#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/21/2202104.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_2202104_Fobs loop_ _publ_author_name 'Tomura, Masaaki' 'Yamashita, Yoshiro' _publ_section_title ; An unsymmetrical tetrathiafulvalene with a fused 1,2,5-thiadiazole ring and an ethylenedioxy group ; _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o145 _journal_page_last o147 _journal_volume 59 _journal_year 2003 _space_group_IT_number 33 _symmetry_space_group_name_Hall 'P 2c -2n' _symmetry_space_group_name_H-M 'P n a 21' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 21.7363 _cell_length_b 12.9552 _cell_length_c 3.9938 _exptl_crystal_F_000 648.00 _reflns_d_resolution_high 0.8013 _[local]_cod_data_source_file ob6206Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ; 5-(4,5-ethylenedioxy-1,3-dithiol-2-ylidene)-1,3,2,4,6-diazatrithiapentalene ; _shelx_refln_list_code 4 _shelx_f_calc_maximum 161.10 _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+1/2' 'x+1/2, -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 0 0 -4 21.54 20.02 131.31 o 2 0 -4 471.58 529.30 70.54 o 4 0 -4 88.93 19.49 159.52 o 6 0 -4 296.62 288.10 72.68 o 8 0 -4 789.27 826.86 81.56 o 10 0 -4 42.00 15.61 127.72 o 12 0 -4 128.91 32.90 58.48 o 14 0 -4 9.73 30.44 97.84 o 16 0 -4 156.84 132.94 56.80 o 1 1 -4 169.62 39.81 190.91 o 2 1 -4 132.25 178.25 64.75 o 3 1 -4 97.40 98.18 158.31 o 4 1 -4 85.79 77.54 61.80 o 5 1 -4 80.19 -19.04 71.14 o 6 1 -4 66.84 7.44 68.35 o 7 1 -4 141.57 172.95 64.27 o 8 1 -4 338.44 443.08 67.57 o 9 1 -4 122.43 154.68 62.37 o 10 1 -4 115.68 108.17 66.70 o 11 1 -4 72.11 -71.49 127.09 o 12 1 -4 44.71 -136.32 136.32 o 13 1 -4 40.70 -57.78 113.82 o 14 1 -4 39.83 -29.94 102.26 o 15 1 -4 44.50 -41.31 101.53 o 16 1 -4 43.63 -54.25 54.25 o 0 2 -4 120.66 19.65 153.51 o 1 2 -4 48.89 27.47 63.88 o 2 2 -4 8.85 39.03 160.92 o 3 2 -4 310.26 216.51 75.39 o 4 2 -4 78.73 76.25 145.18 o 5 2 -4 56.54 56.09 133.52 o 6 2 -4 31.20 29.15 61.41 o 7 2 -4 69.85 -17.62 171.77 o 8 2 -4 172.88 226.33 68.84 o 9 2 -4 38.27 48.05 120.91 o 10 2 -4 1.56 -134.10 134.10 o 11 2 -4 1.31 69.12 121.31 o 12 2 -4 195.05 150.15 60.83 o 13 2 -4 4.71 -88.52 96.46 o 14 2 -4 41.35 37.93 47.06 o 15 2 -4 110.45 152.51 54.42 o 1 3 -4 267.61 301.77 