#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/79/2207958.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_2207958_Fobs loop_ _publ_author_name 'Margraf, Dominik' 'Bats, Jan W.' _publ_section_title ; 1,3,5-Triiodobenzene ; _journal_coeditor_code AT6069 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o502 _journal_page_last o504 _journal_volume 62 _journal_year 2006 _space_group_IT_number 19 _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 4.3287 _cell_length_b 14.2241 _cell_length_c 14.5153 _exptl_crystal_F_000 792.00 _reflns_d_resolution_high 0.6622 _[local]_cod_data_source_file at6069Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' dm in P2(1)2(1)2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 422.44 _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, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -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 2 0 0 4067.96 4763.57 175.84 o 4 0 0 290.30 291.45 28.34 o 6 0 0 2697.00 2658.03 156.01 o 1 1 0 1231.12 1368.91 55.66 o 2 1 0 688.33 798.18 19.05 o 3 1 0 469.20 571.01 15.96 o 4 1 0 2638.54 2752.23 64.34 o 5 1 0 9814.84 9920.06 488.42 o 6 1 0 197.66 190.61 95.68 o 0 2 0 753.97 742.44 50.46 o 1 2 0 45916.59 50801.11 1121.15 o 2 2 0 9676.92 10318.72 212.67 o 3 2 0 686.85 772.36 19.82 o 4 2 0 14681.11 15059.05 331.74 o 5 2 0 857.20 873.21 53.08 o 6 2 0 1135.04 1023.66 120.49 o 1 3 0 83366.50 88226.72 1925.50 o 2 3 0 140.03 199.56 12.80 o 3 3 0 121.68 150.50 14.68 o 4 3 0 5815.47 5811.40 119.85 o 5 3 0 1529.86 1602.80 95.49 o 6 3 0 1022.55 840.93 111.88 o 0 4 0 1499.70 1481.76 58.95 o 1 4 0 22364.60 22200.69 643.85 o 2 4 0 10121.45 10374.41 197.53 o 3 4 0 4405.04 4734.42 102.11 o 4 4 0 2855.80 2937.68 66.54 o 5 4 0 353.52 356.39 49.40 o 6 4 0 881.07 733.71 107.97 o 1 5 0 1268.07 1372.50 30.43 o 2 5 0 17054.34 17750.99 351.24 o 3 5 0 43469.95 44220.52 972.37 o 4 5 0 133.22 154.72 15.37 o 5 5 0 1685.44 1584.93 57.51 o 6 5 0 492.56 424.00 91.07 o 0 6 0 4882.07 4519.33 148.23 o 1 6 0 1196.89 1224.55 39.43 o 2 6 0 15553.62 15254.77 299.73 o 3 6 0 8304.44 8482.49 189.98 o 4 6 0 547.12 557.21 22.54 o 5 6 0 0.65 17.22 31.98 o 6 6 0 4.36 -59.40 59.40 o 1 7 0 4828.18 4594.12 101.90 o 2 7 0 32828.91 31326.38 711.69 o 3 7 0 553.09 602.18 19.86 o 4 7 0 788.12 834.23 27.89 o 5 7 0 10.25 -7.54 22.54 o 0 8 0 1061.52 994.70 43.21 o 1 8 0 22.74 139.00 32.39 o 2 8 0 22722.83 21750.43 533.90 o 3 8 0 7679.51 7430.82 187.65 o 4 8 0 4199.35 4025.74 116.02 o 5 8 0 39.61 50.01 26.79 o 1 9 0 283.99 324.60 18.45 o 2 9 0 10923.99 10618.86 263.92 o 3 9 0 11995.51 11587.51 289.75 o 4 9 0 19.52 132.09 42.66 o 5 9 0 56.27 46.67 34.52 o 0 10 0 19946.16 18366.03 593.31 o 1 10 0 14611.62 14048.77 