#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2203949.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_2203949_Fobs loop_ _publ_author_name 'Khan, Muhammad S.' 'Ahrens, Birte' 'Raithby, Paul R.' 'Teat, Simon J.' _publ_section_title ; 2,6-Bis(trimethylsilylethynyl)dithieno[3,2-b:2',3'-d]thiophene ; _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1226 _journal_page_last o1228 _journal_volume 60 _journal_year 2004 _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 92.510 _cell_angle_gamma 90.000 _cell_length_a 6.1911 _cell_length_b 28.6715 _cell_length_c 12.0659 _exptl_crystal_F_000 816.00 _reflns_d_resolution_high 0.8999 _[local]_cod_data_source_file su6115Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' bath17 in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 146.26 _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 3827.85 4518.27 197.06 o 4 0 0 310.64 354.45 46.57 o 6 0 0 6.47 -1.22 35.86 o 2 1 0 7276.54 7539.45 263.57 o 3 1 0 1481.99 1417.00 70.63 o 4 1 0 95.42 115.19 25.27 o 5 1 0 5603.31 5772.32 185.72 o 6 1 0 529.29 574.37 46.98 o 2 2 0 5245.12 5636.49 168.68 o 3 2 0 402.06 445.50 35.96 o 4 2 0 542.42 508.63 35.02 o 5 2 0 6418.98 6697.12 210.72 o 6 2 0 1.72 10.75 31.91 o 1 3 0 66.53 108.57 43.00 o 2 3 0 711.28 706.92 39.21 o 3 3 0 507.53 580.57 54.16 o 4 3 0 188.15 207.91 24.68 o 5 3 0 736.15 839.16 46.99 o 6 3 0 11.65 14.85 21.15 o 0 4 0 49.49 85.58 53.66 o 1 4 0 2623.14 2789.61 115.69 o 2 4 0 1781.79 1936.68 56.49 o 3 4 0 193.56 220.66 42.88 o 4 4 0 605.00 608.35 40.42 o 5 4 0 2011.38 1903.56 65.90 o 6 4 0 54.47 45.49 14.93 o 1 5 0 18.84 38.88 56.26 o 2 5 0 1073.15 1172.54 44.53 o 3 5 0 254.14 347.89 33.97 o 4 5 0 577.20 617.99 33.43 o 5 5 0 128.78 120.46 18.97 o 6 5 0 64.14 58.44 14.84 o 0 6 0 5610.51 5262.46 144.38 o 1 6 0 510.07 574.42 46.11 o 2 6 0 4.38 7.33 46.09 o 3 6 0 7508.03 7905.82 180.34 o 4 6 0 10.62 7.32 25.61 o 5 6 0 710.70 637.92 34.33 o 6 6 0 1239.24 1215.04 63.26 o 1 7 0 2859.91 2633.94 83.25 o 2 7 0 0.69 -1.43 41.61 o 3 7 0 2323.28 2567.05 90.78 o 4 7 0 0.14 34.47 32.79 o 5 7 0 223.03 260.78 35.12 o 6 7 0 322.91 316.62 27.51 o 0 8 0 1401.06 1302.81 56.73 o 1 8 0 7202.72 6921.37 160.64 o 2 8 0 3647.13 3703.87 84.34 o 3 8 0 1572.80 1663.79 58.95 o 4 8 0 10.25 34.00 26.93 o 5 8 0 373.47 349.93 