#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/20/2212043.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_2212043_Fobs loop_ _publ_author_name 'Ghosh, Sandip' 'Reddy, C. Malla' 'Desiraju, Gautam R.' _publ_section_title ; Hexaiodobenzene: a redetermination at 100K ; _journal_coeditor_code BI2147 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o910 _journal_page_last o911 _journal_volume 63 _journal_year 2007 _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 93.235 _cell_angle_gamma 90.000 _cell_length_a 8.8100 _cell_length_b 4.2247 _cell_length_c 16.1913 _exptl_crystal_F_000 708.00 _reflns_d_resolution_high 0.8117 _[local]_cod_data_source_file bi2147Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' a in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 511.10 _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 14700.97 14370.37 448.72 o 4 0 0 3467.40 3416.24 84.76 o 6 0 0 6717.78 6298.03 432.78 o 8 0 0 283.49 287.10 28.57 o 10 0 0 5070.61 4919.92 216.04 o 1 1 0 36041.57 37191.00 967.63 o 2 1 0 72147.33 73755.06 1369.25 o 3 1 0 1503.94 1533.78 25.99 o 4 1 0 7479.30 7417.55 110.25 o 5 1 0 1052.11 1001.19 25.60 o 6 1 0 2692.09 2529.24 60.24 o 7 1 0 12961.38 13019.96 208.85 o 8 1 0 258.64 274.02 20.15 o 9 1 0 205.78 210.51 21.62 o 10 1 0 3.16 26.09 11.80 o 0 2 0 24241.89 25241.57 517.51 o 1 2 0 41796.80 42749.80 597.58 o 2 2 0 19341.06 20731.50 295.37 o 3 2 0 151.20 139.22 10.13 o 4 2 0 1602.05 1590.16 34.34 o 5 2 0 18378.03 18426.41 301.45 o 6 2 0 8273.73 8282.15 148.81 o 7 2 0 1814.54 1777.00 53.38 o 8 2 0 1380.46 1332.85 47.45 o 9 2 0 2252.29 2216.59 68.34 o 10 2 0 3984.86 3803.91 166.98 o 1 3 0 5133.30 5294.53 85.62 o 2 3 0 396.82 397.22 16.78 o 3 3 0 7212.74 7402.71 135.29 o 4 3 0 23290.17 23057.64 401.61 o 5 3 0 1578.48 1533.52 42.08 o 6 3 0 5016.66 4907.73 98.95 o 7 3 0 5521.16 5504.75 111.47 o 8 3 0 13339.31 13596.62 271.94 o 0 4 0 2903.53 3074.19 169.77 o 1 4 0 5513.50 5728.57 189.44 o 3 4 0 9968.40 10410.53 224.80 o 4 4 0 3412.39 3486.58 148.14 o 5 4 0 423.99 413.52 33.00 o 6 4 0 19405.02 20065.26 490.02 o 1 5 0 1395.30 1357.71 78.89 o 2 5 0 1337.18 1282.31 76.15 o -9 0 1 4407.30 4225.34 121.55 o -7 0 1 7951.20 7436.39 191.63 o -5 0 1 4242.57 4049.49 103.68 o -3 0 1 10953.00 10708.20 346.43 o -1 0 1 1432.54 1188.98 45.71 o 1 0 1 315.64 332.13 10.18 o 3 0 1 241320.59 221662.89 4618.92 o 5 0 1 23938.36 24090.89 512.61 o 7 0 1 15.73 88.48 25.37 o 9 0 1 3447.72 3471.60 104.15 o -10 1 1 9510.24 9145.72 194.35 o -9 1 1 29486.96 29657.21 540.21 o -8 1 1 176.02 182.46 29.58 o -7 1 