#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/52/2205251.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_2205251_Fobs loop_ _publ_author_name 'Bond, Andrew D.' 'Jeppesen, Jan O.' _publ_section_title ; 2,3-Bis(2-cyanoethylsulfanyl)-6,7-bis(methylsulfanyl)tetrathiafulvalene ; _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o765 _journal_page_last o766 _journal_volume 61 _journal_year 2005 _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 103.635 _cell_angle_gamma 90.000 _cell_length_a 16.2850 _cell_length_b 11.6795 _cell_length_c 10.7413 _exptl_crystal_F_000 960.00 _reflns_d_resolution_high 0.7000 _[local]_cod_data_source_file cv6462Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' jj0504 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 268.70 _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 1838.51 1796.99 34.74 o 4 0 0 11740.98 11885.66 250.50 o 5 0 0 33680.79 32702.67 686.68 o 6 0 0 925.08 926.18 26.09 o 7 0 0 185.45 143.14 6.58 o 8 0 0 797.74 980.51 31.36 o 9 0 0 549.71 509.59 20.06 o 10 0 0 1608.70 1673.30 35.86 o 11 0 0 2221.13 2236.69 51.78 o 12 0 0 971.67 958.16 24.43 o 13 0 0 49.93 52.13 10.51 o 14 0 0 3.30 -4.34 11.70 o 15 0 0 1.73 7.56 13.23 o 16 0 0 1218.58 1300.64 53.69 o 17 0 0 9.79 25.48 16.76 o 18 0 0 196.03 204.54 21.31 o 19 0 0 2.89 -1.14 19.64 o 20 0 0 0.78 17.53 23.25 o 21 0 0 40.25 23.55 25.46 o 22 0 0 12.49 5.25 24.74 o 3 1 0 390.60 413.48 6.59 o 4 1 0 1887.40 2073.62 31.98 o 5 1 0 1431.26 1481.18 25.63 o 6 1 0 2415.14 2488.44 38.65 o 7 1 0 1921.35 1831.99 27.62 o 8 1 0 48.90 83.94 7.45 o 9 1 0 1434.78 1484.21 23.72 o 10 1 0 5028.44 4935.93 71.65 o 11 1 0 2037.17 2081.52 32.94 o 12 1 0 643.43 601.53 19.20 o 13 1 0 102.17 86.74 7.80 o 14 1 0 208.43 201.43 10.85 o 15 1 0 522.56 502.47 16.84 o 16 1 0 1481.05 1517.39 33.95 o 17 1 0 16.54 12.72 11.69 o 18 1 0 3.55 -7.54 12.77 o 19 1 0 3.17 -10.17 14.04 o 20 1 0 16.17 7.46 15.37 o 21 1 0 474.79 451.94 22.35 o 22 1 0 38.63 14.60 18.59 o 1 2 0 3836.94 3811.77 41.97 o 2 2 0 2826.20 2784.12 31.96 o 3 2 0 675.16 738.96 9.97 o 4 2 0 2893.69 2905.57 37.85 o 5 2 0 21987.17 21930.30 291.09 o 6 2 0 506.93 563.28 12.72 o 7 2 0 526.67 441.98 12.27 o 8 2 0 346.59 340.30 10.13 o 9 2 0 10.80 5.52 4.05 o 10 2 0 19596.42 19180.82 255.68 o 11 2 0 1169.58 1204.80 