#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/39/2203948.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_2203948_Fobs loop_ _publ_author_name 'Khan, Muhammad S.' 'Al-Naamani, Ruqaya S.' 'Ahrens, Birte' 'Raithby, Paul R.' _publ_section_title ; 2,5-Bis(trimethylsilylethynyl)thieno[3,2-b]thiophene ; _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1202 _journal_page_last o1203 _journal_volume 60 _journal_year 2004 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 108.220 _cell_angle_gamma 90.000 _cell_length_a 15.1733 _cell_length_b 5.7317 _cell_length_c 10.9836 _exptl_crystal_F_000 352.00 _reflns_d_resolution_high 0.8393 _[local]_cod_data_source_file su6114Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' k00prr5' _shelx_refln_list_code 4 _shelx_f_calc_maximum 122.17 _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+1/2, -z+1/2' '-x, -y, -z' 'x, -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 3 0 0 5703.02 5454.71 131.68 o 4 0 0 215.44 219.22 5.75 o 5 0 0 36.81 37.26 1.88 o 6 0 0 1070.63 1164.69 26.44 o 7 0 0 1113.84 1086.68 28.09 o 8 0 0 1256.85 1142.30 28.81 o 9 0 0 28.35 37.52 3.08 o 10 0 0 1.08 0.38 2.67 o 11 0 0 662.48 664.35 23.96 o 12 0 0 526.00 574.70 22.31 o 13 0 0 466.29 482.99 23.85 o 14 0 0 381.00 383.12 22.76 o 15 0 0 386.63 455.27 22.35 o 16 0 0 828.10 889.54 73.99 o 17 0 0 46.41 48.94 9.76 o 1 1 0 4.06 1.74 1.86 o 2 1 0 2700.67 2958.94 68.73 o 3 1 0 386.30 495.38 10.78 o 4 1 0 528.22 461.70 9.96 o 5 1 0 410.97 359.83 8.56 o 6 1 0 2.66 0.29 1.08 o 7 1 0 219.89 211.46 8.11 o 8 1 0 95.09 118.15 3.20 o 9 1 0 0.69 -0.18 1.85 o 10 1 0 75.82 74.50 3.89 o 11 1 0 160.24 166.57 5.71 o 12 1 0 476.56 463.95 11.87 o 13 1 0 21.27 18.92 2.10 o 14 1 0 120.35 109.49 6.38 o 15 1 0 45.51 45.89 5.95 o 16 1 0 22.94 22.00 5.84 o 0 2 0 79.23 171.11 6.57 o 1 2 0 107.39 67.26 2.05 o 2 2 0 204.63 191.96 4.13 o 3 2 0 2142.57 2269.41 52.77 o 4 2 0 343.69 410.93 8.88 o 5 2 0 501.17 427.37 8.77 o 6 2 0 839.47 966.79 19.17 o 7 2 0 27.52 16.36 2.05 o 8 2 0 880.70 811.88 17.55 o 9 2 0 83.12 89.70 4.38 o 10 2 0 167.76 172.08 5.15 o 11 2 0 676.22 703.73 16.31 o 12 2 0 4.05 5.41 2.46 o 13 2 0 40.15 32.54 5.14 o 14 2 0 2.64 1.28 3.81 o 15 2 0 42.03 40.59 7.32 o 16 2 0 81.80 80.36 11.64 o 1 3 0 659.58 638.02 11.47 o 2 3 0 441.99 490.03 20.36 o 3 3 0 1053.39 1134.53 26.18 o 4 3 0 3874.35 3968.04 75.44 o 5 3 0 2.95 2.62 2.08 o 6 3 0 0.22 -0.66 1.71 o 7 3 0 2491.28 2544.84 73.12 o 8 3 0 205.38 203.05 6.83 o 9 3 0 1209.35 1245.32 37.56 o 10 3 0 12.18 3.75 2.38 o 11 3 0 417.88 415.31 14.04 o 12 3 0 467.29 471.98 20.52 