#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/01/2220157.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_2220157_Fobs loop_ _publ_author_name 'Elnagar, Hassan Y.' 'Sabahi, Mahmood' 'Gatto, Vince J.' 'Fronczek, Frank R.' _publ_section_title ; 2,5-Bis(1,1,3,3-tetramethylbutyl)thiophene ; _journal_coeditor_code FB2113 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2396 _journal_volume 64 _journal_year 2008 _space_group_IT_number 7 _symmetry_space_group_name_Hall 'P -2yc' _symmetry_space_group_name_H-M 'P 1 c 1' _cell_angle_alpha 90.000 _cell_angle_beta 105.059 _cell_angle_gamma 90.000 _cell_length_a 21.2367 _cell_length_b 7.9954 _cell_length_c 11.7987 _exptl_crystal_F_000 688.00 _reflns_d_resolution_high 0.8317 _[local]_cod_data_source_file fb2113Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' Elnagar4 in Pc' _shelx_refln_list_code 4 _shelx_F_calc_maximum 170.10 _shelx_F_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x, -y, z+1/2' loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_calc 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8.07 o 6 -9 0 9.78 5.22 4.79 o 6 -9 1 149.69 130.32 9.42 o -7 -8 5 121.60 138.83 9.30 o -7 -8 4 235.53 279.17 14.11 o -7 -8 3 164.28 183.95 11.41 o -7 -8 2 899.69 801.19 30.76 o -7 -8 1 233.25 205.30 12.09 o -7 -8 1 233.25 198.34 13.89 o -7 -8 0 488.68 500.88 25.54 o -7 -8 0 488.68 531.35 21.96 o -7 -8 -1 81.64 82.09 9.17 o -7 -8 -1 81.64 84.68 8.07 o -7 -8 -2 84.27 100.66 10.16 o -7 -7 8 174.54 212.74 10.62 o -7 -7 7 391.12 355.11 15.86 o -7 -7 6 209.99 212.01 11.42 o -7 -7 5 231.99 224.92 11.99 o -7 -7 4 60.46 124.26 9.00 o -7 -7 3 284.18 263.04 16.85 o 7 7 -3 269.64 267.73 20.76 o 7 7 -2 147.47 159.64 15.99 o -7 -7 2 141.62 149.38 12.56 o -7 -7 1 323.91 322.67 19.04 o -7 -7 1 323.91 305.17 16.35 o 7 7 -1 354.24 342.40 23.82 o -7 -7 0 49.32 42.60 7.26 o -7 -7 0 49.32 50.00 8.33 o 7 7 0 37.68 35.20 9.98 o 7 7 1 200.67 236.03 21.10 o -7 -7 -1 239.51 286.05 17.27 o -7 -7 -1 239.51 261.27 14.06 o -7 -7 -2 155.23 151.17 12.49 o -7 -7 -3 913.48 917.39 41.40 o -7 -7 -5 148.16 154.39 9.66 o -7 -7 -6 96.84 136.52 8.51 o -7 -7 -7 95.07 93.21 6.59 o -7 -6 10 162.39 186.16 11.32 o -7 -6 10 162.39 187.96 10.81 o -7 -6 9 440.44 429.60 21.25 o -7 -6 9 440.44 450.47 20.17 o -7 -6 8 105.63 112.99 9.51 o -7 -6 7 179.11 226.65 14.03 o -7 -6 6 186.20 182.58 13.23 o 7 6 -6 201.67 200.99 18.37 o 7 6 -5 95.95 86.98 12.67 o 7 6 -4 290.28 255.26 19.94 o 7 6 -3 186.38 208.81 17.55 o -7 -6 3 197.17 205.71 17.70 o -7 -6 2 121.24 100.90 10.45 o 7 6 -2 109.56 102.14 12.77 o 7 6 -1 252.51 214.10 17.97 o -7 -6 1 241.74 183.93 13.87 o -7 -6 0 4.72 