20.00 o 12 2 0 0.56 4.11 5.94 o 13 2 0 2999.94 2866.30 47.13 o 14 2 0 1.54 1.67 7.87 o 15 2 0 350.60 336.99 14.26 o 16 2 0 2768.28 2728.63 53.75 o 17 2 0 0.02 1.54 10.99 o 18 2 0 326.70 365.33 16.64 o 19 2 0 4.33 8.17 13.49 o 20 2 0 116.10 120.40 16.50 o 21 2 0 2099.77 2113.65 76.61 o 22 2 0 0.88 0.24 19.39 o 1 3 0 3519.52 3536.74 41.84 o 2 3 0 130.96 115.55 2.72 o 3 3 0 82.24 83.82 3.22 o 4 3 0 24.76 33.18 2.35 o 5 3 0 966.99 992.13 14.24 o 6 3 0 4546.40 4588.22 57.01 o 7 3 0 101.16 89.91 4.43 o 8 3 0 22.27 14.05 3.79 o 9 3 0 3453.88 3265.38 45.90 o 10 3 0 765.41 694.68 21.26 o 11 3 0 4095.64 4086.26 57.42 o 12 3 0 1021.39 1047.90 19.52 o 13 3 0 250.71 237.63 9.31 o 14 3 0 1.93 7.08 7.72 o 15 3 0 1434.76 1429.81 29.76 o 16 3 0 186.54 216.51 19.12 o 17 3 0 1611.59 1558.70 33.28 o 18 3 0 676.09 697.01 22.43 o 19 3 0 474.57 469.35 23.32 o 20 3 0 1122.99 1117.02 29.94 o 21 3 0 79.28 62.63 19.01 o 22 3 0 130.97 107.49 21.83 o 0 4 0 3180.12 2957.31 57.13 o 1 4 0 257.39 301.66 4.56 o 2 4 0 575.46 510.99 7.74 o 3 4 0 105.71 114.10 7.28 o 4 4 0 89.39 89.06 5.54 o 5 4 0 559.12 618.47 10.23 o 6 4 0 2246.42 2219.31 31.30 o 7 4 0 404.34 360.41 7.53 o 8 4 0 102.12 119.60 8.66 o 9 4 0 587.96 631.86 16.94 o 10 4 0 692.87 682.17 13.12 o 11 4 0 5338.69 4988.70 69.48 o 12 4 0 6952.37 6713.11 103.43 o 13 4 0 517.07 487.04 12.61 o 14 4 0 904.63 961.28 24.14 o 15 4 0 163.08 175.38 14.50 o 16 4 0 106.92 106.72 11.60 o 17 4 0 632.26 628.39 26.97 o 18 4 0 180.66 142.74 14.31 o 19 4 0 58.44 64.28 15.64 o 20 4 0 440.89 498.10 23.40 o 21 4 0 216.68 191.53 20.72 o 1 5 0 6292.64 5889.96 72.42 o 2 5 0 1796.73 1608.71 20.56 o 3 5 0 724.50 720.65 10.79 o 4 5 0 7936.55 7870.23 111.21 o 5 5 0 1844.60 1866.32 26.46 o 6 5 0 169.21 149.20 5.18 o 7 5 0 587.10 639.87 14.16 o 8 5 0 1204.93 1162.28 18.45 o 9 5 0 858.45 837.33 15.54 o 10 5 0 143.79 145.86 6.90 o 11 5 0 2070.37 1989.57 32.00 o 12 5 0 50.78 35.88 6.96 o 13 5 0 794.07 813.87 17.05 o 14 5 0 12.13 10.08 8.50 o 15 5 0 1229.84 1319.99 26.85 o 16 5 0 647.79 693.26 27.27 o 17 5 0 25.27 29.42 13.08 o 18 5 0 274.53 295.75 17.78 o 19 5 0 15.04 13.25 16.09 o 20 5 0 1234.74 1239.57 34.90 o 21 5 0 11.74 10.67 19.77 o 0 6 0 3223.52 3304.84 64.41 o 1 6 0 568.25 530.97 8.13 o 2 6 0 3626.76 3437.76 42.99 o 3 6 0 2447.49 2437.05 30.99 o 4 6 0 1570.92 