#------------------------------------------------------------------------------ #$Date: 2011-07-04 21:24:21 +0300 (Mon, 04 Jul 2011) $ #$Revision: 22560 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2230433.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_2230433_Fobs loop_ _publ_author_name 'Li, Haiyun' 'Wang, Guannan' 'Xiao, Xunwen' _publ_section_title ; 4-(2-Cyanoethylsulfanyl)-5'-(pyridin-4-yl)tetrathiafulvalene ; _journal_coeditor_code NG5167 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1467 _journal_volume 67 _journal_year 2011 _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 94.775 _cell_angle_gamma 90.000 _cell_length_a 14.6231 _cell_length_b 10.7197 _cell_length_c 9.9211 _exptl_crystal_F_000 752.00 _reflns_d_resolution_high 0.8256 _[local]_cod_data_source_file ng5167Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' _S110312b' _shelx_refln_list_code 4 _shelx_f_calc_maximum 268.14 _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 0 107.33 107.43 23.17 o 4 0 0 11.62 6.97 21.58 o 5 0 0 310.93 245.07 26.34 o 6 0 0 12686.47 13212.37 89.20 o 7 0 0 11189.92 11553.71 103.88 o 8 0 0 1026.41 1092.40 38.54 o 9 0 0 641.16 660.40 49.40 o 10 0 0 1555.31 1490.34 62.40 o 11 0 0 175.23 138.38 26.67 o 12 0 0 3168.53 3056.91 73.71 o 13 0 0 331.37 393.36 56.34 o 14 0 0 0.34 19.83 16.88 o 15 0 0 527.50 513.84 37.87 o 16 0 0 188.63 205.26 30.37 o 17 0 0 301.78 456.00 44.35 o 2 1 0 34.26 25.65 9.26 o 3 1 0 4743.35 4887.70 76.99 o 4 1 0 10410.98 10553.76 49.35 o 5 1 0 14.79 28.27 12.64 o 6 1 0 5124.11 5394.28 37.81 o 7 1 0 7584.97 7748.26 68.74 o 8 1 0 1742.97 1580.91 29.13 o 9 1 0 710.88 668.56 22.30 o 10 1 0 80.76 79.44 15.79 o 11 1 0 1547.72 1512.94 33.28 o 12 1 0 979.59 1004.36 37.18 o 13 1 0 50.85 45.99 12.17 o 14 1 0 344.25 316.63 23.39 o 15 1 0 113.89 111.78 19.35 o 16 1 0 30.12 57.21 19.66 o 17 1 0 7.61 37.14 34.11 o 0 2 0 45.10 33.63 8.49 o 1 2 0 666.27 751.12 19.58 o 2 2 0 297.47 354.59 16.55 o 3 2 0 198.44 154.86 15.13 o 4 2 0 1254.42 1320.27 20.12 o 5 2 0 2559.84 2662.30 37.27 o 6 2 0 1307.85 1193.60 21.81 o 7 2 0 1428.93 1329.90 22.02 o 8 2 0 560.75 506.90 18.17 o 9 2 0 1304.14 1251.20 27.62 o 10 2 0 113.10 104.25 15.09 o 11 2 0 8.59 39.17 13.90 o 12 2 0 467.61 448.56 21.74 o 13 2 0 1926.28 2051.80 48.64 o 14 2 0 1353.30 1363.52 47.04 o 15 2 0 24.34 36.08 12.73 o 16 2 0 7.09 21.49 12.36 o 17 2 0 39.63 37.07 12.21 o 1 3 0 834.30 838.68 20.95 o 2 3 0 16965.77 17783.73 69.82 o 3 3 0 573.37 523.13 19.10 o 4 3 0 764.46 674.58 28.76 o 5 3 0 182.20 205.46 