55.35 o 6 8 0 558.25 588.40 40.94 o 1 9 0 5167.29 5562.72 135.69 o 2 9 0 3745.89 3636.79 113.34 o 3 9 0 613.19 566.63 30.64 o 4 9 0 2172.17 2202.28 71.24 o 5 9 0 28.28 69.62 46.79 o 6 9 0 125.88 102.78 17.58 o 0 10 0 6366.01 6345.40 172.59 o 1 10 0 1941.28 1868.73 67.97 o 2 10 0 2190.15 2376.12 91.09 o 3 10 0 1.08 21.71 71.10 o 4 10 0 4320.58 4232.67 152.88 o 5 10 0 349.58 377.54 41.53 o 6 10 0 0.08 18.91 27.72 o 1 11 0 148.09 197.45 51.38 o 2 11 0 6.33 4.92 91.00 o 3 11 0 1184.94 1229.92 44.43 o 4 11 0 2129.24 1948.60 89.61 o 5 11 0 926.34 873.92 94.12 o 6 11 0 0.07 16.75 22.08 o 0 12 0 3421.50 3198.48 105.47 o 1 12 0 1445.67 1420.95 54.12 o 2 12 0 307.69 356.81 51.96 o 3 12 0 7035.09 7257.61 236.43 o 4 12 0 2159.15 1931.99 90.02 o 5 12 0 317.62 317.26 39.67 o 6 12 0 281.82 264.05 24.70 o 1 13 0 2459.14 2277.88 66.44 o 2 13 0 2989.43 2787.42 94.16 o 3 13 0 2714.34 2829.00 94.61 o 4 13 0 505.56 454.97 47.63 o 5 13 0 49.27 51.19 39.51 o 6 13 0 46.89 49.85 14.00 o 0 14 0 3.53 14.35 75.70 o 1 14 0 2021.95 1855.05 93.93 o 2 14 0 1578.23 1534.82 67.49 o 3 14 0 570.01 523.18 40.13 o 4 14 0 1176.85 1159.03 69.55 o 5 14 0 330.51 311.97 33.72 o 6 14 0 242.47 223.33 21.78 o 1 15 0 19.87 36.28 38.04 o 2 15 0 83.61 151.58 54.08 o 3 15 0 69.38 104.49 28.90 o 4 15 0 83.13 121.28 70.18 o 5 15 0 28.21 47.97 53.22 o 6 15 0 13.92 31.82 22.55 o 0 16 0 58.22 90.97 49.47 o 1 16 0 1253.56 1224.36 40.94 o 2 16 0 2504.14 2460.83 78.26 o 3 16 0 663.55 661.25 45.65 o 4 16 0 422.40 414.10 50.16 o 5 16 0 61.62 58.34 22.31 o 1 17 0 2365.75 2160.94 117.68 o 2 17 0 134.00 163.49 32.76 o 3 17 0 229.87 257.37 31.76 o 4 17 0 1.82 9.97 59.99 o 5 17 0 189.54 169.83 25.79 o 0 18 0 610.78 548.74 58.22 o 1 18 0 706.85 662.93 34.04 o 2 18 0 2452.86 2317.15 76.48 o 3 18 0 666.73 586.13 41.02 o 4 18 0 196.37 186.79 37.68 o 5 18 0 192.68 189.97 23.72 o 1 19 0 142.35 144.98 17.84 o 2 19 0 672.11 662.78 42.23 o 3 19 0 1191.51 1065.69 91.72 o 4 19 0 807.36 784.80 56.28 o 5 19 0 35.53 41.06 29.11 o 0 20 0 25.48 14.29 17.98 o 1 20 0 133.47 138.28 18.04 o 2 20 0 12.05 42.70 42.01 o 3 20 0 897.14 839.21 50.14 o 4 20 0 1723.24 1761.22 95.15 o 5 20 0 450.20 416.10 33.61 o 1 21 0 7.62 12.49 18.39 o 2 21 0 1040.96 960.83 55.14 o 3 21 0 551.31 529.67 38.57 o 4 21 0 1902.91 1984.02 96.22 o 5 21 0 218.63 202.48 