#------------------------------------------------------------------------------ #$Date: 2016-04-02 23:51:37 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180922 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/02/2200211.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_2200211_Fobs loop_ _publ_author_name 'Tomura, Masaaki' 'Yamashita, Yoshiro' _publ_section_title ; Tetrathiafulvalene with a fused pyrazine ring ; _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o307 _journal_page_last o308 _journal_volume 57 _journal_year 2001 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 96.894 _cell_angle_gamma 90.000 _cell_length_a 8.4814 _cell_length_b 9.1928 _cell_length_c 12.8980 _exptl_crystal_F_000 520.00 _reflns_d_resolution_high 0.8011 _cod_data_source_file ob6031Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title pyrazinotetrathiafulvalene _shelx_refln_list_code 4 _shelx_f_calc_maximum 299.20 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -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 46.01 62.64 24.30 o 4 0 0 272.34 277.85 27.69 o 6 0 0 924.08 944.67 70.38 o 8 0 0 70.32 -94.00 94.00 o 10 0 0 0.26 32.22 34.44 o 1 1 0 1670.98 1576.29 58.30 o 2 1 0 29.24 46.74 41.55 o 3 1 0 678.46 695.86 29.85 o 4 1 0 140.96 105.97 38.30 o 5 1 0 1448.07 1356.96 65.55 o 6 1 0 39.26 35.18 46.48 o 7 1 0 133.02 120.91 53.62 o 8 1 0 73.58 9.57 62.37 o 9 1 0 124.24 181.59 58.97 o 10 1 0 13.34 31.69 49.79 o 0 2 0 1246.60 1271.04 45.04 o 1 2 0 1866.81 1674.67 36.03 o 2 2 0 696.06 646.33 25.55 o 3 2 0 2091.38 1969.73 40.63 o 4 2 0 2480.88 2292.08 83.77 o 5 2 0 11.14 23.74 33.79 o 6 2 0 80.40 33.47 81.13 o 7 2 0 12.35 29.56 70.37 o 8 2 0 6.61 -61.85 61.85 o 9 2 0 16.51 52.02 50.95 o 10 2 0 1.21 8.27 45.69 o 1 3 0 1430.95 1307.04 62.94 o 2 3 0 47.34 59.97 23.62 o 3 3 0 911.62 822.14 32.13 o 4 3 0 875.30 812.16 48.06 o 5 3 0 164.35 175.58 44.39 o 6 3 0 3.68 -8.96 43.60 o 7 3 0 977.85 1097.86 102.31 o 8 3 0 265.78 295.63 63.26 o 9 3 0 200.58 198.92 50.87 o 10 3 0 0.74 -24.02 40.16 o 0 4 0 16229.93 16257.96 242.98 o 1 4 0 26.56 28.38 20.61 o 2 4 0 339.79 354.54 46.37 o 3 4 0 396.25 378.70 32.28 o 4 4 0 0.60 37.84 57.79 o 5 4 0 8.25 -2.69 42.13 o 6 4 0 225.13 228.81 52.26 o 7 4 0 71.71 81.74 64.63 o 8 4 0 2.39 -8.97 57.76 o 9 4 0 29.76 29.89 63.55 o 1 5 0 456.22 444.73 28.79 o 2 5 0 259.25 240.05 26.37 o 3 5 0 47.36 63.29 36.74 o 4 5 0 2.87 2.56 38.14 o 5 5 0 398.24 421.96 56.55 o 6 5 0 134.89 102.67 66.93 o 7 5 0 24.45 34.96 62.59 o 8 5 0 25.69 -24.04 82.12 o 9 5 0 4.86 28.18 53.95 o 0 6 0 