16.26 o 6 3 0 3335.58 3334.80 83.60 o 7 3 0 28.69 29.34 14.17 o 8 3 0 140.31 137.26 14.22 o 9 3 0 3051.56 3117.81 48.13 o 10 3 0 119.34 111.46 14.48 o 11 3 0 168.37 164.55 16.47 o 12 3 0 781.92 789.75 27.95 o 13 3 0 472.99 451.27 21.90 o 14 3 0 454.61 447.03 26.23 o 15 3 0 78.20 109.57 17.43 o 16 3 0 34.86 38.56 14.27 o 17 3 0 25.96 54.68 36.32 o 0 4 0 85.59 35.96 15.94 o 1 4 0 4908.55 5101.04 48.84 o 2 4 0 127.05 115.74 12.95 o 3 4 0 535.27 437.77 20.87 o 4 4 0 232.08 267.71 18.51 o 5 4 0 647.73 520.88 28.09 o 6 4 0 924.67 859.24 43.41 o 7 4 0 444.87 469.95 17.44 o 8 4 0 18.29 20.44 10.56 o 9 4 0 3182.39 3114.68 65.22 o 10 4 0 655.62 658.71 38.84 o 11 4 0 686.61 716.51 25.93 o 12 4 0 293.93 224.41 48.50 o 13 4 0 7.56 9.55 8.73 o 14 4 0 0.06 15.68 15.23 o 15 4 0 6.93 20.52 14.10 o 16 4 0 143.68 113.06 47.90 o 1 5 0 878.65 812.40 20.17 o 2 5 0 1293.53 1394.79 23.33 o 3 5 0 0.66 32.85 9.29 o 4 5 0 470.80 434.89 30.80 o 5 5 0 99.07 83.81 13.69 o 6 5 0 624.48 676.15 23.54 o 7 5 0 288.35 283.32 17.33 o 8 5 0 215.63 212.55 31.20 o 9 5 0 456.76 424.43 19.83 o 10 5 0 2281.34 2270.11 37.12 o 11 5 0 309.77 273.85 22.86 o 12 5 0 7.53 23.44 10.09 o 13 5 0 29.13 32.07 7.44 o 14 5 0 6.03 25.22 8.86 o 15 5 0 156.59 108.47 43.00 o 16 5 0 1322.26 1377.95 99.66 o 0 6 0 1366.62 1443.58 42.06 o 1 6 0 297.03 274.92 30.46 o 2 6 0 2956.94 3134.80 57.82 o 3 6 0 705.07 686.91 22.43 o 4 6 0 1803.55 1737.98 31.77 o 5 6 0 15.01 35.77 11.05 o 6 6 0 258.21 265.77 38.50 o 7 6 0 9.88 12.21 10.96 o 8 6 0 1692.44 1662.37 38.53 o 9 6 0 1528.94 1534.92 41.38 o 10 6 0 2055.89 2159.05 49.78 o 11 6 0 173.59 154.60 20.77 o 12 6 0 67.22 58.50 33.97 o 13 6 0 181.74 228.22 45.12 o 14 6 0 0.04 15.58 28.29 o 15 6 0 361.35 247.50 43.34 o 1 7 0 789.18 804.38 32.48 o 2 7 0 1388.58 1379.11 29.68 o 3 7 0 9497.72 9841.91 137.73 o 4 7 0 4461.50 4668.04 76.69 o 5 7 0 10.70 22.94 9.72 o 6 7 0 1291.70 1290.70 36.05 o 7 7 0 74.17 81.92 15.57 o 8 7 0 3.80 25.89 8.59 o 9 7 0 82.09 53.92 8.38 o 10 7 0 454.85 488.98 29.65 o 11 7 0 7.67 32.65 33.75 o 12 7 0 4.16 62.94 46.72 o 13 7 0 673.98 683.20 69.22 o 14 7 0 678.47 746.80 65.84 o 0 8 0 63.14 89.12 22.17 o 1 8 0 68.91 70.09 14.24 o 2 8 0 5.43 48.13 15.87 o 3 8 0 148.98 145.60 19.33 o 4 8 0 1999.93 1882.48 46.34 o 5 8 0 926.95 1005.18 32.71 o 6 8 0 76.94 60.40 14.50 o 7 8 0 715.05 688.53 41.77 o 8 8 0 371.68 388.89 18.98 o 9 8 0 27.73 44.53 13.50 o 10 8 0 877.77 958.58 80.62 o 11 8 0 710.40 711.73 65.55 o 12 8 0 15.85 40.81 32.26 o 13 8 0 112.36 63.47 35.46 o 1 9 0 401.89 426.71 24.30 o 2 9 0 