32.86 o 0 22 0 5422.35 4633.55 332.12 o 1 22 0 4308.11 4090.33 124.65 o 2 22 0 346.32 340.22 36.76 o 3 22 0 431.13 443.03 34.55 o 4 22 0 110.07 150.76 19.99 o 1 23 0 1000.48 1002.27 55.67 o 2 23 0 394.83 411.57 36.38 o 3 23 0 561.19 542.69 59.76 o 4 23 0 1233.68 1210.51 53.54 o 0 24 0 740.93 748.86 112.35 o 1 24 0 1136.70 1061.42 47.89 o 2 24 0 690.01 692.64 36.06 o 3 24 0 292.18 327.63 26.00 o 4 24 0 216.00 224.15 26.73 o 1 25 0 784.90 665.64 48.56 o 2 25 0 5.34 16.24 48.47 o 3 25 0 112.40 93.42 29.08 o 4 25 0 33.50 30.20 20.18 o 0 26 0 412.51 500.92 62.57 o 1 26 0 78.81 128.07 26.74 o 2 26 0 65.25 52.09 14.39 o 3 26 0 262.66 272.77 22.33 o 1 27 0 339.28 338.66 43.64 o 2 27 0 24.88 20.70 29.99 o 3 27 0 111.32 176.95 53.71 o 0 28 0 496.88 460.74 78.66 o 1 28 0 77.07 125.39 25.40 o 2 28 0 113.23 113.86 34.56 o 3 28 0 136.43 165.41 28.06 o 1 29 0 0.25 161.28 90.16 o 2 29 0 1186.72 1335.42 62.09 o 0 30 0 3003.04 3071.73 198.21 o 1 30 0 336.53 464.52 90.38 o 2 30 0 1273.47 1392.54 60.57 o 1 31 0 430.45 493.82 36.38 o -5 0 1 3699.96 3703.64 180.75 o -3 0 1 4936.27 5130.13 229.09 o -1 0 1 228.34 235.99 56.47 o 1 0 1 343.57 476.53 59.68 o 3 0 1 0.10 62.80 139.30 o 5 0 1 3976.20 4308.37 209.53 o -6 1 1 379.41 354.36 26.35 o -5 1 1 492.44 604.01 36.00 o -4 1 1 711.08 803.14 42.40 o -3 1 1 1213.76 1309.10 64.90 o -2 1 1 1329.08 1382.96 72.77 o -1 1 1 7027.91 6542.28 266.17 o 1 1 1 3722.53 4515.66 135.43 o 2 1 1 1360.35 1592.77 69.25 o 3 1 1 1516.17 1611.57 78.02 o 4 1 1 227.25 302.49 56.79 o 5 1 1 214.96 157.56 33.40 o 6 1 1 147.99 154.22 29.77 o -6 2 1 757.79 704.69 38.87 o -5 2 1 382.86 399.32 28.00 o -4 2 1 156.20 183.50 19.25 o -3 2 1 630.35 935.79 56.49 o -2 2 1 1469.45 1441.99 78.59 o -1 2 1 7571.58 7265.63 251.80 o 0 2 1 138.79 143.90 21.48 o 1 2 1 406.37 444.93 49.37 o 2 2 1 4374.00 4505.33 187.45 o 3 2 1 2459.16 2736.67 104.89 o 4 2 1 152.99 157.88 34.54 o 5 2 1 3107.93 2976.85 177.67 o 6 2 1 334.18 351.21 21.55 o -6 3 1 208.25 184.73 33.59 o -5 3 1 1357.65 1291.26 58.38 o -4 3 1 11.05 -1.06 14.80 o -3 3 1 0.25 26.29 38.68 o -2 3 1 1048.83 989.59 74.22 o -1 3 1 2277.63 2203.43 54.24 o 0 3 1 0.81 -0.10 32.51 o 1 3 1 8802.61 9038.84 264.33 o 2 3 1 2316.16 2591.17 78.08 o 3 3 1 472.55 417.33 52.95 o 4 3 1 923.57 973.56 55.35 o 5 3 1 149.12 170.30 23.89 o 6 3 1 