1139.82 1072.97 58.46 o 1 6 0 397.66 375.93 32.14 o 2 6 0 911.88 831.81 41.22 o 3 6 0 314.19 317.65 37.28 o 4 6 0 1511.33 1512.99 82.76 o 5 6 0 0.12 -10.14 85.43 o 6 6 0 2.53 51.67 94.15 o 7 6 0 94.63 -72.54 82.11 o 8 6 0 2.53 -52.68 52.68 o 1 7 0 740.63 660.88 62.36 o 2 7 0 70.09 93.90 39.39 o 3 7 0 4.71 -14.17 33.38 o 4 7 0 135.32 49.63 87.10 o 5 7 0 8.60 -95.93 95.93 o 6 7 0 6.86 37.41 78.25 o 7 7 0 99.89 130.68 54.81 o 8 7 0 26.43 34.42 36.76 o 0 8 0 21.55 4.68 61.86 o 1 8 0 0.23 -51.70 51.70 o 2 8 0 169.07 65.94 85.05 o 3 8 0 24.20 -46.59 60.97 o 4 8 0 3.54 -85.09 85.09 o 5 8 0 1.98 -88.63 88.63 o 6 8 0 1.81 -52.34 52.34 o 7 8 0 16.93 -29.38 54.96 o 1 9 0 7.57 9.52 55.54 o 2 9 0 16.13 -45.57 45.57 o 3 9 0 154.83 180.90 42.87 o 4 9 0 1.23 -49.76 67.38 o 5 9 0 0.26 34.09 62.12 o 6 9 0 44.93 23.49 38.45 o 0 10 0 196.85 152.21 59.32 o 1 10 0 48.00 35.23 77.41 o 2 10 0 41.78 37.63 39.64 o 3 10 0 1.49 -39.22 39.22 o 4 10 0 30.85 -8.24 46.35 o 5 10 0 16.94 0.00 31.90 o 1 11 0 0.03 -37.97 37.97 o 2 11 0 12.68 -15.91 47.94 o -9 0 1 29.77 -71.29 81.16 o -7 0 1 0.07 9.34 46.07 o -5 0 1 2253.81 2266.51 79.43 o -3 0 1 165.95 152.74 36.03 o 1 0 1 343.01 326.04 30.39 o 3 0 1 71.92 7.04 61.15 o 5 0 1 327.77 274.93 45.65 o 7 0 1 828.85 918.50 77.15 o 9 0 1 9.87 -15.03 46.33 o -10 1 1 53.20 22.93 52.49 o -9 1 1 417.25 364.43 64.88 o -8 1 1 27.46 -72.50 73.46 o -7 1 1 41.18 61.05 47.99 o -6 1 1 986.55 901.35 65.55 o -5 1 1 3873.07 3933.17 122.17 o -4 1 1 162.56 93.72 37.67 o -3 1 1 703.48 659.31 43.43 o -2 1 1 16.19 -48.13 61.17 o 0 1 1 1766.90 1650.78 38.86 o 1 1 1 381.84 352.73 25.46 o 2 1 1 387.49 363.14 32.00 o 3 1 1 5.17 22.69 49.05 o 4 1 1 85.08 28.36 65.50 o 5 1 1 560.03 567.50 52.65 o 6 1 1 107.99 133.39 50.48 o 7 1 1 652.12 593.94 69.54 o 8 1 1 22.51 -66.50 89.63 o 9 1 1 9.53 29.84 74.59 o 10 1 1 8.49 -29.19 48.81 o -10 2 1 0.35 -28.61 47.84 o -9 2 1 7.70 47.93 49.60 o -8 2 1 15.84 -9.69 81.63 o -7 2 1 157.40 73.14 58.54 o -6 2 1 69.29 -8.81 88.49 o -5 2 1 14.10 28.68 69.50 o -4 2 1 325.06 366.97 43.83 o -3 2 1 65.98 64.44 34.05 o -2 2 1 12157.95 11951.13 193.88 o -1 2 1 449.39 529.76 35.56 o 0 2 1 0.80 5.11 25.97 o 1 2 1 69.16 -5.44 46.26 o 2 2 1 4.07 -19.13 46.35 o 3 2 1 88.36 83.56 29.43 o 4 2 1 2984.62 2859.27 90.56 o 5 2 1 0.26 26.58 64.43 o 6 2 1 42.29 -59.83 88.41 o 7 2 1 93.09 29.83 92.74 o 8 2 1 48.85 -57.45 64.23 o 9 2 1 29.21 28.58 73.57 o 10 2 1 2.16 15.08 30.39 o -10 3 1 37.77 3.34 41.07 o -9 3 1 69.04 113.59 43.82 o -8 3 1 84.29 89.26 50.38 o -7 3 1 28.57 71.70 109.84 o -6 3 1 27.43 -92.93 