#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:33:51 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181253 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/31/2233144.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_2233144_Fobs loop_ _publ_author_name 'Ueda, Kazumasa' 'Suzuki, Kenta' 'Kunimoto, Kei' 'Yoza, Kenji' _publ_section_title ; 2,5-Bis(1,3-dithiol-2-ylidene)-1,3-dithiolane-4-thione ; _journal_coeditor_code FY2030 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o52 _journal_volume 68 _journal_year 2012 _space_group_IT_number 4 _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _cell_angle_alpha 90.000 _cell_angle_beta 108.177 _cell_angle_gamma 90.000 _cell_length_a 17.6690 _cell_length_b 3.9110 _cell_length_c 18.3804 _exptl_crystal_F_000 680.00 _reflns_d_resolution_high 0.7702 _cod_data_source_file fy2030Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' p21 in P2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 214.51 _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' 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 -5 0 880.55 900.51 164.79 o 2 -5 0 67.14 30.39 132.82 o 3 -5 0 113.78 77.23 100.10 o 0 -4 0 726.29 568.23 144.43 o 1 -4 0 182.09 190.92 131.88 o 2 -4 0 31.75 46.94 78.94 o 3 -4 0 803.05 770.34 107.40 o 4 -4 0 419.71 391.61 127.85 o 5 -4 0 110.06 9.00 105.12 o 6 -4 0 816.43 814.47 148.69 o 7 -4 0 538.21 439.91 127.85 o 9 -4 0 50.87 197.93 122.64 o 10 -4 0 145.48 202.67 131.64 o 11 -4 0 38.86 9.00 119.80 o 12 -4 0 226.37 205.51 134.01 o 13 -4 0 107.01 313.95 138.27 o 1 -3 0 12.41 -17.52 82.87 o 2 -3 0 214.53 266.12 97.55 o 3 -3 0 206.96 321.53 98.49 o 4 -3 0 934.23 1073.49 129.27 o 5 -3 0 87.42 121.22 87.13 o 6 -3 0 439.53 615.11 109.86 o 7 -3 0 1289.16 1142.15 133.54 o 8 -3 0 1460.56 1598.63 148.21 o 9 -3 0 1620.99 1644.13 111.53 o 10 -3 0 134.20 178.24 71.99 o 11 -3 0 104.39 91.39 105.12 o 12 -3 0 43.47 205.04 110.33 o 13 -3 0 1857.72 2067.90 195.09 o 14 -3 0 1429.07 1521.45 184.20 o 15 -3 0 670.71 726.39 154.37 o 16 -3 0 647.89 518.04 148.21 o 17 -3 0 356.93 410.08 146.32 o 1 -2 0 764.65 746.28 93.76 o 2 -2 0 2853.44 2794.77 144.43 o 3 -2 0 478.30 477.79 81.92 o 4 -2 0 2708.66 2775.25 72.79 o 5 -2 0 1343.90 1168.64 48.11 o 6 -2 0 122.62 279.86 74.34 o 7 -2 0 2851.46 2831.70 144.90 o 8 -2 0 130.65 103.08 49.54 o 9 -2 0 1474.54 1613.89 93.11 o 10 -2 0 1917.37 1913.10 102.07 o 11 -2 0 359.95 418.86 68.88 o 12 -2 0 251.72 187.99 98.49 o 13 -2 0 198.60 62.98 98.49 o 14 -2 0 149.61 107.96 104.18 o 15 -2 0 255.52 235.82 110.33 o 16 -2 0 385.95 444.64 129.75 o 17 -2 0 239.30 225.87 116.96 o 18 -2 0 470.71 378.82 132.11 o 19 -2 0 258.48 273.70 136.38 o 20 -2 0 164.30 103.70 130.69 o 1 -1 0 3109.55 3185.90 123.59 o 2 -1 0 17130.39 17680.61 