#------------------------------------------------------------------------------ #$Date: 2011-09-28 14:24:46 +0000 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: svn://cod.ibt.lt/cod/hkl/2/01/47/2014727.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_2014727_Fobs loop_ _publ_author_name 'Sonar, Vijayakumar N.' 'Parkin, Sean' 'Crooks, Peter A.' _publ_section_title ; (Z)-3-(1H-Indol-3-yl)-2-(3-thienyl)acrylonitrile and (Z)-3-[1-(4-tert-butylbenzyl)-1H-indol-3-yl]-2-(3-thienyl)acrylonitrile ; _journal_issue 2 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o78 _journal_page_last o80 _journal_volume 61 _journal_year 2005 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 102.797 _cell_angle_gamma 90.000 _cell_length_a 25.4535 _cell_length_b 6.2152 _cell_length_c 28.1787 _exptl_crystal_F_000 1680.00 _reflns_d_resolution_high .8309 _[local]_cod_data_source_file sk1789IIsup3.hkl _[local]_cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' x04035 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 378.32 _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' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -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 3591.07 3477.28 156.48 o 4 0 0 30477.06 33327.77 1472.24 o 6 0 0 12014.52 13198.91 586.31 o 8 0 0 6861.01 6802.02 303.28 o 10 0 0 1962.69 2160.50 99.40 o 12 0 0 11.14 15.84 8.05 o 14 0 0 7703.33 9336.79 515.22 o 16 0 0 137.27 207.98 15.06 o 18 0 0 1317.08 1401.82 56.33 o 20 0 0 221.24 196.10 14.66 o 22 0 0 1684.50 1752.88 106.00 o 24 0 0 395.73 321.42 38.04 o 26 0 0 1342.12 1199.65 102.03 o 28 0 0 42.60 66.53 16.56 o 1 1 0 21271.69 21109.07 722.97 o 3 1 0 28163.31 28728.03 982.93 o 5 1 0 1248.57 1176.19 41.83 o 7 1 0 30031.21 32535.77 1115.80 o 9 1 0 6.29 17.30 5.54 o 11 1 0 6928.14 7118.20 247.63 o 13 1 0 59.62 205.51 39.20 o 15 1 0 337.21 340.70 19.55 o 17 1 0 2816.08 2584.39 77.30 o 19 1 0 2376.81 2286.31 68.47 o 21 1 0 1750.63 1655.92 55.82 o 23 1 0 8.52 20.54 12.54 o 25 1 0 1580.68 1454.74 85.13 o 27 1 0 299.59 281.12 19.77 o 29 1 0 72.93 71.27 14.09 o 0 2 0 926.21 787.71 45.76 o 2 2 0 2883.31 2812.72 108.66 o 4 2 0 522.98 536.55 24.58 o 6 2 0 93.61 155.21 8.91 o 8 2 0 8145.10 8827.61 341.13 o 10 2 0 1028.49 1009.00 45.77 o 12 2 0 1369.53 1249.74 42.61 o 14 2 0 3293.69 3283.48 89.03 o 16 2 0 569.22 528.55 