#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/56/2015683.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_2015683_Fobs loop_ _publ_author_name 'Nygaard, Sune' 'Flood, Amar H.' 'Jeppesen, Jan O.' 'Bond, Andrew D.' _publ_section_title ; Cis- and trans-bis(2-cyanoethylsulfanyl)(decane-1,10-diyldithio)tetrathiafulvalene ; _journal_coeditor_code FA3047 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o677 _journal_page_last o680 _journal_volume 62 _journal_year 2006 _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 90.753 _cell_angle_gamma 90.000 _cell_length_a 5.3573 _cell_length_b 18.2960 _cell_length_c 27.0410 _exptl_crystal_F_000 1208.00 _reflns_d_resolution_high 0.8232 _[local]_cod_data_source_file fa3047Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' jj0608 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 477.62 _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 1 0 0 309.16 298.66 22.11 o 2 0 0 0.36 -39.73 47.48 o 3 0 0 5736.45 6241.05 324.40 o 4 0 0 1962.74 1973.92 99.88 o 5 0 0 1195.21 1220.05 127.16 o 6 0 0 183.04 -202.49 362.29 o 1 1 0 7937.08 9244.81 379.51 o 2 1 0 3.88 -11.11 20.56 o 3 1 0 5676.87 6084.78 206.51 o 4 1 0 947.31 1115.56 75.74 o 5 1 0 1592.67 1436.75 182.44 o 6 1 0 3.72 -210.00 386.72 o 1 2 0 25.60 8.14 16.24 o 2 2 0 4646.54 5087.71 157.63 o 3 2 0 2889.11 3081.60 142.36 o 4 2 0 23.10 -28.62 55.25 o 5 2 0 1264.23 1160.04 121.38 o 6 2 0 22.95 -248.34 248.34 o 1 3 0 3446.91 3583.32 107.01 o 2 3 0 13227.98 14546.55 420.52 o 3 3 0 840.54 885.10 54.88 o 4 3 0 227.09 146.96 48.61 o 5 3 0 1354.13 1429.92 138.11 o 6 3 0 154.58 157.81 102.89 o 0 4 0 14608.44 13626.17 435.26 o 1 4 0 10028.87 9234.94 236.97 o 2 4 0 124.13 117.50 31.78 o 3 4 0 76.45 41.39 37.02 o 4 4 0 297.74 247.83 53.85 o 5 4 0 1149.42 1526.86 144.79 o 6 4 0 453.49 489.45 121.10 o 1 5 0 48.44 99.13 20.00 o 2 5 0 906.31 1026.63 59.02 o 3 5 0 899.90 1033.76 49.06 o 4 5 0 3516.65 3581.63 143.28 o 5 5 0 365.33 456.88 110.56 o 6 5 0 204.41 177.75 133.73 o 0 6 0 8893.96 8236.85 272.00 o 1 6 0 4399.10 4197.04 107.51 o 2 6 0 403.14 271.66 62.65 o 3 6 0 703.43 778.22 45.82 o 4 6 0 1134.48 1197.24 77.37 o 5 6 0 130.59 136.79 106.49 o 6 6 0 351.73 419.52 139.82 o 1 7 0 12084.32 11638.15 286.09 o 2 7 0 503.01 533.65 55.83 o 3 7 0 832.12 1103.78 103.09 o 4 7 0 3331.00 3643.67 157.76 o 5 7 0 1222.15 1306.50 153.24 o 6 7 0 34.00 126.54 143.97 o 0 8 0 14025.33 13937.95 454.49 o 1 8 0 3393.71 3514.67 92.68 o 2 8 0 939.28 984.62 73.30 o 3 8 0 78.08 95.63 37.84 o 4 8 0 15.86 61.86 68.83 o 5 8 0 1671.67 2010.14 191.09 o 6 8 0 