365.51 380.08 22.71 o 3 9 0 61.84 59.34 13.92 o 4 9 0 19.69 38.84 15.16 o 5 9 0 0.09 33.37 14.50 o 6 9 0 472.56 510.01 26.12 o 7 9 0 280.82 304.65 21.08 o 8 9 0 109.10 106.64 20.24 o 9 9 0 189.19 180.76 24.24 o 10 9 0 951.88 961.66 70.62 o 11 9 0 465.16 447.34 57.33 o 12 9 0 357.97 321.12 51.90 o 0 10 0 338.85 388.26 65.04 o 1 10 0 333.52 329.50 23.32 o 2 10 0 324.72 331.35 23.09 o 3 10 0 794.83 839.20 42.23 o 4 10 0 185.29 252.43 23.17 o 5 10 0 131.39 133.82 18.73 o 6 10 0 360.41 335.96 25.77 o 7 10 0 2.98 59.97 15.47 o 8 10 0 14.61 16.44 29.76 o 9 10 0 775.89 872.03 85.44 o 10 10 0 72.82 130.05 56.00 o 11 10 0 177.49 264.64 68.02 o 1 11 0 155.69 193.26 30.36 o 2 11 0 582.74 669.97 40.49 o 3 11 0 2.11 11.09 12.17 o 4 11 0 19.03 38.23 17.22 o 5 11 0 8.96 39.29 12.26 o 6 11 0 158.80 163.89 34.86 o 7 11 0 231.17 237.70 30.27 o 8 11 0 236.56 287.90 49.92 o 9 11 0 87.23 188.67 46.18 o 0 12 0 26.47 52.82 30.17 o 1 12 0 220.32 187.65 26.29 o 2 12 0 319.50 355.72 114.39 o 3 12 0 140.62 173.42 39.09 o 4 12 0 108.00 115.97 30.61 o 5 12 0 164.21 168.37 32.63 o 6 12 0 0.27 18.90 29.07 o -17 1 1 405.59 491.00 32.71 o -16 1 1 196.33 213.63 41.71 o -15 1 1 2.52 38.77 14.81 o -14 1 1 34.71 44.49 16.36 o -13 1 1 162.70 155.09 14.93 o -12 1 1 1233.49 1114.44 37.57 o -11 1 1 4323.50 4551.45 62.82 o -10 1 1 332.83 291.15 16.01 o -9 1 1 1500.90 1397.88 31.27 o -8 1 1 61.31 81.67 19.60 o -7 1 1 2451.59 2481.87 32.57 o -6 1 1 7794.50 8170.79 59.20 o -5 1 1 4996.08 5042.57 71.68 o -4 1 1 186.46 119.40 11.22 o -3 1 1 1370.18 1482.65 36.12 o -2 1 1 471.90 354.37 10.14 o -1 1 1 6.30 35.93 13.79 o 1 1 1 6676.30 7679.10 36.33 o 2 1 1 1415.73 1315.07 22.12 o 3 1 1 809.69 918.68 34.18 o 4 1 1 218.09 241.60 16.30 o 5 1 1 1741.55 1934.42 25.57 o 6 1 1 14.32 0.42 12.79 o 7 1 1 2554.04 2716.96 37.26 o 8 1 1 2987.45 2923.23 41.75 o 9 1 1 796.18 718.72 26.17 o 10 1 1 625.52 584.23 27.63 o 11 1 1 157.46 151.64 19.75 o 12 1 1 58.05 100.08 19.44 o 13 1 1 762.42 733.52 30.02 o 14 1 1 69.90 98.41 24.96 o 15 1 1 193.89 161.92 21.76 o 16 1 1 34.31 45.58 16.41 o 17 1 1 13.55 21.80 15.00 o -17 2 1 72.96 119.73 39.03 o -16 2 1 93.44 189.19 39.35 o -15 2 1 208.70 234.68 17.84 o -14 2 1 497.71 460.70 22.84 o -13 2 1 124.78 128.13 12.76 o -12 2 1 201.46 191.01 22.32 o -11 2 1 1637.68 1594.66 31.74 o -10 2 1 69.07 78.47 12.92 o -9 2 1 40.36 37.04 16.79 o -8 2 1 540.25 546.38 20.94 o -7 2 1 2054.88 1962.65 56.34 o -6 2 1 110.06 120.47 26.10 o -5 2 1 481.02 510.68 14.12 o -4 2 1 1812.18 1624.58 94.38 o -3 2 1 298.07 283.53 23.08 o -2 2 