#------------------------------------------------------------------------------ #$Date: 2011-10-07 16:37:56 +0300 (Fri, 07 Oct 2011) $ #$Revision: 27934 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/14/2231412.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_2231412_Fobs loop_ _publ_author_name 'Cole, Jacqueline M.' 'Aherne, Christine M.' 'Howard, Judith A. K.' 'Banister, Arthur J.' 'Waddell, Paul G.' _publ_section_title ; The 4-(3-chloro-4-methylphenyl)-1,2,3,5-dithiadiazol-3-yl radical ; _journal_coeditor_code BT5594 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2514 _journal_volume 67 _journal_year 2011 _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 95.870 _cell_angle_gamma 90.000 _cell_length_a 5.9370 _cell_length_b 13.4070 _cell_length_c 11.5730 _exptl_crystal_F_000 468.00 _reflns_d_resolution_high 0.8734 _[local]_cod_data_source_file bt5594Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' final in P 21' _shelx_refln_list_code 4 _shelx_f_calc_maximum 173.57 _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 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965.32 919.52 41.24 o 4 5 0 792.41 844.52 42.12 o 5 5 0 57.35 -10.55 85.80 o 6 5 0 209.35 204.07 35.67 o 0 6 0 4869.94 4690.30 91.22 o 1 6 0 1976.42 1958.12 68.01 o 2 6 0 44.79 19.41 23.23 o 3 6 0 299.11 283.42 24.33 o 4 6 0 373.23 337.37 28.96 o 5 6 0 16.82 -85.80 85.80 o 6 6 0 562.38 603.50 37.67 o 1 7 0 373.98 332.20 21.57 o 2 7 0 192.36 177.42 21.76 o 3 7 0 666.98 678.50 31.88 o 4 7 0 24.18 17.66 81.48 o 5 7 0 440.04 426.30 33.47 o 6 7 0 1135.01 1042.64 52.45 o 0 8 0 2520.92 2549.16 81.38 o 1 8 0 1357.52 1273.73 52.20 o 2 8 0 230.02 225.05 23.61 o 3 8 0 2282.90 2472.38 100.45 o 4 8 0 859.15 789.60 38.33 o 5 8 0 230.68 229.43 33.94 o 2 9 0 63.80 9.99 51.23 o 3 9 0 960.00 993.01 46.72 o 4 9 0 749.44 750.39 36.61 o 5 9 0 7.12 -78.75 97.57 o 0 10 0 1654.35 1755.46 87.87 o 1 10 0 170.73 -78.85 78.85 o 2 10 0 657.01 680.81 32.00 o 3 10 0 23.66 -58.18 84.39 o 4 10 0 68.97 37.70 40.68 o 5 10 0 17.25 -52.61 100.30 o 1 11 0 137.82 82.54 29.06 o 2 11 0 218.57 217.31 29.43 o 3 11 0 655.38 679.00 33.38 o 4 11 0 268.27 344.48 34.57 o 0 12 0 1677.72 1668.12 71.02 o 1 12 0 41.48 -24.24 61.34 o 2 12 0 161.10 102.14 30.72 o 3 12 0 22.56 15.94 89.24 o 4 12 0 143.96 61.62 100.92 o 1 13 0 173.81 -95.16 95.16 o 2 13 0 103.74 -63.07 93.69 o 3 13 0 66.99 9.49 97.60 o 0 14 0 704.24 787.87 38.42 o 1 14 0 594.80 522.46 37.36 o 2 14 0 151.82 28.75 100.42 o 1 15 0 86.09 -108.69 108.69 o -6 0 1 18.37 -67.57 96.41 o -5 0 1 127.48 169.25 29.40 o -4 0 1 698.16 693.00 33.97 o -3 0 1 1294.44 1383.27 69.83 o -2 0 1 10548.34 10568.50 140.63 o -1 0 1 7757.52 7620.47 95.41 o 1 0 1 50.97 109.25 12.21 o 2 0 1 595.96 517.77 24.96 o 3 0 1 522.03 504.40 25.36 o 4 0 1 370.29 349.17 25.71 o 5 0 1 105.33 96.95 29.81 o 6 0 1 11.64 71.46 33.13 o -6 1 1 766.96 736.77 36.42 o -5 1 1 373.45 384.40 30.87 o -4 1 1 2.88 -69.64 69.64 o -3 1 1 1492.65 1570.77 69.48 o -2 1 1 1452.66 1446.96 59.50 o -1 1 1 554.62 621.85 25.58 o 1 1 1 2672.90 2757.01 54.92 o 2 1 1 1515.35 1512.97 61.56 o 3 1 1 665.93 716.36 32.47 o 4 1 1 233.72 195.96 25.05 o 5 1 1 127.40 20.45 83.23 o 6 1 1 290.84 271.42 34.41 o -6 2 1 328.98 285.95 34.48 o -5 2 1 51.79 -85.70 85.70 o -4 2 1 842.89 831.31 38.95 o -3 2 1 662.49 685.20 31.34 o -2 2 1 770.83 745.54 32.00 o -1 2 1 481.29 583.62 25.11 o 0 2 1 2522.63 2338.25 30.89 o 1 2 1 3689.20 3979.86 70.39 o 2 2 1 275.01 