#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2208812.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_2208812_Fobs loop_ _publ_author_name 'Nielsen, Kent A.' 'Bond, Andrew D.' 'Jeppesen, Jan O.' _publ_section_title ; 2-[4,5-Bis(n-pentylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiolo[4,5-c]pyrrole ; _journal_coeditor_code BV2011 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1702 _journal_page_last o1703 _journal_volume 62 _journal_year 2006 _space_group_IT_number 9 _symmetry_space_group_name_Hall 'C -2yc' _symmetry_space_group_name_H-M 'C 1 c 1' _cell_angle_alpha 90.000 _cell_angle_beta 96.254 _cell_angle_gamma 90.000 _cell_length_a 14.3456 _cell_length_b 7.8603 _cell_length_c 18.9621 _exptl_crystal_F_000 944.00 _reflns_d_resolution_high 0.7576 _[local]_cod_data_source_file bv2011Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' jb0303 in Cc' _shelx_refln_list_code 4 _shelx_f_calc_maximum 238.52 _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' 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 -4 2 -23 11.85 5.13 24.25 o -2 2 -23 222.36 316.57 44.39 o 0 2 -23 1252.92 1367.96 77.43 o -1 3 -23 803.96 952.86 68.77 o 1 3 -23 40.23 57.67 27.84 o 3 3 -23 635.35 746.30 67.68 o 5 3 -23 309.21 343.90 50.04 o 2 4 -23 8.61 57.22 30.73 o -5 1 -22 507.22 522.81 53.31 o -3 1 -22 115.78 83.71 24.89 o -6 2 -22 89.19 79.48 28.67 o -4 2 -22 290.28 311.63 45.55 o -2 2 -22 1454.89 1491.38 82.75 o 0 2 -22 2325.48 2426.67 109.24 o 2 2 -22 1445.02 1409.92 78.90 o 4 2 -22 723.97 715.06 56.00 o -5 3 -22 110.81 131.57 37.78 o -3 3 -22 216.40 361.99 50.61 o -1 3 -22 1193.79 1317.22 80.51 o 1 3 -22 247.56 330.75 47.53 o 3 3 -22 892.75 1031.25 68.38 o 5 3 -22 288.41 353.65 47.53 o 7 3 -22 91.81 163.83 35.35 o -2 4 -22 405.53 528.07 62.74 o 0 4 -22 248.33 318.05 49.27 o 2 4 -22 562.81 609.67 64.28 o 4 4 -22 35.20 32.52 26.04 o 6 4 -22 126.68 161.85 37.59 o -7 1 -21 207.02 230.68 37.01 o -5 1 -21 1307.72 1344.74 74.93 o -3 1 -21 764.32 897.43 59.02 o -1 1 -21 940.06 925.21 58.82 o 1 1 -21 289.54 195.40 31.11 o -6 2 -21 941.46 993.98 66.71 o -4 2 -21 1411.46 1482.72 80.89 o -2 2 -21 624.83 629.17 57.73 o 0 2 -21 1282.23 1292.65 74.03 o 2 2 -21 1275.51 1351.28 73.58 o 4 2 -21 239.61 230.93 36.76 o 6 2 -21 97.20 118.74 28.23 o 8 2 -21 726.90 729.43 55.68 o -5 3 -21 276.83 