18.21 6.01 o 7 6 0 4.97 24.75 8.98 o -7 -6 -1 45.05 70.78 8.00 o 7 6 1 47.92 76.62 12.14 o 7 6 2 1014.62 869.89 47.89 o 7 6 3 63.53 80.18 11.97 o 7 6 4 326.96 417.08 26.38 o -7 -6 -5 153.15 147.14 11.10 o -7 -6 -6 2.86 8.45 4.74 o -7 -6 -7 97.94 93.20 8.24 o -7 -6 -8 125.27 139.66 8.46 o -7 -6 -9 143.32 151.36 7.87 o -7 -5 12 176.21 161.28 9.76 o -7 -5 11 51.39 63.01 7.28 o -7 -5 10 171.39 161.95 12.08 o -7 -5 10 171.39 168.88 9.30 o -7 -5 9 263.26 326.99 18.64 o -7 -5 9 263.26 306.69 14.40 o -7 -5 8 618.71 553.56 22.48 o -7 -5 7 215.23 210.06 11.44 o 7 5 -6 589.72 504.17 32.13 o -7 -5 6 602.36 536.65 21.47 o -7 -5 6 602.36 531.48 31.97 o 7 5 -5 255.88 224.60 18.59 o -7 -5 5 267.71 238.33 18.14 o -7 -5 4 104.04 133.26 13.03 o 7 5 -4 98.29 170.84 15.48 o -7 -5 3 332.56 375.22 22.81 o 7 5 -3 306.67 316.78 21.94 o 7 5 -2 288.16 489.09 28.08 o -7 -5 2 276.99 459.15 27.58 o -7 -5 1 1796.25 1676.56 80.57 o 7 5 -1 1781.73 1681.17 80.58 o -7 -5 0 702.88 867.09 44.79 o 7 5 0 678.12 844.18 45.21 o -7 -5 -1 254.18 235.63 18.28 o 7 5 1 273.55 285.05 20.28 o 7 5 2 197.12 239.42 19.74 o 7 5 3 248.84 285.93 21.45 o 7 5 4 99.74 89.02 12.39 o 7 5 5 860.85 928.07 48.45 o -7 -5 -6 78.39 163.66 11.31 o 7 5 6 78.98 90.54 12.57 o -7 -5 -6 78.39 124.64 9.56 o -7 -5 -7 378.52 345.10 16.93 o -7 -5 -7 378.52 352.28 16.09 o -7 -5 -8 162.69 155.56 10.57 o -7 -5 -8 162.69 171.55 10.16 o -7 -5 -9 27.95 32.61 4.86 o -7 -5 -9 27.95 27.20 4.79 o -7 -4 12 57.92 63.30 7.33 o -7 -4 12 57.92 53.34 5.39 o -7 -4 11 28.46 19.70 4.76 o -7 -4 10 621.96 629.46 26.58 o -7 -4 10 621.96 658.85 30.29 o -7 -4 9 134.37 148.77 10.90 o -7 -4 8 1767.17 1847.00 65.18 o -7 -4 8 1767.17 1795.95 73.84 o -7 -4 7 136.74 125.22 11.14 o -7 -4 7 136.74 90.71 12.49 o 7 4 -6 793.61 768.30 41.32 o -7 -4 6 730.97 736.30 40.45 o -7 -4 6 730.97 733.16 32.81 o 7 4 -5 156.94 163.04 15.03 o -7 -4 5 175.24 163.89 10.89 o -7 -4 5 175.24 188.70 14.24 o -7 -4 4 219.05 223.18 13.17 o 7 4 -4 235.96 265.98 18.04 o -7 -4 4 219.05 265.88 17.46 o -7 -4 3 289.14 333.56 20.19 o 7 4 -3 264.97 304.59 20.55 o 7 4 -2 1942.02 1961.17 87.38 o -7 -4 2 2006.43 1768.70 86.87 o 7 4 -1 332.25 336.73 21.67 o -7 -4 1 347.92 371.97 21.36 o 7 4 0 1947.93 2345.46 107.04 o -7 -4 0 1927.07 2269.21 106.48 o 7 4 1 210.80 235.41 17.63 o -7 -4 -1 206.63 228.90 16.14 o -7 -4 -2 625.54 585.80 30.77 o 7 4 2 625.93 487.14 30.86 o -7 -4 -3 352.36 310.11 21.28 o 7 4 3 367.98 335.75 22.37 o 7 4 4 1393.09 1314.79 65.32 o -7 -4 -4 1469.68 1301.49 65.10 o 7 4 5 448.57 400.22 25.70 o 7 4 6 781.60 828.65 44.96 o 7 4 7 116.78 139.16 14.98 o -7 -4 -7 105.29 130.19 9.94 o -7 -4 -7 105.29 127.53 10.52 o -7 -4 -7 105.29 90.75 9.61 o -7 -4 -8 137.88 150.29 10.78 o -7 -4 -8 137.88 151.89 10.38 o -7 -4 -8 137.88 143.86 10.83 o -7 -4 -9 46.49 38.60 6.11 o -7 -4 -9 46.49 37.23 5.79 o -7 -4 -10 350.13 382.43 15.09 o 7 3 -13 70.05 61.92 5.77 o 7 3 -12 9.38 28.10 5.86 o -7 -3 11 91.75 80.97 9.68 o -7 -3 10 81.39 89.34 10.37 o -7 -3 9 869.34 858.08 39.28 o -7 -3 8 861.90 835.98 37.45 o -7 -3 8 861.90 791.24 43.58 o -7 -3 7 1263.16 1211.31 61.71 o -7 -3 7 1263.16 1282.71 52.35 o -7 -3 6 281.43 311.09 19.71 o -7 -3 6 281.43 276.23 16.13 o -7 -3 5 2017.37 2102.74 82.71 o -7 -3 5 2017.37 2344.40 100.80 o 7 3 -5 2008.51 2032.80 99.93 o 7 3 -4 234.48 310.52 19.61 o -7 -3 4 220.69 308.58 19.01 o -7 -3 4 220.69 323.82 16.17 o -7 -3 3 1082.34 1150.43 56.15 o 7 3 -3 1059.52 1178.63 56.75 o -7 -3 3 1082.34 1195.26 46.84 o -7 -3 2 940.13 812.20 42.37 o -7 -3 2 940.13 931.58 35.78 o -7 -3 1 2396.29 2253.83 83.73 o -7 -3 1 2396.29 2171.85 100.83 o -7 -3 0 372.27 351.70 16.67 o -7 -3 0 372.27 370.89 20.73 o -7 -3 -1 2551.89 2364.04 102.16 o 7 3 1 2558.08 2075.02 102.41 o -7 -3 -2 350.94 436.14 24.97 o 7 3 2 355.31 444.80 26.46 o 7 3 3 405.15 325.85 22.34 o -7 -3 -3 413.44 364.11 21.91 o -7 -3 -4 242.07 248.67 17.73 o 7 3 4 235.53 238.43 18.31 o -7 -3 -5 171.84 169.82 15.78 o 7 3 5 160.21 214.39 16.64 o 7 3 6 21.56 39.36 9.93 o -7 -3 -6 18.64 33.01 9.55 o 7 3 7 175.35 160.26 16.45 o -7 -3 -8 79.00 89.51 8.48 o -7 -3 -8 79.00 103.45 10.61 o 7 3 8 70.17 75.08 12.79 o -7 -3 -9 119.20 92.56 9.46 o -7 -3 -9 119.20 98.60 8.51 o -7 -3 -10 53.88 45.07 6.66 o 7 2 -13 82.56 88.40 6.92 o -7 -2 12 11.77 13.31 5.82 o 7 2 -12 10.26 12.95 5.10 o 7 2 -11 80.67 212.50 13.75 o -7 -2 10 0.07 5.96 6.01 o -7 -2 9 91.18 211.19 15.71 o -7 -2 8 6.03 11.94 5.34 o 7 2 -7 42.60 137.47 13.36 o -7 -2 7 56.45 139.40 10.80 o -7 -2 6 755.15 718.31 31.19 o 7 2 -6 740.24 745.10 39.85 o -7 -2 5 903.83 856.71 35.19 o -7 -2 5 903.83 923.06 42.57 o 7 2 -5 850.50 792.73 44.06 o 7 2 -4 742.98 867.84 44.33 o -7 -2 4 759.57 931.83 35.95 o -7 -2 4 759.57 840.32 42.65 o -7 -2 3 278.75 358.53 16.36 o -7 -2 3 278.75 329.02 19.13 o 7 2 -3 272.04 360.89 20.04 o -7 -2 2 59.49 57.13 6.35 o 7 2 -2 55.30 57.25 6.85 o 7 2 -1 1016.24 910.78 35.80 o -7 -2 1 996.75 919.14 43.59 o -7 -2 0 172.72 276.25 16.22 o -7 -2 -1 945.36 753.93 37.28 o -7 -2 -2 442.76 519.80 27.69 o -7 -2 -3 1308.18 1408.56 67.16 o 7 2 3 1318.10 1394.59 67.53 o 7 2 4 145.63 170.09 14.74 o -7 -2 -4 149.67 171.68 14.24 o 7 2 5 460.22 523.76 30.45 o -7 -2 -5 463.65 510.00 30.54 o 7 2 6 312.25 282.68 21.32 o -7 -2 -7 349.53 358.58 17.05 o 7 2 7 357.42 362.80 25.48 o -7 -2 -8 87.20 103.86 8.34 o 7 2 8 90.15 