#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/32/2203222.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_2203222_Fobs loop_ _publ_author_name 'Britton, Doyle' _publ_section_title ; 2,5,6-Trichloro-4-iodoisophthalonitrile ; _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o184 _journal_page_last o186 _journal_volume 60 _journal_year 2004 _space_group_IT_number 96 _symmetry_space_group_name_Hall 'P 4nw 2abw' _symmetry_space_group_name_H-M 'P 43 21 2' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 6.3657 _cell_length_b 6.3657 _cell_length_c 52.1250 _exptl_crystal_F_000 1328.00 _reflns_d_resolution_high 0.8395 _[local]_cod_data_source_file om6205Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' tet in P4(3)2(1)2' _shelx_refln_list_code 4 _shelx_f_calc_maximum 310.89 _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' '-y+1/2, x+1/2, z+3/4' 'y+1/2, -x+1/2, z+1/4' '-x+1/2, y+1/2, -z+3/4' 'x+1/2, -y+1/2, -z+1/4' 'y, x, -z' '-y, -x, -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 1 0 17303.23 17249.67 466.16 o 0 2 0 37183.95 38094.67 713.18 o 1 2 0 9827.54 10329.89 229.29 o 2 2 0 14428.73 13942.45 411.06 o 1 3 0 406.61 553.89 49.02 o 2 3 0 1814.13 2077.34 93.72 o 3 3 0 3959.82 3865.78 149.28 o 0 4 0 12243.21 11783.88 426.19 o 1 4 0 1.69 286.17 54.60 o 2 4 0 2253.65 2171.92 81.95 o 3 4 0 858.71 898.68 89.28 o 4 4 0 357.80 277.43 139.64 o 1 5 0 115.10 38.51 63.23 o 2 5 0 600.90 833.86 95.08 o 3 5 0 0.41 85.90 82.06 o 4 5 0 311.20 280.55 106.21 o 5 5 0 100.90 182.27 152.66 o 0 6 0 4.65 -14.38 127.59 o 1 6 0 363.67 202.33 92.00 o 2 6 0 1522.99 1663.63 139.17 o 3 6 0 696.94 620.18 141.21 o 4 6 0 8.86 36.25 131.07 o 1 7 0 566.58 501.01 138.14 o 2 7 0 431.17 345.49 159.39 o 0 1 1 6964.96 6649.92 145.22 o 1 1 1 5869.38 6274.21 215.12 o -1 2 1 12979.58 13652.86 189.18 o 0 2 1 4444.81 4853.30 125.03 o 1 2 1 12874.35 13396.53 215.78 o 2 2 1 1039.94 1055.42 42.49 o -2 3 1 10930.37 11090.59 182.87 o -1 3 1 16038.11 16759.31 309.67 o 0 3 1 13248.17 14112.25 291.09 o 1 3 1 15612.50 16119.65 271.78 o 2 3 1 10734.49 10788.29 160.20 o 3 3 1 1084.96 1266.34 66.23 o -3 4 1 730.63 1077.90 103.07 o -2 4 1 485.31 552.11 64.87 o -1 4 1 5158.19 4805.02 121.51 o 0 4 1 270.99 563.24 57.13 o 1 4 1 4935.24 4930.09 118.19 o 2 4 1 426.06 428.11 64.09 o 3 4 1 825.05 1090.70 92.65 o 4 4 