301.37 44.07 o -3 3 -21 1325.52 1406.39 83.65 o -1 3 -21 652.65 762.79 59.47 o 1 3 -21 883.32 923.48 65.30 o 3 3 -21 2706.53 2652.08 117.97 o 5 3 -21 269.38 261.73 42.27 o 7 3 -21 15.80 18.22 20.08 o 9 3 -21 1128.86 1055.82 74.60 o -4 4 -21 427.28 560.08 60.94 o -2 4 -21 365.13 402.98 53.63 o 0 4 -21 465.00 547.18 59.34 o 2 4 -21 127.54 153.96 35.67 o 4 4 -21 2729.97 2618.34 124.38 o 6 4 -21 198.02 128.49 37.27 o 8 4 -21 378.74 475.34 59.08 o -1 5 -21 130.30 142.79 35.86 o 1 5 -21 285.62 306.50 50.23 o 3 5 -21 113.43 101.55 34.83 o 5 5 -21 437.18 434.28 58.31 o -8 0 -20 359.16 421.20 45.55 o -6 0 -20 2402.26 2289.84 97.63 o -4 0 -20 2002.00 1557.91 77.94 o -9 1 -20 240.68 261.34 39.32 o -7 1 -20 1957.81 1868.90 91.09 o -5 1 -20 660.24 697.23 50.87 o -3 1 -20 628.84 692.61 49.14 o -1 1 -20 154.82 171.47 30.53 o 1 1 -20 2706.11 2858.77 109.76 o 3 1 -20 343.83 363.14 39.19 o -8 2 -20 1110.00 1230.69 73.45 o -6 2 -20 1393.45 1498.57 80.57 o -4 2 -20 1022.15 1171.60 69.15 o -2 2 -20 197.01 244.98 38.30 o 0 2 -20 764.48 865.49 56.71 o 2 2 -20 578.86 636.99 48.95 o 4 2 -20 1479.95 1516.40 77.43 o 6 2 -20 2.69 25.98 17.90 o 8 2 -20 993.36 1053.76 66.71 o 10 2 -20 1548.11 1525.57 85.64 o -7 3 -20 205.47 191.10 36.82 o -5 3 -20 1076.24 968.32 67.74 o -3 3 -20 419.97 485.73 52.92 o -1 3 -20 208.19 197.77 37.08 o 1 3 -20 322.01 465.20 50.29 o 3 3 -20 2206.17 2128.12 101.68 o 5 3 -20 122.31 124.96 30.73 o 7 3 -20 9.98 33.93 23.41 o 9 3 -20 1509.47 1508.70 85.96 o 11 3 -20 269.19 275.20 43.30 o -6 4 -20 535.33 530.44 58.18 o -4 4 -20 665.76 647.83 62.99 o -2 4 -20 247.99 213.61 42.21 o 0 4 -20 418.61 495.67 55.94 o 2 4 -20 3023.02 2847.74 126.82 o 4 4 -20 2233.62 2132.93 107.00 o 6 4 -20 0.14 1.86 21.94 o 8 4 -20 15.97 19.44 23.54 o 10 4 -20 944.89 930.21 71.20 o -3 5 -20 1256.43 1303.36 86.09 o -1 5 -20 278.48 258.84 43.30 o 1 5 -20 712.30 819.24 72.94 o 3 5 -20 1340.63 1350.83 84.61 o 5 5 -20 451.27 449.87 56.84 o 7 5 -20 442.69 547.06 64.08 o 0 6 -20 487.69 595.17 69.09 o 2 6 -20 199.99 230.16 45.74 o 4 6 -20 616.50 759.13 76.21 o -9 1 -19 245.25 227.76 25.18 o -7 1 -19 556.25 659.83 49.07 o -5 1 -19 96.00 120.60 25.27 o -3 1 -19 960.29 1073.01 61.13 o -1 1 -19 492.18 544.81 45.74 o 1 1 -19 974.60 1045.94 58.57 o 3 1 -19 134.38 136.44 25.21 o 5 1 -19 1191.11 1170.06 63.06 o 7 1 -19 525.91 550.39 