#------------------------------------------------------------------------------ #$Date: 2009-12-10 09:06:56 +0200 (Thu, 10 Dec 2009) $ #$Revision: 927 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2223704.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_2223704_Fobs loop_ _publ_author_name 'Ueda, Kazumasa' 'Yoza, Kenji' _publ_section_title ; 5-(4,5-Diiodo-1,3-dithiol-2-ylidene)-4',5'-bis(methylsulfanyl)-2,2'-bi-1,3-dithiole-4(5H)-thione ; _journal_coeditor_code CV2627 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2831 _journal_volume 65 _journal_year 2009 _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 103.544 _cell_angle_gamma 90.000 _cell_length_a 29.5395 _cell_length_b 5.3543 _cell_length_c 25.1630 _exptl_crystal_F_000 2576.00 _reflns_d_resolution_high 0.7701 _[local]_cod_data_source_file cv2627Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 090904_1140' _shelx_refln_list_code 4 _shelx_f_calc_maximum 836.39 _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 145925.41 136117.86 4093.24 o 4 0 0 489.31 346.47 51.26 o 6 0 0 74861.45 76028.69 1880.69 o 8 0 0 301660.78 317772.31 7646.07 o 10 0 0 23099.92 29344.42 816.62 o 12 0 0 8772.05 11394.83 400.35 o 14 0 0 48825.76 48831.55 1322.23 o 16 0 0 8399.78 7534.11 469.99 o 18 0 0 10284.62 12989.38 488.67 o 20 0 0 7873.17 9706.80 446.59 o 22 0 0 6281.14 6388.68 471.46 o 24 0 0 5236.99 6309.46 424.75 o 26 0 0 10471.19 10933.40 781.78 o 28 0 0 27461.95 30236.37 1349.10 o 30 0 0 42999.67 44998.55 1833.95 o 32 0 0 11601.32 15180.97 1521.85 o 34 0 0 752.21 1049.55 569.75 o 36 0 0 4774.98 5817.50 1057.05 o 1 1 0 53676.52 60507.94 1913.47 o 3 1 0 19675.49 23162.09 638.05 o 5 1 0 69456.86 71580.99 1811.45 o 7 1 0 23524.25 25275.29 617.03 o 9 1 0 252855.63 263558.28 7000.97 o 11 1 0 2011.13 2740.22 174.21 o 13 1 0 54065.40 54924.18 1288.98 o 15 1 0 2101.91 2619.09 173.70 o 17 1 0 6448.10 6926.23 309.66 o 19 1 0 3421.56 3998.84 241.96 o 21 1 0 13620.52 14059.35 449.30 o 23 1 0 2729.68 3236.64 237.57 o 25 1 0 0.19 -114.15 114.15 o 27 1 0 593.00 1082.15 253.30 o 29 1 0 47.18 41.45 268.95 o 31 1 0 749.95 930.52 364.97 o 33 1 0 276.42 244.94 322.84 o 35 1 0 2350.65 2057.09 487.61 o 0 2 0 109042.99 99137.36 4475.57 o 2 2 0 5071.76 5003.95 306.54 o 4 2 0 2731.54 3168.45 219.04 o 6 2 0 35876.84 33232.98 2207.80 o 8 2 0 33843.89 29863.73 872.45 o 10 2 0 23709.69 22610.61 615.98 o 12 2 0 1453.77 1881.82 190.44 