72.01 o 2 3 -4 117.79 216.37 59.93 o 3 3 -4 44.91 26.29 61.13 o 4 3 -4 265.15 343.75 65.03 o 5 3 -4 88.74 54.25 136.53 o 6 3 -4 53.89 10.54 60.57 o 7 3 -4 78.79 71.13 59.54 o 8 3 -4 8.20 -133.33 133.33 o 9 3 -4 127.98 110.65 64.64 o 10 3 -4 46.48 -127.92 141.42 o 11 3 -4 39.19 13.03 115.76 o 12 3 -4 0.95 -32.17 56.04 o 13 3 -4 317.94 332.90 62.36 o 14 3 -4 133.45 140.56 52.14 o 15 3 -4 53.87 34.46 85.81 o 0 4 -4 542.78 652.18 73.46 o 1 4 -4 43.84 -91.38 162.44 o 2 4 -4 523.88 605.92 76.52 o 3 4 -4 49.26 -107.48 138.76 o 4 4 -4 172.24 154.75 62.34 o 5 4 -4 97.84 168.07 61.85 o 6 4 -4 46.85 0.00 146.59 o 7 4 -4 26.06 79.60 145.05 o 8 4 -4 158.15 71.80 68.75 o 9 4 -4 113.83 120.48 61.17 o 10 4 -4 92.13 39.29 113.44 o 11 4 -4 53.34 -117.71 117.71 o 12 4 -4 301.91 324.50 60.51 o 13 4 -4 26.85 36.33 112.71 o 14 4 -4 18.24 -103.16 103.16 o 1 5 -4 70.60 68.34 130.11 o 2 5 -4 18.01 -135.48 135.48 o 3 5 -4 164.45 66.73 133.46 o 4 5 -4 175.64 267.70 59.16 o 5 5 -4 384.44 348.72 80.48 o 6 5 -4 284.53 45.78 151.83 o 7 5 -4 207.60 192.73 70.63 o 8 5 -4 26.44 34.26 59.74 o 9 5 -4 314.55 280.20 59.78 o 10 5 -4 210.21 258.98 64.51 o 11 5 -4 75.87 -62.50 108.25 o 12 5 -4 0.63 13.60 49.33 o 13 5 -4 273.49 305.14 61.56 o 0 6 -4 6.02 42.71 64.39 o 1 6 -4 68.73 50.30 62.99 o 2 6 -4 116.45 214.43 62.47 o 3 6 -4 159.17 45.13 140.32 o 4 6 -4 29.66 73.29 64.32 o 5 6 -4 13.84 -42.47 122.61 o 6 6 -4 4.84 -40.61 107.44 o 7 6 -4 138.18 175.94 56.07 o 8 6 -4 42.46 128.27 51.24 o 9 6 -4 101.63 65.67 63.23 o 10 6 -4 20.93 -29.49 91.70 o 11 6 -4 78.56 176.10 46.97 o 12 6 -4 10.20 12.00 52.20 o 1 7 -4 29.22 -50.43 59.09 o 2 7 -4 12.74 39.83 114.97 o 3 7 -4 125.44 162.38 55.32 o 4 7 -4 17.54 25.18 108.30 o 5 7 -4 59.62 36.21 116.40 o 6 7 -4 30.52 68.60 115.47 o 7 7 -4 231.53 277.57 59.00 o 8 7 -4 34.04 34.29 54.11 o 9 7 -4 94.76 101.11 55.62 o 10 7 -4 82.62 102.04 56.48 o 11 7 -4 13.24 -97.59 97.59 o 0 8 -4 22.68 -121.28 121.28 o 1 8 -4 85.79 192.73 57.90 o 2 8 -4 215.95 195.08 59.38 o 3 8 -4 34.57 -108.58 108.58 o 4 8 -4 20.04 -101.36 111.96 o 5 8 -4 37.45 -19.21 109.54 o 6 8 -4 0.42 17.91 93.94 o 7 8 -4 4.80 -24.55 99.21 o 8 8 -4 118.92 116.38 60.57 o 9 8 -4 63.66 120.07 51.39 o 1 9 -4 124.03 237.54 60.04 o 2 9 -4 211.19 296.40 59.46 o 3 9 -4 69.79 -97.82 97.82 o 4 9 -4 133.35 179.64 58.98 o 5 9 -4 51.91 49.32 51.42 o 2 0 -3 711.91 719.98 67.40 o 4 0 -3 170.89 173.62 54.95 o 6 0 -3 390.13 345.91 55.40 o 8 0 -3 58.34 113.69 55.97 o 10 0 -3 48.10 -126.25 154.62 o 12 0 -3 58.15 114.54 54.50 o 14 0 -3 372.32 297.13 67.05 o 16 0 -3 194.03 18.16 134.67 o 18 0 -3 661.67 646.62 72.92 o 20 0 -3 57.95 -49.12 50.19 o 0 1 -3 919.70 705.83 66.93 o 1 1 -3 601.62 587.17 61.67 o 2 1 -3 412.48 452.01 57.11 o 3 1 -3 63.23 122.81 43.65 o 4 1 -3 266.59 246.48 58.32 o 5 1 -3 14.71 0.00 50.49 o 6 1 -3 10.30 -58.50 130.80 o 7 1 -3 86.84 109.67 51.81 o 8 1 -3 420.97 395.32 65.66 o 9 1 -3 239.00 224.34 66.76 o 10 1 -3 426.83 429.98 75.25 o 11 1 -3 788.42 896.21 81.02 o 12 1 -3 706.35 673.95 75.42 o 13 1 -3 86.99 20.89 146.22 o 14 1 -3 403.84 393.33 69.01 o 15 1 -3 8.83 -161.67 161.67 o 16 1 -3 32.37 0.00 116.85 o 17 1 -3 18.58 -32.84 57.64 o 18 1 -3 288.74 316.25 63.94 o 19 1 -3 50.58 121.32 51.97 o 20 1 -3 53.09 137.38 51.78 o 21 1 -3 84.84 46.45 92.90 o 1 2 -3 63.75 0.00 110.65 o 2 2 -3 180.31 71.19 47.25 o 3 2 -3 408.60 413.17 54.31 o 4 2 -3 240.20 289.12 47.50 o 5 2 -3 3073.06 3098.50 116.80 o 6 2 -3 144.10 184.72 53.82 o 7 2 -3 690.98 755.33 74.39 o 8 2 -3 144.16 107.05 62.45 o 9 2 -3 785.65 694.74 85.13 o 10 2 -3 787.30 685.72 90.55 o 11 2 -3 149.23 135.99 68.53 o 12 2 -3 10.37 -12.67 59.88 o 13 2 -3 20.25 62.18 107.70 o 14 2 -3 2.06 -36.05 66.18 o 15 2 -3 212.81 201.36 67.02 o 16 2 -3 194.85 151.69 67.60 o 17 2 -3 105.02 0.00 146.46 o 18 2 -3 6.28 -42.20 116.86 o 19 2 -3 453.70 588.82 64.76 o 20 2 -3 56.55 -29.04 96.32 o 21 2 -3 167.35 106.00 59.11 o 0 3 -3 149.99 56.96 135.59 o 1 3 -3 27.37 -34.88 44.74 o 2 3 -3 67.74 -38.29 129.84 o 3 3 -3 1618.38 1421.10 82.99 o 4 3 -3 1529.71 1345.09 80.95 o 5 3 -3 16.05 -127.38 127.38 o 6 3 -3 1491.81 1577.69 97.39 o 7 3 -3 1206.34 1270.96 88.13 o 8 3 -3 206.39 250.51 66.31 o 9 3 -3 358.44 333.65 74.05 o 10 3 -3 36.93 -42.48 161.77 o 11 3 -3 259.90 195.01 72.46 o 12 3 -3 106.68 79.54 58.16 o 13 3 -3 9.60 77.50 58.41 o 14 3 -3 15.79 -58.68 131.21 o 15 3 -3 81.42 66.28 57.75 o 16 3 -3 31.00 74.60 54.89 o 17 3 -3 29.65 -30.45 132.74 o 18 3 -3 86.55 139.36 57.48 o 19 3 -3 343.35 300.75 61.81 o 20 3 -3 259.26 243.33 55.39 o 21 3 -3 240.72 279.34 53.41 