1 787.09 730.69 25.23 o -6 1 1 48.41 70.69 11.56 o -5 1 1 530.42 492.25 15.89 o -4 1 1 33843.27 33874.01 465.93 o -3 1 1 2254.43 2123.52 40.19 o -2 1 1 15.10 7.89 3.91 o -1 1 1 12495.78 13540.55 192.81 o 0 1 1 2.54 38.77 6.69 o 1 1 1 127066.80 118081.00 1912.13 o 2 1 1 37014.58 40739.32 655.07 o 3 1 1 4044.11 4010.80 57.67 o 4 1 1 7014.72 6936.54 102.86 o 5 1 1 39147.70 39270.70 583.40 o 6 1 1 363.88 395.52 15.88 o 7 1 1 3270.81 3133.19 76.03 o 8 1 1 595.11 554.82 27.53 o 9 1 1 532.19 479.86 27.54 o 10 1 1 5727.95 5645.36 132.06 o -10 2 1 1904.05 1841.45 106.46 o -9 2 1 46.89 89.03 22.05 o -8 2 1 4120.27 3999.46 98.79 o -7 2 1 6722.45 6706.42 142.48 o -6 2 1 3978.42 3964.39 81.41 o -5 2 1 4169.47 4082.28 103.92 o -4 2 1 955.76 932.22 22.03 o -3 2 1 12593.01 12728.84 186.12 o -2 2 1 15923.68 16663.95 238.97 o -1 2 1 6108.32 6138.08 84.25 o 0 2 1 2818.47 2860.24 49.74 o 1 2 1 13929.59 15214.94 218.25 o 2 2 1 40132.80 43019.71 694.44 o 3 2 1 19308.44 20269.99 335.46 o 4 2 1 42111.12 43562.87 626.41 o 5 2 1 17168.11 16672.30 659.54 o 6 2 1 361.24 388.50 21.38 o 7 2 1 109.69 160.84 29.13 o 8 2 1 9321.04 9163.09 317.70 o 9 2 1 4822.54 4771.10 115.08 o -8 3 1 3481.32 3363.49 89.75 o -7 3 1 3658.63 3667.81 82.57 o -6 3 1 2434.47 2354.71 58.07 o -5 3 1 17247.88 17013.00 327.94 o -4 3 1 12011.85 11894.91 233.60 o -3 3 1 11371.56 11675.50 203.19 o -2 3 1 4479.97 4552.34 87.79 o -1 3 1 21299.45 22345.29 319.97 o 0 3 1 8112.36 8435.04 178.73 o 1 3 1 107.79 130.60 9.90 o 2 3 1 9244.08 9626.41 170.29 o 3 3 1 30.69 84.49 27.25 o 4 3 1 204.65 232.90 13.02 o 5 3 1 35.82 72.02 9.95 o 6 3 1 2603.00 2486.46 60.19 o 7 3 1 17899.80 18296.31 343.36 o 8 3 1 988.70 959.03 40.88 o -6 4 1 1780.77 1809.96 76.58 o -5 4 1 4995.60 4885.22 147.23 o -4 4 1 10.33 53.66 24.90 o -3 4 1 21689.34 22384.50 450.57 o -2 4 1 1356.59 1328.72 69.09 o -1 4 1 8179.21 8360.60 256.54 o 0 4 1 7407.94 7754.93 241.26 o 1 4 1 476.26 432.40 38.06 o 2 4 1 4504.62 4606.95 113.57 o 3 4 1 942.04 937.40 39.37 o 4 4 1 4244.38 4204.66 127.63 o 5 4 1 57.35 81.77 18.10 o 6 4 1 9168.23 9061.68 246.06 o -2 5 1 3862.30 3932.45 154.41 o -1 5 1 390.76 461.99 45.14 o 0 5 1 4033.26 4063.30 158.80 o 1 5 1 256.86 273.18 35.86 o 2 5 1 764.47 765.05 57.71 o -10 0 2 12879.78 12861.96 460.12 o -8 0 2 71617.09 70757.74 1487.90 o -6 0 2 650.62 526.69 29.15 o -4 0 2 16549.18 16207.95 351.62 o -2 0 2 7904.57 7598.07 250.50 o 0 0 2 1231.98 1185.63 38.51 o 2 0 2 8954.28 9228.12 276.70 o 4 0 2 27.65 46.99 11.47 o 6 0 2 119478.49 119074.34 2460.18 o 8 0 2 13594.35 13827.92 315.08 o 10 0 2 1.17 