221.17 207.80 17.95 o -6 4 1 428.37 381.14 28.14 o -5 4 1 115.04 136.77 47.30 o -4 4 1 6.71 2.66 15.90 o -3 4 1 336.52 379.78 34.92 o -2 4 1 2415.50 2418.59 92.81 o -1 4 1 9802.65 9526.74 284.17 o 0 4 1 1527.65 1632.28 46.43 o 1 4 1 997.73 1126.93 49.19 o 2 4 1 1223.31 1503.63 86.81 o 3 4 1 1489.26 1519.35 61.24 o 4 4 1 1730.72 1724.58 62.30 o 5 4 1 1177.51 1270.34 53.39 o 6 4 1 92.89 83.48 16.95 o -6 5 1 540.08 500.15 33.13 o -5 5 1 902.26 918.85 40.64 o -4 5 1 106.63 118.46 13.94 o -3 5 1 2245.86 2391.44 70.84 o -2 5 1 32.03 41.17 41.90 o -1 5 1 3164.68 3408.17 91.02 o 0 5 1 3163.65 2969.63 79.56 o 1 5 1 1997.37 2038.92 52.86 o 2 5 1 1612.98 1782.69 61.76 o 3 5 1 5314.97 5648.52 148.98 o 4 5 1 1190.96 1308.79 166.01 o 5 5 1 2035.60 2088.03 81.62 o 6 5 1 1.48 18.66 23.89 o -6 6 1 157.57 157.43 25.53 o -5 6 1 513.87 563.55 29.51 o -4 6 1 1963.10 2015.59 59.23 o -3 6 1 14.01 43.80 35.73 o -2 6 1 6425.19 6876.23 140.67 o -1 6 1 5162.07 4619.89 170.60 o 0 6 1 10107.07 9160.38 209.72 o 1 6 1 1442.69 1530.38 57.55 o 2 6 1 872.96 1039.42 48.53 o 3 6 1 3572.70 4038.54 116.07 o 4 6 1 18.36 26.34 38.46 o 5 6 1 476.56 492.96 32.45 o 6 6 1 101.62 116.77 22.55 o -6 7 1 1391.88 1301.64 64.05 o -5 7 1 770.01 716.06 49.15 o -4 7 1 978.52 981.81 36.17 o -3 7 1 7172.52 7925.01 180.33 o -2 7 1 12028.53 12411.36 241.70 o -1 7 1 188.90 261.81 24.81 o 0 7 1 437.58 453.11 35.48 o 1 7 1 2155.70 1921.69 62.96 o 2 7 1 2070.13 2336.34 74.75 o 3 7 1 3131.83 3466.83 100.34 o 4 7 1 15.67 22.46 33.22 o 5 7 1 4.75 20.99 48.30 o 6 7 1 40.58 46.42 15.36 o -6 8 1 80.47 105.37 34.60 o -5 8 1 10.45 45.57 36.83 o -4 8 1 1226.28 1239.74 47.59 o -3 8 1 3727.11 4149.40 109.41 o -2 8 1 1774.85 1987.23 74.35 o -1 8 1 279.51 281.25 25.53 o 0 8 1 7.89 6.20 53.75 o 1 8 1 2894.41 2916.53 83.19 o 2 8 1 760.05 999.55 88.12 o 3 8 1 1665.72 1670.70 81.92 o 4 8 1 59.23 105.78 19.45 o 5 8 1 1760.22 1617.67 81.39 o 6 8 1 1022.67 996.94 57.28 o -6 9 1 22.06 51.17 21.65 o -5 9 1 3189.75 3056.64 162.26 o -4 9 1 1160.97 1115.85 43.78 o -3 9 1 2144.80 2483.06 70.06 o -2 9 1 1707.70 2092.49 60.81 o -1 9 1 2.20 35.38 39.30 o 0 9 1 47.88 111.46 56.76 o 1 9 1 719.91 782.72 48.63 o 2 9 1 111.39 225.23 33.15 o 3 9 1 551.30 590.50 38.17 o 4 9 1 475.85 533.63 58.34 o 5 9 1 41.84 38.16 51.08 o 6 9 1 1994.98 1855.21 87.35 