0.33 -46.16 157.29 o 1 9 0 0.06 -26.70 26.70 o 2 9 0 468.08 642.40 58.30 o 3 9 0 528.31 576.94 58.40 o 4 9 0 194.32 53.78 89.48 o 5 9 0 5.74 167.92 132.77 o 0 10 0 5571.07 5227.43 191.28 o 1 10 0 870.90 1084.66 72.38 o 2 10 0 650.98 629.42 54.19 o 3 10 0 747.49 691.52 63.60 o 4 10 0 462.70 591.09 109.00 o 5 10 0 287.46 387.59 146.87 o 1 11 0 389.91 583.23 92.83 o 2 11 0 3.65 649.11 196.22 o 3 11 0 545.14 615.20 104.80 o 4 11 0 626.15 464.35 149.79 o 5 11 0 130.26 138.38 154.22 o 0 12 0 1755.11 1770.90 102.56 o 1 12 0 1031.35 1329.37 131.30 o 2 12 0 1768.46 1606.80 83.34 o 3 12 0 690.98 807.48 106.95 o 4 12 0 31.98 -14.34 114.24 o 5 12 0 73.62 41.57 165.23 o 1 13 0 62.29 1798.71 382.43 o 2 13 0 2257.73 2296.31 106.40 o 3 13 0 41.82 221.72 77.27 o 4 13 0 17.06 127.72 127.42 o 5 13 0 107.32 34.59 179.44 o 0 14 0 226.83 667.78 136.24 o 1 14 0 1657.55 1787.43 113.98 o 2 14 0 132.72 115.31 69.15 o 3 14 0 5.05 -57.78 93.95 o 4 14 0 2413.59 2432.86 206.79 o 5 14 0 32.26 438.58 318.04 o 1 15 0 82.27 22.56 69.92 o 2 15 0 127.38 159.30 76.20 o 3 15 0 109.30 222.99 106.43 o 4 15 0 482.34 343.57 261.73 o 0 16 0 0.06 -36.71 96.61 o 1 16 0 1728.29 1784.73 108.08 o 2 16 0 499.62 468.89 91.41 o 3 16 0 336.30 356.70 132.49 o 4 16 0 112.92 166.33 168.72 o 1 17 0 197.11 280.32 92.93 o 2 17 0 180.94 345.78 104.88 o 3 17 0 200.11 198.39 153.14 o 4 17 0 9.04 186.23 201.20 o 0 18 0 3258.54 3093.06 210.94 o 1 18 0 32.21 5.46 100.31 o 2 18 0 120.64 300.78 132.45 o 3 18 0 7.41 52.44 164.09 o 1 19 0 20.73 -16.02 111.59 o 2 19 0 165.33 311.68 186.20 o 3 19 0 362.12 507.85 180.99 o 0 20 0 3915.05 3755.55 254.09 o 1 20 0 20.87 -89.88 122.39 o 2 20 0 166.36 141.10 177.66 o 1 21 0 0.21 63.63 164.92 o 2 21 0 1009.00 1149.22 215.17 o 0 22 0 109.37 61.12 275.31 o -6 1 1 0.20 -93.98 243.53 o -5 1 1 69.91 -66.52 66.52 o -4 1 1 3718.14 3897.47 126.30 o -3 1 1 1142.11 1228.61 66.26 o -2 1 1 141.37 102.50 30.83 o -1 1 1 1629.91 1992.24 78.61 o 1 1 1 1093.40 1017.23 45.99 o 2 1 1 3646.30 3872.68 113.68 o 3 1 1 10667.00 11267.44 388.89 o 4 1 1 2.32 19.72 47.09 o 5 1 1 83.32 70.33 65.54 o 6 1 1 14.88 92.67 268.56 o -6 2 1 3.59 -134.85 268.58 o -5 2 1 338.03 318.00 83.62 o -4 2 1 1811.49 1807.85 84.72 o -3 2 1 1410.80 1616.79 98.56 o -2 2 1 16.66 50.05 28.67 o -1 2 1 13154.94 14319.39 443.17 o 1 2 1 9286.71 9082.85 260.38 o 2 2 1 27.30 13.78 27.27 o 3 2 1 2555.43 2675.14 94.74 o 4 2 1 19.65 -37.82 47.04 o 5 2 1 3067.37 2905.95 165.13 o 6 2 1 78.20 -24.84 100.08 o -6 3 1 499.70 544.51 259.86 o -5 3 1 17.32 -21.27 83.33 o -4 3 1 18.02 56.08 45.82 o -3 3 1 86.99 111.46 