122.36 29.51 o -10 1 2 5803.08 5297.42 126.88 o -9 1 2 805.59 753.63 35.72 o -8 1 2 10835.27 10814.55 216.21 o -7 1 2 16897.03 16432.34 261.27 o -6 1 2 54465.60 52931.41 979.95 o -5 1 2 1644.24 1706.29 34.99 o -4 1 2 2452.07 2418.81 43.42 o -3 1 2 179.92 237.69 9.73 o -2 1 2 2850.78 2866.74 45.91 o -1 1 2 38991.61 39785.06 508.44 o 0 1 2 5512.59 5727.54 84.94 o 1 1 2 988.95 1073.54 20.53 o 2 1 2 3184.59 3317.55 54.45 o 3 1 2 1075.50 1130.81 30.34 o 4 1 2 77017.14 81076.48 1100.77 o 5 1 2 24374.76 25565.76 356.03 o 6 1 2 14519.93 14477.98 225.44 o 7 1 2 2799.77 2705.08 67.63 o 8 1 2 11673.98 11217.98 219.70 o 9 1 2 48.90 80.86 13.61 o 10 1 2 2375.88 2273.97 69.46 o -10 2 2 7477.76 7304.14 274.46 o -9 2 2 15868.16 15852.01 309.89 o -8 2 2 7573.65 7427.57 160.15 o -7 2 2 7531.79 7387.01 155.46 o -6 2 2 1419.56 1334.47 38.44 o -5 2 2 3808.37 3743.18 86.54 o -4 2 2 7310.80 7321.87 113.03 o -3 2 2 13523.95 13742.10 200.05 o -2 2 2 9608.23 9943.11 146.19 o -1 2 2 0.07 35.73 3.72 o 0 2 2 11528.02 11838.13 194.29 o 1 2 2 22028.65 24084.11 394.01 o 2 2 2 10397.02 11202.62 191.26 o 3 2 2 6156.70 6321.47 101.59 o 4 2 2 4959.97 5080.09 85.62 o 5 2 2 9949.44 9941.92 189.07 o 6 2 2 10306.56 10031.77 193.90 o 7 2 2 28068.17 27722.18 499.28 o 8 2 2 11488.25 11123.39 220.54 o 9 2 2 91.79 93.18 17.00 o -8 3 2 132.68 181.12 35.81 o -7 3 2 10395.36 10406.22 220.50 o -6 3 2 533.27 509.30 28.74 o -5 3 2 7615.12 7487.40 199.19 o -4 3 2 9267.87 9211.20 233.19 o -3 3 2 3733.45 3622.16 91.02 o -2 3 2 21595.58 21949.64 432.47 o -1 3 2 12036.79 12244.78 181.82 o 0 3 2 22622.15 23857.55 341.53 o 1 3 2 5720.06 5840.52 109.03 o 2 3 2 19028.87 20279.91 351.18 o 3 3 2 11127.64 11362.73 304.66 o 4 3 2 555.69 578.80 20.66 o 5 3 2 10242.98 10842.80 274.03 o 6 3 2 83.02 101.87 13.89 o 7 3 2 22.77 54.15 19.76 o 8 3 2 23.53 35.41 13.92 o -6 4 2 79.31 112.27 36.28 o -5 4 2 1763.43 1743.42 72.40 o -4 4 2 4717.77 4407.34 133.62 o -3 4 2 1509.23 1596.74 53.88 o -2 4 2 11198.38 11665.90 340.71 o -1 4 2 0.20 41.62 16.81 o 0 4 2 12223.25 12680.59 366.65 o 1 4 2 2695.93 2693.70 109.25 o 2 4 2 6622.84 6659.10 153.30 o 3 4 2 4052.18 4044.63 104.12 o 4 4 2 39.16 48.16 11.44 o 5 4 2 2728.63 2681.69 74.32 o 6 4 2 786.26 828.05 48.86 o -2 5 2 11852.90 12840.35 385.94 o -1 5 2 4592.84 4850.11 179.92 o 0 5 2 9848.24 10495.06 326.59 o 1 5 2 1794.05 1870.59 95.16 o 2 5 2 851.73 888.30 62.07 o -9 0 3 15.48 40.51 14.18 o -7 0 3 17307.80 16743.41 548.43 o -5 0 3 147576.91 146104.64 3025.85 o -3 0 3 2577.03 2597.51 104.06 o -1 0 3 9543.31 8820.21 204.04 o 1 0 3 10637.89 11281.59 