1762.49 24.01 o 5 6 0 1070.48 1157.45 18.44 o 6 6 0 6562.36 6552.96 93.52 o 7 6 0 767.35 737.22 12.88 o 8 6 0 17.73 12.28 4.67 o 9 6 0 598.45 565.86 11.96 o 10 6 0 124.46 126.79 6.95 o 11 6 0 329.07 349.85 14.24 o 12 6 0 147.60 140.22 8.37 o 13 6 0 0.19 -7.34 7.46 o 14 6 0 4.07 -4.86 8.67 o 15 6 0 81.23 75.92 12.58 o 16 6 0 50.59 25.64 11.33 o 17 6 0 330.27 339.14 25.11 o 18 6 0 319.46 307.88 21.11 o 19 6 0 157.61 152.88 18.49 o 20 6 0 0.93 -11.81 18.65 o 21 6 0 77.89 58.41 21.18 o 1 7 0 812.54 732.71 11.40 o 2 7 0 139.14 115.76 3.63 o 3 7 0 2994.12 2800.40 35.52 o 4 7 0 594.62 613.78 10.02 o 5 7 0 1584.34 1593.41 23.28 o 6 7 0 72.67 67.69 4.88 o 7 7 0 53.91 52.51 6.70 o 8 7 0 2129.92 2000.64 31.22 o 9 7 0 191.62 197.30 7.57 o 10 7 0 1741.45 1690.45 27.85 o 11 7 0 236.85 250.97 9.62 o 12 7 0 105.97 105.29 8.68 o 13 7 0 564.66 544.72 19.52 o 14 7 0 6.49 13.82 9.74 o 15 7 0 35.34 31.36 10.99 o 16 7 0 110.29 96.84 12.85 o 17 7 0 817.33 807.38 33.61 o 18 7 0 0.72 7.05 15.97 o 19 7 0 5.02 1.59 17.91 o 20 7 0 65.12 54.58 20.22 o 0 8 0 4541.22 4684.59 82.78 o 1 8 0 1732.92 1865.55 24.33 o 2 8 0 394.72 409.26 8.82 o 3 8 0 548.73 536.49 11.07 o 4 8 0 401.23 387.58 7.40 o 5 8 0 1595.50 1595.13 23.33 o 6 8 0 2697.31 2712.20 38.10 o 7 8 0 2646.19 2732.51 38.94 o 8 8 0 1264.68 1284.43 21.72 o 9 8 0 838.28 822.54 16.84 o 10 8 0 14.14 13.73 6.57 o 11 8 0 857.57 829.71 17.93 o 12 8 0 224.76 248.58 10.84 o 13 8 0 43.02 47.13 9.50 o 14 8 0 38.19 56.21 10.73 o 15 8 0 75.91 79.77 12.32 o 16 8 0 304.31 322.51 16.40 o 17 8 0 98.00 92.90 14.82 o 18 8 0 94.34 96.61 17.86 o 19 8 0 17.42 -0.86 21.16 o 1 9 0 606.06 648.26 15.72 o 2 9 0 78.23 72.29 4.08 o 3 9 0 3140.14 3137.14 44.11 o 4 9 0 2.61 -0.09 4.17 o 5 9 0 5.43 7.00 4.75 o 6 9 0 937.81 980.38 16.98 o 7 9 0 57.03 49.16 5.64 o 8 9 0 138.10 137.75 8.21 o 9 9 0 13.36 22.33 6.64 o 10 9 0 72.02 70.69 7.68 o 11 9 0 119.80 141.84 11.49 o 12 9 0 40.41 33.84 8.97 o 13 9 0 2660.67 2647.67 46.29 o 14 9 0 29.67 36.19 12.01 o 15 9 0 3.88 9.57 13.10 o 16 9 0 378.41 378.79 35.66 o 17 9 0 78.78 55.89 16.84 o 18 9 0 871.09 915.48 31.11 o 19 9 0 17.51 7.27 24.39 o 0 10 0 35.65 29.30 5.34 o 1 10 0 171.98 156.04 6.37 o 2 10 0 111.85 113.87 5.91 o 3 10 0 571.37 598.84 13.33 o 4 10 0 44.97 51.23 5.80 o 5 10 0 247.09 244.99 7.88 o 6 10 0 805.29 