20.60 o 18 2 0 279.81 240.77 20.81 o 20 2 0 4313.38 4121.09 165.28 o 22 2 0 441.65 445.26 21.66 o 24 2 0 603.24 572.17 25.81 o 26 2 0 1110.75 848.37 39.98 o 28 2 0 15.67 15.09 15.19 o 1 3 0 7728.71 7589.95 411.05 o 3 3 0 2191.99 2027.46 112.14 o 5 3 0 24992.98 28725.77 1263.36 o 7 3 0 .79 9.99 6.99 o 9 3 0 16222.30 16941.95 496.41 o 11 3 0 228.87 175.68 11.54 o 13 3 0 457.78 451.50 21.97 o 15 3 0 2919.66 2727.09 96.94 o 17 3 0 1101.20 1151.39 42.86 o 19 3 0 1627.26 1426.94 61.73 o 21 3 0 678.45 672.69 45.22 o 23 3 0 167.40 161.89 16.30 o 25 3 0 1.87 6.48 12.45 o 0 4 0 304.00 284.51 13.30 o 2 4 0 1828.88 1555.42 50.27 o 4 4 0 1619.52 1478.37 43.50 o 6 4 0 6525.71 6194.10 207.30 o 8 4 0 1446.18 1380.19 58.72 o 10 4 0 670.97 670.28 33.10 o 12 4 0 .90 7.91 11.48 o 14 4 0 11.83 9.99 11.90 o 16 4 0 724.28 776.32 44.97 o 18 4 0 6.50 15.09 16.09 o 20 4 0 45.39 23.47 22.84 o 22 4 0 5.74 5.52 13.10 o 24 4 0 27.57 13.21 14.90 o 1 5 0 578.54 463.31 17.31 o 3 5 0 19.84 23.71 5.96 o 5 5 0 464.28 421.87 17.81 o 7 5 0 39.76 55.22 9.79 o 9 5 0 1075.43 1085.90 45.90 o 11 5 0 1317.62 1502.72 60.99 o 13 5 0 380.62 370.59 20.63 o 15 5 0 261.01 259.59 18.49 o 17 5 0 397.56 404.48 21.90 o 19 5 0 7.73 -3.04 22.00 o 21 5 0 62.55 98.73 15.15 o 0 6 0 1910.84 1832.25 86.67 o 2 6 0 93.49 105.74 10.73 o 4 6 0 2128.44 2101.03 174.21 o 6 6 0 63.29 60.38 14.36 o 8 6 0 611.34 710.34 39.18 o 10 6 0 3673.04 3839.74 175.35 o 12 6 0 113.35 107.87 15.74 o 14 6 0 52.15 97.70 16.04 o 16 6 0 64.62 74.43 14.50 o 1 7 0 99.85 106.62 12.65 o 3 7 0 4.22 -.89 11.17 o 5 7 0 512.65 566.17 32.34 o 7 7 0 8.50 7.83 12.49 o 9 7 0 99.39 146.82 15.38 o -29 1 1 92.86 73.30 11.88 o -27 1 1 746.76 680.18 60.62 o -25 1 1 4.71 25.92 18.63 o -23 1 1 276.13 266.14 18.29 o -21 1 1 434.00 423.21 20.19 o -19 1 1 236.33 225.72 25.48 o -17 1 1 1.82 12.68 7.48 o -15 1 1 378.25 392.40 25.37 o -13 1 1 46.33 45.62 6.94 o -11 1 1 2927.95 3199.68 125.01 o -9 1 1 1141.44 1322.69 53.49 o -7 1 1 15.85 34.03 15.49 o -5 1 1 21873.38 22861.43 876.98 o -3 1 1 28197.23 29292.31 1125.09 o -1 1 1 20709.95 20366.60 697.97 o 1 1 1 15839.68 16770.20 574.90 o 3 1 1 1514.14 1718.03 59.91 o 5 1 1 15712.80 16488.50 565.02 o 7 1 1 1845.16 1827.00 64.25 o 9 1 1 1033.51 1070.23 58.89 o 11 1 1 445.68 475.03 34.78 o 13 1 1 2005.08 2249.52 81.66 o 15 1 1 399.69 354.73 14.33 o 17 1 1 