34.48 o -2 3 1 395.35 422.01 27.36 o -1 3 1 610.74 624.92 29.17 o 1 3 1 231.93 188.14 16.50 o 2 3 1 19246.80 19723.30 621.75 o 3 3 1 2129.87 2200.99 81.68 o 4 3 1 10.91 18.69 114.31 o 5 3 1 510.84 426.03 98.33 o 6 3 1 931.37 809.59 130.00 o -6 4 1 19.88 4.40 105.18 o -5 4 1 23.20 95.36 92.97 o -4 4 1 83.58 107.93 48.50 o -3 4 1 1.21 -1.98 33.47 o -2 4 1 2107.46 1975.46 62.58 o -1 4 1 2085.73 2142.01 65.63 o 0 4 1 10791.05 10510.85 240.29 o 1 4 1 10572.14 10459.93 278.65 o 2 4 1 548.49 613.79 41.35 o 3 4 1 1095.21 1079.73 53.89 o 4 4 1 123.66 145.09 52.73 o 5 4 1 618.41 687.87 115.24 o 6 4 1 46.50 -19.11 137.52 o -6 5 1 29.74 62.26 118.13 o -5 5 1 29.68 41.84 97.10 o -4 5 1 886.60 1028.89 70.63 o -3 5 1 2493.04 2690.84 96.76 o -2 5 1 112.75 119.85 37.42 o -1 5 1 918.44 887.54 33.06 o 0 5 1 1627.97 1713.28 44.12 o 1 5 1 26510.67 25131.93 666.88 o 2 5 1 4192.50 4371.90 150.10 o 3 5 1 71.40 24.98 36.96 o 4 5 1 0.77 -24.14 42.32 o 5 5 1 25.40 31.86 104.30 o 6 5 1 18.01 87.81 132.46 o -6 6 1 16.84 17.00 127.15 o -5 6 1 1751.83 1941.27 171.68 o -4 6 1 6572.56 7177.87 258.47 o -3 6 1 72.87 100.11 39.44 o -2 6 1 4703.73 4621.61 140.69 o -1 6 1 155.70 150.99 27.06 o 0 6 1 930.11 889.51 34.95 o 1 6 1 2291.90 2266.05 63.32 o 2 6 1 6.69 -0.41 36.18 o 3 6 1 225.54 198.96 40.99 o 4 6 1 2559.71 2681.11 104.70 o 5 6 1 301.67 234.85 115.87 o 6 6 1 3.13 -10.01 137.44 o -6 7 1 537.01 305.55 264.44 o -5 7 1 1944.41 2370.22 224.13 o -4 7 1 30.97 278.88 93.81 o -3 7 1 79.72 115.73 45.33 o -2 7 1 70.61 80.78 41.10 o -1 7 1 4092.29 4269.15 120.92 o 0 7 1 3566.11 3415.71 81.32 o 1 7 1 11525.88 11356.75 289.40 o 2 7 1 597.44 705.74 46.84 o 3 7 1 5416.56 5386.63 178.29 o 4 7 1 42.32 83.40 45.55 o 5 7 1 441.42 164.39 142.44 o 6 7 1 2.35 89.05 191.34 o -6 8 1 25.32 -129.85 147.60 o -5 8 1 132.62 182.46 122.88 o -4 8 1 153.71 296.29 81.59 o -3 8 1 342.23 325.50 49.27 o -2 8 1 120.21 186.02 46.57 o -1 8 1 7086.92 7018.37 182.96 o 0 8 1 3895.42 4033.35 100.02 o 1 8 1 74.69 112.50 24.84 o 2 8 1 2746.04 2953.12 92.82 o 3 8 1 130.11 170.07 42.54 o 4 8 1 895.79 913.81 68.45 o 5 8 1 2.69 173.56 187.51 o 6 8 1 50.90 94.64 160.56 o -5 9 1 14.10 85.02 131.10 o -4 9 1 0.94 39.17 82.03 o -3 9 1 808.46 722.02 60.64 o -2 9 1 45.84 62.55 43.18 o -1 9 1 6.21 91.99 39.40 o 0 9 1 1398.02 1341.07 55.09 o 1 9 1 0.30 145.71 37.24 o 2 9 1 1852.16 2237.69 127.45 o 3 9 1 142.82 108.07 45.63 o 4 9 1 20.43 70.05 133.46 o 5 9 1 565.90 450.96 140.49 o -5 10 1 4.68 -55.13 132.13 o -4 10 1 3.61 0.01 94.11 o -3 10 1 12432.62 11907.62 383.34 o -2 10 1 131.77 177.31 46.99 o -1 10 1 