47.08 o -10 2 -19 401.15 432.42 52.99 o -8 2 -19 84.69 101.93 27.65 o -6 2 -19 1541.61 1484.78 79.16 o -4 2 -19 1754.16 1713.34 87.24 o -2 2 -19 56.37 59.27 20.34 o 0 2 -19 47.63 36.89 19.37 o 2 2 -19 15.50 38.68 19.31 o 4 2 -19 616.56 647.71 49.01 o 6 2 -19 3846.43 3416.86 133.81 o 8 2 -19 16.12 33.74 20.08 o 10 2 -19 805.23 783.96 59.91 o -9 3 -19 431.41 466.29 52.54 o -7 3 -19 339.17 455.13 51.58 o -5 3 -19 154.03 190.26 33.36 o -3 3 -19 2180.73 2073.21 100.46 o -1 3 -19 879.06 862.28 60.24 o 1 3 -19 227.29 275.71 39.19 o 3 3 -19 2400.04 2242.88 104.63 o 5 3 -19 101.20 124.19 32.20 o 7 3 -19 1031.35 1056.07 67.42 o 9 3 -19 675.76 699.28 62.22 o 11 3 -19 142.62 98.02 30.41 o -8 4 -19 38.37 59.59 27.58 o -6 4 -19 67.59 71.33 27.33 o -4 4 -19 190.87 208.10 39.26 o -2 4 -19 2172.27 2206.89 106.81 o 0 4 -19 415.04 426.71 51.32 o 2 4 -19 1469.75 1478.17 84.48 o 4 4 -19 264.84 296.30 46.25 o 6 4 -19 463.75 475.21 54.85 o 8 4 -19 374.82 332.10 48.56 o 10 4 -19 1153.21 1035.74 74.22 o -5 5 -19 770.36 931.82 69.92 o -3 5 -19 397.42 481.75 59.08 o -1 5 -19 12.19 32.84 26.56 o 1 5 -19 3.15 -9.88 21.43 o 3 5 -19 358.89 409.07 53.69 o 5 5 -19 615.70 586.64 62.80 o 7 5 -19 786.96 698.19 69.22 o 9 5 -19 335.83 340.05 51.70 o -2 6 -19 264.84 325.55 50.29 o 0 6 -19 380.35 351.34 53.82 o 2 6 -19 466.52 579.26 66.14 o 4 6 -19 815.73 976.98 73.83 o 6 6 -19 636.25 611.65 67.29 o -10 0 -18 675.20 607.36 54.59 o -8 0 -18 4.43 33.61 19.12 o -6 0 -18 3358.97 3488.96 126.63 o -4 0 -18 749.31 740.27 46.06 o -2 0 -18 2598.64 2527.70 97.57 o 0 0 -18 3287.81 3281.12 115.85 o 2 0 -18 713.62 623.26 40.99 o -11 1 -18 201.51 256.43 27.33 o -9 1 -18 5.12 -3.96 12.55 o -7 1 -18 91.23 105.75 17.42 o -5 1 -18 807.69 769.68 60.11 o -3 1 -18 2001.68 1928.43 84.68 o -1 1 -18 527.81 577.59 41.57 o 1 1 -18 337.90 372.06 37.08 o 3 1 -18 2212.09 2161.22 88.33 o 5 1 -18 1230.74 1236.84 63.64 o 7 1 -18 918.06 953.24 57.16 o 9 1 -18 558.37 523.71 47.15 o -10 2 -18 66.46 99.62 28.23 o -8 2 -18 24.71 33.23 20.85 o -6 2 -18 25.73 12.83 16.04 o -4 2 -18 621.61 643.66 48.50 o -2 2 -18 164.15 231.45 34.19 o 0 2 -18 39.94 50.81 17.70 o 2 2 -18 1553.15 1673.76 78.84 o 4 2 -18 3899.65 3933.32 142.41 o 6 2 -18 1444.39 1568.23 77.30 o 8 2 -18 1657.96 1543.66 80.51 o 10 2 -18 974.73 942.27 63.44 o -9 3 -18 62.18 85.83 28.23 o -7 3 -18 