259.60 262.54 16.33 o 19 1 1 609.43 612.11 23.38 o 21 1 1 438.94 365.54 18.92 o 23 1 1 93.34 86.85 13.88 o 25 1 1 18.52 36.44 13.34 o 27 1 1 36.44 26.82 15.93 o 29 1 1 519.82 447.58 34.80 o -26 2 1 913.95 865.40 41.09 o -24 2 1 9.63 21.40 10.93 o -22 2 1 653.95 784.71 40.30 o -20 2 1 1841.62 1817.73 74.14 o -18 2 1 .60 8.12 10.75 o -16 2 1 19.13 14.83 8.22 o -14 2 1 134.42 187.37 10.80 o -12 2 1 9.00 37.16 6.84 o -10 2 1 3430.87 4293.34 165.81 o -8 2 1 3448.19 3143.18 122.61 o -6 2 1 6335.05 7506.08 287.39 o -4 2 1 847.55 759.03 27.69 o -2 2 1 1940.76 1760.52 77.88 o 0 2 1 9981.34 10369.34 394.87 o 2 2 1 237.70 338.83 15.81 o 4 2 1 1520.03 1324.46 47.39 o 6 2 1 1134.81 1482.39 59.94 o 8 2 1 2867.74 3476.53 136.53 o 10 2 1 331.82 362.78 29.69 o 12 2 1 732.69 684.67 25.19 o 14 2 1 555.73 370.22 20.50 o 16 2 1 239.91 247.12 20.69 o 18 2 1 957.52 874.79 43.71 o 20 2 1 305.04 337.43 39.70 o 22 2 1 1543.52 1512.55 132.86 o 24 2 1 533.34 500.19 37.74 o 26 2 1 126.50 91.16 17.92 o 28 2 1 70.79 83.41 17.39 o -25 3 1 1682.92 1461.96 64.75 o -23 3 1 117.58 132.79 16.27 o -21 3 1 458.74 456.81 30.75 o -19 3 1 289.76 292.38 26.34 o -17 3 1 2397.00 2106.89 67.54 o -15 3 1 926.64 885.26 32.34 o -13 3 1 1456.93 1372.90 44.89 o -11 3 1 131.70 188.85 11.01 o -9 3 1 358.32 395.43 26.60 o -7 3 1 6900.85 7303.70 280.60 o -5 3 1 902.18 793.38 39.63 o -3 3 1 43.60 38.58 8.70 o -1 3 1 4316.39 4968.90 270.35 o 1 3 1 807.24 1043.47 149.62 o 3 3 1 22.07 62.14 10.43 o 5 3 1 3054.86 3291.12 180.17 o 7 3 1 828.11 743.23 33.63 o 9 3 1 153.63 151.01 8.85 o 11 3 1 4599.05 4464.09 133.46 o 13 3 1 137.64 122.25 10.91 o 15 3 1 2035.56 1822.45 71.73 o 17 3 1 3060.94 2901.32 90.50 o 19 3 1 448.77 463.47 36.00 o 21 3 1 3.53 9.58 11.54 o 23 3 1 160.66 168.03 17.35 o 25 3 1 1105.79 1084.74 77.59 o -24 4 1 909.84 949.64 65.32 o -22 4 1 1678.44 1678.31 71.50 o -20 4 1 645.40 711.92 61.53 o -18 4 1 257.79 308.00 21.49 o -16 4 1 934.40 882.94 41.07 o -14 4 1 1407.23 1272.13 68.96 o -12 4 1 692.12 708.93 31.70 o -10 4 1 93.68 105.72 12.87 o -8 4 1 23.17 18.32 10.09 o -6 4 1 2613.84 2351.71 90.20 o -4 4 1 16.05 13.94 6.25 o -2 4 1 2578.27 2287.84 67.53 o 0 4 1 3024.55 2602.35 65.23 o 2 4 1 1823.70 1569.32 49.03 o 4 4 1 288.66 220.60 10.22 o 6 4 1 1958.62 1972.34 71.09 o 8 4 1 391.12 316.82 18.69 o 10 4 1 177.63 236.31 19.49 o 12 4 1 