2791.09 3041.55 95.93 o 0 10 1 152.00 579.37 51.36 o 1 10 1 1614.36 1631.07 59.13 o 2 10 1 227.47 230.69 41.00 o 3 10 1 1094.70 1117.97 89.16 o 4 10 1 604.06 407.13 107.87 o 5 10 1 19.49 -140.59 140.59 o -5 11 1 176.78 45.21 164.82 o -4 11 1 49.02 127.06 109.41 o -3 11 1 493.01 484.27 73.36 o -2 11 1 795.25 741.78 59.18 o -1 11 1 40.83 26.65 42.54 o 0 11 1 67.99 384.32 96.17 o 1 11 1 2714.86 2922.24 96.67 o 2 11 1 7649.48 7243.33 224.29 o 3 11 1 3562.40 3626.99 150.12 o 4 11 1 1.31 -2.71 107.14 o 5 11 1 39.12 2.42 154.10 o -5 12 1 1.02 -2.47 159.42 o -4 12 1 86.24 -36.22 127.16 o -3 12 1 391.45 709.04 141.66 o -2 12 1 138.76 231.18 56.40 o -1 12 1 3082.31 3151.43 131.38 o 0 12 1 431.92 723.30 71.24 o 1 12 1 0.03 106.44 48.66 o 2 12 1 293.99 825.58 124.33 o 3 12 1 136.01 224.40 80.14 o 4 12 1 420.61 584.94 157.50 o 5 12 1 17.81 51.71 169.87 o -5 13 1 1047.20 531.43 183.97 o -4 13 1 116.67 238.11 117.38 o -3 13 1 1554.74 1341.38 107.77 o -2 13 1 1155.09 1139.52 77.06 o -1 13 1 9348.81 9488.51 307.64 o 0 13 1 508.25 1088.99 170.67 o 1 13 1 7577.80 7753.00 256.48 o 2 13 1 44.06 343.74 105.93 o 3 13 1 529.53 471.63 127.77 o 4 13 1 34.96 80.38 129.82 o 5 13 1 128.07 158.47 177.15 o -5 14 1 1393.74 1561.43 342.81 o -4 14 1 354.85 254.27 127.12 o -3 14 1 338.70 245.23 97.41 o -2 14 1 606.67 462.84 74.58 o -1 14 1 100.15 317.01 60.83 o 0 14 1 2371.54 2381.40 103.48 o 1 14 1 4945.48 4701.67 167.98 o 2 14 1 40.00 -29.14 69.07 o 3 14 1 866.36 820.14 109.17 o 4 14 1 47.19 172.89 143.65 o -4 15 1 188.15 97.45 141.45 o -3 15 1 0.62 -116.78 116.78 o -2 15 1 200.46 259.63 80.31 o -1 15 1 242.84 217.10 71.03 o 0 15 1 485.68 540.28 63.27 o 1 15 1 313.19 389.98 86.46 o 2 15 1 559.37 300.33 82.96 o 3 15 1 14.75 111.12 105.04 o 4 15 1 235.33 254.04 158.26 o -4 16 1 101.66 130.17 148.44 o -3 16 1 25.60 30.00 125.61 o -2 16 1 126.50 65.36 89.63 o -1 16 1 2181.61 2047.24 114.19 o 0 16 1 4.73 20.82 67.13 o 1 16 1 1088.45 1121.73 145.27 o 2 16 1 871.92 789.31 94.86 o 3 16 1 400.04 329.51 128.72 o 4 16 1 1316.94 1187.17 189.33 o 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954.39 195.01 o -6 0 2 1487.54 1284.80 378.73 o -5 0 2 735.87 917.95 283.31 o -4 0 2 13438.03 12352.60 591.27 o -3 0 2 43.43 28.64 31.04 o -2 0 2 1.47 -11.11 18.56 o -1 0 2 2868.44 2474.89 117.85 o 1 0 2 3393.54 3401.59 218.32 o 2 0 2 352.36 341.19 37.26 o 3 0 2 16.76 -46.83 46.83 o 4 0 2 4.60 55.83 73.82 o 5 0 2 4394.56 4355.50 583.05 o 6 0 2 14.03 -10.73 365.95 o -6 1 2 550.44 462.90 248.51 o -5 1 2 118.15 65.27 181.95 o -4 1 2 409.11 384.42 57.02 o -3 1 2 3821.79 4113.32 