103.43 14.28 o -7 -2 -9 309.09 404.39 21.94 o -7 -2 -10 220.26 178.93 13.43 o -7 -2 -11 171.30 178.04 11.05 o 7 1 -14 235.73 184.52 11.52 o 7 1 -13 114.38 93.41 10.42 o 7 1 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80.99 10.71 o -7 1 10 429.49 391.99 25.33 o -7 1 9 422.78 375.36 23.67 o -7 1 8 203.43 144.53 12.95 o -7 1 7 187.63 194.43 13.72 o 7 -1 -7 189.63 160.31 14.46 o 7 -1 -6 1326.42 1299.12 64.52 o -7 1 6 1380.66 1269.72 60.35 o 7 -1 -5 1499.83 1541.73 75.24 o 7 -1 -4 2697.93 3486.67 162.67 o 7 -1 -3 2213.23 1967.10 92.98 o 7 -1 -2 1039.51 1093.13 55.33 o 7 -1 -2 1039.51 1210.12 62.03 o 7 -1 -1 3586.46 3681.05 188.42 o 7 -1 0 334.73 440.15 24.36 o 7 -1 0 334.73 446.21 19.57 o 7 -1 0 334.73 451.39 25.49 o -7 1 -1 1645.85 1360.80 67.13 o 7 -1 1 1561.19 1551.22 72.12 o 7 -1 1 1561.19 1362.42 55.26 o 7 -1 2 388.40 540.70 29.58 o 7 -1 5 1566.03 1698.69 68.57 o 7 -1 6 93.91 95.59 9.70 o 7 -1 7 368.77 336.08 19.24 o 7 -1 8 164.19 141.81 12.27 o 7 -1 9 44.48 44.80 8.96 o -7 1 -10 82.22 75.00 8.77 o 7 -1 10 84.42 84.84 10.40 o -7 1 -11 43.42 50.02 6.20 o 7 -2 -13 82.56 72.83 5.85 o 7 -2 -12 10.26 19.48 4.67 o -7 2 10 0.07 1.36 5.60 o -7 2 9 91.18 181.03 14.92 o -7 2 8 6.03 6.37 5.24 o 7 -2 -7 42.60 152.55 14.01 o -7 2 7 56.45 154.13 12.60 o -7 2 6 755.15 711.87 35.82 o 7 -2 -6 740.24 737.16 39.03 o -7 2 5 903.83 839.31 39.66 o 7 -2 -5 850.50 820.68 42.76 o 7 -2 -4 742.98 789.84 40.97 o 7 -2 -4 742.98 893.56 42.69 o 7 -2 -3 272.04 360.20 19.29 o 7 -2 -3 272.04 325.55 22.59 o 7 -2 -2 55.30 49.25 7.71 o 7 -2 -2 55.30 70.21 6.52 o 7 -2 -1 1016.24 934.17 51.65 o 7 -2 0 168.32 283.74 17.30 o 7 -2 0 168.32 263.97 17.97 o 7 -2 1 938.25 779.95 31.14 o 7 -2 1 938.25 715.97 39.90 o 7 -2 2 452.54 532.32 30.10 o 7 -2 2 452.54 528.66 23.74 o 7 -2 3 1318.10 1293.33 69.06 o -7 2 -3 1308.18 1279.29 62.05 o 7 -2 3 1318.10 1394.74 53.26 o 7 -2 4 145.63 161.68 14.19 o -7 2 -4 149.67 165.28 13.31 o 7 -2 4 145.63 165.71 11.48 o -7 2 -5 463.65 480.47 28.14 o 7 -2 5 460.22 498.53 23.69 o 7 -2 6 312.25 265.92 15.89 o 7 -2 7 357.42 332.26 19.14 o 7 -2 8 90.15 94.64 10.73 o 7 -2 9 326.39 414.95 22.45 o 7 -2 9 326.39 384.60 19.49 o 7 -2 10 216.93 174.23 11.23 o 7 -2 11 170.95 166.75 9.50 o -7 2 -11 171.30 146.03 10.02 o 7 -3 -13 70.05 67.17 5.49 o 7 -3 -12 9.38 31.17 4.74 o 7 -3 -11 83.01 76.00 7.55 o 7 -3 -10 72.39 76.23 7.71 o -7 3 10 81.39 80.07 9.75 o 7 -3 -10 72.39 74.27 7.59 o -7 3 9 869.34 749.57 38.65 o -7 3 8 861.90 805.43 40.69 o -7 3 7 1263.16 1244.18 58.82 o -7 3 6 281.43 295.60 17.33 o -7 3 5 2017.37 1974.71 88.71 o 7 -3 -5 2008.51 1975.52 91.96 o 7 -3 -4 234.48 338.51 20.40 o 7 -3 -3 1059.51 