o 1 4 -3 254.88 269.93 48.87 o 2 4 -3 401.40 436.71 52.64 o 3 4 -3 239.65 213.44 50.16 o 4 4 -3 10.88 60.66 105.06 o 5 4 -3 110.13 36.83 57.15 o 6 4 -3 44.13 41.43 117.18 o 7 4 -3 438.12 469.39 75.30 o 8 4 -3 398.58 448.26 66.96 o 9 4 -3 706.65 739.26 78.79 o 10 4 -3 618.34 674.32 75.46 o 11 4 -3 394.31 465.80 66.32 o 12 4 -3 687.07 743.16 81.40 o 13 4 -3 611.90 653.73 81.07 o 14 4 -3 23.56 94.02 60.53 o 15 4 -3 29.33 -52.52 151.61 o 16 4 -3 28.03 -31.88 127.52 o 17 4 -3 65.80 28.27 61.42 o 18 4 -3 46.39 81.96 55.89 o 19 4 -3 82.66 99.87 54.25 o 20 4 -3 287.27 339.92 61.77 o 0 5 -3 39.94 -40.94 129.46 o 1 5 -3 60.75 69.68 51.03 o 2 5 -3 141.15 119.29 60.32 o 3 5 -3 81.72 -20.68 150.55 o 4 5 -3 397.48 433.09 59.87 o 5 5 -3 522.85 520.19 74.69 o 6 5 -3 620.10 718.00 76.47 o 7 5 -3 283.18 360.73 66.76 o 8 5 -3 238.93 276.20 67.35 o 9 5 -3 309.16 325.83 66.28 o 10 5 -3 34.19 41.83 156.50 o 11 5 -3 24.22 20.47 134.24 o 12 5 -3 84.66 -99.00 120.43 o 13 5 -3 29.56 -132.10 137.38 o 14 5 -3 157.47 24.75 63.16 o 15 5 -3 563.11 597.52 75.05 o 16 5 -3 416.23 411.45 75.67 o 17 5 -3 111.91 -34.92 60.32 o 18 5 -3 25.02 -29.34 54.34 o 19 5 -3 54.43 -101.87 111.98 o 1 6 -3 1497.76 1786.85 101.97 o 2 6 -3 310.32 320.82 72.92 o 3 6 -3 652.11 638.92 87.58 o 4 6 -3 48.70 21.21 148.45 o 5 6 -3 165.02 301.66 56.89 o 6 6 -3 98.02 -42.48 161.75 o 7 6 -3 233.63 122.76 70.21 o 8 6 -3 17.50 62.98 120.59 o 9 6 -3 546.62 546.03 82.43 o 10 6 -3 246.95 125.26 76.14 o 11 6 -3 264.91 410.01 60.21 o 12 6 -3 295.88 316.60 71.40 o 13 6 -3 438.57 531.77 65.58 o 14 6 -3 159.46 167.80 65.51 o 15 6 -3 543.71 597.23 81.57 o 16 6 -3 34.57 -89.71 107.98 o 17 6 -3 9.72 -38.17 52.01 o 18 6 -3 70.92 -100.88 100.88 o 19 6 -3 15.08 88.02 48.41 o 0 7 -3 559.98 666.86 80.88 o 1 7 -3 1151.62 1265.57 97.92 o 2 7 -3 525.43 437.17 80.72 o 3 7 -3 156.67 211.92 65.96 o 4 7 -3 65.04 131.03 59.63 o 5 7 -3 41.57 63.08 109.26 o 6 7 -3 77.57 141.78 56.58 o 7 7 -3 54.19 -61.74 138.05 o 8 7 -3 382.50 -40.37 201.86 o 9 7 -3 497.57 451.82 81.83 o 10 7 -3 130.79 204.44 57.19 o 11 7 -3 206.30 252.36 67.09 o 12 7 -3 21.74 50.77 127.77 o 13 7 -3 69.62 -46.88 140.63 o 14 7 -3 12.45 0.00 124.91 o 15 7 -3 80.47 56.22 55.17 o 16 7 -3 192.57 189.85 59.63 o 17 7 -3 312.35 302.00 56.78 o 18 7 -3 