#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/81/2208123.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_2208123_Fobs loop_ _publ_author_name 'Howie, R. Alan' 'Wardell, James L.' _publ_section_title ; 4-Benzylidene-3,4-dihydro-1\l^4^-cyclopenta[2,1-b:3,4-b']dithiophene at 120 K ; _journal_coeditor_code LH6580 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o659 _journal_page_last o661 _journal_volume 62 _journal_year 2006 _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 91.525 _cell_angle_gamma 90.000 _cell_length_a 19.6180 _cell_length_b 10.4720 _cell_length_c 12.0157 _exptl_crystal_F_000 1104.00 _reflns_d_resolution_high 0.7686 _[local]_cod_data_source_file lh6580Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title 'C16 H10 S2' _shelx_refln_list_code 4 _shelx_f_calc_maximum 391.90 _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 4 0 0 4448.13 4460.70 119.17 o 6 0 0 161.82 175.98 16.33 o 8 0 0 40443.57 41945.77 948.96 o 10 0 0 26542.18 27451.16 719.37 o 12 0 0 223.30 145.44 25.76 o 14 0 0 181.77 216.03 35.64 o 16 0 0 827.22 767.90 106.65 o 18 0 0 57.30 59.25 55.32 o 20 0 0 89.00 73.34 79.20 o 22 0 0 1349.51 1137.49 134.46 o 24 0 0 148.53 -27.30 245.68 o 3 1 0 3843.82 3345.72 97.48 o 5 1 0 1.50 11.91 8.30 o 7 1 0 2371.84 2153.30 39.36 o 9 1 0 1744.07 1974.79 38.51 o 11 1 0 5178.09 5147.74 90.26 o 13 1 0 2270.96 2238.82 51.09 o 15 1 0 503.68 447.21 50.98 o 17 1 0 3329.49 3123.17 128.00 o 19 1 0 56.67 60.61 43.10 o 21 1 0 357.74 446.69 86.23 o 23 1 0 106.17 118.07 79.19 o 25 1 0 643.21 789.23 163.85 o 2 2 0 15600.83 14661.50 219.41 o 4 2 0 7786.53 7748.57 145.78 o 6 2 0 5351.32 5322.60 99.41 o 8 2 0 815.84 840.67 25.05 o 10 2 0 737.20 717.83 25.61 o 12 2 0 1936.07 2082.93 49.40 o 14 2 0 81.65 107.29 22.64 o 16 2 0 3573.53 3837.87 142.78 o 18 2 0 1048.05 992.30 90.80 o 20 2 0 97.63 160.51 56.96 o 22 2 0 37.63 44.54 84.62 o 24 2 0 732.40 637.33 105.54 o 1 3 0 4903.46 4385.33 57.94 o 3 3 0 36.65 15.67 7.28 o 5 3 0 4925.44 4758.79 77.77 o 7 3 0 19.57 66.92 12.71 o 9 3 0 432.40 477.52 26.03 o 11 3 0 2562.06 2823.51 62.84 o 13 3 0 2018.40 1900.60 52.07 o 15 3 0 2458.63 2515.49 99.78 o 17 3 0 1552.51 1499.15 78.43 o 19 3 0 367.09 506.21 141.96 o 21 3 0 7.29 34.36 68.67 o 23 3 0 728.27 783.53 167.14 o 0 4 0 5609.19 