18.34 37.30 12.11 o 14 4 1 746.35 871.17 79.83 o 16 4 1 21.19 7.13 13.75 o 18 4 1 206.68 224.86 24.47 o 20 4 1 953.08 915.77 44.35 o 22 4 1 184.77 287.86 19.74 o 24 4 1 388.11 455.49 39.41 o -21 5 1 1620.73 1608.89 85.99 o -19 5 1 20.50 36.25 19.38 o -17 5 1 16.98 24.99 12.82 o -15 5 1 218.03 160.69 15.50 o -13 5 1 2647.16 2789.95 107.72 o -11 5 1 88.21 76.11 12.94 o -9 5 1 2.15 6.62 10.83 o -7 5 1 1.38 .92 8.87 o -5 5 1 7418.26 7431.46 220.59 o -3 5 1 22.09 15.30 6.74 o -1 5 1 134.22 134.50 9.42 o 1 5 1 3008.63 2770.51 77.79 o 3 5 1 420.52 408.96 23.08 o 5 5 1 3888.89 3955.40 133.78 o 7 5 1 108.07 141.54 12.08 o 9 5 1 131.81 107.34 12.72 o 11 5 1 68.38 86.42 12.67 o 13 5 1 1133.89 1274.57 67.11 o 15 5 1 296.70 257.95 17.71 o 17 5 1 676.85 617.75 35.65 o 19 5 1 44.70 53.75 22.95 o 21 5 1 207.31 246.99 23.79 o -16 6 1 1021.40 1257.89 101.03 o -14 6 1 956.87 1152.71 57.00 o -12 6 1 221.96 315.83 36.26 o -10 6 1 120.95 171.72 17.00 o -8 6 1 165.95 211.53 18.47 o -6 6 1 258.94 221.54 19.44 o -4 6 1 38.61 63.91 11.90 o -2 6 1 3123.30 2980.03 99.55 o 0 6 1 266.82 262.32 13.92 o 2 6 1 1.88 3.61 8.97 o 4 6 1 .67 -4.71 10.55 o 6 6 1 7429.80 8130.54 364.80 o 8 6 1 35.45 32.41 13.51 o 10 6 1 76.97 110.40 19.49 o 12 6 1 103.85 120.90 15.96 o 14 6 1 128.40 142.68 16.11 o 16 6 1 1934.79 1740.78 112.90 o -9 7 1 158.68 154.32 15.62 o -7 7 1 646.15 612.07 33.61 o -5 7 1 9.40 18.74 14.01 o -3 7 1 175.00 142.24 15.86 o -1 7 1 264.83 246.38 19.34 o 1 7 1 29.90 20.70 11.59 o 3 7 1 212.93 254.73 18.55 o 5 7 1 211.05 194.79 17.37 o 7 7 1 121.23 119.98 14.93 o 9 7 1 1118.09 1122.45 54.48 o -28 0 2 55.45 72.61 28.81 o -26 0 2 2003.49 2001.61 160.93 o -24 0 2 39.20 54.28 22.53 o -22 0 2 70.40 76.25 19.65 o -20 0 2 3445.05 3288.61 125.26 o -18 0 2 12414.92 12784.84 472.41 o -16 0 2 5898.01 5775.45 218.36 o -14 0 2 513.59 732.15 46.95 o -12 0 2 9572.73 11147.51 612.72 o -10 0 2 1802.95 1793.37 82.92 o -8 0 2 32528.53 33385.59 1481.34 o -6 0 2 2101.29 2033.28 92.31 o -4 0 2 37853.03 37239.82 1653.21 o -2 0 2 2705.26 2710.35 119.68 o 0 0 2 24584.44 24373.86 1312.17 o 2 0 2 58110.73 51627.70 2787.47 o 4 0 2 16053.59 17271.78 766.81 o 6 0 2 56487.31 61968.64 2752.26 o 8 0 2 2454.90 3031.15 137.20 o 10 0 2 9717.58 12022.29 535.32 o 12 0 2 8397.12 9548.32 525.91 o 14 0 2 580.11 398.27 23.58 o 16 0 2 4325.15 4713.62 175.06 o 