1 2368.33 2536.75 136.72 o -4 5 1 240.69 216.22 102.15 o -3 5 1 1803.60 1893.57 109.23 o -2 5 1 1213.99 1239.19 97.98 o -1 5 1 34.07 42.01 65.17 o 0 5 1 6235.19 6361.10 154.61 o 1 5 1 41.75 50.70 62.80 o 2 5 1 1202.49 1231.37 94.50 o 3 5 1 1834.66 1723.54 117.48 o 4 5 1 247.51 275.37 102.30 o 5 5 1 148.24 188.47 113.15 o -4 6 1 82.49 156.61 132.88 o -3 6 1 176.01 53.76 118.57 o -2 6 1 898.23 1151.17 139.06 o -1 6 1 493.32 394.94 105.34 o 0 6 1 21.83 98.53 92.75 o 1 6 1 546.34 624.18 110.34 o 2 6 1 932.85 1057.56 138.19 o 3 6 1 169.41 198.08 122.40 o 4 6 1 95.60 57.63 125.97 o -2 7 1 346.33 294.78 150.51 o -1 7 1 125.54 101.85 121.89 o 0 7 1 71.84 -28.48 108.79 o 1 7 1 135.07 168.43 133.11 o 2 7 1 376.98 462.36 168.49 o 0 1 2 138.08 339.34 30.03 o 1 1 2 1364.31 1766.87 65.39 o -1 2 2 15939.46 16713.82 211.63 o 0 2 2 16030.03 16854.53 261.37 o 1 2 2 15894.88 15796.40 385.03 o 2 2 2 6519.55 6719.08 144.18 o -2 3 2 2677.02 3099.16 85.34 o -1 3 2 2651.86 2824.59 89.38 o 0 3 2 10611.99 10264.56 179.34 o 1 3 2 2800.73 2837.65 78.71 o 2 3 2 2539.59 2958.57 76.79 o 3 3 2 1390.09 1402.66 68.12 o -3 4 2 1980.62 2303.07 105.73 o -2 4 2 4060.33 4095.78 112.47 o -1 4 2 6030.33 5922.92 111.99 o 0 4 2 7009.24 7193.70 153.65 o 1 4 2 6056.75 6202.94 136.82 o 2 4 2 3994.55 3910.24 103.63 o 3 4 2 1950.68 2133.38 98.09 o 4 4 2 2437.55 2260.93 130.22 o -4 5 2 30.65 73.69 93.93 o -3 5 2 1128.84 1251.48 112.96 o -2 5 2 718.68 969.15 86.60 o -1 5 2 960.57 1026.57 95.29 o 0 5 2 1433.77 1418.30 87.25 o 1 5 2 938.61 1013.21 91.70 o 2 5 2 834.44 937.72 100.96 o 3 5 2 1102.19 1178.82 122.74 o 4 5 2 20.19 66.01 96.92 o 5 5 2 938.78 885.00 147.59 o -4 6 2 1053.08 1103.49 176.06 o -3 6 2 457.18 288.95 127.43 o -2 6 2 1320.13 1541.01 140.11 o -1 6 2 2729.72 2693.97 146.28 o 0 6 2 2410.21 2167.21 133.30 o 1 6 2 2732.65 2557.59 133.71 o 2 6 2 1334.47 1427.55 132.00 o 3 6 2 452.15 345.26 128.40 o 4 6 2 1083.17 1226.17 158.81 o -2 7 2 538.55 678.08 160.54 o -1 7 2 113.71 50.74 120.45 o 0 7 2 1098.69 990.69 152.71 o 1 7 2 113.39 262.77 135.64 o 2 7 2 478.63 187.83 173.89 o 0 1 3 14037.93 14656.56 345.29 o 1 1 3 6947.28 6610.51 161.31 o -1 2 3 9104.82 8907.23 200.18 o 0 2 3 510.86 694.71 34.05 o 1 2 3 9813.58 9502.73 199.14 o 2 2 3 5924.77 5659.90 140.73 o -2 3 3 17523.45 17316.99 309.92 o -1 3 3 2973.54 3062.79 70.46 o 0 3 3 