92.93 o -5 3 1 25.01 15.94 47.38 o -4 3 1 108.75 83.92 39.69 o -3 3 1 140.57 165.15 35.91 o -2 3 1 3227.83 3440.52 86.38 o -1 3 1 197.53 220.91 29.99 o 0 3 1 750.48 679.52 37.10 o 1 3 1 1326.62 1158.28 41.98 o 2 3 1 235.26 228.71 29.66 o 3 3 1 479.48 449.01 37.35 o 4 3 1 790.82 757.42 47.48 o 5 3 1 127.33 118.98 42.96 o 6 3 1 185.79 127.39 56.09 o 7 3 1 94.19 197.50 60.13 o 8 3 1 33.50 18.78 98.48 o 9 3 1 6.16 -52.51 67.58 o 10 3 1 1.15 -38.43 38.43 o -9 4 1 13.55 28.63 57.54 o -8 4 1 95.74 51.99 82.20 o -7 4 1 76.18 -51.14 94.30 o -6 4 1 422.30 464.58 66.88 o -5 4 1 430.47 471.82 58.83 o -4 4 1 521.90 475.40 55.54 o -3 4 1 261.81 274.09 42.72 o -2 4 1 219.30 288.25 36.94 o -1 4 1 736.69 710.41 43.66 o 0 4 1 3077.86 2758.82 78.60 o 1 4 1 201.13 256.19 29.74 o 2 4 1 3797.74 3081.50 88.21 o 3 4 1 18.08 15.31 31.59 o 4 4 1 89.05 38.69 65.13 o 5 4 1 199.98 244.36 50.21 o 6 4 1 49.97 100.22 50.18 o 7 4 1 159.98 106.68 74.14 o 8 4 1 161.53 191.82 59.77 o 9 4 1 20.32 28.41 43.27 o -9 5 1 113.87 115.90 35.87 o -8 5 1 24.75 30.08 72.91 o -7 5 1 3.35 -64.11 67.08 o -6 5 1 145.79 228.38 77.15 o -5 5 1 605.03 704.85 62.52 o -4 5 1 75.62 140.88 45.73 o -3 5 1 1720.02 1674.31 73.01 o -2 5 1 0.23 0.00 32.84 o -1 5 1 1781.78 1898.90 66.02 o 0 5 1 46.03 52.87 28.43 o 1 5 1 171.42 175.46 34.61 o 2 5 1 9.06 -43.95 58.14 o 3 5 1 23.46 -58.02 60.13 o 4 5 1 64.53 10.38 41.99 o 5 5 1 1277.66 1408.06 82.26 o 6 5 1 62.87 122.81 68.65 o 7 5 1 66.04 24.55 59.93 o 8 5 1 8.79 15.42 66.34 o 9 5 1 0.78 -17.49 44.59 o -9 6 1 0.04 -35.26 35.26 o -8 6 1 38.02 37.91 41.76 o -7 6 1 42.17 -65.78 65.78 o -6 6 1 41.45 -5.17 65.54 o -5 6 1 0.48 36.91 64.79 o -4 6 1 526.07 596.62 70.75 o -3 6 1 205.11 184.53 52.88 o -2 6 1 519.96 605.08 54.22 o -1 6 1 7.40 -34.19 63.03 o 0 6 1 593.74 522.50 47.70 o 1 6 1 96.18 83.53 38.20 o 2 6 1 149.84 112.42 39.75 o 3 6 1 2.00 -56.01 75.48 o 4 6 1 99.83 57.75 53.77 o 5 6 1 77.37 50.25 84.69 o 6 6 1 134.19 218.88 66.18 o 7 6 1 68.89 26.41 84.90 o 8 6 1 25.15 12.26 64.26 o -8 7 1 27.29 -15.17 47.66 o -7 7 1 7.56 -64.79 64.79 o -6 7 1 2.72 -26.85 74.33 o -5 7 1 439.02 538.86 83.22 o -4 7 1 3.79 -36.05 67.75 o -3 7 1 3.06 0.00 71.29 o -2 7 1 1155.94 1170.07 73.47 o -1 7 1 329.22 179.95 49.98 o 0 7 1 2.30 5.49 43.72 o 1 7 1 979.91 782.95 60.23 o 2 7 1 0.51 -51.89 79.26 o 3 7 1 60.41 28.01 50.86 o 4 7 1 376.73 449.17 66.41 o 5 7 1 6.07 -60.29 92.09 o 6 7 1 33.67 45.46 79.79 o 7 7 1 44.53 59.09 50.97 o 8 7 1 9.11 17.85 33.49 o -7 8 1 82.05 -4.26 56.00 o -6 8 1 63.46 71.08 47.99 o -5 8 1 1.78 -34.75 80.57 o -4 8 