5084.72 78.38 o 2 4 0 8376.58 8448.95 107.62 o 4 4 0 945.66 1140.68 24.29 o 6 4 0 270.22 166.69 14.33 o 8 4 0 156.76 114.76 15.04 o 10 4 0 3.45 -15.66 15.66 o 12 4 0 3344.39 3530.63 71.64 o 14 4 0 520.05 557.79 38.00 o 16 4 0 84.83 53.92 33.47 o 18 4 0 50.52 30.68 44.08 o 20 4 0 42.07 167.45 63.88 o 22 4 0 216.80 250.14 92.41 o 24 4 0 13.94 -100.19 124.48 o 1 5 0 406.00 427.45 17.24 o 3 5 0 2598.22 2518.21 40.13 o 5 5 0 446.69 413.99 17.96 o 7 5 0 454.43 462.35 18.56 o 9 5 0 1062.44 1189.87 47.11 o 11 5 0 207.16 243.71 34.39 o 13 5 0 4706.02 4954.12 122.45 o 15 5 0 86.98 104.70 34.52 o 17 5 0 32.77 74.27 48.10 o 19 5 0 52.17 24.16 67.36 o 21 5 0 117.96 144.00 87.96 o 23 5 0 41.42 -44.08 107.25 o 0 6 0 1173.05 1204.61 37.80 o 2 6 0 9880.20 10166.28 131.25 o 4 6 0 2020.37 1815.72 35.79 o 6 6 0 610.38 492.94 19.42 o 8 6 0 68.57 67.05 19.44 o 10 6 0 700.76 628.98 28.77 o 12 6 0 4769.15 5004.53 109.56 o 14 6 0 89.36 58.26 32.37 o 16 6 0 97.80 139.57 42.96 o 18 6 0 118.68 115.00 81.67 o 20 6 0 468.57 574.64 85.71 o 22 6 0 74.06 177.68 114.70 o 1 7 0 2032.03 2087.06 36.10 o 3 7 0 1704.60 1552.87 31.39 o 5 7 0 6669.92 6701.60 108.94 o 7 7 0 0.18 -11.82 17.37 o 9 7 0 213.06 181.57 22.33 o 11 7 0 155.27 128.28 31.73 o 13 7 0 1669.38 1783.65 133.42 o 15 7 0 4410.14 4606.43 218.29 o 17 7 0 15.14 39.34 62.83 o 19 7 0 56.43 -118.69 129.12 o 21 7 0 43.88 62.48 109.25 o 0 8 0 553.44 592.17 22.44 o 2 8 0 7561.46 7802.34 120.84 o 4 8 0 251.97 229.66 16.53 o 6 8 0 932.58 922.52 34.67 o 8 8 0 1306.31 1443.63 42.19 o 10 8 0 1709.59 1756.07 71.62 o 12 8 0 1522.30 1499.71 69.72 o 14 8 0 57.50 93.16 55.18 o 16 8 0 284.89 307.89 65.24 o 18 8 0 794.58 807.12 141.01 o 20 8 0 0.25 24.66 95.11 o 1 9 0 2852.74 2916.33 82.44 o 3 9 0 33.52 15.39 12.55 o 5 9 0 285.31 256.99 19.11 o 7 9 0 1602.49 1624.74 52.00 o 9 9 0 964.02 998.92 46.47 o 11 9 0 799.77 823.63 76.71 o 13 9 0 393.48 378.40 60.03 o 15 9 0 465.39 434.10 73.86 o 17 9 0 279.97 202.47 67.41 o 19 9 0 52.07 142.95 88.93 o 0 10 0 5375.54 5364.43 235.55 o 2 10 0 188.63 150.14 51.18 o 4 10 0 201.84 200.03 21.47 o 6 10 0 455.04 434.69 32.23 o 8 10 0 1805.05 1843.13 70.76 o 10 10 0 1259.56 1347.08 81.60 o 12 10 0 226.40 168.08 55.03 o 14 10 0 6.46 -12.24 64.63 o 16 10 0 21.94 87.60 67.10 o 1 11 0 252.16 205.70 44.20 o 3 