322.21 o 2 10 0 16.46 68.65 22.03 o 3 10 0 3097.60 2980.27 81.54 o 4 10 0 3013.01 2960.71 91.08 o 5 10 0 152.29 141.25 39.24 o 1 11 0 14065.45 13659.64 313.80 o 2 11 0 388.56 412.28 42.15 o 3 11 0 868.23 875.25 34.75 o 4 11 0 3786.72 3533.14 98.44 o 5 11 0 526.53 513.69 52.63 o 0 12 0 6463.46 6012.81 200.18 o 1 12 0 17096.33 16813.89 419.43 o 2 12 0 323.55 335.11 22.16 o 3 12 0 11.42 65.47 24.19 o 4 12 0 875.79 895.95 47.97 o 5 12 0 1182.03 1146.36 74.41 o 1 13 0 1054.61 1040.46 39.79 o 2 13 0 460.27 480.17 29.18 o 3 13 0 724.66 690.72 33.88 o 4 13 0 637.00 652.28 45.84 o 5 13 0 6168.86 6168.40 246.74 o 0 14 0 48770.14 49337.32 1803.43 o 1 14 0 102.36 83.15 29.52 o 2 14 0 93.85 187.56 44.81 o 3 14 0 940.70 911.11 42.49 o 4 14 0 11.42 47.31 36.04 o 1 15 0 2838.65 2772.81 84.77 o 2 15 0 2515.65 2604.33 83.00 o 3 15 0 426.07 458.57 47.08 o 4 15 0 1191.13 1235.91 80.34 o 0 16 0 201.70 212.68 44.24 o 1 16 0 2484.63 2503.33 79.74 o 2 16 0 1200.88 1169.28 50.84 o 3 16 0 513.74 513.08 69.07 o 4 16 0 4734.89 4977.37 246.18 o 1 17 0 7135.53 7275.58 221.57 o 2 17 0 470.87 451.87 38.57 o 3 17 0 786.40 879.12 84.79 o 0 18 0 773.84 882.25 126.80 o 1 18 0 594.71 589.76 59.75 o 2 18 0 3781.68 4057.57 224.32 o 3 18 0 316.04 367.37 65.60 o 1 19 0 50.12 102.94 48.30 o 2 19 0 1044.27 1039.38 96.90 o 0 20 0 481.89 500.46 119.15 o 1 20 0 373.11 453.39 126.04 o 2 20 0 181.43 143.80 84.07 o 1 0 1 18423.59 20007.47 669.85 o 2 0 1 44298.31 48418.59 990.65 o 3 0 1 2512.90 2703.99 58.37 o 4 0 1 736.99 795.60 28.38 o 5 0 1 197.77 206.35 33.00 o 6 0 1 3.93 -1.79 62.48 o -6 1 1 1236.24 1173.50 96.30 o -5 1 1 39.50 69.76 35.64 o -4 1 1 5060.90 5134.09 132.52 o -3 1 1 17150.05 17900.29 368.01 o -2 1 1 24075.56 25902.19 503.54 o -1 1 1 1186.03 1299.30 39.16 o 0 1 1 2765.03 2800.81 154.77 o 1 1 1 1192.36 1200.26 33.66 o 2 1 1 24081.36 25193.53 494.27 o 3 1 1 17211.12 17864.23 367.36 o 4 1 1 5104.42 5236.25 133.58 o 5 1 1 45.66 47.99 36.33 o -6 2 1 547.22 565.24 73.66 o -5 2 1 540.40 525.32 44.62 o -4 2 1 2756.55 2786.26 57.59 o -3 2 1 24570.43 25813.87 530.02 o -2 2 1 22640.82 23960.46 452.61 o -1 2 1 9111.54 10088.12 243.29 o 0 2 1 846.25 901.70 36.20 o 1 2 1 9282.41 9997.24 199.42 o 2 2 1 22619.51 23620.16 463.47 o 3 2 1 24826.71 25717.97 504.81 o 4 2 1 2726.05 2798.14 74.58 o 5 2 1 550.23 585.55 33.49 o 6 2 1 547.41 506.97 93.67 o -6 3 1 1261.77 1225.66 97.13 o -5 3 1 3177.79 3235.53 244.37 o -4 3 1 2969.64 3052.39 69.26 o -3 3 1 2630.63 2777.43 55.98 o -2 3 1 9424.83 9906.45 207.74 o -1 3 1 16783.75 17937.72 391.91 o 0 3 1 10505.52 10041.66 363.97 o 1 3 1 16835.08 17705.11 391.86 o 2 3 1 9361.46 9763.25 179.21 o 3 3 1 2622.47 2756.92 58.44 o 4 3 1 2972.00 3105.24 69.96 o 5 3 1 3193.81 