#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/36/2213623.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_2213623_Fobs loop_ _publ_author_name 'Zhu, Chen-Hao' 'Li, Wei-Jie' 'Lv, Liang-Fei' 'Kong, Lin' _publ_section_title ; 1,3,5-Tris(5-iodothiophen-2-yl)benzene ; _journal_coeditor_code XU2243 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2761 _journal_volume 63 _journal_year 2007 _space_group_IT_number 154 _symmetry_space_group_name_Hall 'P 32 2"' _symmetry_space_group_name_H-M 'P 32 2 1' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _cell_length_a 12.9690 _cell_length_b 12.9690 _cell_length_c 20.7000 _exptl_crystal_F_000 1944.00 _reflns_d_resolution_high 0.8407 _[local]_cod_data_source_file xu2243Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 060117e in P3221' _shelx_refln_list_code 4 _shelx_f_calc_maximum 1114.42 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z+2/3' '-x+y, -x, z+1/3' 'y, x, -z' '-x, -x+y, -z+2/3' 'x-y, -y, -z+1/3' 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 0 1 0 5440.82 5409.99 181.35 o 1 1 0 293.29 298.69 32.24 o -1 2 0 384.64 343.22 42.87 o 0 2 0 29964.17 31382.82 341.67 o 1 2 0 24310.42 24790.31 329.11 o 2 2 0 4162.62 4459.31 152.05 o -1 3 0 24245.36 25657.36 269.57 o 0 3 0 96340.26 97948.40 904.59 o 1 3 0 22249.41 23166.35 459.43 o 2 3 0 33412.18 32930.45 404.10 o 3 3 0 14014.88 13090.35 315.31 o -2 4 0 4110.08 4478.01 133.31 o -1 4 0 22281.91 23561.49 305.06 o 0 4 0 367.29 372.39 43.80 o 1 4 0 18728.58 19438.42 317.15 o 2 4 0 34886.05 34969.48 449.57 o 3 4 0 3230.28 3108.48 115.25 o 4 4 0 55656.66 56846.78 1933.67 o -2 5 0 32535.14 31735.93 382.94 o -1 5 0 18699.89 19783.18 266.15 o 0 5 0 58965.07 60247.55 622.28 o 1 5 0 14035.47 14775.08 253.37 o 2 5 0 2865.67 2793.39 110.84 o 3 5 0 29436.77 27782.91 414.83 o 4 5 0 4071.91 3958.71 205.10 o 5 5 0 4942.38 4866.54 251.36 o -3 6 0 12071.19 12250.61 287.63 o -2 6 0 35628.27 36218.05 437.50 o -1 6 0 13864.96 14515.17 179.30 o 0 6 0 11652.47 11922.71 198.78 o 1 6 0 2855.55 2920.12 136.18 o 2 6 0 11479.48 11410.58 239.15 o 3 6 0 790.20 819.88 95.04 o 4 6 0 457.24 425.77 84.32 o 5 6 0 7403.19 6741.02 207.83 o 6 6 0 3533.82 4332.10 404.91 o -3 7 0 3152.82 2977.28 100.29 o -2 7 0 3140.43 2896.85 98.00 o -1 7 0 2777.27 2801.20 83.95 o 0 7 0 4918.10 5222.52 136.14 o 1 7 0 7106.94 6113.12 178.06 o 2 7 0 4321.04 4637.75 145.53 o 3 7 0 2962.68 3020.64 175.00 o 4 7 0 2359.78 2431.22 156.05 o 5 7 0 591.89 1027.64 170.10 o 6 7 0 2329.54 3142.00 262.61 o 7 7 0 520.66 593.15 353.87 o -4 8 0 55545.13 57693.32 956.56 o -3 8 0 29913.27 28840.87 397.07 o -2 8 0 11010.13 11222.88 213.41 o -1 8 0 7209.31 6124.64 132.85 o 0 8 0 12919.83 11413.11 253.95 o 1 8 0 13176.38 13184.46 287.72 o 2 8 0 1321.75 1604.18 116.65 o 3 8 0 28760.91 29558.32 495.91 o 4 8 0 819.50 841.80 123.56 o 5 8 0 3471.34 4027.04 272.47 o 6 8 0 1267.50 1856.35 