o 13 3 0 69.45 60.13 7.16 o 14 3 0 148.87 178.09 16.21 o 15 3 0 180.15 177.50 16.96 o 0 4 0 44.10 39.92 2.93 o 1 4 0 12.75 8.23 1.88 o 2 4 0 14.54 16.34 4.13 o 3 4 0 64.20 66.77 3.12 o 4 4 0 15.97 18.12 2.18 o 5 4 0 9.17 10.23 2.46 o 6 4 0 5.64 4.29 2.23 o 7 4 0 0.47 2.27 4.51 o 8 4 0 23.79 20.13 5.09 o 9 4 0 17.63 17.14 4.11 o 10 4 0 1.30 3.71 3.44 o 11 4 0 14.70 14.12 5.27 o 12 4 0 11.12 11.92 5.64 o 13 4 0 29.55 40.77 7.16 o 1 5 0 696.90 712.12 19.64 o 2 5 0 124.12 122.02 5.15 o 3 5 0 46.52 42.40 3.27 o 4 5 0 550.45 529.05 19.79 o 5 5 0 0.47 0.85 2.28 o 6 5 0 18.86 15.88 3.08 o 7 5 0 102.04 87.21 7.38 o 8 5 0 0.40 -2.28 6.09 o 9 5 0 6.97 6.05 5.27 o 10 5 0 88.09 68.58 14.80 o 11 5 0 11.87 16.97 6.22 o 0 6 0 895.78 890.71 69.41 o 1 6 0 109.23 122.89 11.15 o 2 6 0 8.89 18.03 5.60 o 3 6 0 382.63 348.31 22.42 o 4 6 0 52.53 41.65 6.50 o 5 6 0 58.89 44.96 11.68 o 6 6 0 3.19 5.72 11.61 o 7 6 0 83.07 89.28 9.83 o 8 6 0 231.13 254.78 21.24 o -17 1 1 163.40 156.91 30.70 o -16 1 1 307.50 315.76 18.01 o -15 1 1 0.02 -2.51 2.51 o -14 1 1 732.31 727.77 24.75 o -13 1 1 863.74 874.48 23.65 o -12 1 1 143.79 143.42 5.06 o -11 1 1 245.58 249.46 7.93 o -10 1 1 594.77 605.24 16.72 o -9 1 1 449.22 404.02 9.39 o -8 1 1 122.37 100.57 2.81 o -7 1 1 7.82 16.56 3.27 o -6 1 1 827.75 729.46 13.32 o -5 1 1 1709.87 1645.31 31.72 o -4 1 1 33.48 35.23 7.17 o -3 1 1 477.22 417.21 7.21 o -2 1 1 166.10 134.30 2.54 o -1 1 1 8625.02 8305.61 170.74 o 0 1 1 475.56 445.11 11.18 o 1 1 1 155.39 140.20 4.17 o 2 1 1 14926.66 14638.67 345.85 o 3 1 1 2621.97 2553.97 53.53 o 4 1 1 155.37 125.05 3.07 o 5 1 1 2070.65 2058.36 43.46 o 6 1 1 165.82 158.40 5.13 o 7 1 1 289.79 262.07 5.79 o 8 1 1 82.70 96.89 6.38 o 9 1 1 16.03 10.00 2.40 o 10 1 1 1061.08 1040.31 27.83 o 11 1 1 14.01 15.33 5.30 o 12 1 1 4.46 4.30 1.10 o 13 1 1 755.34 768.63 32.43 o 14 1 1 1.81 7.69 6.40 o 15 1 1 175.16 164.43 16.83 o 16 1 1 29.48 29.19 6.96 o -16 2 1 0.98 6.78 5.94 o -15 2 1 0.24 -0.72 4.84 o -14 2 1 44.89 45.05 13.58 o -13 2 1 108.73 102.34 5.81 o -12 2 1 261.76 272.37 11.14 o -11 2 1 102.21 97.73 3.95 o -10 2 1 1313.42 1367.23 28.92 o -9 2 1 1044.81 1055.83 23.99 o -8 2 1 53.57 62.28 2.70 o -7 2 1 204.73 205.03 5.45 o -6 2 1 193.57 182.29 4.61 o -5 2 1 2976.95 3158.08 57.74 o -4 2 1 338.02 331.52 6.73 o -3 2 1 40.57 62.57 1.98 o -2 2 1 2042.71 1960.02 43.45 o -1 2 1 821.89 771.80 16.90 o 0 2 1 1240.85 1301.21 24.79 o 1 2 1 471.31 453.28 8.33 o 2 2 1 20.17 25.86 5.11 o 3 2 1 73.33 53.93 2.42 o 4 2 1 110.72 125.29 4.25 o 5 2 1 46.21 52.63 2.68 o 6 2 1 3041.83 3047.02 59.73 o 7 2 1 564.94 579.36 