0.68 19.12 19.76 o -5 3 -18 1277.35 1371.94 76.66 o -3 3 -18 900.19 890.89 60.68 o -1 3 -18 408.98 394.19 45.35 o 1 3 -18 249.11 289.82 38.68 o 3 3 -18 978.92 1037.47 62.80 o 5 3 -18 606.77 509.59 50.16 o 7 3 -18 1327.59 1437.95 79.09 o 9 3 -18 132.14 167.04 34.06 o 11 3 -18 223.69 233.11 40.03 o -8 4 -18 501.69 592.92 61.52 o -6 4 -18 748.63 754.06 60.11 o -4 4 -18 3948.90 3941.53 154.73 o -2 4 -18 452.02 486.44 54.33 o 0 4 -18 165.34 274.23 41.25 o 2 4 -18 184.05 237.61 37.91 o 4 4 -18 688.33 729.94 62.67 o 6 4 -18 652.67 645.84 61.58 o 8 4 -18 35.90 37.98 21.81 o 10 4 -18 330.37 296.69 45.99 o 12 4 -18 1317.04 1184.43 81.47 o -7 5 -18 329.80 436.59 57.35 o -5 5 -18 380.67 401.18 54.65 o -3 5 -18 1352.41 1507.29 89.42 o -1 5 -18 505.05 522.68 58.37 o 1 5 -18 145.68 152.87 33.81 o 3 5 -18 343.44 440.83 52.73 o 5 5 -18 258.50 294.89 45.48 o 7 5 -18 569.20 696.01 67.36 o 9 5 -18 43.78 60.56 27.33 o -4 6 -18 167.50 265.45 44.52 o -2 6 -18 820.72 824.56 75.95 o 0 6 -18 1195.29 1287.01 83.52 o 2 6 -18 134.65 187.70 39.00 o 4 6 -18 1363.69 1331.46 85.45 o 6 6 -18 704.78 764.39 73.58 o 8 6 -18 265.88 335.17 51.77 o -1 7 -18 143.08 158.70 39.58 o 1 7 -18 181.76 246.97 48.18 o 3 7 -18 377.01 416.45 60.30 o -11 1 -17 169.31 225.52 24.92 o -9 1 -17 904.92 898.08 40.97 o -7 1 -17 202.15 240.43 22.83 o -5 1 -17 323.20 320.36 30.89 o -3 1 -17 114.09 127.12 15.59 o -1 1 -17 1592.28 1584.00 64.98 o 1 1 -17 1075.10 1157.30 57.80 o 3 1 -17 1204.70 1211.50 60.75 o 5 1 -17 216.95 185.58 28.74 o 7 1 -17 556.75 516.39 41.12 o 9 1 -17 1513.09 1477.85 75.31 o -10 2 -17 1055.06 1041.42 45.87 o -8 2 -17 1102.23 1095.97 66.78 o -6 2 -17 189.56 248.96 35.73 o -4 2 -17 801.15 782.93 52.41 o -2 2 -17 198.32 267.37 35.41 o 0 2 -17 2095.73 2080.78 90.19 o 2 2 -17 0.15 37.08 15.52 o 4 2 -17 2903.31 2878.85 113.03 o 6 2 -17 2631.92 2324.80 101.10 o 8 2 -17 257.67 266.28 37.85 o 10 2 -17 131.22 136.44 29.51 o -11 3 -17 120.34 133.36 34.32 o -9 3 -17 101.87 107.83 28.29 o -7 3 -17 838.24 966.91 61.58 o -5 3 -17 509.06 521.40 50.48 o -3 3 -17 1822.94 1814.50 87.37 o -1 3 -17 60.89 91.67 24.12 o 1 3 -17 261.06 271.99 37.46 o 3 3 -17 164.31 172.88 29.89 o 5 3 -17 536.02 576.12 51.19 o 7 3 -17 2196.46 2086.17 98.60 o 9 3 -17 1410.79 1301.50 76.53 o 11 3 -17 185.35 222.47 39.96 o -10 4 -17 44.11 80.19 32.27 o -8 4 -17 182.50 