25 383.53 8.99 o 1 12 1 13005.73 12758.62 240.82 o 2 12 1 15715.59 15012.53 701.36 o 3 12 1 6233.94 6241.67 332.03 o 4 12 1 82.86 54.14 19.86 o -4 13 1 1913.46 1969.15 73.29 o -3 13 1 1305.53 1373.93 35.94 o -2 13 1 876.01 809.15 34.60 o -1 13 1 10582.70 10771.80 223.53 o 0 13 1 13838.94 13301.56 586.79 o 1 13 1 2142.13 2149.68 42.30 o 2 13 1 19.63 25.08 7.12 o 3 13 1 2822.74 2783.70 72.86 o 4 13 1 2477.09 2517.42 94.28 o -4 14 1 26.89 14.41 20.58 o -3 14 1 303.05 282.71 17.02 o -2 14 1 1124.09 1119.69 23.35 o -1 14 1 5.13 3.44 5.37 o 0 14 1 235.22 212.15 14.38 o 1 14 1 989.87 976.19 24.05 o 2 14 1 512.73 472.10 20.67 o 3 14 1 145.99 146.30 13.59 o 4 14 1 5.66 4.85 35.94 o -4 15 1 215.78 226.51 34.60 o -3 15 1 841.51 819.96 25.68 o -2 15 1 45.65 42.84 7.05 o -1 15 1 3594.73 3517.75 109.18 o 0 15 1 8120.16 8246.95 261.04 o 1 15 1 482.12 462.90 15.10 o 2 15 1 3.79 -7.97 7.97 o 3 15 1 927.17 827.93 30.58 o 4 15 1 1370.53 1421.24 79.52 o -4 16 1 20.34 15.23 22.23 o -3 16 1 1791.70 1831.24 45.85 o -2 16 1 3975.39 4002.77 82.04 o -1 16 1 9470.18 9982.95 242.26 o 0 16 1 2317.51 2366.25 64.25 o 1 16 1 3112.04 3080.42 108.73 o 2 16 1 9137.84 9689.49 257.01 o 3 16 1 2173.68 2195.50 77.73 o 4 16 1 401.07 366.46 42.08 o -4 17 1 2425.50 2534.24 105.48 o -3 17 1 4022.08 4048.93 106.39 o -2 17 1 1.92 1.77 20.22 o -1 17 1 2558.85 2541.65 57.27 o 0 17 1 11153.81 11417.42 224.20 o 1 17 1 4653.77 4603.62 94.65 o 2 17 1 120.24 93.23 12.28 o 3 17 1 3675.39 3789.99 112.94 o -3 18 1 811.17 740.98 30.77 o -2 18 1 649.83 598.43 20.91 o -1 18 1 471.03 464.49 21.57 o 0 18 1 1257.23 1201.15 53.02 o 1 18 1 2.04 3.02 7.77 o 2 18 1 3622.80 3696.95 179.72 o 3 18 1 31.64 2.64 14.84 o -3 19 1 424.12 419.93 26.33 o -2 19 1 384.11 378.84 17.27 o -1 19 1 493.70 476.29 15.49 o 0 19 1 65.77 52.61 23.36 o 1 19 1 485.13 461.48 19.83 o 2 19 1 0.10 -9.70 11.63 o 3 19 1 475.92 455.39 38.19 o -3 20 1 1099.83 1102.73 46.90 o -2 20 1 1562.65 1620.14 45.01 o -1 20 1 11.20 11.40 7.95 o 0 20 1 776.02 790.19 48.52 o 1 20 1 1858.62 1894.00 52.03 o 2 20 1 3028.46 3072.55 86.36 o 3 20 1 1461.19 1407.35 56.10 o -3 21 1 1662.19 1664.49 156.36 o -2 21 1 1193.31 1154.71 38.98 o -1 21 1 2842.09 2894.45 76.56 o 0 21 1 5138.46 5226.88 134.24 o 1 21 1 1420.55 1460.27 57.96 o 2 21 1 22.77 20.85 23.81 o 3 21 1 1038.02 992.18 58.86 o -3 22 1 105.52 78.61 23.77 o -2 22 1 4012.08 4350.62 127.67 o -1 22 1 1731.52 1776.82 51.48 o 0 22 1 581.14 590.23 31.00 o 1 22 1 2099.29 2078.10 64.29 o 2 22 1 7.24 7.94 14.28 o 3 22 1 1358.31 1357.81 67.58 o -2 23 1 345.36 390.41 27.59 o -1 23 1 50.00 30.61 13.06 o 0 23 1 16.73 22.19 14.38 o 1 23 1 683.75 741.90 33.25 o 2 23 1 20.05 28.53 27.41 o -2 24 1 25.51 17.27 24.26 o -1 24 1 1139.98 1145.76 40.28 o 0 24 1 1102.97 1124.17 45.32 o 1 24 1 16.00 21.22 14.79 o 2 24 1 53.46 51.11 20.26 o -2 25 1 15.82 0.74 21.11 o -1 25 1 1.48 44.27 62.45 o 0 25 1 1011.39 1129.54 56.61 o 1 25 1 1023.40 1000.40 42.23 o 2 25 1 19.98 37.74 24.16 o -1 26 1 2448.24 2542.49 105.14 o 0 26 1 12.98 11.68 19.77 o 1 26 1 13.83 21.52 24.71 o -1 27 1 29.15 45.87 74.58 o 0 27 1 1101.53 1054.06 55.71 o 1 27 1 488.96 519.06 31.40 o -5 0 2 