1 1100.39 1135.81 14.45 o -1 2 1 2724.50 2957.07 26.64 o 0 2 1 3462.18 3863.77 39.94 o 1 2 1 26899.10 29965.52 221.42 o 2 2 1 57.08 78.09 27.38 o 3 2 1 9324.03 8828.61 105.58 o 4 2 1 538.74 534.36 30.90 o 5 2 1 1074.35 1077.19 21.06 o 6 2 1 1.28 6.51 10.96 o 7 2 1 725.08 688.32 21.25 o 8 2 1 5002.09 5123.23 64.98 o 9 2 1 1049.03 1019.99 26.14 o 10 2 1 299.59 276.41 18.81 o 11 2 1 21.39 43.26 15.38 o 12 2 1 0.21 26.26 14.36 o 13 2 1 370.26 317.69 29.51 o 14 2 1 12.21 40.33 14.05 o 15 2 1 18.94 17.35 13.26 o 16 2 1 47.31 109.68 31.05 o 17 2 1 156.31 165.39 32.34 o -17 3 1 11.83 0.00 24.19 o -16 3 1 88.18 87.95 23.99 o -15 3 1 203.30 173.58 39.46 o -14 3 1 64.37 39.71 15.23 o -13 3 1 3.13 47.75 20.03 o -12 3 1 45.22 44.70 10.46 o -11 3 1 534.55 566.43 39.53 o -10 3 1 192.01 209.54 17.19 o -9 3 1 1005.03 957.31 18.08 o -8 3 1 7.15 23.84 8.62 o -7 3 1 0.15 6.50 3.68 o -6 3 1 1469.44 1349.48 39.40 o -5 3 1 2119.28 2391.48 64.37 o -4 3 1 1119.19 1185.85 95.55 o -3 3 1 603.06 572.41 16.14 o -2 3 1 996.57 936.19 16.83 o -1 3 1 848.56 841.42 23.42 o 0 3 1 824.24 936.71 18.08 o 1 3 1 12842.00 14276.20 62.29 o 2 3 1 4169.43 4327.60 62.70 o 3 3 1 3120.73 3190.30 29.84 o 4 3 1 1839.34 1637.37 49.04 o 5 3 1 846.77 754.80 21.88 o 6 3 1 1367.81 1280.57 26.22 o 7 3 1 163.42 145.13 16.63 o 8 3 1 335.58 277.43 15.81 o 9 3 1 2062.37 2011.27 33.84 o 10 3 1 1660.80 1601.61 35.61 o 11 3 1 868.56 861.66 27.57 o 12 3 1 1848.79 1857.49 45.89 o 13 3 1 1110.61 1173.55 42.03 o 14 3 1 196.73 212.36 18.98 o 15 3 1 20.36 59.25 29.20 o 16 3 1 2.04 24.74 20.22 o -16 4 1 81.24 50.24 28.35 o -15 4 1 38.46 47.57 28.63 o -14 4 1 72.44 70.59 24.48 o -13 4 1 362.69 343.13 16.85 o -12 4 1 1214.47 1269.61 29.17 o -11 4 1 0.01 52.32 32.72 o -10 4 1 7.51 23.65 5.14 o -9 4 1 567.49 566.19 42.37 o -8 4 1 36.64 70.17 44.97 o -7 4 1 1996.19 1982.25 76.27 o -6 4 1 2541.31 2795.03 64.29 o -5 4 1 2113.02 2130.86 18.54 o -4 4 1 404.75 349.83 15.40 o -3 4 1 1796.77 1791.79 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1636.25 1545.82 25.58 o 0 5 1 293.91 296.60 17.55 o 1 5 1 11.14 9.25 10.88 o 2 5 1 10.11 38.70 14.29 o 3 5 1 799.91 907.35 31.45 o 4 5 1 1282.92 1311.52 30.26 o 5 5 1 1014.86 996.97 24.70 o 6 5 1 27.02 33.21 13.35 o 7 5 1 1439.69 1412.85 29.48 o 8 5 1 233.27 171.28 15.56 o 9 5 1 80.60 80.45 15.29 o 10 5 1 1791.55 1731.01 36.86 o 11 5 1 257.62 262.11 20.15 o 12 5 1 8.97 26.66 9.37 o 13 5 1 3.63 13.49 7.83 o 14 5 1 260.30 210.89 44.79 o 15 5 1 29.53 7.00 29.48 o 16 5 1 262.22 409.02 65.08 o -15 6 1 919.23 1089.13 84.35 