1041.01 59.36 o 7 -3 -3 1059.51 1041.01 49.74 o 7 -3 -2 921.70 763.81 44.90 o 7 -3 -1 2374.87 2070.28 110.30 o 7 -3 0 386.05 368.84 24.15 o 7 -3 1 2558.08 2049.52 112.34 o 7 -3 1 2558.08 2181.14 107.97 o -7 3 -1 2551.88 2118.32 95.52 o -7 3 -2 350.94 392.28 21.89 o 7 -3 2 355.31 410.18 25.02 o -7 3 -3 413.44 362.07 20.15 o 7 -3 3 405.15 304.58 21.85 o -7 3 -4 242.07 281.47 18.88 o -7 3 -5 171.84 234.82 17.86 o 7 -3 6 21.56 29.68 6.80 o -7 3 -6 18.64 41.84 9.10 o 7 -3 7 175.35 148.76 12.25 o 7 -3 7 175.35 151.70 10.91 o 7 -3 8 70.17 72.50 9.22 o 7 -3 8 70.17 83.44 8.19 o 7 -3 9 90.35 64.85 7.09 o 7 -3 10 49.16 42.19 5.36 o 7 -4 -12 67.29 72.79 6.04 o 7 -4 -11 28.71 28.85 5.10 o 7 -4 -11 28.71 18.63 4.72 o 7 -4 -10 627.86 613.10 23.31 o 7 -4 -10 627.86 625.78 24.41 o -7 4 8 1767.17 1543.03 71.77 o 7 -4 -7 152.59 127.56 10.57 o 7 -4 -6 793.61 763.19 31.12 o 7 -4 -5 156.94 158.68 14.77 o 7 -4 -5 156.94 169.44 11.20 o 7 -4 -4 235.96 234.31 12.81 o 7 -4 -4 235.96 240.23 17.35 o 7 -4 -3 264.97 274.68 18.80 o 7 -4 -3 264.97 276.70 13.80 o 7 -4 -2 1942.01 1873.92 67.62 o 7 -4 -2 1942.01 1960.17 88.60 o 7 -4 -1 332.25 325.80 15.04 o 7 -4 0 1947.93 2156.22 74.74 o -7 4 0 1927.07 2122.31 96.29 o -7 4 -1 206.63 231.23 14.78 o -7 4 -2 625.54 567.54 30.07 o -7 4 -3 352.36 334.81 20.85 o -7 4 -4 1469.68 1344.78 65.54 o -7 4 -5 422.14 396.08 25.23 o 7 -4 6 781.60 790.17 28.28 o -7 4 -6 706.77 702.96 41.51 o 7 -4 7 116.78 120.62 11.62 o 7 -4 7 116.78 135.35 8.72 o 7 -4 8 146.83 156.60 12.39 o 7 -4 8 146.83 165.57 9.23 o 7 -4 9 51.88 56.99 8.67 o 7 -4 10 323.55 401.90 19.10 o 7 -5 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270.55 12.43 o 24 2 -2 21.25 21.64 4.29 o 24 1 -7 50.24 53.45 5.17 o 24 1 -7 50.24 75.70 7.59 o 24 1 -6 380.14 473.51 21.23 o 24 1 -5 68.84 76.89 9.17 o 24 1 -4 560.70 553.18 24.78 o 24 1 -3 169.54 166.27 12.30 o 24 0 -6 59.65 129.16 9.84 o 24 0 -4 9.26 15.03 6.46 o 24 0 -2 56.64 51.47 7.98 o 24 0 0 59.47 44.74 6.92 o 24 -1 -7 50.24 59.37 5.29 o 24 -1 -6 380.14 454.11 17.69 o 24 -1 -5 68.84 63.74 6.59 o 24 -1 -4 560.70 628.75 25.38 o 24 -1 -3 169.54 179.96 11.39 o 24 -1 -2 35.12 48.73 6.87 o 24 -1 -1 25.06 28.66 6.08 o 24 -1 0 66.21 107.69 8.67 o 24 -2 -7 231.34 235.05 10.13 o 24 -2 -6 62.05 74.61 5.72 o 24 -2 -5 250.63 234.79 10.73 o 24 -2 -4 223.34 230.44 10.75 o 25 1 -5 220.34 218.41 12.34 o 25 1 -4 149.41 190.73 11.75 o 25 1 -3 87.13 79.96 8.24 o 25 1 -2 176.34 165.71 10.96 o 25 0 -6 813.12 913.67 32.65 o 25 0 -6 813.12 859.22 30.16 o 25 0 -4 311.06 312.64 15.14 o 25 -1 -6 0.99 12.49 3.18 o 25 -1 -5 220.34 187.40 9.24 o 25 -1 -3 87.13 72.34 6.35 o 25 -1 -2 176.34 169.14 9.72 o