798.73 16.11 o 7 10 0 717.79 738.93 17.08 o 8 10 0 228.08 212.51 13.97 o 9 10 0 86.53 106.40 9.89 o 10 10 0 1310.18 1299.69 26.54 o 11 10 0 255.02 279.76 13.56 o 12 10 0 12.59 15.31 9.66 o 13 10 0 46.01 56.52 11.28 o 14 10 0 53.92 51.79 15.04 o 15 10 0 547.31 481.18 29.63 o 16 10 0 1549.36 1690.25 49.60 o 17 10 0 7.28 37.73 21.38 o 18 10 0 0.46 -3.85 23.43 o 1 11 0 56.95 48.60 5.29 o 2 11 0 303.35 287.62 9.41 o 3 11 0 476.72 452.05 11.80 o 4 11 0 521.97 483.04 13.20 o 5 11 0 202.11 181.53 11.55 o 6 11 0 768.58 761.25 23.39 o 7 11 0 40.30 31.98 6.02 o 8 11 0 299.45 265.41 9.77 o 9 11 0 272.92 298.52 13.49 o 10 11 0 97.14 68.43 10.74 o 11 11 0 887.88 917.18 25.86 o 12 11 0 216.90 240.12 23.56 o 13 11 0 125.62 125.60 14.99 o 14 11 0 0.05 1.48 16.25 o 15 11 0 75.34 48.57 18.48 o 16 11 0 10.27 11.68 19.75 o 0 12 0 895.27 848.97 36.81 o 1 12 0 141.14 138.64 9.75 o 2 12 0 120.35 104.69 13.11 o 3 12 0 926.11 970.56 24.40 o 4 12 0 395.96 407.88 15.95 o 5 12 0 374.69 363.52 30.20 o 6 12 0 524.65 518.25 25.82 o 7 12 0 40.89 42.49 11.23 o 8 12 0 648.87 622.58 39.78 o 9 12 0 14.18 13.75 14.39 o 10 12 0 21.46 25.61 15.41 o 11 12 0 213.44 186.05 33.02 o 12 12 0 354.51 355.48 21.01 o 13 12 0 2.60 -3.15 13.65 o 14 12 0 116.06 91.23 16.35 o 15 12 0 3.35 -5.72 18.32 o 1 13 0 554.11 497.42 17.60 o 2 13 0 161.87 168.49 12.55 o 3 13 0 0.70 -6.10 10.62 o 4 13 0 760.23 766.29 23.31 o 5 13 0 103.96 88.81 12.00 o 6 13 0 41.04 20.01 12.10 o 7 13 0 684.49 729.29 26.40 o 8 13 0 57.23 28.38 14.25 o 9 13 0 72.20 59.28 16.17 o 10 13 0 77.69 65.48 17.63 o 11 13 0 0.16 6.00 20.87 o 12 13 0 83.92 61.20 23.56 o 13 13 0 76.28 106.36 26.06 o 14 13 0 1.79 0.43 27.06 o 0 14 0 7.10 -2.02 34.83 o 1 14 0 11.43 12.71 25.15 o 2 14 0 1315.23 1306.65 52.58 o 3 14 0 121.69 130.74 12.45 o 4 14 0 150.11 156.95 19.34 o 5 14 0 64.64 45.11 14.95 o 6 14 0 9.92 14.83 16.01 o 7 14 0 295.19 273.35 29.30 o 8 14 0 108.76 95.28 16.45 o 9 14 0 12.40 16.70 16.89 o 10 14 0 0.64 -6.94 18.21 o 11 14 0 6.84 0.81 22.72 o 12 14 0 10.35 2.79 25.28 o 1 15 0 147.62 168.18 31.91 o 2 15 0 56.06 59.13 29.73 o 3 15 0 209.64 162.50 47.62 o 4 15 0 137.32 141.37 15.64 o 5 15 0 9.32 13.27 14.65 o 6 15 0 455.40 479.49 24.72 o 7 15 0 85.74 55.21 18.71 o 8 15 0 177.94 189.28 22.73 o 9 15 0 27.81 21.39 22.64 o 0 16 0 58.36 22.90 