176.60 33.42 o -6 4 -17 815.22 832.90 60.11 o -4 4 -17 1427.91 1514.03 82.69 o -2 4 -17 177.43 252.55 39.07 o 0 4 -17 919.74 1073.71 65.69 o 2 4 -17 339.99 373.47 46.51 o 4 4 -17 32.54 19.37 19.31 o 6 4 -17 157.52 156.39 32.84 o 8 4 -17 1596.56 1510.11 86.22 o 10 4 -17 74.77 101.10 29.89 o 12 4 -17 926.88 846.05 73.96 o -7 5 -17 239.55 286.10 45.42 o -5 5 -17 23.16 41.70 25.02 o -3 5 -17 175.15 260.19 42.59 o -1 5 -17 447.31 461.10 54.08 o 1 5 -17 1446.88 1511.40 85.77 o 3 5 -17 40.35 58.76 24.12 o 5 5 -17 2971.64 2619.37 121.69 o 7 5 -17 878.19 865.87 67.42 o 9 5 -17 47.41 57.48 25.66 o 11 5 -17 157.84 188.15 39.45 o -6 6 -17 32.74 54.46 31.43 o -4 6 -17 178.58 171.66 38.42 o -2 6 -17 286.84 296.62 47.47 o 0 6 -17 755.84 769.20 70.37 o 2 6 -17 801.61 755.35 69.99 o 4 6 -17 1445.41 1367.51 85.51 o 6 6 -17 650.61 599.91 65.11 o 8 6 -17 143.90 221.70 43.17 o -3 7 -17 52.07 79.67 35.60 o -1 7 -17 270.73 359.74 52.73 o 1 7 -17 33.98 47.02 27.65 o 3 7 -17 657.56 675.74 71.97 o 5 7 -17 182.83 223.69 42.27 o -12 0 -16 271.78 319.59 42.21 o -10 0 -16 3784.54 3651.83 138.95 o -8 0 -16 2105.85 1899.11 84.93 o -6 0 -16 1289.55 1281.11 62.54 o -4 0 -16 1881.40 1871.91 78.52 o -2 0 -16 2437.73 2666.90 96.09 o 0 0 -16 2123.85 2052.04 81.72 o 2 0 -16 2223.24 2325.70 85.32 o 4 0 -16 7228.28 6800.81 205.72 o 6 0 -16 581.39 603.70 41.18 o 8 0 -16 2633.99 2620.07 101.61 o -11 1 -16 795.00 809.86 75.34 o -9 1 -16 1672.76 1658.64 81.53 o -7 1 -16 836.03 872.19 36.90 o -5 1 -16 378.04 363.28 24.29 o -3 1 -16 4521.73 4665.22 106.79 o -1 1 -16 129.47 147.51 22.84 o 1 1 -16 628.64 644.78 28.02 o 3 1 -16 244.04 215.60 30.98 o 5 1 -16 1177.73 1173.72 58.63 o 7 1 -16 184.25 224.20 30.73 o 9 1 -16 3706.09 3570.88 133.49 o -12 2 -16 357.54 393.15 42.24 o -10 2 -16 1092.37 1100.54 52.25 o -8 2 -16 343.09 384.27 37.05 o -6 2 -16 145.44 124.35 16.26 o -4 2 -16 3844.61 3664.15 134.90 o -2 2 -16 2007.73 2065.57 88.40 o 0 2 -16 3605.46 3442.65 127.85 o 2 2 -16 531.37 471.94 38.36 o 4 2 -16 34.58 12.51 15.01 o 6 2 -16 267.90 275.32 34.45 o 8 2 -16 515.43 681.77 49.33 o 10 2 -16 122.52 139.27 29.51 o -11 3 -16 1117.54 1199.06 75.89 o -9 3 -16 62.09 66.71 23.99 o -7 3 -16 733.22 798.97 55.49 o -5 3 -16 48.40 39.07 19.37 o -3 3 -16 170.25 209.64 34.19 o -1 3 -16 2583.64 2643.68 109.12 o 1 3 -16 1249.08 1272.70 68.00 o 