o 14 2 0 10915.42 10259.79 593.10 o 16 2 0 24692.74 25112.92 720.66 o 18 2 0 2492.93 3299.30 292.18 o 20 2 0 17.88 31.85 125.01 o 22 2 0 8507.59 8178.29 506.24 o 24 2 0 5642.37 5843.70 476.22 o 26 2 0 7230.75 8760.51 817.12 o 28 2 0 7.14 145.04 239.16 o 30 2 0 1338.97 1003.41 539.77 o 32 2 0 78.16 382.34 509.78 o 34 2 0 542.48 547.26 607.24 o 1 3 0 303516.84 303927.94 7566.17 o 3 3 0 81629.24 80194.08 2175.05 o 5 3 0 61052.29 57624.92 3575.96 o 7 3 0 68927.21 68626.09 1876.76 o 9 3 0 77592.77 72622.56 1973.26 o 11 3 0 813.49 490.63 154.49 o 13 3 0 5576.15 5448.91 565.15 o 15 3 0 564.99 729.43 364.53 o 17 3 0 40035.75 36001.43 1249.72 o 19 3 0 2310.72 1990.03 340.23 o 21 3 0 65.63 -8.82 153.33 o 23 3 0 5.54 183.61 179.39 o 25 3 0 130.04 -209.91 404.83 o 27 3 0 5589.57 4265.78 563.66 o 29 3 0 21278.45 20183.75 1686.77 o 31 3 0 5915.20 5989.62 693.06 o 33 3 0 16460.94 17340.04 1926.67 o 0 4 0 36936.64 38533.80 1537.19 o 2 4 0 18469.35 17697.12 1139.51 o 4 4 0 5230.78 5190.36 397.11 o 6 4 0 27811.55 28702.40 1589.32 o 8 4 0 79155.23 75423.79 2615.52 o 10 4 0 6380.62 5090.80 491.25 o 12 4 0 214.28 88.98 157.82 o 14 4 0 13207.39 12956.34 656.61 o 16 4 0 11758.83 10962.72 677.34 o 18 4 0 21267.56 22065.97 1199.42 o 20 4 0 21769.69 22416.85 1765.49 o 22 4 0 722.35 511.88 357.56 o 24 4 0 5042.60 5402.22 697.20 o 26 4 0 16687.95 19516.13 1344.76 o 28 4 0 3335.43 3976.81 643.02 o 30 4 0 2913.90 2404.99 1604.31 o 1 5 0 299.64 140.30 275.25 o 3 5 0 5074.73 4188.75 854.63 o 5 5 0 4464.11 4520.98 561.61 o 7 5 0 5775.84 8147.04 711.42 o 9 5 0 600.61 825.60 509.78 o 11 5 0 868.01 740.24 364.97 o 13 5 0 21.48 249.61 340.21 o 15 5 0 1949.06 1664.34 682.21 o 17 5 0 312.00 454.05 346.53 o 19 5 0 7855.54 10080.79 1536.84 o 21 5 0 77.91 -304.23 304.23 o 23 5 0 13004.42 14479.38 1197.42 o 25 5 0 88.56 312.50 418.56 o 0 6 0 31306.35 35872.07 2361.48 o 2 6 0 5973.69 6297.29 1064.54 o 4 6 0 1162.30 1334.43 629.73 o 8 6 0 20243.13 19169.25 1799.23 o 10 6 0 311.96 547.63 409.07 o 12 6 0 2086.95 1201.43 536.02 o 14 6 0 3305.33 3214.25 963.34 o 16 6 0 7144.00 7057.25 843.39 o 18 6 0 2057.71 626.32 562.26 o -35 1 1 4047.90 5247.74 937.10 o -33 1 1 1062.15 363.59 348.60 o -31 1 1 34682.03 37760.59 1636.37 o -29 1 1 21262.12 23955.64 1311.94 o -27 1 1 70407.10 74400.93 2428.56 o -25 1 1 3784.62 3624.36 328.56 o -23 1 1 24036.41 23848.80 719.92 o -21 1 1 125279.74 121988.04 2984.19 o -19 1 1 40122.96 39809.68 