o -6 10 1 175.82 158.44 18.01 o -5 10 1 395.71 378.40 38.47 o -4 10 1 79.51 117.22 57.28 o -3 10 1 1.42 -0.92 21.51 o -2 10 1 4595.79 4840.90 183.95 o -1 10 1 165.37 193.42 27.48 o 0 10 1 400.06 366.15 35.61 o 1 10 1 2179.60 2154.72 109.53 o 2 10 1 154.97 299.37 66.92 o 3 10 1 11.12 27.72 43.79 o 4 10 1 2813.24 2679.50 143.40 o 5 10 1 124.45 138.28 33.87 o 6 10 1 8.67 -16.31 28.57 o -6 11 1 56.17 54.13 17.31 o -5 11 1 19.71 38.52 32.80 o -4 11 1 1109.07 1185.67 67.65 o -3 11 1 2224.08 2557.05 64.09 o -2 11 1 382.60 398.94 50.02 o -1 11 1 336.39 377.63 33.12 o 0 11 1 10081.32 8993.48 167.50 o 1 11 1 2591.11 2372.59 104.77 o 2 11 1 5615.56 5685.42 159.82 o 3 11 1 6.26 67.90 34.52 o 4 11 1 22.88 77.51 68.17 o 5 11 1 118.97 85.30 29.75 o 6 11 1 22.50 29.63 28.80 o -6 12 1 57.28 42.57 13.73 o -5 12 1 183.16 167.28 24.77 o -4 12 1 63.79 114.76 59.62 o -3 12 1 3026.63 3163.50 94.44 o -2 12 1 277.92 364.23 45.24 o -1 12 1 825.55 866.74 43.63 o 0 12 1 1.51 8.18 45.05 o 1 12 1 159.60 203.50 29.63 o 2 12 1 4294.00 4157.78 125.87 o 3 12 1 426.11 432.24 50.77 o 4 12 1 10.21 18.45 72.49 o 5 12 1 214.69 192.12 34.85 o 6 12 1 507.74 455.09 36.99 o -6 13 1 1067.00 914.66 63.35 o -5 13 1 1567.02 1479.83 89.84 o -4 13 1 132.72 153.90 38.22 o -3 13 1 902.75 908.42 45.08 o -2 13 1 1333.51 1224.62 58.31 o -1 13 1 321.64 332.00 34.90 o 0 13 1 97.63 161.96 32.18 o 1 13 1 480.40 429.51 26.88 o 2 13 1 2042.43 2063.67 72.83 o 3 13 1 1535.10 1557.60 80.06 o 4 13 1 146.49 194.17 57.98 o 5 13 1 1191.20 1040.00 62.99 o 6 13 1 41.16 52.99 23.15 o -6 14 1 136.54 115.26 25.49 o -5 14 1 71.91 92.17 21.51 o -4 14 1 311.33 428.98 48.24 o -3 14 1 181.31 205.72 30.23 o -2 14 1 743.56 613.12 47.13 o -1 14 1 890.37 844.50 36.58 o 0 14 1 1348.27 1282.60 44.85 o 1 14 1 2014.59 2056.24 75.43 o 2 14 1 4129.27 4162.30 112.69 o 3 14 1 671.34 706.86 59.57 o 4 14 1 767.94 714.23 59.59 o 5 14 1 60.22 74.38 42.25 o 6 14 1 11.81 7.33 28.59 o -6 15 1 246.79 192.79 21.01 o -5 15 1 125.68 130.39 21.18 o -4 15 1 822.54 782.63 70.64 o -3 15 1 3.59 18.08 61.56 o -2 15 1 4044.53 4016.37 124.74 o -1 15 1 22.84 58.58 38.03 o 0 15 1 423.43 379.71 27.62 o 1 15 1 0.10 16.85 16.74 o 2 15 1 669.47 667.86 49.94 o 3 15 1 124.60 167.31 30.61 o 4 15 1 395.41 392.64 50.99 o 5 15 1 173.35 171.10 26.88 o 6 15 1 196.05 203.04 