11 0 964.57 867.19 69.21 o 5 11 0 271.12 217.79 57.29 o 7 11 0 199.34 30.52 61.20 o 9 11 0 27.34 1.77 35.13 o 11 11 0 224.62 220.75 50.22 o 13 11 0 105.52 32.94 64.85 o 0 12 0 398.20 292.50 77.37 o 2 12 0 151.75 56.98 57.61 o 4 12 0 93.44 94.68 67.55 o 6 12 0 422.97 363.87 67.40 o 8 12 0 16.91 134.15 133.53 o 10 12 0 90.38 158.80 142.89 o 3 13 0 718.51 712.40 202.94 o 5 13 0 452.83 371.09 111.01 o 7 13 0 485.28 134.72 114.82 o -25 1 1 414.62 607.00 120.82 o -23 1 1 75.12 80.88 78.84 o -21 1 1 233.86 164.51 58.22 o -19 1 1 114.74 146.80 46.49 o -17 1 1 3294.60 3182.39 128.93 o -15 1 1 441.77 435.68 40.28 o -13 1 1 266.40 326.54 23.64 o -11 1 1 546.58 615.56 23.89 o -9 1 1 115.41 204.03 16.31 o -7 1 1 7341.92 6875.30 131.29 o -5 1 1 3850.28 3702.57 66.65 o -3 1 1 9749.88 9162.39 164.59 o 3 1 1 16718.71 15552.48 214.12 o 5 1 1 4989.95 4930.73 85.96 o 7 1 1 185.42 218.39 13.73 o 9 1 1 3860.95 4302.21 74.98 o 11 1 1 14893.07 15287.79 258.57 o 13 1 1 13.53 63.16 20.88 o 15 1 1 1514.40 1441.91 50.05 o 17 1 1 67.39 7.74 47.10 o 19 1 1 1119.21 919.97 131.98 o 21 1 1 204.75 190.73 70.76 o 23 1 1 403.10 529.91 248.49 o 25 1 1 59.33 62.12 158.91 o -24 2 1 1330.01 984.11 152.47 o -22 2 1 94.37 9.78 74.67 o -20 2 1 29.52 26.26 48.94 o -18 2 1 1671.84 1696.68 95.47 o -16 2 1 3370.93 3515.22 112.25 o -14 2 1 6269.82 6435.77 134.55 o -12 2 1 171.67 182.86 32.01 o -10 2 1 2133.65 2139.53 55.01 o -8 2 1 208.70 176.12 14.62 o -6 2 1 19287.94 18341.22 328.76 o -4 2 1 6085.87 5711.97 96.81 o -2 2 1 10.99 4.73 5.55 o 0 2 1 21440.09 19807.99 316.93 o 2 2 1 71.24 99.81 5.99 o 4 2 1 4895.39 4438.10 66.10 o 6 2 1 1961.95 1930.87 33.96 o 8 2 1 845.54 836.13 24.97 o 10 2 1 3801.12 4075.22 75.16 o 12 2 1 5652.09 5510.23 127.51 o 14 2 1 25.62 52.07 23.62 o 16 2 1 149.63 136.48 38.98 o 18 2 1 134.15 97.79 65.66 o 20 2 1 223.97 214.20 70.82 o 22 2 1 2285.72 2708.72 195.90 o 24 2 1 2.44 -5.85 104.36 o -23 3 1 18.25 26.10 84.89 o -21 3 1 60.75 51.37 68.77 o -19 3 1 235.16 141.74 62.25 o -17 3 1 3906.26 3941.07 168.51 o -15 3 1 604.77 525.64 46.58 o -13 3 1 1.97 -20.32 20.32 o -11 3 1 330.09 295.13 21.04 o -9 3 1 322.38 340.52 19.16 o -7 3 1 519.52 343.23 16.38 o -5 3 1 143.26 146.02 15.58 o -3 3 1 951.78 828.46 16.51 o -1 3 1 3016.06 2934.21 45.45 o 1 3 1 2268.89 1980.25 33.32 