49.13 o 1 16 0 1.01 5.10 33.24 o 2 16 0 10.71 -5.48 33.11 o 3 16 0 15.69 30.27 48.12 o 4 16 0 32.04 -9.18 48.55 o 5 16 0 2.88 6.50 49.64 o 6 16 0 72.73 48.45 16.02 o -22 1 1 175.74 159.92 19.47 o -21 1 1 0.95 16.77 15.32 o -20 1 1 549.04 503.55 21.34 o -19 1 1 46.04 38.94 13.19 o -18 1 1 707.12 759.25 31.59 o -17 1 1 5.18 5.84 10.46 o -16 1 1 2235.88 2199.61 44.97 o -15 1 1 927.84 986.28 27.34 o -14 1 1 464.07 414.42 13.16 o -13 1 1 3748.66 3631.99 57.93 o -12 1 1 1217.90 1140.75 20.81 o -11 1 1 363.60 319.81 12.98 o -10 1 1 2135.32 2175.33 35.68 o -9 1 1 3514.54 3576.45 55.64 o -8 1 1 670.63 677.63 13.25 o -7 1 1 6.97 1.42 3.32 o -6 1 1 9773.62 9462.69 151.58 o -5 1 1 53293.96 50895.41 714.09 o -4 1 1 4979.95 5164.78 73.37 o -3 1 1 131.08 125.80 3.60 o 2 1 1 4711.26 4959.86 55.90 o 3 1 1 125.61 109.65 3.92 o 4 1 1 646.25 689.80 9.68 o 5 1 1 14154.48 14298.74 200.35 o 6 1 1 8.49 13.10 2.88 o 7 1 1 1401.33 1481.87 23.20 o 8 1 1 1649.65 1666.45 29.67 o 9 1 1 14.83 8.09 4.25 o 10 1 1 51.57 49.81 6.41 o 11 1 1 4747.76 4728.97 69.41 o 12 1 1 325.58 323.08 17.57 o 13 1 1 47.76 47.32 9.15 o 14 1 1 177.63 167.63 13.45 o 15 1 1 2077.96 2026.50 59.48 o 16 1 1 886.43 906.92 27.50 o 17 1 1 340.24 353.76 18.99 o 18 1 1 1613.65 1607.32 37.89 o 19 1 1 10.10 18.40 15.17 o 20 1 1 14.98 5.76 17.20 o 21 1 1 845.99 875.50 42.16 o 22 1 1 155.36 175.48 21.50 o -22 2 1 625.70 505.57 28.15 o -21 2 1 5.59 6.36 16.60 o -20 2 1 35.39 30.77 14.60 o -19 2 1 22.26 14.32 13.21 o -18 2 1 159.67 155.01 13.71 o -17 2 1 52.28 75.08 13.18 o -16 2 1 473.40 481.78 24.95 o -15 2 1 2029.95 1918.56 34.36 o -14 2 1 732.71 658.26 15.85 o -13 2 1 1.33 4.77 6.32 o -12 2 1 3351.63 3165.24 51.08 o -11 2 1 4766.83 4922.09 81.97 o -10 2 1 4860.39 4912.28 76.16 o -9 2 1 77.32 87.97 9.50 o -8 2 1 1121.82 1235.86 22.70 o -7 2 1 1.34 1.30 3.18 o -6 2 1 4629.15 4594.83 62.62 o -5 2 1 29.67 24.48 3.06 o -4 2 1 1259.51 1248.17 17.76 o -3 2 1 83.16 103.92 2.66 o -2 2 1 3095.17 3048.60 39.73 o -1 2 1 408.67 452.31 8.01 o 0 2 1 11296.07 12029.65 136.43 o 1 2 1 4557.42 4840.05 54.77 o 2 2 1 9904.74 9998.96 111.93 o 3 2 1 3107.03 3055.71 34.91 o 4 2 1 12804.00 12357.69 156.37 o 5 2 1 819.19 1105.46 17.37 o 6 2 1 3.64 28.66 3.63 o 7 2 1 2688.59 2572.15 38.05 o 8 2 1 1784.56 1925.93 28.12 o 9 2 1 1415.43 1429.35 