1298.48 o -17 1 1 8599.08 8275.63 336.71 o -15 1 1 19939.32 18921.42 754.20 o -13 1 1 71875.73 74219.84 1913.09 o -11 1 1 131.19 185.67 67.73 o -9 1 1 17699.51 16257.58 442.42 o -7 1 1 42265.86 42795.08 984.56 o -5 1 1 193635.16 206023.72 4356.90 o -3 1 1 6941.84 6483.10 261.14 o -1 1 1 8431.77 7571.74 479.79 o 1 1 1 60642.29 62784.41 1783.17 o 3 1 1 39605.76 39063.78 1023.20 o 5 1 1 5421.43 6903.09 246.60 o 7 1 1 115051.83 120816.65 3774.63 o 9 1 1 468336.84 459334.97 8571.52 o 11 1 1 1895.46 1691.81 188.67 o 13 1 1 193.58 142.47 68.86 o 15 1 1 95292.70 93470.41 1974.59 o 17 1 1 185195.08 175131.52 3815.79 o 19 1 1 90413.69 85981.66 2667.47 o 21 1 1 3842.46 4058.46 256.70 o 23 1 1 20268.35 21472.25 1143.74 o 25 1 1 26087.40 26868.72 865.65 o 27 1 1 23080.16 23100.38 1004.32 o 29 1 1 16668.41 16483.09 1769.24 o 31 1 1 11754.13 11314.22 879.20 o 33 1 1 1895.12 961.50 392.77 o 35 1 1 309.57 817.15 577.25 o -34 2 1 2986.69 1934.17 734.68 o -32 2 1 2777.81 1844.21 659.72 o -30 2 1 55731.72 54716.15 2130.45 o -28 2 1 31792.11 33775.93 1165.28 o -26 2 1 185.49 201.87 172.23 o -24 2 1 8026.24 7914.18 515.36 o -22 2 1 28619.06 28453.71 975.81 o -20 2 1 75616.20 75754.13 2777.92 o -18 2 1 17301.15 18537.43 685.73 o -16 2 1 79195.52 76390.89 1788.42 o -14 2 1 79054.39 77294.96 1792.92 o -12 2 1 29496.75 30417.75 796.55 o -10 2 1 9133.27 10784.55 411.19 o -8 2 1 97.59 271.23 87.02 o -6 2 1 189.78 85.88 83.19 o -4 2 1 21167.79 21601.70 670.94 o -2 2 1 3756.00 3466.09 465.33 o 0 2 1 145541.19 152315.00 4762.86 o 2 2 1 96499.44 97047.69 2501.38 o 4 2 1 19016.21 20575.51 728.75 o 6 2 1 14395.75 15252.75 555.59 o 8 2 1 104893.91 107758.79 3288.90 o 10 2 1 153428.13 150162.89 3782.84 o 12 2 1 42832.43 42974.10 1056.67 o 14 2 1 69732.62 68219.09 1600.14 o 16 2 1 53727.74 50873.03 1477.17 o 18 2 1 159130.69 155212.17 4000.33 o 20 2 1 63885.87 61685.70 1780.16 o 22 2 1 10967.32 11100.03 547.14 o 24 2 1 21544.21 18327.58 827.44 o 26 2 1 72215.46 67769.80 1993.96 o 28 2 1 5803.17 5723.48 476.14 o 30 2 1 1215.65 1187.42 366.07 o 32 2 1 6661.22 5277.73 982.08 o 34 2 1 10106.24 9993.20 1394.40 o -33 3 1 3556.37 3078.69 527.57 o -31 3 1 2570.87 2394.91 967.08 o -29 3 1 8868.35 9368.07 841.03 o -27 3 1 2562.01 2410.18 450.23 o -25 3 1 9610.30 8248.32 820.90 o -23 3 1 5283.55 3854.63 527.25 o -21 3 1 2456.98 1924.87 418.36 o -19 3 1 3621.80 3583.46 523.03 o -17 3 1 570.79 305.69 160.09 o -15 3 1 