82.18 121.31 35.94 o -4 0 2 3583.97 3718.42 139.28 o -3 0 2 7520.48 7275.99 141.98 o -2 0 2 3675.41 3704.94 71.89 o 0 0 2 9349.66 10120.07 145.57 o 1 0 2 14509.91 15048.01 319.00 o 2 0 2 1849.32 1763.96 39.54 o 3 0 2 4568.99 4540.64 165.34 o 4 0 2 14875.97 15444.29 548.15 o -5 1 2 598.93 621.57 36.84 o -4 1 2 928.01 946.54 31.50 o -3 1 2 3650.85 3595.00 51.76 o -2 1 2 1829.98 1673.08 28.76 o -1 1 2 17021.36 16230.41 362.59 o 0 1 2 593.92 665.45 7.62 o 1 1 2 4895.17 5194.72 95.29 o 2 1 2 17398.80 17451.30 258.44 o 3 1 2 4254.31 4181.95 182.87 o 4 1 2 57.28 99.48 31.00 o -5 2 2 186.23 171.56 27.87 o -4 2 2 1220.46 1309.77 39.15 o -3 2 2 20.05 22.91 3.66 o -2 2 2 400.66 362.46 7.92 o -1 2 2 2.02 6.74 1.91 o 0 2 2 410.94 456.00 6.65 o 1 2 2 13923.91 14340.62 211.24 o 2 2 2 3198.07 3169.54 118.62 o 3 2 2 0.41 2.88 7.64 o 4 2 2 16.40 22.53 22.02 o -5 3 2 693.74 736.12 43.49 o -4 3 2 278.37 332.52 58.41 o -3 3 2 23.61 26.52 4.49 o -2 3 2 4740.83 4530.83 68.16 o -1 3 2 916.55 935.47 21.12 o 0 3 2 1.30 10.11 1.50 o 1 3 2 6404.03 6440.59 92.56 o 2 3 2 5610.35 5672.01 271.38 o 3 3 2 777.93 714.53 18.39 o 4 3 2 31.59 39.54 15.25 o -5 4 2 261.91 342.37 66.95 o -4 4 2 4803.26 5134.38 154.56 o -3 4 2 2235.86 2172.00 66.95 o -2 4 2 32.65 36.82 10.33 o -1 4 2 3831.45 3796.93 56.61 o 0 4 2 49124.03 48118.93 1386.10 o 1 4 2 8617.41 8755.35 117.28 o 2 4 2 566.04 587.31 13.94 o 3 4 2 13869.47 13861.96 270.34 o 4 4 2 1987.39 1970.24 63.72 o -5 5 2 3148.32 3629.14 150.52 o -4 5 2 18.39 58.15 13.16 o -3 5 2 343.31 341.52 11.14 o -2 5 2 17692.10 17256.03 509.51 o -1 5 2 11558.26 10901.31 404.82 o 0 5 2 2869.38 2870.85 42.68 o 1 5 2 12141.52 12585.07 163.28 o 2 5 2 15759.89 15381.06 263.92 o 3 5 2 5630.30 5726.14 128.50 o 4 5 2 23.35 15.56 14.92 o -5 6 2 123.52 179.20 78.63 o -4 6 2 1913.21 1912.49 58.34 o -3 6 2 11997.68 12071.27 594.87 o -2 6 2 625.25 582.74 20.22 o -1 6 2 2833.15 2765.32 40.61 o 0 6 2 15231.97 15407.16 195.40 o 1 6 2 341.81 318.66 5.98 o 2 6 2 5261.51 5203.86 87.77 o 3 6 2 2524.14 2395.46 58.45 o 4 6 2 701.30 660.86 32.05 o -5 7 2 268.36 299.41 29.78 o -4 7 2 52.23 76.48 16.76 o -3 7 2 139.06 129.58 8.54 o -2 7 2 2474.75 2265.95 92.11 o -1 7 2 231.59 228.48 4.97 o 0 7 2 6129.58 6121.45 82.67 o 1 7 2 17.46 8.92 4.04 o 2 7 2 616.06 614.03 16.17 o 3 7 2 281.50 228.76 12.52 o 4 7 2 8.33 20.86 15.09 o -4 8 2 814.24 748.96 30.42 o -3 8 2 2152.53 2129.24 43.55 o -2 8 2 131.64 128.27 6.26 o -1 8 2 9217.17 8959.85 125.71 o 0 8 2 3238.65 3307.57 84.92 o 1 8 2 3735.05 3787.56 52.14 o 2 8 2 101.28 103.54 5.61 o 3 8 2 1347.17 1304.23 37.07 o 4 8 2 4737.91 4920.54 202.64 o -4 9 2 1741.80 1682.07 55.71 o -3 9 2 2150.16 2026.48 41.20 o -2 9 2 11859.72 11919.96 256.10 o -1 9 2 20942.75 20355.20 299.90 o 0 9 2 506.83 608.24 9.47 o 1 9 2 854.72 749.44 15.09 o 2 9 2 10963.62 11012.53 206.23 o 3 9 2 3786.02 3886.63 98.97 o 4 9 2 1.75 63.26 23.93 o -4 10 2 6208.70 6331.52 167.99 o -3 10 2 4721.36 4591.18 90.67 o -2 10 2 4614.26 4483.39 81.32 o -1 10 2 1397.71 1349.40 24.27 o 0 10 2 11085.40 10526.33 139.79 o 1 10 2 22847.27 23273.84 406.62 o 2 10 2 145.59 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