1 55.68 132.03 59.29 o -3 8 1 149.44 131.25 68.10 o -2 8 1 208.92 107.75 60.78 o -1 8 1 20.44 -19.10 76.40 o 0 8 1 140.83 56.47 65.21 o 1 8 1 18.48 -47.44 84.33 o 2 8 1 188.85 213.56 65.48 o 3 8 1 5.30 -14.86 53.58 o 4 8 1 98.00 -28.93 76.54 o 5 8 1 20.46 142.13 47.84 o 6 8 1 2.75 7.13 48.05 o 7 8 1 0.04 -9.16 45.81 o -6 9 1 16.49 18.43 31.92 o -5 9 1 8.03 24.73 39.59 o -4 9 1 0.96 -50.61 51.20 o -3 9 1 138.05 278.65 52.52 o -2 9 1 2.58 9.28 88.47 o -1 9 1 3.66 37.14 70.70 o 0 9 1 34.19 -4.68 55.98 o 1 9 1 29.88 -56.48 83.14 o 2 9 1 91.74 98.50 54.50 o 3 9 1 1.68 48.83 49.62 o 4 9 1 0.56 4.02 51.31 o 5 9 1 138.02 127.68 52.89 o 6 9 1 0.12 4.41 34.72 o -5 10 1 2.57 -22.21 41.01 o -4 10 1 61.63 -14.70 59.40 o -3 10 1 3.33 -27.93 44.65 o -2 10 1 11.03 39.16 46.00 o -1 10 1 34.20 0.00 74.30 o 0 10 1 67.06 122.93 50.09 o 1 10 1 5.74 -7.65 69.72 o 2 10 1 14.27 39.69 45.78 o 3 10 1 11.64 -58.25 68.19 o 4 10 1 25.90 -61.58 61.58 o 5 10 1 4.24 39.19 32.28 o -2 11 1 6.41 16.22 40.55 o -1 11 1 4.20 -56.35 56.35 o 0 11 1 5.89 -54.32 54.32 o 1 11 1 237.47 314.65 46.06 o 2 11 1 5.72 -48.80 48.80 o -10 0 2 38.14 0.00 47.28 o -8 0 2 5.77 -64.38 64.38 o -6 0 2 537.12 431.83 55.98 o -4 0 2 5306.66 5343.73 119.00 o -2 0 2 31.07 19.31 33.51 o 0 0 2 173.59 142.14 30.40 o 2 0 2 89522.87 82806.67 479.78 o 4 0 2 11.70 -10.69 66.35 o 6 0 2 53.33 106.79 50.86 o 8 0 2 30.86 9.46 93.19 o 10 0 2 66.86 0.00 49.62 o -10 1 2 7.43 -4.62 45.05 o -9 1 2 0.28 0.00 59.67 o -8 1 2 134.60 53.03 64.50 o -7 1 2 366.73 204.76 60.02 o -6 1 2 210.65 169.81 48.07 o -5 1 2 451.04 494.98 47.57 o -4 1 2 483.40 476.20 46.89 o -3 1 2 1526.60 1890.94 59.51 o -1 1 2 207.24 209.46 33.48 o 0 1 2 17.55 -2.95 47.04 o 1 1 2 4008.50 3673.18 86.78 o 2 1 2 2587.62 2553.77 63.70 o 3 1 2 1.27 -38.44 50.76 o 4 1 2 66.98 73.65 34.39 o 5 1 2 235.46 290.51 45.96 o 6 1 2 330.09 208.77 56.37 o 7 1 2 454.91 558.67 83.47 o 8 1 2 0.31 42.24 64.52 o 9 1 2 5.02 -28.15 58.03 o 10 1 2 32.74 3.66 50.86 o -10 2 2 12.12 8.25 38.24 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181.41 50.14 o 6 3 2 67.96 37.23 93.08 o 7 3 2 104.06 -60.73 99.16 o 8 3 2 3.07 18.16 64.19 o 9 3 2 142.51 213.76 47.70 o -9 4 2 10.35 -11.37 38.35 o -8 4 2 13.25 25.83 71.54 o -7 4 2 306.44 273.25 76.41 o -6 4 2 250.95 273.07 62.62 o -5 4 2 209.75 0.00 103.02 o -4 4 2 1836.75 1820.89 79.70 o -3 4 2 52.43 24.28 38.06 o -2 4 2 2.26 -19.71 53.09 o -1 4 2 2805.53 3233.74 90.25 o 0 4 2 557.94 532.70 37.98 o 1 4 2 169.60 215.70 31.62 o 2 4 2 6749.63 6214.61 172.91 o 3 4 2 19.41 10.73 57.80 o 4 4 2 9.89 