2795.18 3214.00 67.87 o 1 3 3 3060.09 3147.65 74.24 o 2 3 3 17559.58 17132.76 330.13 o 3 3 3 454.91 493.51 62.79 o -3 4 3 6850.57 6662.95 166.83 o -2 4 3 1328.76 1372.63 68.44 o -1 4 3 12051.98 11410.10 239.35 o 0 4 3 1218.69 1278.46 55.41 o 1 4 3 12467.16 12050.13 170.26 o 2 4 3 1319.01 1399.28 71.81 o 3 4 3 6774.47 6636.26 167.32 o 4 4 3 1082.03 1378.12 111.32 o -4 5 3 309.47 217.84 103.25 o -3 5 3 164.46 272.21 86.25 o -2 5 3 1178.87 1228.91 89.14 o -1 5 3 621.17 735.12 92.84 o 0 5 3 399.66 517.55 82.48 o 1 5 3 659.74 829.63 89.29 o 2 5 3 1261.12 1424.09 97.97 o 3 5 3 138.45 185.09 90.10 o 4 5 3 271.47 227.07 104.27 o 5 5 3 381.79 446.97 129.98 o -4 6 3 573.52 614.32 159.45 o -3 6 3 66.78 121.38 121.39 o -2 6 3 707.40 625.19 123.20 o -1 6 3 690.73 661.70 116.99 o 0 6 3 30.41 23.37 90.53 o 1 6 3 718.00 728.95 123.94 o 2 6 3 723.34 598.64 120.02 o 3 6 3 73.56 156.12 122.06 o 4 6 3 637.36 719.29 140.77 o -2 7 3 16.15 88.68 149.18 o -1 7 3 826.89 694.85 147.06 o 0 7 3 94.94 78.53 111.28 o 1 7 3 834.25 694.36 156.39 o 2 7 3 12.39 43.04 161.78 o 0 1 4 3352.84 3621.41 75.64 o 1 1 4 24742.60 25291.34 477.41 o -1 2 4 10192.34 10127.63 210.06 o 0 2 4 82519.69 85854.32 936.07 o 1 2 4 10177.39 9900.21 206.41 o 2 2 4 21991.90 23356.17 357.80 o -2 3 4 1385.11 1614.17 62.03 o -1 3 4 4585.47 4720.34 97.34 o 0 3 4 4165.91 4686.46 78.56 o 1 3 4 4724.83 4777.89 106.44 o 2 3 4 1420.77 1509.61 60.44 o 3 3 4 1215.38 1283.37 63.69 o -3 4 4 730.48 993.45 96.04 o -2 4 4 83.63 258.73 55.65 o -1 4 4 2186.38 2542.65 108.27 o 0 4 4 913.81 899.50 54.63 o 1 4 4 2294.23 2517.86 110.37 o 2 4 4 76.30 313.65 59.66 o 3 4 4 685.93 1077.39 94.48 o 4 4 4 187.27 306.27 92.20 o -4 5 4 30.00 41.27 104.75 o -3 5 4 948.97 1175.72 120.55 o -2 5 4 377.79 558.05 85.68 o -1 5 4 1024.31 1250.80 92.64 o 0 5 4 414.57 601.27 82.60 o 1 5 4 1076.65 1190.29 84.69 o 2 5 4 358.16 614.80 95.70 o 3 5 4 910.45 1077.31 129.34 o 4 5 4 29.75 31.39 92.35 o 5 5 4 851.63 725.52 139.20 o -4 6 4 669.72 764.74 171.09 o -3 6 4 964.17 947.05 147.58 o -2 6 4 111.25 205.10 106.67 o -1 6 4 180.39 193.70 97.02 o 0 6 4 169.10 128.90 88.66 o 1 6 4 178.86 205.72 100.15 o 2 6 4 131.85 112.13 108.02 o 3 6 4 954.56 872.79 155.47 o 4 6 4 679.17 559.53 130.82 o -2 7 4 16.40 0.27 142.11 o -1 7 4 289.38 263.00 128.25 o 0 7 4 213.76 173.51 119.65 o 1 7 4 284.21 292.25 