238.30 o 3 0 3 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4187.87 4311.73 74.06 o -1 2 3 5350.11 5389.60 75.80 o 0 2 3 15268.58 15925.28 230.07 o 1 2 3 11168.98 11639.55 197.97 o 2 2 3 4395.46 4770.31 77.48 o 3 2 3 6756.84 7013.07 111.80 o 4 2 3 8365.03 8332.85 275.00 o 5 2 3 9361.59 9555.90 182.55 o 6 2 3 3309.42 3235.39 76.31 o 7 2 3 1005.52 936.81 35.53 o 8 2 3 2884.33 2933.02 76.75 o 9 2 3 4226.59 4065.05 101.44 o -8 3 3 876.31 1041.38 144.40 o -7 3 3 1.69 42.11 32.80 o -6 3 3 270.13 273.37 22.15 o -5 3 3 93.94 144.88 19.28 o -4 3 3 10081.66 9914.71 250.57 o -3 3 3 214.17 255.19 31.62 o -2 3 3 7548.94 7651.40 134.24 o -1 3 3 17711.46 17727.98 257.99 o 0 3 3 4528.97 4758.38 91.70 o 1 3 3 11235.65 11843.48 205.35 o 2 3 3 12872.51 13050.79 226.86 o 3 3 3 27005.34 28210.84 404.33 o 4 3 3 3187.21 3164.37 69.61 o 5 3 3 6919.81 7145.68 205.09 o 6 3 3 6031.30 5934.53 153.68 o 7 3 3 771.58 799.96 41.46 o 8 3 3 10157.63 9936.44 247.69 o -6 4 3 3422.22 3450.67 118.76 o -5 4 3 1462.96 1524.27 77.49 o -4 4 3 3711.79 3545.53 113.93 o -3 4 3 26.89 84.39 21.58 o -2 4 3 5123.44 5257.50 177.06 o -1 4 3 7473.99 7637.25 238.73 o 0 4 3 1058.39 1093.89 49.91 o 1 4 3 17930.97 18733.30 319.36 o 2 4 3 48.07 91.23 11.41 o 3 4 3 7551.74 7546.44 144.21 o 4 4 3 3531.29 3411.17 87.51 o 5 4 3 4205.70 4111.67 103.01 o 6 4 3 1187.14 1132.96 41.36 o -2 5 3 2295.10 2365.14 110.29 o -1 5 3 365.04 390.03 41.61 o 0 5 3 2772.18 2858.00 125.07 o 1 5 3 8291.26 8850.07 285.03 o 2 5 3 4420.97 4491.35 170.74 o -10 0 4 1562.49 1586.54 66.86 o -8 0 4 4849.68 4439.81 137.06 o -6 0 4 395.32 406.03 26.04 o -4 0 4 18098.16 18571.49 404.63 o -2 0 4 261219.31 242445.14 5421.93 o 0 0 4 12894.67 13577.12 390.87 o 2 0 4 8007.07 8301.86 179.09 o 4 0 4 14608.16 15063.44 500.20 o 6 0 4 48.23 60.33 10.54 o 8 0 4 3534.37 3523.47 100.07 o 10 0 4 6391.55 6299.19 256.47 o -10 1 4 43.45 106.18 17.66 o -9 1 4 10852.20 10406.93 214.05 o -8 1 4 2126.04 2024.31 51.57 o -7 1 4 632.24 571.51 23.74 o -6 1 4 5814.45 5574.78 101.18 o -5 1 4 731.35 747.46 21.49 o -4 1 4 47106.46 47104.83 720.75 o -3 1 4 12361.79 12014.31 192.53 o -2 1 4 321.25 295.53 11.12 o -1 1 4 20230.16 19480.61 444.08 o 0 1 4 86763.34 77847.38 1782.27 o 1 1 4 2473.27 2411.98 38.27 o 2 1 4 9597.27 10090.63 164.54 o 3 1 4 2408.33 2474.41 41.26 o 4 1 4 908.44 930.21 22.14 o 5 1 4 20110.23 21043.24 467.29 o 6 1 4 624.43 579.41 28.16 o 7 1 4 1042.31 979.22 41.80 o 8 1 4 179.38 171.77 16.52 o 9 1 4 22.37 51.39 12.01 o 10 1 4 20768.88 21683.11 407.00 o -9 2 4 1293.94 1198.02 49.47 o -8 2 4 7292.46 7146.71 