22.10 o 10 2 1 610.00 520.27 16.08 o 11 2 1 3248.43 3112.79 44.74 o 12 2 1 694.43 606.28 14.50 o 13 2 1 11.51 11.64 7.84 o 14 2 1 494.18 511.50 28.74 o 15 2 1 705.23 754.84 23.84 o 16 2 1 2081.92 2118.83 44.52 o 17 2 1 135.24 130.01 14.00 o 18 2 1 145.49 171.92 16.14 o 19 2 1 20.20 25.85 14.80 o 20 2 1 666.33 657.26 24.36 o 21 2 1 229.33 247.36 20.46 o 22 2 1 56.95 28.75 24.62 o -22 3 1 1.82 -2.39 19.90 o -21 3 1 927.19 1007.35 34.55 o -20 3 1 80.96 55.04 16.46 o -19 3 1 10.04 7.89 13.42 o -18 3 1 2235.36 2267.86 44.73 o -17 3 1 337.33 349.31 15.22 o -16 3 1 917.59 956.31 28.97 o -15 3 1 586.81 624.15 16.11 o -14 3 1 103.74 121.02 11.18 o -13 3 1 948.39 854.32 19.43 o -12 3 1 183.87 177.99 8.19 o -11 3 1 1236.13 1226.32 21.35 o -10 3 1 1950.25 1905.21 32.09 o -9 3 1 288.97 329.71 13.04 o -8 3 1 827.76 883.01 15.44 o -7 3 1 192.99 237.16 7.61 o -6 3 1 114.42 145.99 5.54 o -5 3 1 304.08 421.32 12.22 o -4 3 1 376.78 378.38 13.05 o -3 3 1 931.89 998.98 15.25 o -2 3 1 35.72 34.98 2.28 o -1 3 1 16879.59 17179.22 230.73 o 0 3 1 53615.29 51386.74 626.77 o 1 3 1 5675.45 6207.38 72.89 o 2 3 1 362.51 400.00 6.18 o 3 3 1 377.41 454.36 6.47 o 4 3 1 294.92 256.87 5.57 o 5 3 1 40609.72 39331.14 520.27 o 6 3 1 1492.80 1449.81 21.36 o 7 3 1 2751.66 2777.52 38.98 o 8 3 1 42.98 72.79 4.77 o 9 3 1 286.18 270.27 9.70 o 10 3 1 1289.46 1230.31 29.23 o 11 3 1 187.60 197.03 9.07 o 12 3 1 3282.94 3248.29 52.30 o 13 3 1 20.57 12.94 7.60 o 14 3 1 118.07 110.09 10.55 o 15 3 1 756.32 716.81 27.32 o 16 3 1 1356.89 1398.09 36.84 o 17 3 1 20.09 12.82 11.75 o 18 3 1 4.70 -2.01 13.13 o 19 3 1 102.41 89.79 15.78 o 20 3 1 446.86 405.33 20.79 o 21 3 1 57.34 56.46 19.18 o -22 4 1 509.92 539.92 27.27 o -21 4 1 2063.90 2089.75 63.68 o -20 4 1 533.41 585.98 37.23 o -19 4 1 197.12 224.25 19.33 o -18 4 1 204.07 206.45 15.72 o -17 4 1 44.87 28.71 11.29 o -16 4 1 3824.98 3917.04 64.08 o -15 4 1 572.99 557.10 16.33 o -14 4 1 102.00 95.39 8.62 o -13 4 1 318.43 307.71 10.27 o -12 4 1 759.48 719.20 14.88 o -11 4 1 2693.50 2545.65 39.69 o -10 4 1 1281.75 1364.66 22.94 o -9 4 1 127.84 147.52 9.37 o -8 4 1 1750.43 1764.83 27.57 o -7 4 1 2054.23 1983.27 30.14 o -6 4 1 13.23 29.10 4.89 o -5 4 1 3418.07 3480.49 53.71 o -4 4 1 1702.33 1635.42 24.36 o -3 4 1 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