18 0 2 369.04 335.56 18.91 o 20 0 2 34.44 21.48 11.64 o 22 0 2 12900.63 11194.09 556.53 o 24 0 2 2153.55 1889.37 154.33 o 28 0 2 41.23 59.30 15.82 o -29 1 2 105.23 53.86 16.66 o -27 1 2 3606.62 3633.09 150.37 o -25 1 2 160.24 168.95 22.86 o -23 1 2 136.05 145.21 26.30 o -21 1 2 32.86 36.56 9.66 o -19 1 2 2412.47 2221.33 62.10 o -17 1 2 43.37 35.98 11.53 o -15 1 2 5112.46 5577.16 175.93 o -13 1 2 4426.09 4456.56 157.06 o -11 1 2 4620.71 4384.34 170.32 o -9 1 2 20.89 8.13 4.54 o -7 1 2 21327.46 21545.06 827.99 o -5 1 2 43508.20 43902.81 1944.82 o -3 1 2 2108.97 1678.35 76.45 o -1 1 2 2296.01 2097.92 72.44 o 1 1 2 5532.38 6246.02 214.26 o 3 1 2 41.37 26.02 3.70 o 5 1 2 10645.53 11400.41 391.05 o 7 1 2 4286.25 4488.81 173.24 o 9 1 2 111.29 55.72 10.14 o 11 1 2 5494.96 5687.52 198.77 o 13 1 2 189.00 212.89 22.11 o 15 1 2 2128.31 2281.69 74.69 o 17 1 2 2296.88 2170.81 59.43 o 19 1 2 2617.40 2419.18 72.12 o 21 1 2 1003.51 894.93 46.21 o 23 1 2 2898.73 2583.47 111.78 o 25 1 2 4024.94 3906.71 246.84 o 27 1 2 74.85 75.26 13.25 o 29 1 2 232.19 209.91 21.06 o -28 2 2 113.19 83.55 19.63 o -26 2 2 251.40 246.77 24.70 o -24 2 2 344.02 377.47 23.34 o -22 2 2 639.21 638.29 35.47 o -20 2 2 482.38 496.88 25.89 o -18 2 2 2385.60 2237.10 82.35 o -16 2 2 1995.32 1930.07 71.14 o -14 2 2 37.05 26.21 7.75 o -12 2 2 66.38 87.53 9.58 o -10 2 2 543.30 376.30 22.63 o -8 2 2 9273.76 9873.05 441.27 o -6 2 2 5099.60 5325.98 261.06 o -4 2 2 1824.76 2173.77 85.26 o -2 2 2 10291.17 10140.28 446.21 o 0 2 2 4162.23 4078.86 156.25 o 2 2 2 254.68 245.67 12.56 o 4 2 2 780.63 786.75 29.48 o 6 2 2 3316.48 2963.73 116.33 o 8 2 2 52.56 57.38 7.83 o 10 2 2 2856.04 3274.05 128.37 o 12 2 2 10374.34 10042.88 301.99 o 14 2 2 3672.42 3484.35 100.97 o 16 2 2 1825.15 1821.67 59.74 o 18 2 2 211.77 221.15 15.75 o 20 2 2 5661.43 5121.39 153.93 o 22 2 2 2956.84 2938.09 104.78 o 24 2 2 132.72 111.24 14.23 o 26 2 2 228.00 192.19 23.79 o -25 3 2 900.76 865.30 41.50 o -23 3 2 1341.88 1482.93 67.68 o -21 3 2 3282.98 3474.69 191.71 o -19 3 2 470.07 505.09 29.62 o -17 3 2 321.56 315.42 20.47 o -15 3 2 4.36 11.83 9.93 o -13 3 2 143.73 197.07 13.87 o -11 3 2 201.13 148.53 9.57 o -9 3 2 5100.55 5463.40 149.82 o -7 3 2 416.47 363.09 23.09 o -5 3 2 444.91 702.02 38.84 o -3 3 2 6530.37 6792.94 299.70 o -1 3 2 3353.16 3716.38 203.32 o 1 3 2 5074.36 5134.15 