157.91 o -7 2 4 11911.72 11853.50 234.58 o -6 2 4 311.34 331.38 18.61 o -5 2 4 180.73 189.03 12.48 o -4 2 4 14906.41 14893.12 238.24 o -3 2 4 34675.81 35286.45 625.43 o -2 2 4 26142.97 27433.56 387.86 o -1 2 4 45190.89 45622.97 642.33 o 0 2 4 11118.40 11407.34 168.16 o 1 2 4 398.89 356.46 15.21 o 2 2 4 2300.39 2295.14 46.67 o 3 2 4 13264.19 14148.98 202.98 o 4 2 4 9783.47 10105.12 336.67 o 5 2 4 3738.67 3834.20 99.59 o 6 2 4 2817.36 2815.50 68.44 o 7 2 4 2711.92 2572.88 67.14 o 8 2 4 6807.44 6834.78 146.32 o 9 2 4 4860.85 4949.72 117.00 o -8 3 4 1852.87 1773.76 74.96 o -7 3 4 2135.53 2038.92 79.49 o -6 3 4 19581.26 20458.55 493.62 o -5 3 4 3142.92 3010.23 100.06 o -4 3 4 43.71 131.57 21.62 o -3 3 4 3667.14 3631.19 90.09 o -2 3 4 439.18 456.41 17.58 o -1 3 4 7314.90 7155.82 112.39 o 0 3 4 133.45 190.36 19.89 o 1 3 4 6527.13 6528.67 213.49 o 2 3 4 17161.11 17808.64 302.67 o 3 3 4 1627.70 1595.50 42.95 o 4 3 4 4567.54 4701.67 90.01 o 5 3 4 7577.76 7522.16 148.75 o 6 3 4 17327.46 17266.48 387.96 o 7 3 4 2795.16 2697.16 87.82 o 8 3 4 3025.47 2942.81 97.72 o -6 4 4 4146.03 4096.93 157.49 o -5 4 4 9628.37 9541.89 255.30 o -4 4 4 850.01 846.55 45.21 o -3 4 4 4990.42 4792.89 164.68 o -2 4 4 2319.96 2248.03 96.63 o -1 4 4 3971.00 3910.86 104.68 o 0 4 4 116.35 120.24 16.68 o 1 4 4 7892.85 8230.44 154.42 o 2 4 4 4850.69 4842.06 100.89 o 3 4 4 91.37 119.18 13.29 o 4 4 4 22867.43 23101.60 506.58 o 5 4 4 65.06 85.62 15.70 o 6 4 4 1313.73 1181.99 53.13 o -1 5 4 820.84 810.75 59.82 o 0 5 4 818.85 824.14 61.38 o 1 5 4 2262.33 2357.32 111.73 o -9 0 5 8316.94 8448.08 214.16 o -7 0 5 4116.73 3888.30 110.82 o -5 0 5 4701.97 4763.24 123.71 o -3 0 5 2572.75 2663.95 75.61 o -1 0 5 7470.10 7114.26 155.05 o 1 0 5 249847.77 220397.20 6250.42 o 3 0 5 29957.90 30915.99 646.57 o 5 0 5 2480.08 2350.45 63.74 o 7 0 5 5481.17 5212.40 130.86 o 9 0 5 58.93 77.06 22.93 o -10 1 5 357.44 382.83 40.43 o -9 1 5 20.80 50.49 14.13 o -8 1 5 68.37 74.01 13.42 o -7 1 5 298.37 280.15 17.13 o -6 1 5 20271.58 19810.85 310.15 o -5 1 5 3699.16 3460.92 68.66 o -4 1 5 171.57 192.76 11.63 o -3 1 5 8619.99 8541.71 141.28 o -2 1 5 1360.32 1438.88 66.83 o -1 1 5 81601.86 79501.48 1484.12 o 0 1 5 25571.59 25314.13 391.15 o 1 1 5 2250.97 2165.61 66.16 o 2 1 5 7564.53 7496.74 118.34 o 3 1 5 47851.59 49525.55 873.56 o 4 1 5 2580.13 2614.62 41.01 o 5 1 5 3976.53 4053.05 117.86 o 6 1 5 1802.76 1731.75 46.38 o 7 1 5 309.57 302.32 18.60 o 8 1 5 6482.73 6463.15 136.39 o 9 1 5 555.10 549.39 28.41 o 10 1 5 377.51 366.41 27.43 o 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