226.35 o 7 8 0 379.74 422.78 164.51 o -4 9 0 4182.73 3870.38 133.48 o -3 9 0 694.91 660.20 96.68 o -2 9 0 4170.65 4477.33 191.76 o -1 9 0 12715.60 12656.05 308.19 o 0 9 0 156.76 145.02 75.85 o 1 9 0 82.93 127.22 76.83 o 2 9 0 3016.83 3209.99 192.08 o 3 9 0 3617.91 4253.31 222.70 o 4 9 0 294.41 186.71 128.91 o 5 9 0 2141.42 2326.89 247.93 o 6 9 0 24.04 -95.96 129.24 o -5 10 0 5453.12 5692.53 237.37 o -4 10 0 512.06 578.68 111.46 o -3 10 0 2807.41 3042.69 179.82 o -2 10 0 1316.75 1195.71 149.29 o -1 10 0 76.50 -4.04 85.81 o 0 10 0 2305.44 3125.20 183.70 o 1 10 0 2120.46 2088.91 161.27 o 2 10 0 840.95 747.20 126.78 o 3 10 0 488.43 600.38 162.83 o 4 10 0 721.45 829.40 180.82 o 5 10 0 145.91 15.92 161.13 o -5 11 0 8165.70 7307.35 366.64 o -4 11 0 2406.71 2418.54 194.05 o -3 11 0 28402.04 29264.49 590.58 o -2 11 0 2828.55 2859.26 213.50 o -1 11 0 2294.95 2734.52 219.79 o 0 11 0 4513.17 4696.53 204.66 o 1 11 0 11.75 65.70 95.95 o 2 11 0 487.18 642.09 191.05 o 3 11 0 275.08 196.48 142.02 o -6 12 0 3420.19 3405.60 460.44 o -5 12 0 575.20 852.07 196.50 o -4 12 0 801.49 533.27 177.39 o -3 12 0 3765.40 4082.87 334.22 o -2 12 0 858.92 783.02 185.95 o -1 12 0 14.41 23.08 106.56 o 0 12 0 802.21 756.67 167.24 o 1 12 0 1023.13 1222.35 232.07 o 2 12 0 107.87 -19.93 169.23 o -6 13 0 2268.02 2223.89 286.60 o -5 13 0 3387.21 2808.55 308.19 o -4 13 0 239.90 188.57 159.87 o -3 13 0 457.21 280.80 153.59 o -2 13 0 438.99 280.39 241.73 o -1 13 0 990.09 1008.68 181.33 o 0 13 0 3353.15 3050.00 324.00 o -7 14 0 569.87 246.12 242.58 o -6 14 0 1236.02 968.55 227.38 o -5 14 0 2268.54 2280.04 303.41 o -4 14 0 677.23 482.78 194.30 o -3 14 0 279.47 124.65 167.79 o -2 14 0 117.66 93.30 190.18 o -7 15 0 416.08 284.13 187.00 o -6 15 0 25.27 -152.38 165.77 o -5 15 0 146.39 17.82 175.64 o -1 1 1 794.78 812.46 42.83 o 0 1 1 412.81 485.69 20.97 o 1 1 1 4827.07 4670.01 89.36 o -3 2 1 90113.88 88810.78 956.28 o -2 2 1 29187.65 32951.69 356.60 o -1 2 1 6169.44 6250.08 131.39 o 0 2 1 46701.60 49734.53 513.03 o 1 2 1 44633.67 47078.29 555.41 o 2 2 1 23753.21 22728.09 291.71 o -5 3 1 30978.15 29324.23 370.72 o -4 3 1 6597.07 6241.07 125.10 o -3 3 1 2294.93 2357.88 67.82 o -2 3 1 90481.02 89992.84 1563.27 o -1 3 1 44366.61 49115.05 781.68 o 0 3 1 3552.77 3383.17 121.04 o 1 3 1 7080.02 6719.24 147.72 o 2 3 1 4660.94 6322.69 136.60 o 3 3 1 2685.74 2797.07 96.43 o -7 4 1 6631.01 5596.20 213.21 o -6 4 1 40480.16 39602.93 491.91 o -5 4 1 56030.88 56323.05 637.99 o -4 4 1 7.30 49.38 30.55 o -3 4 1 6901.27 6627.17 115.44 o -2 4 1 23647.57 23133.16 256.94 o -1 4 1 6891.91 6571.51 135.94 o 0 4 1 139.80 170.23 29.40 o 1 4 1 48298.98 47686.35 551.92 o 2 4 1 56353.35 56974.42 657.73 o 3 4 1 1034.41 1660.82 100.42 o 4 4 1 6652.00 6794.98 179.10 o -9 5 1 1130.95 1658.70 116.36 o -8 5 1 823.52 1260.08 101.20 o -7 5 1 4041.83 3796.45 121.76 o -6 5 1 34886.59 32046.12 425.10 o -5 5 1 