389.71 o 3 -1 0 16641.52 17310.46 247.29 o 4 -1 0 2135.72 2106.73 100.39 o 5 -1 0 198.94 201.43 39.74 o 6 -1 0 3006.17 3196.53 92.97 o 7 -1 0 1516.94 1506.25 75.05 o 8 -1 0 491.50 549.33 54.22 o 9 -1 0 131.76 59.30 44.68 o 10 -1 0 662.24 708.63 65.56 o 11 -1 0 3616.26 3717.43 322.00 o 12 -1 0 427.80 474.91 76.47 o 13 -1 0 1009.93 1061.17 209.54 o 14 -1 0 435.58 406.29 101.81 o 15 -1 0 958.15 1050.29 138.27 o 16 -1 0 58.39 177.57 99.44 o 17 -1 0 273.26 216.40 106.07 o 18 -1 0 1505.77 1600.53 174.26 o 19 -1 0 235.10 250.50 115.54 o 20 -1 0 188.30 121.70 126.91 o 21 -1 0 116.66 118.38 126.91 o 2 0 0 2672.82 2621.10 50.87 o 3 0 0 22.85 23.70 24.27 o 4 0 0 2099.64 2097.76 63.97 o 5 0 0 143.96 131.04 37.05 o 6 0 0 4019.06 4092.92 99.23 o 7 0 0 1544.49 1652.36 72.21 o 8 0 0 547.74 535.49 54.17 o 9 0 0 8312.55 8093.52 166.84 o 10 0 0 349.02 338.22 53.80 o 11 0 0 1086.46 1151.94 205.98 o 12 0 0 329.60 341.39 59.18 o 13 0 0 1182.48 1046.01 84.59 o 14 0 0 586.54 642.45 152.24 o 15 0 0 382.77 435.43 100.39 o 16 0 0 31.47 71.50 91.39 o 17 0 0 532.33 644.95 121.22 o 18 0 0 134.18 210.25 104.65 o 19 0 0 115.39 30.31 107.49 o 20 0 0 1028.82 1049.34 162.42 o 1 1 0 3092.45 3273.50 127.85 o 2 1 0 17155.79 17734.66 274.76 o 3 1 0 16569.17 17669.03 341.89 o 4 1 0 2174.72 2295.82 179.23 o 5 1 0 190.16 106.84 41.60 o 6 1 0 2987.12 2937.99 104.65 o 7 1 0 1535.52 1672.37 114.59 o 8 1 0 490.48 516.59 58.92 o 9 1 0 136.18 60.49 46.78 o 10 1 0 662.85 666.41 67.67 o 11 1 0 3626.06 3718.46 131.65 o 12 1 0 423.80 372.83 65.35 o 13 1 0 993.59 856.05 86.78 o 14 1 0 448.19 532.57 81.63 o 15 1 0 965.76 916.15 163.37 o 16 1 0 59.70 -35.81 132.35 o 17 1 0 261.62 319.21 85.02 o 0 2 0 662.24 615.11 88.08 o 1 2 0 779.09 828.20 106.54 o 2 2 0 2853.96 2835.49 169.05 o 3 2 0 472.28 375.98 92.81 o 4 2 0 2693.75 2767.77 172.36 o 5 2 0 1364.43 1552.58 91.56 o 6 2 0 113.18 25.33 52.28 o 7 2 0 2869.90 3073.16 125.33 o 8 2 0 137.09 68.48 57.06 o 9 2 0 1475.43 1422.32 147.27 o 10 2 0 1902.06 1917.72 135.90 o 11 2 0 368.88 413.54 74.18 o 12 2 0 251.86 258.41 135.43 o 13 2 0 198.05 365.47 81.21 o 14 2 0 153.64 177.36 78.75 o 15 2 0 255.16 481.54 88.86 o 16 2 0 378.52 516.15 148.21 o 17 2 0 240.00 331.00 150.11 o 18 2 0 468.42 484.42 158.63 o 2 3 0 221.87 250.02 102.28 o 3 3 0 199.24 144.90 102.28 o 4 3 0 915.46 961.74 146.79 o 5 3 0 86.18 -73.40 96.60 o 6 3 0 430.56 457.43 126.91 o 7 3 0 1292.29 1284.68 161.00 o 8 3 0 1478.26 1487.83 181.83 o 9 3 0 1626.22 1821.66 190.83 o 10 3 0 144.11 233.45 132.11 o 11 3 0 106.12 141.20 79.08 o 12 3 0 45.05 110.18 85.56 o 13 3 0 1857.21 2351.54 241.50 o 14 3 0 1422.25 1283.26 206.46 o 15 3 0 676.76 633.11 173.78 o 16 3 0 642.24 552.13 181.83 o 17 3 0 357.71 266.12 166.21 o 5 4 0 108.96 95.65 123.59 o 6 4 0 832.50 