15.51 53.01 89.40 o 1 8 -3 135.62 -124.25 134.21 o 2 8 -3 9.28 53.67 56.46 o 3 8 -3 51.64 41.05 153.60 o 4 8 -3 158.34 122.08 72.57 o 5 8 -3 428.65 594.69 75.53 o 6 8 -3 97.99 213.18 60.41 o 7 8 -3 590.75 770.92 72.37 o 8 8 -3 71.66 141.92 61.61 o 9 8 -3 4.21 35.85 126.74 o 10 8 -3 291.29 241.58 63.96 o 11 8 -3 4.49 -63.73 125.46 o 12 8 -3 129.18 -7.35 66.50 o 13 8 -3 48.25 -79.70 130.14 o 14 8 -3 70.98 2.93 56.18 o 15 8 -3 17.31 45.17 52.89 o 16 8 -3 7.11 8.20 90.23 o 17 8 -3 99.39 49.35 93.55 o 0 9 -3 5.11 -30.91 63.95 o 1 9 -3 10.76 -182.89 182.89 o 2 9 -3 22.46 -53.66 62.04 o 3 9 -3 111.70 75.87 151.74 o 4 9 -3 260.89 261.52 71.31 o 5 9 -3 0.82 -163.60 163.60 o 6 9 -3 176.71 195.71 64.75 o 7 9 -3 74.96 -17.17 138.41 o 8 9 -3 122.91 16.41 128.17 o 9 9 -3 102.24 224.96 65.62 o 10 9 -3 88.53 130.26 60.77 o 11 9 -3 114.93 222.62 52.25 o 12 9 -3 103.13 173.57 55.20 o 13 9 -3 20.27 0.00 106.21 o 14 9 -3 25.26 89.27 46.93 o 15 9 -3 4.98 -19.15 54.27 o 1 10 -3 47.18 -135.17 141.36 o 2 10 -3 92.03 97.12 56.74 o 3 10 -3 232.82 286.92 59.13 o 4 10 -3 40.86 -9.68 59.38 o 5 10 -3 962.24 852.88 88.79 o 6 10 -3 153.25 184.41 65.31 o 7 10 -3 330.90 358.38 67.30 o 8 10 -3 368.59 384.49 65.65 o 9 10 -3 78.91 -50.07 107.69 o 10 10 -3 94.49 45.68 107.13 o 11 10 -3 139.32 168.22 54.80 o 12 10 -3 222.19 280.63 52.57 o 13 10 -3 89.60 83.13 52.79 o 0 11 -3 400.92 375.16 67.60 o 1 11 -3 289.19 239.94 65.96 o 2 11 -3 247.31 240.35 68.82 o 3 11 -3 90.40 89.48 55.36 o 4 11 -3 257.85 286.06 59.40 o 5 11 -3 55.09 197.43 56.40 o 6 11 -3 32.99 -52.67 59.53 o 7 11 -3 8.93 -103.29 103.29 o 8 11 -3 36.92 -106.58 106.58 o 9 11 -3 41.97 99.76 51.61 o 10 11 -3 83.73 -63.48 98.47 o 11 11 -3 292.61 299.11 56.84 o 1 12 -3 110.33 181.93 56.02 o 2 12 -3 244.69 235.02 57.24 o 3 12 -3 457.04 453.53 58.22 o 4 12 -3 197.26 156.71 54.09 o 5 12 -3 41.44 -108.15 108.15 o 6 12 -3 7.02 -7.89 90.31 o 7 12 -3 42.87 7.10 53.59 o 0 0 -2 3191.66 2644.18 84.05 o 2 0 -2 1433.79 1358.93 61.87 o 4 0 -2 3922.55 3681.64 112.77 o 6 0 -2 638.12 662.06 50.31 o 8 0 -2 4486.21 4494.54 122.26 o 10 0 -2 1359.41 1280.89 73.74 o 12 0 -2 17.62 -53.10 101.68 o 14 0 -2 1412.79 1452.95 83.42 o 16 0 -2 183.87 0.00 155.30 o 18 0 -2 620.87 549.48 75.75 o 20 0 -2 91.90 95.37 57.07 o 22 0 -2 