278.62 o 3 3 2 18.66 45.97 17.03 o 5 3 2 4942.12 4941.43 269.62 o 7 3 2 1026.76 1239.39 50.48 o 9 3 2 991.26 788.86 25.37 o 11 3 2 5253.71 5327.47 147.78 o 13 3 2 24.36 27.40 8.56 o 15 3 2 12701.33 11873.97 327.63 o 17 3 2 3854.95 3445.51 126.14 o 19 3 2 343.81 296.64 27.83 o 21 3 2 2214.93 2158.08 95.15 o 23 3 2 301.61 299.45 21.40 o 25 3 2 462.02 564.82 45.17 o -24 4 2 1477.63 1461.51 77.71 o -22 4 2 36.48 32.68 19.27 o -20 4 2 462.74 572.21 42.39 o -18 4 2 1447.53 1512.70 74.92 o -16 4 2 685.25 782.90 38.73 o -14 4 2 567.03 508.53 28.54 o -12 4 2 1.13 3.62 9.96 o -10 4 2 2213.17 2057.98 85.13 o -8 4 2 24.14 50.54 9.20 o -6 4 2 3306.14 2965.83 101.29 o -4 4 2 656.38 585.23 21.84 o -2 4 2 3988.11 3460.32 97.18 o 0 4 2 2688.07 2266.93 62.55 o 2 4 2 22.18 17.11 4.79 o 4 4 2 273.19 207.80 11.12 o 6 4 2 38.37 78.73 8.17 o 8 4 2 237.49 240.93 24.20 o 10 4 2 360.46 344.97 20.61 o 12 4 2 2117.26 2243.11 93.24 o 14 4 2 1278.07 1178.91 60.47 o 16 4 2 1274.69 1272.57 64.65 o 18 4 2 703.50 712.55 44.08 o 20 4 2 733.29 656.45 43.01 o 22 4 2 556.80 531.22 70.65 o 24 4 2 284.25 335.04 31.13 o -21 5 2 127.79 122.32 18.13 o -19 5 2 160.28 194.30 20.70 o -17 5 2 167.29 158.73 14.62 o -15 5 2 11.13 20.81 11.55 o -13 5 2 380.91 424.21 22.67 o -11 5 2 1551.75 1594.43 64.01 o -9 5 2 25.02 17.95 11.89 o -7 5 2 1420.99 1376.49 44.65 o -5 5 2 1134.09 1203.72 46.91 o -3 5 2 2489.51 2434.00 74.45 o -1 5 2 179.87 151.90 9.56 o 1 5 2 302.36 313.99 13.26 o 3 5 2 438.64 374.06 15.05 o 5 5 2 479.86 450.52 20.59 o 7 5 2 660.10 765.71 31.14 o 9 5 2 161.01 212.89 17.16 o 11 5 2 1255.03 1300.00 53.07 o 13 5 2 164.97 128.49 13.34 o 15 5 2 13.43 17.05 15.90 o 17 5 2 247.39 216.81 32.90 o 19 5 2 106.95 99.37 18.49 o 21 5 2 82.15 89.90 26.09 o -18 6 2 102.80 105.52 22.32 o -16 6 2 552.45 468.94 41.56 o -14 6 2 100.22 161.62 18.20 o -12 6 2 32.47 60.04 14.36 o -10 6 2 101.24 88.58 14.51 o -8 6 2 580.01 582.75 44.02 o -6 6 2 282.84 303.13 24.00 o -4 6 2 1559.53 1618.03 76.23 o -2 6 2 1037.23 1093.80 38.95 o 0 6 2 184.19 178.58 12.10 o 2 6 2 367.95 340.72 24.20 o 4 6 2 203.34 223.60 14.94 o 6 6 2 3808.11 3910.75 159.62 o 8 6 2 32.26 49.79 17.34 o 10 6 2 1067.89 1163.98 58.24 o 12 6 2 372.59 389.92 26.20 o 14 6 2 1668.86 1729.76 113.29 o 16 6 2 502.61 436.98 36.90 o -9 7 2 131.10 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