3 3 -16 135.78 181.67 29.51 o 5 3 -16 661.37 669.96 48.95 o 7 3 -16 2364.17 2160.58 99.88 o 9 3 -16 0.38 1.54 17.38 o 11 3 -16 19.79 22.26 20.40 o -10 4 -16 1011.05 935.67 67.36 o -8 4 -16 253.38 275.65 40.61 o -6 4 -16 66.59 79.22 23.80 o -4 4 -16 428.33 522.36 51.19 o -2 4 -16 341.16 382.52 45.22 o 0 4 -16 1807.27 1844.33 89.29 o 2 4 -16 729.69 805.19 55.10 o 4 4 -16 482.58 460.78 49.27 o 6 4 -16 5579.65 5024.22 182.69 o 8 4 -16 2757.23 2450.40 113.93 o 10 4 -16 102.15 137.34 32.20 o 12 4 -16 438.48 555.20 60.94 o -9 5 -16 200.87 284.43 44.01 o -7 5 -16 391.65 428.38 53.11 o -5 5 -16 277.44 326.32 45.55 o -3 5 -16 214.07 287.96 41.57 o -1 5 -16 1062.64 1074.10 69.60 o 1 5 -16 238.18 285.20 40.80 o 3 5 -16 489.15 563.67 54.85 o 5 5 -16 1664.72 1550.91 86.34 o 7 5 -16 1974.03 1865.56 98.92 o 9 5 -16 114.85 130.41 34.38 o 11 5 -16 73.17 89.10 30.79 o -8 6 -16 37.26 41.05 30.34 o -6 6 -16 815.41 1017.58 73.39 o -4 6 -16 3.81 -4.04 22.77 o -2 6 -16 1227.68 1248.39 80.19 o 0 6 -16 809.97 869.15 64.40 o 2 6 -16 380.23 456.61 55.36 o 4 6 -16 538.09 624.10 62.87 o 6 6 -16 1805.72 1631.80 94.17 o 8 6 -16 375.78 396.69 55.42 o 10 6 -16 442.61 406.89 58.12 o -5 7 -16 143.79 240.88 48.18 o -3 7 -16 165.50 159.79 38.42 o -1 7 -16 1012.72 1171.86 79.99 o 1 7 -16 529.78 681.51 68.83 o 3 7 -16 91.62 60.81 29.89 o 5 7 -16 1141.13 1022.46 75.44 o 7 7 -16 8.67 42.47 29.00 o -13 1 -15 105.16 136.60 22.76 o -11 1 -15 185.45 273.38 26.56 o -9 1 -15 37.42 64.69 24.41 o -7 1 -15 1921.96 1771.06 55.05 o -5 1 -15 158.11 180.13 18.02 o -3 1 -15 1776.79 1798.28 52.05 o -1 1 -15 156.82 153.25 16.90 o 1 1 -15 3868.93 3810.00 87.44 o 3 1 -15 1731.32 1768.90 64.08 o 5 1 -15 123.28 131.11 15.06 o 7 1 -15 781.86 713.84 46.83 o 9 1 -15 2036.44 2001.49 88.01 o -12 2 -15 461.50 522.04 37.14 o -10 2 -15 1128.19 1133.72 80.12 o -8 2 -15 257.39 266.40 23.58 o -6 2 -15 445.27 416.01 25.81 o -4 2 -15 492.75 551.00 27.70 o -2 2 -15 995.27 972.71 93.88 o 0 2 -15 5155.81 5193.13 170.44 o 2 2 -15 3251.08 3016.38 110.91 o 4 2 -15 138.05 131.05 24.70 o 6 2 -15 862.57 935.41 55.23 o 8 2 -15 201.45 231.96 34.38 o 10 2 -15 2206.21 1998.54 94.88 o -11 3 -15 855.70 785.98 40.19 o -9 3 -15 1513.70 1559.00 81.40 o -7 3 -15 585.08 621.73 48.56 o -5 3 -15 410.47 397.14 42.34 o -3 3 -15 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