18542.01 17955.76 697.89 o -13 3 1 9570.10 9530.31 496.90 o -11 3 1 4514.44 4438.30 432.87 o -9 3 1 20865.02 20047.91 610.75 o -7 3 1 547.65 490.08 156.16 o -5 3 1 22046.35 21316.62 729.73 o -3 3 1 3574.71 3765.71 465.94 o -1 3 1 20653.30 20537.29 898.51 o 1 3 1 17920.41 19767.13 710.65 o 3 3 1 1365.05 1112.48 239.24 o 5 3 1 4460.19 4946.23 329.97 o 7 3 1 2561.54 2486.02 307.37 o 9 3 1 16650.43 17626.63 974.58 o 11 3 1 43084.26 41034.45 1527.33 o 13 3 1 5735.05 5883.28 414.28 o 15 3 1 11547.81 12487.70 762.04 o 17 3 1 2414.67 1900.50 255.10 o 19 3 1 28.46 113.50 146.79 o 21 3 1 11428.40 11929.98 630.44 o 23 3 1 2264.12 1609.24 264.21 o 25 3 1 1712.77 1404.79 376.46 o 27 3 1 1946.19 1911.81 566.01 o 29 3 1 243.74 379.71 336.03 o 31 3 1 10726.72 7935.09 806.29 o 33 3 1 9862.10 8546.32 1341.92 o -30 4 1 10435.43 11038.07 2207.80 o -28 4 1 9241.11 9928.23 955.31 o -26 4 1 1084.24 1364.33 442.72 o -24 4 1 951.48 901.13 389.60 o -22 4 1 49425.04 56539.83 2322.93 o -20 4 1 25575.10 26389.97 1817.97 o -18 4 1 2507.72 2575.04 482.19 o -16 4 1 4535.63 5215.67 693.45 o -14 4 1 14990.27 15406.23 704.53 o -12 4 1 446.52 268.08 180.90 o -10 4 1 103.36 -81.13 156.69 o -8 4 1 450.92 752.45 940.85 o -6 4 1 6975.80 6644.47 571.85 o -4 4 1 675.57 359.02 180.14 o -2 4 1 2695.67 2413.01 294.71 o 0 4 1 601.36 128.80 173.49 o 2 4 1 5693.25 6516.40 585.74 o 4 4 1 16096.87 14911.68 822.76 o 6 4 1 30685.87 32326.75 2425.21 o 8 4 1 61047.96 61262.79 3452.26 o 10 4 1 26148.95 26749.43 1173.30 o 12 4 1 20791.12 20519.79 1681.93 o 14 4 1 38325.68 38137.31 1273.95 o 16 4 1 10894.67 12019.28 641.19 o 18 4 1 6825.78 7536.14 1484.36 o 20 4 1 6831.14 5341.77 933.35 o 22 4 1 22.16 -282.51 282.51 o 24 4 1 5055.49 6477.87 756.02 o 26 4 1 25302.26 25410.42 1411.09 o 28 4 1 1642.64 2312.33 548.48 o 30 4 1 1207.21 1361.13 455.65 o -25 5 1 3445.20 1733.15 577.25 o -23 5 1 4890.26 4011.85 679.93 o -21 5 1 11981.77 13615.55 1132.01 o -19 5 1 19350.31 20729.55 1506.85 o -17 5 1 351.22 126.23 348.92 o -15 5 1 44648.16 47928.71 2080.46 o -13 5 1 44912.42 45170.36 2665.10 o -11 5 1 18551.64 18758.51 1525.59 o -9 5 1 931.84 762.73 558.51 o -7 5 1 1124.20 1300.00 937.10 o -5 5 1 914.18 -101.91 243.65 o -3 5 1 91.81 139.57 283.27 o -1 5 1 57185.51 59950.83 3579.71 o 1 5 1 86350.04 88618.98 3474.75 o 3 5 1 26365.55 26100.98 1390.65 o 5 5 1 7434.62 9118.32 781.56 o 7 5 1 4064.96 4074.47 940.85 o 9 5 1 33000.96 33157.79 