15.85 o 8 2 1 102.23 99.60 3.95 o 9 2 1 777.75 764.69 20.58 o 10 2 1 3.14 -0.89 2.13 o 11 2 1 565.33 602.19 14.39 o 12 2 1 19.09 23.81 4.12 o 13 2 1 230.93 218.95 25.73 o 14 2 1 229.36 235.53 15.40 o 15 2 1 22.33 28.07 6.69 o -15 3 1 3.29 8.68 4.63 o -14 3 1 1.69 0.30 5.49 o -13 3 1 43.94 47.93 6.72 o -12 3 1 20.95 21.86 2.31 o -11 3 1 15.24 12.07 1.66 o -10 3 1 30.06 29.63 2.11 o -9 3 1 295.37 291.23 8.92 o -8 3 1 343.85 359.60 8.06 o -7 3 1 0.93 0.85 2.05 o -6 3 1 606.96 625.20 14.20 o -5 3 1 54.47 64.23 8.62 o -4 3 1 478.85 517.64 10.86 o -3 3 1 145.61 143.32 3.47 o -2 3 1 34.31 28.81 1.80 o -1 3 1 2.60 2.22 0.75 o 0 3 1 13.22 14.26 1.32 o 1 3 1 3.46 5.74 1.35 o 2 3 1 0.51 0.23 1.13 o 3 3 1 31.62 26.86 1.60 o 4 3 1 12.42 11.57 2.22 o 5 3 1 290.23 314.21 8.57 o 6 3 1 177.62 174.12 9.95 o 7 3 1 51.55 53.52 4.36 o 8 3 1 4.87 6.76 2.80 o 9 3 1 112.50 99.69 9.30 o 10 3 1 271.98 283.59 10.74 o 11 3 1 0.52 -2.34 11.27 o 12 3 1 1.34 0.87 2.72 o 13 3 1 11.98 8.06 5.45 o 14 3 1 0.93 1.52 4.94 o -14 4 1 71.68 64.59 32.24 o -13 4 1 189.42 181.26 22.61 o -12 4 1 300.54 307.52 16.88 o -11 4 1 1.09 0.77 7.91 o -10 4 1 284.76 299.70 13.26 o -9 4 1 262.97 255.24 10.84 o -8 4 1 34.16 37.60 4.88 o -7 4 1 739.37 748.53 20.12 o -6 4 1 561.12 537.04 24.39 o -5 4 1 733.16 763.99 34.27 o -4 4 1 227.20 222.17 6.25 o -3 4 1 37.25 39.43 4.38 o -2 4 1 2246.86 2293.17 61.26 o -1 4 1 988.56 1026.21 22.35 o 0 4 1 33.35 24.41 1.92 o 1 4 1 740.53 740.02 17.06 o 2 4 1 337.11 340.04 9.46 o 3 4 1 913.85 900.20 23.43 o 4 4 1 12.90 9.35 1.88 o 5 4 1 60.72 56.38 7.08 o 6 4 1 1178.32 1204.72 30.03 o 7 4 1 9.76 3.36 2.91 o 8 4 1 22.49 22.26 4.52 o 9 4 1 421.13 444.77 19.77 o 10 4 1 44.14 44.55 7.02 o 11 4 1 52.76 45.13 8.81 o 12 4 1 20.37 17.82 7.29 o 13 4 1 27.99 24.39 7.14 o -12 5 1 12.87 16.75 7.20 o -11 5 1 74.68 70.52 8.57 o -10 5 1 143.09 137.98 12.99 o -9 5 1 56.35 45.52 7.98 o -8 5 1 110.30 127.18 16.04 o -7 5 1 48.11 39.12 4.19 o -6 5 1 84.57 86.53 5.57 o -5 5 1 28.98 26.39 6.55 o -4 5 1 32.18 29.22 3.76 o -3 5 1 66.16 61.59 3.34 o -2 5 1 2.82 3.76 2.63 o -1 5 1 328.76 351.20 13.07 o 0 5 1 98.66 97.31 4.21 o 1 5 1 2.29 2.97 1.46 o 2 5 1 560.14 576.54 18.63 o 3 5 1 289.54 293.08 17.50 o 4 5 1 5.08 10.93 4.49 o 5 5 1 210.70 204.34 10.15 o 6 5 1 90.48 86.80 6.63 o 7 5 1 5.92 -0.16 6.35 o 8 5 1 8.37 11.79 8.84 o 9 5 1 231.78 199.59 16.22 o 10 5 1 160.14 163.17 14.10 o 11 5 1 0.02 -6.81 7.14 o -8 6 1 11.24 10.43 8.07 o -7 6 1 38.76 38.65 7.67 o -6 6 1 0.38 -2.22 7.47 o -5 6 1 45.42 58.59 11.57 o -4 6 1 28.71 28.21 5.33 o -3 6 1 38.74 42.89 7.10 o -2 6 1 147.62 