10174.70 10662.68 177.17 o -4 5 1 57509.03 57548.86 589.67 o -3 5 1 30362.37 29344.32 306.01 o -2 5 1 4570.51 6350.68 143.71 o -1 5 1 46965.10 47744.56 493.39 o 0 5 1 13214.01 13728.41 201.70 o 2 5 1 2698.20 3116.52 115.56 o 3 5 1 1912.09 2053.45 133.15 o 4 5 1 4820.94 4678.96 182.90 o 5 5 1 5269.19 5214.07 175.44 o -11 6 1 967.03 996.28 127.29 o -10 6 1 6964.38 6522.98 192.33 o -9 6 1 2683.48 2741.07 235.49 o -8 6 1 180.59 257.54 68.00 o -7 6 1 24776.81 23224.75 494.23 o -6 6 1 1751.61 1896.58 84.55 o -5 6 1 35269.07 32887.21 391.93 o -4 6 1 41724.60 39580.39 403.19 o -3 6 1 2382.24 2408.36 89.91 o -2 6 1 55714.21 57117.50 636.43 o 0 6 1 3505.93 3326.41 97.03 o 1 6 1 5034.15 6022.36 162.60 o 2 6 1 430.04 494.08 68.36 o 3 6 1 2312.87 2317.27 139.24 o 4 6 1 3377.77 3439.18 171.51 o 5 6 1 650.58 583.91 103.91 o 6 6 1 8068.72 7109.86 256.61 o -13 7 1 830.61 1245.51 193.38 o -12 7 1 1950.08 2217.78 189.86 o -11 7 1 2019.79 2583.42 187.02 o -10 7 1 3235.31 3545.56 147.07 o -9 7 1 15947.21 16130.12 282.77 o -8 7 1 13550.38 12417.81 262.83 o -6 7 1 25558.65 24232.31 329.53 o -5 7 1 4179.41 3977.41 97.94 o -4 7 1 6693.41 5859.86 141.06 o -3 7 1 979.17 1398.64 82.80 o -2 7 1 3035.79 3491.68 104.72 o -1 7 1 5359.00 6179.33 129.53 o 0 7 1 194.84 395.93 71.06 o 1 7 1 3237.87 3445.45 139.06 o 2 7 1 14953.41 15247.12 273.29 o 3 7 1 11240.47 10505.44 228.85 o 4 7 1 1727.92 2240.05 198.41 o 5 7 1 1829.88 2216.32 219.67 o 6 7 1 3965.07 4416.03 375.50 o 7 7 1 24.41 -13.75 122.99 o -15 8 1 695.17 760.35 189.44 o -14 8 1 1932.38 2540.00 253.00 o -13 8 1 4714.39 4593.05 323.13 o -12 8 1 1729.40 2072.08 186.79 o -11 8 1 1119.04 1537.25 155.62 o -10 8 1 2242.77 2289.65 127.92 o -9 8 1 2719.98 2876.00 178.71 o -8 8 1 458.42 538.34 89.01 o -7 8 1 13348.53 12198.43 197.19 o -6 8 1 181.30 219.83 58.75 o -5 8 1 831.77 1330.92 109.80 o -4 8 1 6663.97 6997.95 172.13 o -3 8 1 1984.65 2043.33 115.80 o -2 8 1 391.33 443.36 65.52 o -1 8 1 3100.97 3164.63 168.10 o 0 8 1 670.15 474.60 80.76 o 1 8 1 1053.72 1376.85 118.67 o 2 8 1 23.40 275.09 73.76 o 3 8 1 791.34 1042.07 105.16 o 4 8 1 790.00 1056.95 167.98 o 5 8 1 402.38 792.53 156.44 o 6 8 1 363.14 609.81 161.41 o 7 8 1 589.29 417.37 169.77 o -15 9 1 69.70 239.11 151.15 o -14 9 1 175.94 192.21 144.00 o -13 9 1 292.28 185.73 133.86 o -12 9 1 5053.76 5529.81 216.51 o -11 9 1 163.65 45.21 80.93 o -10 9 1 4914.98 4351.77 181.24 o -9 9 1 75.05 682.26 102.56 o -8 9 1 2602.38 2364.55 169.44 o -7 9 1 15364.55 15847.62 377.85 o -6 9 1 2495.73 2468.30 119.30 o -5 9 1 1045.03 1398.43 104.54 o -4 9 1 4907.72 4786.35 145.43 o -3 9 1 2231.91 2363.16 167.20 o -2 9 1 14292.02 14768.80 358.98 o -1 9 1 987.03 1212.38 167.08 o 0 9 1 4257.38 4276.23 168.43 o 1 9 1 300.96 558.54 99.09 o 2 9 1 20.19 -32.13 69.97 o 3 9 1 4809.80 5042.49 500.09 o 4 9 1 121.32 -109.64 109.64 o 5 9 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