923.85 167.16 o 7 4 0 528.36 318.68 142.06 o 8 4 0 232.87 220.19 137.80 o 9 4 0 51.87 -14.21 128.80 o 10 4 0 141.13 203.62 143.01 o 11 4 0 39.27 -91.86 134.48 o 12 4 0 228.41 -1.42 129.75 o 13 4 0 103.81 196.99 153.90 o -4 -5 1 245.92 227.20 165.26 o -3 -5 1 315.64 454.52 122.17 o -2 -5 1 28.67 39.82 98.48 o -1 -5 1 342.29 434.12 165.26 o 0 -5 1 177.62 155.99 105.13 o 1 -5 1 162.93 85.89 101.99 o 2 -5 1 203.54 158.90 103.42 o 3 -5 1 168.42 276.12 103.54 o -13 -4 1 1.39 -85.71 120.28 o -12 -4 1 627.21 812.10 161.00 o -11 -4 1 144.27 -36.94 112.23 o -10 -4 1 807.45 772.33 158.16 o -9 -4 1 280.20 240.08 127.38 o -7 -4 1 667.00 643.05 139.22 o -6 -4 1 754.42 839.09 149.16 o -5 -4 1 1242.91 1243.01 163.37 o -4 -4 1 185.87 134.43 85.70 o -3 -4 1 891.40 949.99 163.60 o -2 -4 1 282.31 398.91 180.65 o -1 -4 1 1320.92 1465.17 127.13 o 0 -4 1 191.31 148.50 79.85 o 1 -4 1 564.55 382.60 98.08 o 2 -4 1 6.16 -68.14 79.19 o 3 -4 1 705.07 802.16 154.37 o 4 -4 1 216.99 173.78 116.01 o 5 -4 1 895.55 917.22 152.00 o 6 -4 1 1003.31 872.71 156.74 o 7 -4 1 874.31 1031.35 157.68 o 8 -4 1 370.02 376.46 134.48 o 9 -4 1 301.13 443.70 140.64 o 10 -4 1 266.92 311.11 138.27 o 11 -4 1 6.65 90.92 124.06 o 12 -4 1 37.85 32.67 122.64 o 13 -4 1 29.76 -98.97 122.17 o -17 -3 1 815.01 924.80 168.10 o -16 -3 1 149.83 401.08 141.11 o -15 -3 1 478.24 516.62 147.27 o -14 -3 1 631.44 409.13 134.48 o -13 -3 1 154.18 140.16 113.65 o -12 -3 1 98.08 112.23 106.54 o -11 -3 1 202.18 197.93 97.55 o -10 -3 1 211.65 170.47 103.70 o -9 -3 1 294.70 327.34 69.74 o -8 -3 1 2070.31 1931.52 161.00 o -7 -3 1 473.26 650.63 111.28 o -6 -3 1 275.54 374.56 99.44 o -5 -3 1 1101.38 1091.48 130.22 o -4 -3 1 933.56 1154.46 129.27 o -3 -3 1 618.02 635.95 107.96 o -2 -3 1 306.26 247.34 66.69 o -1 -3 1 70.79 8.14 61.84 o 0 -3 1 1867.58 1762.00 164.79 o 1 -3 1 4499.74 4579.02 216.40 o 2 -3 1 803.76 698.93 119.80 o 3 -3 1 1213.61 1432.90 146.79 o 4 -3 1 1168.53 1184.29 136.85 o 5 -3 1 600.18 574.39 111.28 o 6 -3 1 1947.06 2273.41 163.84 o 7 -3 1 2595.62 2761.15 176.63 o 8 -3 1 1508.79 1657.82 157.21 o 9 -3 1 1653.39 1593.78 115.35 o 10 -3 1 609.86 699.41 94.09 o 11 -3 1 82.93 162.89 102.76 o 12 -3 1 119.08 368.88 123.12 o 13 -3 1 527.25 628.37 141.11 o 14 -3 1 90.46 -83.34 110.33 o 15 -3 1 226.08 300.22 132.59 o 16 -3 1 492.16 589.07 154.37 o 17 -3 1 347.71 663.41 160.53 o -20 -2 1 213.35 241.03 135.90 o -19 -2 1 6.45 8.05 114.12 o -18 -2 1 489.04 593.33 147.74 o -17 -2 1 342.04 216.40 118.86 o -16 -2 1 2282.95 2421.15 203.62 o -15 -2 1 553.36 466.90 122.17 o -14 -2 1 434.64 355.62 116.01 o -13 -2 1 535.67 368.88 113.65 o -12 -2 1 359.14 351.83 107.02 o -11 -2 1 852.37 890.27 109.39 o -10 -2 1 1667.23 1655.56 155.79 o -9 -2 1 89.33 99.38 52.27 o -8 -2 1 772.08 810.52 