130.29 11.04 o -1 6 1 42.55 45.74 7.85 o 0 6 1 42.82 49.20 7.62 o 1 6 1 169.35 184.56 13.71 o 2 6 1 0.13 6.35 5.26 o 3 6 1 131.25 127.66 16.64 o 4 6 1 43.61 37.26 7.81 o 5 6 1 3.86 10.14 5.30 o 6 6 1 114.72 107.35 10.36 o 7 6 1 68.38 59.36 10.07 o -17 0 2 187.14 166.60 22.01 o -16 0 2 6.99 4.88 5.63 o -15 0 2 629.47 611.51 32.60 o -14 0 2 1253.03 1275.67 49.84 o -13 0 2 21.93 22.16 3.83 o -12 0 2 872.57 902.31 24.45 o -11 0 2 2445.29 2417.34 66.70 o -10 0 2 139.06 145.76 4.69 o -9 0 2 460.14 511.49 14.01 o -8 0 2 625.29 644.52 14.76 o -7 0 2 550.96 556.26 11.87 o -6 0 2 1374.48 1420.79 30.68 o -5 0 2 15.31 16.86 1.43 o -4 0 2 2363.35 2148.91 41.31 o -3 0 2 6915.90 6344.21 120.41 o -2 0 2 1288.92 1042.44 55.06 o 1 0 2 13918.41 14362.61 464.51 o 2 0 2 6583.73 6780.59 156.39 o 3 0 2 70.52 50.03 2.74 o 4 0 2 727.76 581.20 15.89 o 5 0 2 756.96 641.55 18.67 o 6 0 2 28.78 19.87 2.93 o 7 0 2 1272.49 1224.97 32.56 o 8 0 2 287.53 242.77 10.25 o 9 0 2 425.67 418.80 15.06 o 10 0 2 250.48 253.77 11.12 o 11 0 2 151.42 139.30 7.32 o 12 0 2 636.06 659.36 31.85 o 13 0 2 37.56 36.81 7.51 o 14 0 2 4.30 18.03 8.56 o 15 0 2 530.48 531.85 50.06 o 16 0 2 211.79 187.19 27.57 o -17 1 2 161.11 131.08 11.80 o -16 1 2 0.03 0.62 8.64 o -15 1 2 315.88 329.80 14.74 o -14 1 2 95.56 93.00 4.04 o -13 1 2 65.23 64.64 2.76 o -12 1 2 5.87 8.40 2.82 o -11 1 2 4.23 3.77 2.80 o -10 1 2 24.22 17.03 1.58 o -9 1 2 29.16 19.04 3.02 o -8 1 2 16.89 12.32 1.35 o -7 1 2 789.00 785.03 12.51 o -6 1 2 251.11 290.07 4.87 o -5 1 2 521.95 557.45 10.55 o -4 1 2 4535.44 5062.45 78.81 o -3 1 2 4361.29 4317.74 69.14 o -2 1 2 33.11 20.36 0.87 o -1 1 2 703.53 788.58 20.93 o 0 1 2 52.56 39.68 1.55 o 1 1 2 366.34 373.27 7.67 o 2 1 2 10002.38 10727.76 231.24 o 3 1 2 1305.60 1440.02 28.58 o 4 1 2 398.59 409.64 9.14 o 5 1 2 0.85 4.51 1.33 o 6 1 2 216.28 241.46 6.77 o 7 1 2 5.91 5.37 1.11 o 8 1 2 1230.79 1278.92 26.83 o 9 1 2 270.05 285.95 8.56 o 10 1 2 16.88 13.72 1.11 o 11 1 2 366.39 387.88 12.06 o 12 1 2 2.41 3.59 4.57 o 13 1 2 256.52 236.36 13.31 o 14 1 2 109.31 98.49 11.57 o 15 1 2 90.65 81.91 9.01 o -17 2 2 0.08 3.17 6.93 o -16 2 2 61.65 45.41 6.42 o -15 2 2 2.73 9.94 3.02 o -14 2 2 190.28 183.46 8.50 o -13 2 2 1.03 4.49 1.83 o -12 2 2 287.58 271.93 10.82 o -11 2 2 1261.77 1302.69 24.87 o -10 2 2 101.06 86.14 2.58 o -9 2 2 6.87 6.10 1.45 o -8 2 2 1331.60 1343.50 26.27 o -7 2 2 6.39 0.85 2.07 o -6 2 2 126.37 93.17 5.48 o -5 2 2 24.47 17.77 2.44 o -4 2 2 669.46 627.90 17.93 o -3 2 2 130.54 122.72 2.99 o -2 2 2 36.12 43.73 4.98 o -1 2 2 487.72 537.08 10.58 o 0 2 2 1695.06 1837.09 40.40 o 1 