141.17 o 2 7 4 16.09 -115.57 154.00 o 0 1 5 439.71 617.33 28.67 o 1 1 5 8425.44 8405.58 228.94 o -1 2 5 2836.22 2743.26 74.25 o 0 2 5 4937.96 4914.05 105.35 o 1 2 5 2973.46 2742.35 76.30 o 2 2 5 95.28 325.58 39.36 o -2 3 5 1877.09 2477.50 81.12 o -1 3 5 4440.54 4298.33 108.83 o 0 3 5 20514.15 20302.12 355.09 o 1 3 5 4344.47 4311.56 106.56 o 2 3 5 1955.49 2353.29 117.66 o 3 3 5 16875.91 16222.67 347.59 o -3 4 5 699.13 875.16 96.22 o -2 4 5 6099.63 6039.68 118.62 o -1 4 5 5306.70 5608.35 130.87 o 0 4 5 419.42 604.63 56.21 o 1 4 5 5713.24 5548.43 140.54 o 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236.27 o -1 3 6 1183.37 1373.35 52.89 o 0 3 6 4318.21 4573.01 80.36 o 1 3 6 1182.28 1250.10 61.48 o 2 3 6 10183.43 10017.29 130.72 o 3 3 6 5627.21 5586.14 139.67 o -3 4 6 3222.19 3328.05 118.18 o -2 4 6 3033.88 2870.25 86.12 o -1 4 6 2077.76 2383.50 92.00 o 0 4 6 1571.83 1491.14 62.98 o 1 4 6 2018.71 2355.55 83.42 o 2 4 6 3097.36 2908.02 102.07 o 3 4 6 3194.29 3266.64 125.54 o 4 4 6 1565.29 1482.47 108.62 o -4 5 6 967.30 1157.01 139.79 o -3 5 6 3349.33 3194.41 134.90 o -2 5 6 3637.41 3405.66 126.00 o -1 5 6 1139.43 1183.08 91.46 o 0 5 6 4123.81 4220.42 132.30 o 1 5 6 1177.12 1203.74 84.13 o 2 5 6 3538.44 3649.08 135.56 o 3 5 6 3286.95 3165.00 150.80 o 4 5 6 954.33 936.66 134.30 o 5 5 6 6.11 -99.98 99.98 o -4 6 6 338.78 343.81 151.71 o -3 6 6 516.09 451.44 125.27 o -2 6 6 530.80 563.37 139.37 o -1 6 6 669.92 550.25 113.53 o 0 6 6 293.47 541.55 109.20 o 1 6 6 714.21 771.48 115.80 o 2 6 6 550.99 600.54 130.24 o 3 6 6 522.75 563.12 126.08 o 4 6 6 376.64 579.59 138.15 o -2 7 6 168.97 59.61 136.97 o -1 7 6 174.43 131.59 117.95 o 0 7 6 112.09 184.93 124.23 o 1 7 6 193.70 177.84 135.19 o 2 7 6 172.11 134.03 146.78 o 0 1 7 82.49 337.26 32.37 o 1 1 7 9315.90 9747.47 248.92 o -1 2 7 42295.44 42218.63 823.62 o 0 2 7 1537.89 1755.51 57.01 o 1 2 7 41875.57 41699.70 792.99 o 2 2 7 300.73 393.63 39.95 o -2 3 7 2978.94 3222.37 96.82 o -1 3 7 4733.43 5041.32 113.65 o 0 3 7 8511.83 8270.94 189.10 o 1 3 7 4485.81 4874.85 114.98 o 2 3 7 2724.58 2916.15 89.86 o 3 3 7 1286.86 1531.28 72.24 o -3 4 7 4024.56 3976.80 127.11 o -2 4 7 1917.86 2016.16 75.96 o -1 4 7 7611.90 7400.15 139.56 o 0 4 7 3134.89 2814.40 83.46 o 1 4 7 7507.05 7334.79 133.60 o 2 4 7 2010.75 2085.09 95.28 o 3 4 7 4364.16 4202.69 224.13 o 4 4 7 0.09 