68.44 o -7 -2 1 148.56 80.71 95.42 o -6 -2 1 697.84 718.34 85.24 o -5 -2 1 93.25 171.42 64.40 o -4 -2 1 12.58 29.13 38.12 o -3 -2 1 460.45 505.25 81.92 o -2 -2 1 1493.49 1580.16 114.59 o 0 -2 1 2173.77 2270.57 133.06 o 1 -2 1 5404.47 5417.64 196.99 o 2 -2 1 381.21 464.53 88.08 o 3 -2 1 4346.13 4511.57 125.01 o 4 -2 1 444.73 462.19 40.43 o 5 -2 1 579.03 612.01 119.57 o 6 -2 1 414.16 436.12 80.50 o 7 -2 1 94.26 139.22 68.19 o 8 -2 1 1575.12 1543.49 90.95 o 9 -2 1 977.00 1062.13 131.64 o 10 -2 1 1227.75 1181.62 117.44 o 11 -2 1 413.15 405.43 73.63 o 12 -2 1 2279.46 2218.16 226.11 o 13 -2 1 627.43 690.88 125.49 o 14 -2 1 155.20 -3.31 93.76 o 15 -2 1 11.31 96.13 105.12 o 16 -2 1 378.10 618.43 134.96 o 17 -2 1 422.71 380.24 125.96 o 18 -2 1 1052.14 1291.79 175.21 o 19 -2 1 45.67 -104.65 104.65 o -21 -1 1 199.50 149.16 127.38 o -20 -1 1 294.63 438.49 138.27 o -19 -1 1 101.01 85.24 111.28 o -18 -1 1 20.07 -95.18 95.65 o -17 -1 1 580.21 580.07 129.75 o -16 -1 1 187.98 325.31 108.44 o -15 -1 1 994.66 1231.17 142.06 o -14 -1 1 97.73 214.03 92.81 o -13 -1 1 1481.09 1549.80 155.08 o -12 -1 1 319.50 325.31 87.37 o -11 -1 1 597.21 671.68 66.14 o -10 -1 1 3484.09 3378.77 110.83 o -9 -1 1 2395.88 2397.43 98.26 o -8 -1 1 515.59 626.80 65.11 o -7 -1 1 776.08 886.53 57.70 o -6 -1 1 7169.36 7445.03 144.94 o -5 -1 1 1175.68 1220.64 89.97 o -4 -1 1 1621.69 1691.44 85.71 o -3 -1 1 57.79 7.58 48.77 o -2 -1 1 1747.04 1762.95 91.39 o 0 -1 1 166.45 162.42 58.24 o 1 -1 1 10494.35 10321.97 258.07 o 2 -1 1 7288.95 7806.32 130.95 o 3 -1 1 13066.52 12931.84 232.50 o 4 -1 1 347.38 303.53 59.19 o 5 -1 1 29.98 119.50 39.40 o 6 -1 1 751.55 841.56 96.60 o 7 -1 1 3122.64 3107.36 133.54 o 8 -1 1 5269.46 5258.21 130.41 o 9 -1 1 884.92 775.20 66.75 o 10 -1 1 2786.43 2678.75 104.97 o 11 -1 1 326.36 311.83 59.94 o 12 -1 1 1759.19 1791.25 126.91 o 13 -1 1 865.34 819.42 83.42 o 14 -1 1 274.94 300.06 71.65 o 15 -1 1 67.99 105.12 96.13 o 16 -1 1 581.75 752.44 124.06 o 17 -1 1 140.74 317.74 111.75 o 18 -1 1 318.92 387.35 126.43 o 19 -1 1 362.10 304.95 118.86 o 20 -1 1 41.03 -5.21 118.86 o -21 0 1 641.58 446.06 141.59 o -20 0 1 1304.87 1121.79 161.00 o -19 0 1 218.77 385.45 126.43 o -18 0 1 129.86 -28.89 102.28 o -17 0 1 1532.82 1544.18 155.32 o -16 0 1 375.51 318.68 102.76 o -15 0 1 118.54 26.32 60.40 o -14 0 1 112.06 65.01 58.08 o -13 0 1 391.91 431.55 65.46 o -12 0 1 3726.82 3511.89 175.92 o -11 0 1 1864.05 1715.74 88.95 o -10 0 1 34.32 26.73 58.95 o -9 0 1 1385.89 1333.02 72.44 o -8 0 1 25608.00 25675.69 424.52 o -7 0 1 2082.91 2265.77 79.52 o -6 0 1 5404.34 5325.15 112.98 o -5 0 1 1608.49 1492.13 75.53 o -4 0 1 191.55 222.05 30.58 o -3 0 1 9018.19 8490.58 130.71 o -2 0 1 266.33 293.59 29.83 o 1 0 1 0.99 -11.84 18.47 o 2 0 1 34.25 26.11 20.90 o 3 