22.28 o -5 16 1 101.28 82.71 18.08 o -4 16 1 367.64 369.08 43.72 o -3 16 1 0.64 27.77 46.05 o -2 16 1 100.33 140.86 34.09 o -1 16 1 2505.60 2439.56 60.02 o 0 16 1 3132.59 3167.64 73.21 o 1 16 1 0.48 5.53 17.62 o 2 16 1 568.21 558.95 40.66 o 3 16 1 150.90 163.68 27.23 o 4 16 1 141.45 165.99 43.27 o 5 16 1 4.53 33.29 29.52 o -5 17 1 46.98 80.63 27.16 o -4 17 1 0.53 -1.34 68.17 o -3 17 1 426.72 434.53 39.80 o -2 17 1 3.84 -4.75 28.78 o -1 17 1 219.83 332.23 33.49 o 0 17 1 2387.74 2182.46 61.86 o 1 17 1 162.04 111.99 44.78 o 2 17 1 245.04 288.64 34.48 o 3 17 1 1396.01 1344.50 62.00 o 4 17 1 681.48 672.34 58.10 o 5 17 1 1942.96 1630.29 81.53 o -5 18 1 38.54 64.80 16.91 o -4 18 1 6.06 32.85 41.62 o -3 18 1 278.99 279.20 35.49 o -2 18 1 481.28 455.64 32.09 o -1 18 1 6222.02 5919.24 165.48 o 0 18 1 6.14 -1.49 16.47 o 1 18 1 29.02 31.51 45.28 o 2 18 1 4817.40 4599.45 124.11 o 3 18 1 2080.19 1786.52 100.83 o 4 18 1 47.73 80.42 63.40 o 5 18 1 372.90 318.16 44.84 o -5 19 1 5.09 -3.26 25.53 o -4 19 1 281.16 312.50 26.04 o -3 19 1 1328.04 1221.41 60.54 o -2 19 1 432.43 487.64 42.91 o -1 19 1 44.49 69.20 17.50 o 0 19 1 1440.53 1356.15 49.27 o 1 19 1 2497.17 2282.40 77.38 o 2 19 1 1986.79 2052.38 76.32 o 3 19 1 234.61 245.95 29.10 o 4 19 1 10.26 35.66 55.78 o 5 19 1 181.72 221.06 26.71 o -5 20 1 8.16 0.28 25.57 o -4 20 1 142.05 172.31 19.16 o -3 20 1 2416.64 2450.52 91.94 o -2 20 1 307.46 320.92 33.43 o -1 20 1 151.49 143.25 29.31 o 0 20 1 118.13 124.40 15.82 o 1 20 1 7.51 0.49 43.96 o 2 20 1 487.72 498.98 40.05 o 3 20 1 4.42 30.44 35.60 o 4 20 1 1062.80 990.51 65.94 o 5 20 1 31.19 37.68 26.71 o -5 21 1 446.12 450.23 45.57 o -4 21 1 64.16 63.65 24.95 o -3 21 1 655.22 660.82 42.46 o -2 21 1 785.23 812.92 42.64 o -1 21 1 641.95 625.62 37.59 o 0 21 1 1.60 10.19 15.93 o 1 21 1 63.95 100.49 21.32 o 2 21 1 779.98 814.82 46.42 o 3 21 1 100.27 120.71 23.33 o 4 21 1 53.02 98.20 51.53 o 5 21 1 31.73 44.30 25.14 o -4 22 1 910.44 884.36 42.43 o -3 22 1 327.68 347.95 28.55 o -2 22 1 80.52 85.38 16.91 o -1 22 1 12.10 3.43 22.18 o 0 22 1 464.12 397.62 37.48 o 1 22 1 1325.71 1242.58 51.90 o 2 22 1 0.01 -3.16 39.83 o 3 22 1 171.88 196.55 25.05 o 4 22 1 213.16 152.86 29.95 o -4 23 1 13.97 52.92 24.58 o -3 23 1 2686.94 2780.94 97.95 o -2 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