177.86 85.29 o -4 5 7 600.55 637.93 114.94 o -3 5 7 125.18 393.25 90.76 o -2 5 7 1046.22 1059.46 99.95 o -1 5 7 2039.55 2250.03 104.93 o 0 5 7 1022.80 1256.10 92.91 o 1 5 7 2002.89 2043.45 94.10 o 2 5 7 1007.72 1151.45 98.47 o 3 5 7 102.34 429.12 99.84 o 4 5 7 639.57 728.23 130.63 o 5 5 7 202.02 64.96 107.97 o -4 6 7 502.87 350.75 138.50 o -3 6 7 554.63 447.61 120.05 o -2 6 7 9.58 156.66 104.70 o -1 6 7 1378.73 1243.88 128.61 o 0 6 7 830.86 668.43 111.62 o 1 6 7 1330.79 1392.60 116.58 o 2 6 7 18.34 144.53 107.05 o 3 6 7 596.32 645.08 130.58 o 4 6 7 503.05 569.08 137.43 o -2 7 7 108.18 122.95 152.53 o -1 7 7 507.31 396.28 124.67 o 0 7 7 156.61 45.01 119.16 o 1 7 7 498.61 211.94 150.91 o 2 7 7 99.57 9.50 148.12 o 0 0 8 2100.82 2118.88 164.11 o 0 1 8 49526.64 49289.79 752.69 o 1 1 8 96650.24 99070.34 1851.04 o -1 2 8 12633.68 12858.04 221.68 o 0 2 8 3888.27 3931.09 94.02 o 1 2 8 12353.77 11927.47 216.97 o 2 2 8 2751.91 2851.18 60.41 o -2 3 8 12019.69 11902.79 224.47 o -1 3 8 10350.34 10736.28 208.97 o 0 3 8 18.13 332.52 41.18 o 1 3 8 10279.53 10411.61 246.47 o 2 3 8 11852.26 11077.81 175.51 o 3 3 8 2252.78 2076.60 84.99 o -3 4 8 1776.92 2003.11 97.05 o -2 4 8 313.18 505.21 65.09 o -1 4 8 462.24 969.06 60.56 o 0 4 8 626.63 879.23 61.31 o 1 4 8 473.34 970.32 69.53 o 2 4 8 293.85 486.54 78.33 o 3 4 8 1730.11 1726.03 99.10 o 4 4 8 631.86 699.66 105.12 o -4 5 8 278.56 357.07 100.39 o -3 5 8 1059.05 1307.08 126.34 o -2 5 8 596.25 551.26 89.91 o -1 5 8 2870.35 3013.59 138.82 o 0 5 8 998.66 1117.23 100.22 o 1 5 8 2888.21 2972.07 109.49 o 2 5 8 619.30 704.23 105.92 o 3 5 8 1057.69 1420.44 112.74 o 4 5 8 284.83 329.51 106.64 o 5 5 8 139.95 90.68 115.46 o -4 6 8 240.99 169.93 144.04 o -3 6 8 9.53 60.47 114.63 o -2 6 8 594.42 402.17 122.81 o -1 6 8 210.50 306.76 100.38 o 0 6 8 645.81 669.39 112.65 o 1 6 8 199.54 244.38 92.83 o 2 6 8 543.61 309.97 116.24 o 3 6 8 16.80 32.04 106.86 o 4 6 8 231.45 293.76 125.28 o -2 7 8 254.43 65.47 141.98 o -1 7 8 279.70 360.44 126.56 o 0 7 8 91.97 39.93 117.29 o 1 7 8 257.05 308.34 139.46 o 2 7 8 244.65 179.86 167.80 o 0 1 9 93.44 241.10 34.77 o 1 1 9 83530.69 88318.20 2133.16 o -1 2 9 4250.35 4484.26 143.10 o 0 2 9 6989.98 6901.91 136.54 o 1 2 9 4150.36 4081.67 76.93 o 2 2 9 29912.16 29609.44 331.15 o -2 3 9 1741.55 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