0 1 1851.60 1781.17 54.95 o 4 0 1 41.44 73.88 60.37 o 5 0 1 1004.85 1001.44 74.34 o 6 0 1 723.36 860.82 56.63 o 7 0 1 1843.68 2110.18 108.20 o 8 0 1 2783.56 2856.11 228.24 o 9 0 1 262.74 257.53 48.47 o 10 0 1 654.27 672.67 64.07 o 11 0 1 35.06 31.58 46.70 o 12 0 1 352.71 312.83 63.93 o 13 0 1 754.51 694.25 78.09 o 14 0 1 2930.57 3321.11 132.95 o 15 0 1 237.59 216.35 106.54 o 16 0 1 1058.78 1100.41 135.90 o 17 0 1 74.23 -33.15 87.60 o 18 0 1 55.03 163.84 106.54 o -19 1 1 99.57 84.76 118.38 o -18 1 1 18.98 -102.76 102.76 o -17 1 1 570.17 567.76 130.69 o -16 1 1 185.16 106.74 126.91 o -15 1 1 1008.46 900.43 94.55 o -14 1 1 104.58 197.29 68.09 o -13 1 1 1477.03 1486.13 102.05 o -12 1 1 318.48 350.91 67.87 o -11 1 1 605.83 695.30 72.13 o -10 1 1 3493.42 3396.21 120.28 o -9 1 1 2406.06 2331.80 101.13 o -8 1 1 513.02 584.08 61.48 o -7 1 1 800.53 721.86 76.95 o -6 1 1 7175.99 7079.00 153.50 o -5 1 1 1205.78 1170.68 67.95 o -4 1 1 1648.88 1747.31 76.83 o -3 1 1 56.92 27.60 41.93 o -2 1 1 1778.39 1976.76 75.65 o -1 1 1 3851.12 3705.89 96.10 o 0 1 1 160.66 278.43 64.40 o 1 1 1 10489.61 10894.94 264.70 o 2 1 1 7381.53 7753.59 146.53 o 3 1 1 12988.17 12919.43 236.76 o 4 1 1 346.50 335.92 48.13 o 5 1 1 28.64 47.48 85.00 o 6 1 1 731.85 799.35 65.35 o 7 1 1 3068.76 3158.09 107.49 o 8 1 1 5284.15 5221.94 135.52 o 9 1 1 873.89 1076.78 74.27 o 10 1 1 2794.07 2727.88 112.68 o 11 1 1 317.73 325.24 68.19 o 12 1 1 1766.46 1807.55 160.53 o 13 1 1 865.83 1137.01 92.84 o 14 1 1 268.20 281.06 87.13 o 15 1 1 70.44 57.93 68.83 o 16 1 1 581.13 458.48 106.31 o 17 1 1 135.04 114.12 124.06 o -18 2 1 485.81 483.47 156.74 o -17 2 1 348.79 413.39 147.74 o -16 2 1 2279.55 2270.60 147.25 o -15 2 1 562.12 506.23 92.54 o -14 2 1 430.86 501.11 97.31 o -13 2 1 544.33 542.22 84.76 o -12 2 1 365.13 389.97 81.92 o -11 2 1 869.89 921.19 184.20 o -10 2 1 1670.57 1814.99 110.68 o -9 2 1 86.53 70.53 55.91 o -8 2 1 770.40 751.27 78.41 o -7 2 1 148.71 154.32 56.72 o -6 2 1 700.33 603.18 70.45 o -5 2 1 97.26 96.47 54.06 o -4 2 1 12.68 62.51 71.98 o -3 2 1 466.74 450.80 97.55 o -2 2 1 1498.34 1420.59 124.06 o -1 2 1 2208.74 1967.15 200.78 o 0 2 1 2227.96 1983.61 146.79 o 1 2 1 5333.59 5605.16 217.82 o 2 2 1 388.22 395.87 86.66 o 3 2 1 4333.17 4773.64 211.67 o 4 2 1 431.39 412.92 92.34 o 5 2 1 575.72 644.47 107.02 o 6 2 1 401.61 424.03 63.88 o 7 2 1 87.87 95.18 56.20 o 8 2 1 1560.43 1656.33 141.82 o 9 2 1 973.24 827.01 81.96 o 10 2 1 1236.10 1307.02 98.39 o 11 2 1 416.92 487.02 76.63 o 12 2 1 2277.27 2191.69 145.61 o 13 2 1 617.51 671.24 87.15 o 14 2 1 157.07 417.18 135.90 o 15 2 1 13.04 -108.91 119.80 o 16 2 1 369.23 449.38 157.68 o 17 2 1 426.47 733.50 169.05 o 18 2 1 1040.24 818.26 193.20 o 19 2 1 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