o 3 3 1 11460.55 11072.07 163.88 o 5 3 1 3181.92 3112.35 53.90 o 7 3 1 310.48 290.86 18.48 o 9 3 1 7072.66 7586.58 127.28 o 11 3 1 6028.55 5910.46 105.93 o 13 3 1 316.27 274.47 28.46 o 15 3 1 114.85 122.95 29.12 o 17 3 1 21.23 41.73 31.64 o 19 3 1 759.83 869.28 85.86 o 21 3 1 378.17 368.20 133.19 o 23 3 1 168.15 15.13 82.36 o -24 4 1 0.10 -169.78 169.78 o -22 4 1 1290.74 1572.63 142.01 o -20 4 1 1651.37 1818.38 127.14 o -18 4 1 285.51 246.20 61.53 o -16 4 1 402.57 396.47 50.61 o -14 4 1 283.40 272.52 56.97 o -12 4 1 5161.68 5544.32 105.27 o -10 4 1 3580.35 3598.22 72.58 o -8 4 1 75.58 60.46 18.05 o -6 4 1 1332.67 1392.09 29.38 o -4 4 1 3166.78 2906.45 47.00 o -2 4 1 17521.20 16601.08 229.93 o 0 4 1 426.97 450.70 20.82 o 2 4 1 3545.27 3614.47 50.85 o 4 4 1 2251.77 2145.32 31.55 o 6 4 1 10596.66 10542.92 160.19 o 8 4 1 161.44 172.44 17.31 o 10 4 1 5137.26 5523.00 100.35 o 12 4 1 1933.56 1830.97 48.51 o 14 4 1 4423.68 4526.42 121.27 o 16 4 1 639.55 711.35 49.35 o 18 4 1 474.72 500.76 52.82 o 20 4 1 1819.60 1890.53 139.74 o 22 4 1 140.37 103.21 99.84 o 24 4 1 739.21 733.19 243.34 o -23 5 1 1211.74 1478.29 137.10 o -21 5 1 43.61 38.46 74.07 o -19 5 1 1945.02 1859.27 247.67 o -17 5 1 616.54 563.91 67.01 o -15 5 1 5991.54 6057.69 213.03 o -13 5 1 540.63 521.82 36.46 o -11 5 1 2770.27 2954.80 68.83 o -9 5 1 2581.89 2523.28 52.01 o -7 5 1 5.11 30.91 13.95 o -5 5 1 2133.55 2145.76 41.50 o -3 5 1 639.91 632.30 22.12 o -1 5 1 8096.93 7299.94 106.12 o 1 5 1 61.83 63.70 15.54 o 3 5 1 2353.12 2564.67 43.98 o 5 5 1 9657.82 10196.86 125.22 o 7 5 1 3390.25 3482.34 54.73 o 9 5 1 869.39 769.57 25.14 o 11 5 1 4335.37 4358.29 79.70 o 13 5 1 3800.31 3801.28 90.30 o 15 5 1 230.90 197.83 47.08 o 17 5 1 1341.91 1157.32 69.16 o 19 5 1 2.64 59.58 63.05 o 21 5 1 216.54 326.11 89.70 o 23 5 1 672.96 591.84 124.37 o -22 6 1 381.81 287.10 96.07 o -20 6 1 946.58 1015.53 109.92 o -18 6 1 115.16 165.35 81.51 o -16 6 1 220.36 119.45 45.02 o -14 6 1 2236.84 2189.14 80.79 o -12 6 1 12187.72 12715.14 278.81 o -10 6 1 890.31 845.64 31.86 o -8 6 1 29.92 58.43 16.01 o -6 6 1 214.78 219.83 15.70 o -4 6 1 12500.85 12871.31 190.46 o -2 6 1 2448.85 2450.06 37.14 o 0 6 1 2510.30 2448.99 48.32 o 2 6 1 143.55 169.94 14.67 o 4 6 1 550.96 560.74 17.47 o 6 6 1 59.50 55.20 13.24 o 8 6 1 110.29 