o -14 6 1 399.97 484.16 60.06 o -13 6 1 144.07 171.78 50.94 o -12 6 1 2.19 39.98 30.02 o -11 6 1 5.90 11.88 31.37 o -10 6 1 834.11 845.73 63.27 o -9 6 1 329.65 355.18 35.18 o -8 6 1 4110.44 3814.62 148.88 o -7 6 1 129.29 90.96 19.71 o -6 6 1 318.67 290.89 12.78 o -5 6 1 212.55 229.07 16.13 o -4 6 1 970.51 949.62 34.43 o -3 6 1 4248.67 4247.56 78.66 o -2 6 1 474.89 501.55 19.54 o -1 6 1 2190.93 2435.87 36.66 o 0 6 1 19.41 55.83 13.80 o 1 6 1 1354.24 1435.19 30.04 o 2 6 1 843.07 878.03 25.01 o 3 6 1 1788.10 1677.84 32.22 o 4 6 1 544.44 476.90 23.54 o 5 6 1 1008.40 986.31 25.03 o 6 6 1 910.63 963.10 40.09 o 7 6 1 3.36 25.23 14.57 o 8 6 1 38.38 57.74 16.43 o 9 6 1 214.83 208.37 16.47 o 10 6 1 514.42 453.77 26.01 o 11 6 1 139.52 137.63 16.24 o 12 6 1 934.85 954.82 29.78 o 13 6 1 0.76 5.97 5.46 o 14 6 1 34.81 20.77 30.46 o 15 6 1 8.10 107.14 46.26 o -13 7 1 319.64 354.38 51.62 o -12 7 1 258.84 210.70 55.89 o -11 7 1 125.82 109.87 49.61 o -10 7 1 8.34 50.83 47.46 o -9 7 1 95.63 146.40 42.02 o -8 7 1 607.19 608.67 66.07 o -7 7 1 5.48 28.31 8.52 o -6 7 1 59.71 148.29 41.48 o -5 7 1 837.16 879.83 24.37 o -4 7 1 101.38 88.12 15.51 o -3 7 1 0.06 24.65 15.56 o -2 7 1 141.16 117.22 21.77 o -1 7 1 35.42 60.77 15.40 o 0 7 1 187.88 200.13 24.41 o 1 7 1 78.73 77.51 16.42 o 2 7 1 205.90 191.19 22.62 o 3 7 1 16.28 17.51 12.41 o 4 7 1 207.27 197.23 24.74 o 5 7 1 331.29 344.61 20.91 o 6 7 1 5.92 28.32 10.69 o 7 7 1 836.17 830.49 25.78 o 8 7 1 237.58 212.08 17.56 o 9 7 1 55.78 37.94 15.51 o 10 7 1 27.49 28.21 31.43 o 11 7 1 185.98 186.11 13.81 o 12 7 1 0.06 14.92 11.00 o 13 7 1 137.88 157.67 40.87 o 14 7 1 98.75 124.50 35.61 o -13 8 1 322.59 258.93 44.54 o -12 8 1 767.85 800.70 85.34 o -11 8 1 58.18 84.67 32.71 o -10 8 1 362.55 301.87 46.88 o -9 8 1 6.98 25.56 31.51 o -8 8 1 1642.05 1573.29 53.12 o -7 8 1 455.33 490.73 19.10 o -6 8 1 2007.34 2016.71 96.43 o -5 8 1 875.32 836.43 25.41 o -4 8 1 483.20 516.96 24.88 o -3 8 1 774.55 781.85 32.42 o -2 8 1 161.46 150.27 18.29 o -1 8 1 1194.89 1112.53 48.36 o 0 8 1 236.65 217.28 21.79 o 1 8 1 884.91 915.62 30.89 o 2 8 1 20.67 49.03 18.64 o 3 8 1 254.17 272.19 20.70 o 4 8 1 995.32 1016.56 36.90 o 5 8 1 1112.68 1023.84 38.68 o 6 8 1 8.32 15.61 10.26 o 7 8 1 28.15 30.89 10.03 o 8 8 1 3.90 17.42 10.59 o 9 8 1 12.29 33.90 16.55 o 10 8 1 228.32 234.97 31.63 o 11 8 1 2.27 19.64 22.43 o 12 8 1 196.47 192.99 43.22 o 13 8 1 6.61 13.70 47.02 o -12 9 1 13.59 53.20 34.92 o -11 9 1 78.36 97.44 50.55 o -10 9 1 253.89 307.92 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