3174.82 106.78 o 6 3 1 1231.85 1122.77 128.45 o -6 4 1 1104.24 1115.50 93.61 o -5 4 1 836.41 777.16 58.16 o -4 4 1 4213.92 4241.12 99.04 o -3 4 1 3612.99 3758.93 81.74 o -2 4 1 2812.05 2909.83 62.67 o -1 4 1 50998.85 52176.27 1302.18 o 0 4 1 42265.89 41482.43 1174.18 o 1 4 1 51040.99 50127.21 1041.55 o 2 4 1 2793.76 2918.15 55.16 o 3 4 1 3669.77 3721.23 73.63 o 4 4 1 4208.83 4263.71 98.95 o 5 4 1 881.72 847.01 42.54 o 6 4 1 1184.36 1008.09 118.70 o -6 5 1 343.33 356.08 66.12 o -5 5 1 1726.24 1665.90 79.22 o -4 5 1 6942.53 6918.06 148.73 o -3 5 1 3830.07 4033.03 86.90 o -2 5 1 14129.79 14919.86 308.47 o -1 5 1 25272.89 25016.39 616.06 o 0 5 1 8132.75 7601.84 182.71 o 1 5 1 24904.38 24664.72 535.78 o 2 5 1 14031.57 15005.51 274.50 o 3 5 1 3843.67 3994.10 87.34 o 4 5 1 7012.75 6983.94 167.67 o 5 5 1 1758.46 1773.42 62.38 o 6 5 1 350.33 239.09 82.78 o -6 6 1 843.52 896.78 217.31 o -5 6 1 6952.00 6752.30 185.32 o -4 6 1 5512.64 5369.16 116.90 o -3 6 1 2403.21 2492.05 55.86 o -2 6 1 412.18 588.82 83.66 o -1 6 1 1155.80 1103.33 28.26 o 0 6 1 1729.68 1638.31 40.18 o 1 6 1 1109.56 1103.34 26.00 o 2 6 1 417.41 466.07 14.99 o 3 6 1 2333.38 2447.71 63.26 o 4 6 1 5496.16 5522.72 136.08 o 5 6 1 7196.90 6846.36 179.54 o 6 6 1 791.50 737.89 110.40 o -5 7 1 1390.10 1308.35 48.47 o -4 7 1 174.05 223.34 16.26 o -3 7 1 1234.44 1262.02 35.34 o -2 7 1 2013.77 2083.24 51.64 o -1 7 1 30936.04 30254.60 701.04 o 0 7 1 112095.04 110274.45 2773.14 o 1 7 1 30972.11 30107.50 617.09 o 2 7 1 1987.69 2013.33 54.34 o 3 7 1 1243.34 1278.74 37.59 o 4 7 1 166.24 235.56 19.71 o 5 7 1 1372.04 1314.34 59.93 o -5 8 1 2686.82 2528.76 87.53 o -4 8 1 2751.76 2610.08 67.81 o -3 8 1 820.60 822.81 27.15 o -2 8 1 2814.17 2843.21 69.50 o -1 8 1 4677.08 4622.56 109.42 o 0 8 1 265.50 292.52 13.93 o 1 8 1 4684.51 4521.02 99.96 o 2 8 1 2850.08 2705.41 83.89 o 3 8 1 818.11 852.14 33.05 o 4 8 1 2706.36 2673.24 66.81 o 5 8 1 2564.33 2501.72 96.02 o -5 9 1 1799.82 1742.30 84.97 o -4 9 1 9644.42 9457.25 241.72 o -3 9 1 5368.81 5287.91 126.30 o -2 9 1 6676.01 6602.21 168.76 o -1 9 1 8694.91 8418.84 194.64 o 0 9 1 604.24 603.04 18.24 o 1 9 1 8635.64 8308.73 182.09 o 2 9 1 6743.09 6675.12 167.99 o 3 9 1 5319.37 5244.15 135.40 o 4 9 1 9699.22 9605.45 243.22 o 5 9 1 1789.32 1834.35 88.68 o -5 10 1 252.05 240.35 61.26 o -4 10 1 1576.45 1553.57 51.44 o -3 10 1 667.96 693.42 29.68 o -2 10 1 923.58 887.77 30.86 o -1 10 1 23329.75 21935.54 501.01 o 0 10 1 28586.76 26995.15 613.89 o 1 10 1 23077.20 22659.79 516.68 o 2 10 1 915.86 918.40 32.34 o 3 10 1 656.72 715.63 29.94 o 4 10 1 1567.08 1519.07 54.40 o 5 10 1 238.26 254.83 42.76 o -5 11 1 918.97 878.14 63.35 o -4 11 1 512.27 476.09 30.11 o -3 11 1 1526.32 1483.23 47.75 o -2 11 1 7854.29 7439.09 188.16 o -1 11 1 3061.15 2913.01 72.25 o 0 11 1 567.46 545.07 22.58 o 1 11 1 3023.40 3038.66 79.76 o 2 11 1 7797.15 7731.09 194.86 o 3 11 1 1500.24 1538.79 49.37 o 4 11 1 463.41 477.30 36.54 o 5 11 1 931.40 861.92 62.69 o -5 12 1 712.93 633.81 59.53 o -4 12 1 2598.89 2536.15 98.40 o -3 12 1 13961.13 13937.73 352.89 o -2 12 1 7534.49 7421.46 188.20 o -1 12 1 2130.23 2140.51 66.75 o 0 12 1 392.69 419.54 21.02 o 1 12 1 2049.72 2078.56 59.37 o 2 12 1 7563.01 7539.58 191.44 o 3 12 1 13830.36 13610.70 341.35 o 4 12 1 2611.91 2520.84 96.65 o 5 12 1 704.96 707.68 61.04 o -5 13 1 179.65 157.84 44.00 o -4 13 1 1129.79 1101.66 66.54 o -3 13 1 2628.77 2517.95 73.53 o -2 13 1 1694.00 1675.16 56.97 o -1 13 1 744.99 726.76 33.22 o 0 13 1 1158.41 1112.32 36.84 o 1 13 1 708.35 734.07 30.90 o 2 13 1 1711.55 1805.77 59.73 o 3 13 1 2628.06 2521.85 74.65 o 4 13 1 1134.90 1087.22 57.79 o 5 13 1 172.70 66.90 133.74 o -4 14 1 228.81 296.92 45.81 o -3 14 1 941.49 918.94 40.00 o -2 14 1 9004.22 8877.32 224.89 o -1 14 1 7386.63 7118.84 181.42 o 0 14 1 1872.12 1804.99 85.36 o 1 14 1 7467.97 7335.79 200.45 o 2 14 1 9038.81 8994.46 247.02 o 3 14 1 901.84 894.81 40.47 o 4 14 1 223.24 246.17 44.59 o -4 15 1 1943.76 1905.82 97.09 o -3 15 1 4318.55 4051.50 149.54 o -2 15 1 4982.40 4918.08 130.78 o -1 15 1 163.87 192.27 24.01 o 0 15 1 172.86 252.35 27.34 o 1 15 1 162.13 165.11 24.55 o 2 15 1 4999.22 4831.72 137.88 o 3 15 1 4323.64 4252.08 140.04 o 4 15 1 1918.20 1921.66 146.52 o -4 16 1 24.85 65.57 91.86 o -3 16 1 1187.59 1265.31 91.33 o -2 16 1 2270.59 2258.45 70.28 o -1 16 1 614.55 654.90 38.02 o 0 16 1 1337.95 1386.83 60.16 o 1 16 1 607.46 701.77 46.57 o 2 16 1 2281.85 2344.13 87.90 o 3 16 1 1211.27 1220.72 77.72 o 4 16 1 24.16 56.08 55.31 o -3 17 1 459.13 462.27 67.45 o -2 17 1 1534.54 1544.50 73.16 o -1 17 1 4428.96 4378.99 150.12 o 0 17 1 4748.39 4838.40 152.53 o 1 17 1 4338.56 4410.71 142.36 o 2 17 1 1560.68 1722.29 89.03 o 3 17 1 465.33 507.08 69.57 o -3 18 1 930.35 1018.45 90.66 o -2 18 1 319.49 257.26 73.84 o -1 18 1 1587.69 1775.34 93.04 o 0 18 1 802.27 913.20 82.89 o 1 18 1 1586.91 1567.68 86.01 o 2 18 1 304.17 307.35 55.27 o 3 18 1 967.38 979.12 89.94 o -2 19 1 1742.51 1827.86 144.81 o -1 19 1 3167.99 3369.99 147.58 o 0 19 1 2038.55 2172.71 135.27 o 1 19 1 3144.07 3385.42 148.42 o 2 19 1 1752.71 1942.01 108.06 o -1 20 1 478.57 534.21 67.78 o 0 20 1 698.11 800.92 95.07 o 1 20 1 469.91 582.00 93.06 o 2 20 1 356.30 393.71 119.79 o 0 0 2 8261.93 6726.49 330.41 o 1 0 2 168239.59 188554.69 5704.41 o 2 0 2 2725.36 3022.48 65.09 o 3 0 2 1365.97 1460.55 34.24 o 4 0 2 8.22 52.76 17.36 o 5 0 2 3319.92 3414.31 140.91 o 6 0 2 129.76 117.02 69.14 o -6 1 2 1803.96 