0.00 61.74 o 5 4 2 0.21 -82.79 82.79 o 6 4 2 2.51 39.23 46.00 o 7 4 2 26.03 95.18 55.10 o 8 4 2 0.01 -66.68 83.35 o 9 4 2 23.56 88.30 39.04 o -9 5 2 0.18 -17.39 31.80 o -8 5 2 6.03 -22.38 71.95 o -7 5 2 0.65 -77.95 91.41 o -6 5 2 131.15 31.71 114.32 o -5 5 2 0.07 -19.95 75.97 o -4 5 2 1132.24 1220.12 73.15 o -3 5 2 772.21 863.18 62.75 o -2 5 2 213.28 244.58 39.87 o -1 5 2 113.62 27.70 61.94 o 0 5 2 513.11 481.71 42.54 o 1 5 2 402.99 352.95 38.98 o 2 5 2 349.96 337.57 38.84 o 3 5 2 110.59 167.05 41.73 o 4 5 2 13.97 -46.53 46.53 o 5 5 2 0.28 -56.14 102.49 o 6 5 2 93.23 71.24 66.35 o 7 5 2 66.82 -66.90 93.16 o 8 5 2 3.50 3.63 52.00 o 9 5 2 20.85 -3.86 48.98 o -9 6 2 31.62 28.98 26.15 o -8 6 2 16.42 72.27 38.89 o -7 6 2 9.58 -34.17 67.26 o -6 6 2 220.64 306.51 82.06 o -5 6 2 544.97 500.96 91.18 o -4 6 2 158.79 224.07 57.83 o -3 6 2 98.64 108.13 48.64 o -2 6 2 1201.09 1187.34 67.41 o -1 6 2 18.49 0.00 77.34 o 0 6 2 1328.40 1232.81 60.73 o 1 6 2 357.32 311.04 46.42 o 2 6 2 440.05 494.58 47.70 o 3 6 2 172.71 246.64 47.49 o 4 6 2 149.81 123.63 58.97 o 5 6 2 199.39 250.79 78.03 o 6 6 2 420.93 482.89 81.04 o 7 6 2 0.09 -54.63 56.22 o 8 6 2 8.01 58.99 39.82 o -8 7 2 0.04 11.30 42.78 o -7 7 2 127.41 201.48 47.32 o -6 7 2 40.19 0.00 75.10 o -5 7 2 238.59 369.30 74.52 o -4 7 2 19.03 -10.35 94.29 o -3 7 2 4.43 39.56 75.33 o -2 7 2 64.90 0.00 86.26 o -1 7 2 6.65 0.00 69.87 o 0 7 2 347.37 333.89 54.04 o 1 7 2 63.51 -76.02 81.46 o 2 7 2 138.37 8.80 91.87 o 3 7 2 998.11 1015.71 76.02 o 4 7 2 1.88 -92.94 92.94 o 5 7 2 1.59 58.73 92.86 o 6 7 2 119.87 95.63 54.98 o 7 7 2 6.85 38.84 59.32 o 8 7 2 0.25 -50.24 50.24 o -7 8 2 56.17 35.56 32.34 o -6 8 2 13.90 13.34 59.66 o -5 8 2 35.62 -68.66 74.82 o -4 8 2 17.48 -38.79 79.97 o -3 8 2 57.04 -20.23 67.10 o -2 8 2 18.06 -107.88 107.88 o -1 8 2 5.12 -28.87 98.62 o 0 8 2 73.95 37.96 75.92 o 1 8 2 6.43 0.00 69.89 o 2 8 2 15.62 43.47 57.35 o 3 8 2 1.35 -68.50 85.88 o 4 8 2 66.47 108.15 59.67 o 5 8 2 22.53 29.66 48.87 o 6 8 2 8.77 -46.61 62.82 o 7 8 2 0.41 24.46 42.37 o -6 9 2 1.48 -15.91 48.05 o -5 9 2 0.13 -48.51 52.86 o -4 9 2 195.16 214.54 54.98 o -3 9 2 24.38 -89.90 89.90 o -2 9 2 0.30 9.24 68.55 o -1 9 2 279.53 258.98 60.30 o 0 9 2 50.77 -55.58 58.95 o 1 9 2 0.57 -9.24 54.64 o 2 9 2 3.66 -82.13 85.12 o 3 9 2 13.48 -73.72 73.72 o 4 9 2 2.59 -66.05 66.05 o 5 9 2 16.33 -6.14 63.49 o 6 9 2 5.94 23.64 31.64 o -5 10 2 56.56 71.58 29.80 o -4 10 2 52.16 80.78 38.89 o -3 10 2 30.70 9.05 43.39 o -2 10 2 31.53 79.89 44.07 o -1 10 2 9.53 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