1462.28 o 11 5 1 15617.57 14781.19 1080.78 o 13 5 1 288.71 -4.32 476.05 o 15 5 1 1897.37 3069.65 877.12 o 17 5 1 53920.09 56707.32 2398.65 o 19 5 1 4227.31 2931.84 1274.45 o 21 5 1 13646.78 12419.23 1082.84 o 23 5 1 18383.26 21606.84 1817.97 o 25 5 1 6664.98 6002.64 869.63 o -18 6 1 1747.31 2697.02 625.01 o -16 6 1 898.10 -5.97 379.96 o -14 6 1 949.16 965.20 451.94 o -12 6 1 2244.98 2684.78 563.22 o -10 6 1 5432.46 5517.63 982.08 o -8 6 1 2522.24 3336.06 764.67 o -6 6 1 102.17 -117.05 311.39 o -4 6 1 6544.90 6597.16 1079.54 o -2 6 1 497.86 1139.51 629.73 o 0 6 1 7098.84 8838.70 1214.48 o 2 6 1 1126.42 1109.71 422.49 o 4 6 1 244.86 307.37 517.28 o 8 6 1 28129.77 22107.99 1724.26 o 10 6 1 8786.30 7217.23 831.11 o 12 6 1 28.95 -113.03 369.09 o 14 6 1 101.02 175.14 428.51 o 16 6 1 1222.21 1197.04 509.78 o 18 6 1 3694.21 1600.35 584.75 o -32 0 2 2065.11 2796.30 697.20 o -30 0 2 13271.33 13058.10 930.05 o -28 0 2 270.62 84.45 259.10 o -26 0 2 355.62 218.60 232.52 o -24 0 2 11241.60 13138.00 598.11 o -22 0 2 37353.27 39160.80 1236.35 o -20 0 2 61681.29 68295.23 1858.14 o -18 0 2 515056.66 541695.50 13772.29 o -16 0 2 106584.48 114652.09 2917.51 o -14 0 2 369204.91 373091.16 11497.71 o -12 0 2 476701.75 453360.09 11904.37 o -10 0 2 274171.97 250234.02 14608.04 o -8 0 2 41542.82 47001.44 1209.98 o -6 0 2 155978.81 165041.05 3988.69 o -4 0 2 191617.38 199965.06 8658.78 o -2 0 2 524.31 884.62 112.45 o 0 0 2 13236.02 13464.12 430.84 o 2 0 2 9024.12 10892.81 562.26 o 4 0 2 140597.89 155020.58 4601.32 o 6 0 2 24855.69 26752.11 850.70 o 8 0 2 73511.41 74209.48 1867.43 o 10 0 2 18809.35 17231.76 531.73 o 12 0 2 14332.88 13970.11 472.83 o 14 0 2 597.59 442.96 130.61 o 16 0 2 11499.59 11174.26 427.32 o 18 0 2 47896.41 48945.84 1366.27 o 20 0 2 33008.68 31633.84 1443.04 o 22 0 2 2497.10 2233.91 296.89 o 24 0 2 6544.36 5857.21 535.09 o 26 0 2 48805.27 47984.64 1846.72 o 28 0 2 39948.25 39603.82 1637.91 o 30 0 2 6101.47 5735.03 892.12 o 32 0 2 24105.19 27243.28 1919.17 o 34 0 2 74607.65 75972.31 4055.76 o 36 0 2 18480.00 18621.99 1866.70 o -37 1 2 872.46 7.50 592.25 o -35 1 2 6558.89 8411.38 1184.49 o -33 1 2 5951.80 7991.56 1117.02 o -31 1 2 1072.44 1049.55 509.78 o -29 1 2 8352.00 8215.45 528.19 o -27 1 2 8857.14 8360.26 573.96 o -25 1 2 629.31 866.66 185.03 o -23 1 2 4354.93 4567.08 302.29 o -21 1 2 72733.74 71552.58 2283.16 o -19 1 2 48612.73 46188.68 1158.51 o -17 1 2 533.97 306.90 124.30 o -15 1 2 3203.25 3588.22 221.70 o -13 1 2 54413.38 53822.47 1366.83 o -11 1 2 11831.04 9402.28 311.20 o -9 1 2 51187.43 50913.79 1164.94 o -7 1 2 217713.94 229624.27 4856.03 o -5 1 2 544178.25 582823.75 12150.16 o -3 1 2 7382.74 7467.69 360.68 o -1 1 2 40094.19 36175.25 1197.71 o 1 1 2 43511.57 47605.29 1233.23 o 3 1 2 15704.13 19031.95 1578.07 o 5 1 2 3021.42 4318.68 209.84 o 7 1 2 15118.02 15318.15 563.76 o 9 1 2 33788.82 31226.59 812.63 o 11 1 2 8142.15 8358.99 262.78 o 13 1 2 7112.83 7904.05 293.37 o 15 1 2 975.65 807.59 112.38 o 17 1 2 8557.08 9178.45 335.47 o 19 1 2 2290.24 2101.45 180.33 o 21 1 2 15470.41 14329.98 641.36 o 23 1 2 17030.99 17856.25 854.83 o 25 1 2 18907.21 19657.19 724.98 o 27 1 2 49202.13 47300.80 1674.26 o 29 1 2 14871.59 15771.53 800.64 o 31 1 2 12988.32 14306.48 1004.03 o 33 1 2 6927.36 8044.30 1611.81 o 35 1 2 11796.41 13006.91 1439.38 o -36 2 2 3925.24 5712.54 1124.52 o -34 2 2 24328.09 24754.35 2009.14 o -32 2 2 2275.17 3433.52 839.64 o -30 2 2 69.23 227.72 239.35 o -28 2 2 248.52 314.48 239.50 o -26 2 2 2243.42 2996.34 331.01 o -24 2 2 4727.17 4945.10 506.02 o -22 2 2 18778.69 19063.02 1093.47 o -20 2 2 512.53 1059.51 189.89 o -18 2 2 45864.63 46236.70 1170.77 o -16 2 2 252.73 84.26 89.41 o -14 2 2 4562.58 5058.14 272.14 o -12 2 2 66782.83 68255.52 1589.69 o -10 2 2 588.57 624.43 99.41 o -8 2 2 3713.91 4674.38 242.44 o -6 2 2 88696.44 86222.94 1937.22 o -4 2 2 163966.56 159550.84 3997.29 o -2 2 2 2110.64 2478.92 314.86 o 0 2 2 7570.47 6263.75 323.02 o 2 2 2 1172.12 1986.65 253.79 o 4 2 2 12612.16 14621.41 722.07 o 6 2 2 11550.08 13574.94 458.97 o 8 2 2 1569.25 1041.27 189.98 o 10 2 2 24108.32 26178.74 1326.93 o 12 2 2 505.08 729.01 105.54 o 14 2 2 27270.38 27044.69 1327.92 o 16 2 2 1075.04 1269.71 197.98 o 18 2 2 4640.75 5232.69 380.35 o 20 2 2 144.75 27.22 125.29 o 22 2 2 1324.54 1622.07 326.24 o 24 2 2 17144.68 17681.07 917.98 o 26 2 2 26809.69 28285.25 1162.71 o 28 2 2 3764.70 4603.57 434.63 o 30 2 2 11556.14 10924.25 878.86 o 32 2 2 5397.49 5994.70 677.22 o 34 2 2 17675.87 15368.39 1724.26 o -33 3 2 9946.21 10472.21 898.75 o -31 3 2 1650.90 1010.99 377.84 o -29 3 2 74.19 131.84 298.78 o -27 3 2 3397.65 3581.05 809.65 o -25 3 2 2111.49 1555.80 385.23 o -23 3 2 386.78 291.26 296.12 o -21 3 2 66407.43 63893.16 2620.12 o -19 3 2 78075.20 78155.83 2194.84 o -17 3 2 9045.83 10686.69 536.67 o 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