1552.96 109.52 o -5 1 2 1297.29 1365.96 66.67 o -4 1 2 9246.16 9429.44 256.36 o -3 1 2 2197.08 2313.53 47.80 o -2 1 2 3001.26 3267.38 65.34 o -1 1 2 8953.35 9710.32 196.46 o 0 1 2 191.02 229.33 9.71 o 1 1 2 9075.30 9859.47 263.37 o 2 1 2 2898.27 3226.71 69.56 o 3 1 2 2198.80 2303.56 48.22 o 4 1 2 9068.25 9282.48 232.55 o 5 1 2 1244.97 1324.10 54.27 o -6 2 2 252.69 309.60 64.16 o -5 2 2 4396.04 4558.83 162.37 o -4 2 2 6616.85 6676.50 167.84 o -3 2 2 19115.15 20083.26 384.14 o -2 2 2 17428.24 18612.95 358.44 o -1 2 2 460.82 541.30 15.42 o 0 2 2 1790.77 1786.85 91.29 o 1 2 2 533.71 572.19 16.47 o 2 2 2 17299.01 18523.73 381.01 o 3 2 2 18903.22 19709.85 405.52 o 4 2 2 6590.47 6770.57 187.11 o 5 2 2 4444.23 4312.07 109.85 o -6 3 2 1227.80 1283.13 100.67 o -5 3 2 224.43 264.47 48.26 o -4 3 2 709.20 706.21 25.69 o -3 3 2 6151.75 6545.21 125.97 o -2 3 2 7137.96 7586.72 145.59 o -1 3 2 13974.75 14169.04 340.68 o 0 3 2 139646.73 161644.86 7229.08 o 1 3 2 13894.50 14107.21 293.92 o 2 3 2 7145.91 7426.46 143.31 o 3 3 2 6164.03 6404.16 129.22 o 4 3 2 685.14 708.56 22.84 o 5 3 2 214.75 172.00 23.20 o -6 4 2 105.77 62.25 52.18 o -5 4 2 4969.65 4816.36 233.45 o -4 4 2 130.63 198.48 17.94 o -3 4 2 2129.25 2148.74 45.87 o -2 4 2 19089.80 19900.30 392.53 o -1 4 2 1648.78 1656.94 42.55 o 0 4 2 1.51 193.56 52.67 o 1 4 2 1642.09 1648.35 36.03 o 2 4 2 18980.69 19539.29 359.72 o 3 4 2 2083.59 2198.02 50.02 o 4 4 2 132.13 190.38 26.83 o 5 4 2 4829.68 4716.92 139.79 o -6 5 2 403.64 425.88 72.16 o -5 5 2 668.51 651.75 47.72 o -4 5 2 11829.21 11998.55 319.68 o -3 5 2 6485.13 6656.89 134.48 o -2 5 2 35090.11 35962.42 773.62 o -1 5 2 13820.19 13483.12 353.04 o 0 5 2 8500.43 8080.98 173.43 o 1 5 2 14193.91 14105.44 281.10 o 2 5 2 35326.07 36402.54 694.73 o 3 5 2 6417.31 6631.36 149.53 o 4 5 2 11721.92 11887.96 304.22 o 5 5 2 625.02 584.33 35.46 o -6 6 2 1927.65 1826.91 186.24 o -5 6 2 173.98 141.96 28.69 o -4 6 2 4439.52 4304.62 119.56 o -3 6 2 7045.06 7145.03 144.37 o -2 6 2 3014.35 3120.87 70.25 o -1 6 2 9042.03 8750.43 247.99 o 0 6 2 3922.13 3855.34 87.78 o 1 6 2 9086.45 8896.63 195.13 o 2 6 2 3076.73 3165.68 69.77 o 3 6 2 7175.66 7220.17 174.25 o 4 6 2 4379.89 4269.39 114.92 o 5 6 2 176.42 165.06 27.11 o 6 6 2 1821.40 1856.32 168.61 o -5 7 2 488.70 470.98 33.23 o -4 7 2 165.49 180.52 19.49 o -3 7 2 2098.84 2115.88 50.94 o -2 7 2 5828.97 5949.42 138.53 o -1 7 2 36987.18 35385.00 753.61 o 0 7 2 4247.95 4050.16 90.69 o 1 7 2 36905.32 36077.04 783.43 o 2 7 2 5907.44 5903.55 132.83 o 3 7 2 2112.49 2119.26 56.53 o 4 7 2 156.75 180.60 21.32 o 5 7 2 479.36 492.12 37.12 o 6 7 2 89.77 82.12 84.56 o -5 8 2 116.51 114.17 27.58 o -4 8 2 3375.78 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