2 2 296.41 272.79 6.56 o 2 2 2 0.03 5.38 1.44 o 3 2 2 204.83 243.10 6.37 o 4 2 2 4732.71 5064.29 97.28 o 5 2 2 1939.58 2054.80 43.47 o 6 2 2 42.27 49.41 2.59 o 7 2 2 560.45 582.33 16.78 o 8 2 2 233.53 215.89 7.77 o 9 2 2 12.73 12.16 3.17 o 10 2 2 13.20 11.29 2.07 o 11 2 2 61.94 57.06 7.10 o 12 2 2 567.03 614.66 26.83 o 13 2 2 121.89 139.71 16.62 o 14 2 2 5.23 3.29 18.95 o 15 2 2 104.98 92.39 10.26 o -16 3 2 155.84 137.57 14.35 o -15 3 2 415.94 445.29 37.11 o -14 3 2 0.25 0.06 4.20 o -13 3 2 34.80 26.34 3.61 o -12 3 2 240.37 245.84 8.56 o -11 3 2 183.08 185.35 5.98 o -10 3 2 862.23 895.99 20.59 o -9 3 2 0.25 1.87 1.13 o -8 3 2 1259.68 1296.88 30.15 o -7 3 2 1705.02 1682.27 36.64 o -6 3 2 155.03 192.17 5.11 o -5 3 2 18.43 7.97 1.71 o -4 3 2 361.44 322.63 13.76 o -3 3 2 679.12 733.15 14.61 o -2 3 2 1079.16 1143.00 19.53 o -1 3 2 326.95 363.50 15.00 o 0 3 2 2426.45 2449.21 56.39 o 1 3 2 1565.60 1509.37 29.99 o 2 3 2 89.95 104.95 2.93 o 3 3 2 538.43 487.73 11.79 o 4 3 2 446.14 428.66 10.17 o 5 3 2 755.80 724.86 20.37 o 6 3 2 20.11 22.46 2.66 o 7 3 2 191.68 189.58 6.75 o 8 3 2 726.86 757.80 23.68 o 9 3 2 233.22 230.79 9.37 o 10 3 2 91.78 86.37 6.37 o 11 3 2 34.32 49.47 6.25 o 12 3 2 39.47 38.32 6.24 o 13 3 2 49.01 49.53 7.80 o 14 3 2 20.03 15.01 6.32 o -14 4 2 0.10 17.69 11.45 o -13 4 2 25.89 21.40 4.46 o -12 4 2 63.60 66.70 5.18 o -11 4 2 185.87 187.89 10.67 o -10 4 2 14.40 15.33 4.40 o -9 4 2 63.96 52.56 3.57 o -8 4 2 190.56 189.12 6.66 o -7 4 2 220.62 209.96 7.66 o -6 4 2 88.20 90.07 3.62 o -5 4 2 199.12 195.36 6.25 o -4 4 2 3.09 3.53 1.74 o -3 4 2 12.92 13.15 1.84 o -2 4 2 106.55 109.93 3.64 o -1 4 2 19.25 21.11 1.95 o 0 4 2 79.92 86.16 3.94 o 1 4 2 138.01 137.51 5.01 o 2 4 2 47.69 44.48 3.10 o 3 4 2 24.07 21.03 2.42 o 4 4 2 467.60 494.56 11.32 o 5 4 2 183.94 197.13 8.39 o 6 4 2 67.82 79.81 4.76 o 7 4 2 8.54 6.76 3.33 o 8 4 2 5.56 11.80 4.43 o 9 4 2 99.55 107.20 24.21 o 10 4 2 19.47 13.58 8.26 o 11 4 2 66.95 66.23 12.88 o 12 4 2 27.72 15.45 8.45 o -12 5 2 117.38 109.58 15.10 o -11 5 2 37.34 31.22 6.77 o -10 5 2 47.44 53.19 7.53 o -9 5 2 23.84 35.89 6.58 o -8 5 2 166.62 151.00 7.83 o -7 5 2 412.44 367.86 16.76 o -6 5 2 2.74 3.26 3.32 o -5 5 2 124.06 117.37 6.31 o -4 5 2 519.47 522.05 17.73 o -3 5 2 202.09 205.66 8.90 o -2 5 2 245.86 253.77 9.28 o -1 5 2 45.00 51.68 3.08 o 0 5 2 675.22 678.40 17.16 o 1 5 2 747.57 757.30 24.52 o 2 5 2 0.34 0.81 2.99 o 3 5 2 282.66 303.26 11.53 o 4 5 2 185.03 175.76 10.60 o 5 5 2 133.72 142.25 6.19 o 6 5 2 1.58 3.65 1.78 o 7 5 2 1.76 3.02 4.57 o 8 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