132.71 o -2 1 2 27.28 4.52 27.94 o -1 1 2 3199.92 3708.17 124.80 o 1 1 2 95.02 66.43 20.16 o 2 1 2 459.04 438.12 28.22 o 3 1 2 1919.11 2158.68 84.03 o 4 1 2 644.98 688.37 60.52 o 5 1 2 56.06 55.99 147.45 o 6 1 2 59.64 -115.11 209.03 o -6 2 2 9.51 -185.43 239.21 o -5 2 2 0.01 -46.90 62.28 o -4 2 2 1582.21 1621.43 73.37 o -3 2 2 329.01 299.57 41.95 o -2 2 2 100.01 196.41 27.46 o -1 2 2 15701.45 17744.62 529.00 o 1 2 2 7275.64 7107.17 205.82 o 2 2 2 4616.74 4628.66 130.86 o 3 2 2 13104.79 13538.71 445.60 o 4 2 2 9.46 -51.87 51.87 o 5 2 2 2396.15 2181.46 183.77 o 6 2 2 66.25 30.23 109.20 o -6 3 2 77.65 -222.05 240.95 o -5 3 2 822.38 707.73 147.24 o -4 3 2 723.92 889.17 60.43 o -3 3 2 785.33 804.64 44.20 o -2 3 2 9760.94 10349.63 328.93 o -1 3 2 287.28 285.57 18.86 o 0 3 2 6944.93 6687.49 167.79 o 1 3 2 22.80 -8.46 16.38 o 2 3 2 747.37 831.83 35.88 o 3 3 2 1740.03 1918.83 82.01 o 4 3 2 18.13 -30.40 57.60 o 5 3 2 811.17 610.64 110.70 o 6 3 2 28.58 -58.67 125.96 o -6 4 2 122.25 -98.23 244.24 o -5 4 2 42.14 20.72 78.73 o -4 4 2 3.07 -41.33 46.51 o -3 4 2 29.88 87.43 32.61 o -2 4 2 4067.00 4463.28 131.32 o -1 4 2 1722.87 1777.03 54.95 o 0 4 2 1115.75 1147.05 32.96 o 1 4 2 12575.53 11886.08 318.15 o 2 4 2 3267.52 3591.20 117.68 o 3 4 2 382.52 390.37 60.71 o 4 4 2 207.68 115.83 66.68 o 5 4 2 0.18 -29.33 96.82 o 6 4 2 81.83 45.51 127.25 o -6 5 2 147.72 229.40 113.86 o -5 5 2 99.27 93.04 105.00 o -4 5 2 18.60 -25.26 49.66 o -3 5 2 31.38 32.25 35.81 o -2 5 2 1434.68 1444.21 56.46 o -1 5 2 1295.86 1382.61 41.46 o 0 5 2 19479.62 18857.60 458.43 o 1 5 2 14979.40 14313.59 381.34 o 2 5 2 456.18 404.74 59.58 o 3 5 2 1737.03 1912.38 90.50 o 4 5 2 0.00 -36.70 52.66 o 5 5 2 153.71 92.98 107.09 o 6 5 2 2.64 -35.38 141.46 o -6 6 2 470.40 198.17 125.17 o -5 6 2 25.22 56.50 201.27 o -4 6 2 2055.06 2593.56 134.56 o -3 6 2 161.91 201.16 39.29 o -2 6 2 2856.90 3078.94 99.45 o -1 6 2 920.30 965.55 33.74 o 0 6 2 1999.99 1911.54 51.22 o 1 6 2 1883.05 1959.39 62.17 o 2 6 2 1159.47 1225.70 73.05 o 3 6 2 868.13 788.72 105.17 o 4 6 2 7615.35 7829.56 276.98 o 5 6 2 144.29 241.07 118.00 o 6 6 2 419.43 507.86 300.01 o -6 7 2 0.53 88.13 134.33 o -5 7 2 4845.24 4803.19 317.39 o -4 7 2 1916.95 2075.91 105.48 o -3 7 2 315.45 292.75 44.13 o -2 7 2 1557.41 1566.48 79.65 o -1 7 2 19718.80 19254.48 485.68 o 0 7 2 1871.12 1944.03 53.39 o 1 7 2 736.05 755.17 46.59 o 2 7 2 696.24 736.31 42.11 o 3 7 2 267.69 154.68 63.02 o 4 7 2 1617.39 1651.19 87.39 o 5 7 2 102.45 -21.83 164.63 o 6 7 2 274.53 161.62 232.61 o -6 8 2 291.01 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