148.75 16.56 o 10 6 1 2189.59 2213.46 46.46 o 12 6 1 628.56 544.53 34.44 o 14 6 1 17.66 12.00 29.74 o 16 6 1 42.87 -49.89 49.89 o 18 6 1 90.98 12.45 111.74 o 20 6 1 228.42 27.10 71.33 o 22 6 1 122.55 254.84 134.96 o -21 7 1 251.98 410.65 155.05 o -19 7 1 223.49 186.06 85.03 o -17 7 1 17.49 -69.36 69.36 o -15 7 1 218.57 232.84 64.08 o -13 7 1 171.68 113.41 39.29 o -11 7 1 780.42 771.80 42.80 o -9 7 1 80.73 91.36 23.90 o -7 7 1 161.11 148.71 17.97 o -5 7 1 717.76 762.50 24.25 o -3 7 1 10.08 0.89 9.59 o -1 7 1 482.75 439.85 26.89 o 1 7 1 3237.70 3139.58 55.33 o 3 7 1 382.73 394.19 20.20 o 5 7 1 9.39 26.42 13.54 o 7 7 1 472.52 434.66 22.66 o 9 7 1 6.76 -18.03 18.03 o 11 7 1 1346.48 1505.28 50.37 o 13 7 1 73.32 67.62 30.85 o 15 7 1 22.91 36.61 38.10 o 17 7 1 120.10 237.64 49.70 o 19 7 1 0.84 -12.97 56.43 o 21 7 1 196.65 251.34 128.38 o -20 8 1 10.05 54.87 117.84 o -18 8 1 523.96 564.17 96.54 o -16 8 1 83.63 107.54 66.69 o -14 8 1 34.58 26.39 49.80 o -12 8 1 1311.46 1185.00 71.10 o -10 8 1 606.73 543.16 36.97 o -8 8 1 2063.75 2046.92 53.46 o -6 8 1 572.13 559.83 34.51 o -4 8 1 5587.87 5757.52 113.38 o -2 8 1 621.57 589.24 37.24 o 0 8 1 1687.78 1690.45 46.55 o 2 8 1 661.70 585.52 30.80 o 4 8 1 3449.62 3530.50 54.21 o 6 8 1 1388.24 1441.84 43.20 o 8 8 1 443.83 475.13 27.73 o 10 8 1 141.77 146.51 29.72 o 12 8 1 4683.05 4605.81 134.41 o 14 8 1 564.13 586.50 62.52 o 16 8 1 224.15 332.60 58.97 o 18 8 1 81.21 153.13 89.65 o 20 8 1 8.53 -1.47 100.88 o -19 9 1 438.62 299.11 86.52 o -17 9 1 43.13 7.00 79.27 o -15 9 1 1303.29 941.27 94.73 o -13 9 1 591.46 698.05 67.80 o -11 9 1 15.89 17.17 36.72 o -9 9 1 617.29 564.43 42.98 o -7 9 1 108.45 110.38 27.11 o -5 9 1 212.27 248.84 27.62 o -3 9 1 0.00 41.38 24.98 o -1 9 1 1362.76 1363.93 50.93 o 1 9 1 1410.95 1442.42 46.80 o 3 9 1 1043.53 1071.69 77.84 o 5 9 1 33.99 35.16 29.68 o 7 9 1 1668.06 1940.36 49.10 o 9 9 1 2983.47 3158.53 96.01 o 11 9 1 154.77 58.85 51.35 o 13 9 1 193.49 140.97 49.35 o 15 9 1 67.64 24.25 57.07 o 17 9 1 898.55 918.87 86.64 o -16 10 1 53.14 53.07 77.00 o -14 10 1 7.78 -59.81 59.81 o -12 10 1 239.55 223.55 68.91 o -10 10 1 67.33 117.90 62.18 o -8 10 1 24.73 14.33 28.11 o -6 10 1 1059.60 888.53 43.68 o -4 10 1 103.14 39.15 31.03 o -2 10 1 309.34 282.15 113.28 o 0 10 1 1.38 32.21 18.12 o 2 10 