67.79 24.56 62.06 o 24 0 -2 34.43 -48.27 48.27 o 1 1 -2 2551.49 2525.27 74.50 o 2 1 -2 3802.17 3522.04 107.28 o 3 1 -2 816.96 820.33 51.87 o 4 1 -2 1252.11 1199.92 62.56 o 5 1 -2 335.55 350.98 43.89 o 6 1 -2 2561.81 2498.28 81.56 o 7 1 -2 2419.57 2398.49 86.95 o 8 1 -2 2368.43 2307.06 84.39 o 9 1 -2 832.65 874.67 66.10 o 10 1 -2 638.45 689.66 64.66 o 11 1 -2 676.64 754.83 62.14 o 12 1 -2 57.32 41.61 49.56 o 13 1 -2 4.82 18.92 94.61 o 14 1 -2 50.56 33.18 49.21 o 15 1 -2 231.74 264.80 63.06 o 16 1 -2 526.55 533.22 70.43 o 17 1 -2 526.92 479.41 70.46 o 18 1 -2 35.77 -145.31 151.13 o 19 1 -2 10.42 39.51 121.77 o 20 1 -2 142.58 225.88 61.42 o 21 1 -2 602.50 609.84 69.14 o 22 1 -2 248.15 163.03 65.73 o 23 1 -2 119.27 22.58 104.71 o 24 1 -2 168.67 117.27 49.60 o 0 2 -2 1830.89 1953.30 68.42 o 1 2 -2 16.71 -29.68 30.59 o 2 2 -2 30.82 10.65 87.19 o 3 2 -2 786.92 767.85 48.95 o 4 2 -2 1068.75 1040.48 55.00 o 5 2 -2 332.64 306.71 44.45 o 6 2 -2 288.58 302.27 40.97 o 7 2 -2 1939.18 1990.01 80.74 o 8 2 -2 671.49 667.42 63.11 o 9 2 -2 149.99 275.79 48.53 o 10 2 -2 191.36 80.32 135.35 o 11 2 -2 595.36 596.86 64.61 o 12 2 -2 221.88 215.57 51.47 o 13 2 -2 603.51 452.44 59.71 o 14 2 -2 467.11 60.49 181.48 o 15 2 -2 993.00 900.93 88.77 o 16 2 -2 665.52 530.45 76.38 o 17 2 -2 336.11 291.88 65.98 o 18 2 -2 222.06 242.78 58.66 o 19 2 -2 265.01 179.01 69.85 o 20 2 -2 340.97 342.36 66.58 o 21 2 -2 230.35 268.16 63.62 o 22 2 -2 85.89 56.93 56.14 o 23 2 -2 553.68 461.68 67.38 o 24 2 -2 244.69 147.08 57.55 o 1 3 -2 542.01 512.13 48.39 o 2 3 -2 162.79 189.28 36.46 o 3 3 -2 1648.62 1379.99 66.80 o 4 3 -2 3104.68 2494.06 82.81 o 5 3 -2 1568.63 1414.30 69.32 o 6 3 -2 1273.73 1200.41 65.73 o 7 3 -2 1970.88 1800.55 80.37 o 8 3 -2 776.07 662.27 65.23 o 9 3 -2 76.33 47.41 119.31 o 10 3 -2 356.19 321.79 52.34 o 11 3 -2 1426.48 1430.74 78.24 o 12 3 -2 124.43 131.74 51.55 o 13 3 -2 3154.54 3013.01 113.88 o 14 3 -2 1127.98 1068.05 87.17 o 15 3 -2 187.51 96.92 62.65 o 16 3 -2 329.18 84.99 185.23 o 17 3 -2 252.24 205.59 65.96 o 18 3 -2 79.74 0.00 139.99 o 19 3 -2 68.94 0.00 131.07 o 20 3 -2 106.74 -120.10 138.33 o 21 3 -2 746.88 716.89 75.37 o 22 3 -2 167.85 100.73 57.88 o 23 3 -2 329.30 369.10 54.94 o 24 3 -2 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