1 931.50 992.89 47.58 o 4 10 1 1356.59 1511.10 66.03 o 6 10 1 32.22 -9.16 31.57 o 8 10 1 281.06 212.13 29.66 o 10 10 1 23.15 -1.64 46.52 o 12 10 1 752.92 713.75 88.77 o 14 10 1 586.30 606.09 101.05 o 16 10 1 1.95 75.09 80.30 o -13 11 1 537.08 647.56 90.12 o -11 11 1 93.64 100.01 43.59 o -9 11 1 470.97 473.65 55.50 o -7 11 1 2540.43 2799.27 141.00 o -5 11 1 0.61 -35.34 42.10 o -3 11 1 944.62 1030.86 180.07 o -1 11 1 330.01 263.86 94.11 o 1 11 1 2749.44 3087.63 136.15 o 3 11 1 1691.70 1652.34 65.15 o 5 11 1 48.44 102.59 36.76 o 7 11 1 48.70 53.75 45.02 o 9 11 1 21.79 102.48 73.46 o 11 11 1 903.10 1022.11 167.38 o 13 11 1 119.89 281.69 115.82 o -10 12 1 791.77 437.15 202.71 o -8 12 1 1184.16 1285.61 143.59 o -6 12 1 121.07 171.10 117.55 o -4 12 1 73.89 75.24 55.35 o -2 12 1 7.33 5.67 61.65 o 0 12 1 849.68 896.12 82.42 o 2 12 1 282.32 269.30 79.11 o 4 12 1 202.43 256.04 155.13 o 6 12 1 102.71 193.31 98.34 o 8 12 1 166.11 219.48 161.76 o 10 12 1 3.44 -21.53 136.96 o -7 13 1 6.17 359.24 219.17 o -5 13 1 15.21 219.79 183.13 o -3 13 1 16.31 299.66 171.43 o -1 13 1 189.79 -4.96 119.02 o 1 13 1 140.76 -1.72 132.12 o 3 13 1 442.35 129.00 126.82 o 5 13 1 25.14 -109.58 113.74 o 7 13 1 1.82 -33.75 122.66 o -24 0 2 1830.67 2204.00 251.30 o -22 0 2 206.58 194.05 99.77 o -20 0 2 912.13 893.85 126.98 o -18 0 2 179.33 128.18 58.65 o -16 0 2 918.48 935.42 81.41 o -14 0 2 1293.97 1165.73 60.19 o -12 0 2 17553.51 19230.68 454.56 o -10 0 2 68.78 111.37 22.93 o -8 0 2 3187.36 3352.77 92.25 o -6 0 2 7949.08 7484.51 181.14 o -4 0 2 41882.32 41784.55 1033.83 o -2 0 2 2745.37 2290.45 202.91 o 2 0 2 12986.22 12310.90 290.31 o 4 0 2 27433.78 26076.30 657.96 o 6 0 2 15713.13 15840.90 381.52 o 8 0 2 851.31 628.21 64.63 o 10 0 2 1330.65 1562.48 57.70 o 12 0 2 3473.32 3361.74 105.56 o 14 0 2 1388.99 1399.38 80.41 o 16 0 2 9367.61 9946.35 396.06 o 18 0 2 601.61 542.53 117.46 o 20 0 2 308.76 110.28 115.59 o 22 0 2 521.87 531.30 172.21 o 24 0 2 717.10 883.53 223.53 o -25 1 2 2.15 15.03 109.42 o -23 1 2 696.01 734.52 92.93 o -21 1 2 249.42 353.03 55.69 o -19 1 2 35.52 57.68 43.86 o -17 1 2 0.47 -28.76 61.61 o -15 1 2 403.83 429.96 47.20 o -13 1 2 7267.09 7035.50 122.54 o -11 1 2 383.91 329.88 24.34 o -9 1 2 273.74 276.84 16.81 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