262.19 18.94 o 3 2 1 1440.65 1501.38 70.99 o 4 2 1 549.69 621.44 29.34 o 5 2 1 194.29 193.02 30.34 o 6 2 1 753.13 682.10 37.14 o -6 3 1 6.84 40.11 95.72 o -5 3 1 7.73 6.58 82.32 o -4 3 1 220.99 208.86 25.49 o -3 3 1 1348.04 1310.21 49.79 o -2 3 1 89.32 33.69 18.04 o -1 3 1 668.84 655.42 29.18 o 0 3 1 228.27 288.08 99.50 o 1 3 1 6670.53 6937.15 102.11 o 2 3 1 425.73 385.31 19.63 o 3 3 1 3252.89 3277.47 88.68 o 4 3 1 296.86 319.49 26.96 o 5 3 1 1.84 -54.42 85.05 o 6 3 1 60.78 103.15 33.91 o -6 4 1 187.91 145.33 35.16 o -5 4 1 297.36 272.77 30.62 o -4 4 1 1129.03 1086.51 47.66 o -3 4 1 4061.71 4123.18 96.45 o -2 4 1 1858.59 1707.45 66.98 o -1 4 1 1861.13 1915.72 62.22 o 0 4 1 3523.04 3381.52 50.68 o 1 4 1 24.82 68.89 17.79 o 2 4 1 63.71 24.24 26.84 o 3 4 1 1012.19 1044.24 49.19 o 4 4 1 531.49 531.58 28.53 o 5 4 1 73.78 -77.50 87.08 o 6 4 1 262.63 238.48 35.51 o -6 5 1 1469.98 1486.29 67.70 o -5 5 1 370.86 352.90 31.06 o -4 5 1 55.45 42.74 26.49 o -3 5 1 339.34 331.39 22.98 o -2 5 1 1402.22 1470.60 68.04 o -1 5 1 139.69 92.25 18.04 o 0 5 1 701.40 684.17 31.22 o 1 5 1 997.76 1022.94 41.49 o 2 5 1 35.52 -2.10 55.58 o 3 5 1 371.54 363.86 23.83 o 4 5 1 421.56 402.75 28.65 o 5 5 1 206.67 200.22 31.06 o 6 5 1 63.64 52.86 70.77 o -6 6 1 143.13 171.16 35.85 o -5 6 1 94.00 42.49 88.93 o -4 6 1 22.64 11.49 76.15 o -3 6 1 1349.81 1340.55 56.52 o -2 6 1 617.14 628.11 31.97 o -1 6 1 21.78 48.00 18.63 o 0 6 1 381.80 251.65 65.01 o 1 6 1 505.93 543.88 26.40 o 2 6 1 353.32 367.71 21.76 o 3 6 1 561.51 583.65 29.69 o 4 6 1 2110.58 2233.89 101.42 o 5 6 1 167.53 9.83 87.14 o 6 6 1 329.76 286.67 37.14 o -6 7 1 757.99 746.04 39.17 o -5 7 1 17.49 -40.08 90.21 o -4 7 1 2.06 -30.69 79.19 o -3 7 1 946.04 965.95 46.44 o -2 7 1 465.40 463.00 23.14 o -1 7 1 12.34 37.61 56.96 o 0 7 1 1862.23 1584.72 230.92 o 1 7 1 3228.19 3415.56 87.61 o 2 7 1 817.15 740.47 35.04 o 3 7 1 620.89 648.50 32.19 o 4 7 1 597.89 569.62 31.69 o 5 7 1 194.60 166.77 32.41 o -5 8 1 55.38 57.80 95.10 o -4 8 1 704.70 698.19 35.04 o -3 8 1 460.04 514.45 28.18 o -2 8 1 272.14 278.59 24.36 o -1 8 1 412.56 386.75 22.89 o 0 8 1 1532.90 970.80 532.53 o 1 8 1 118.04 79.41 22.64 o 2 8 1 82.45 123.00 23.86 o 3 8 1 964.05 1039.98 51.35 o 4 8 1 73.41 18.76 84.20 o 5 8 1 113.49 32.32 94.38 o -5 9 1 411.37 439.64 35.67 o -4 9 1 498.34 502.80 32.57 o -3 9 1 1783.00 1758.93 70.11 o -2 9 1 222.32 202.50 25.96 o -1 9 1 79.22 -72.65 72.65 o 0 9 1 260.98 127.25 1547.91 o 1 9 1 934.71 945.32 44.31 o 2 9 1 184.23 245.06 26.46 o 3 9 1 2376.08 2484.96 108.31 o 4 9 1 85.29 68.73 31.09 o 5 9 1 21.21 -19.26 96.32 o -5 10 1 5.88 63.16 96.66 o -4 10 1 631.00 642.93 34.66 o -3 10 1 488.82 494.00 31.41 o -2 10 1 807.82 824.23 39.14 o -1 10 1 308.82 236.32 27.62 o 0 10 1 1856.93 1562.37 253.45 o 1 10 1 430.70 364.21 27.84 o 2 10 1 95.14 144.35 27.59 o 3 10 1 116.96 -87.96 87.96 o 4 10 1 228.53 232.38 33.51 o 5 10 1 9.92 49.54 35.01 o -4 11 1 6.94 42.52 92.41 o -3 11 1 33.75 53.11 85.55 o -2 11 1 222.90 206.39 30.69 o -1 11 1 256.98 133.96 30.84 o 0 11 1 355.22 95.58 1196.22 o 1 11 1 213.72 135.68 29.56 o 2 11 1 409.70 457.08 30.56 o 3 11 1 289.10 255.70 31.81 o 4 11 1 140.53 96.57 99.86 o -4 12 1 29.32 49.41 34.16 o -3 12 1 191.26 188.66 33.07 o -2 12 1 781.98 855.20 43.56 o -1 12 1 267.59 81.10 88.49 o 0 12 1 1329.56 1313.38 131.74 o 1 12 1 280.80 209.71 31.60 o 2 12 1 52.26 49.44 85.83 o 3 12 1 282.35 229.40 33.72 o 4 12 1 410.37 387.03 36.98 o -3 13 1 79.96 3.82 97.20 o -2 13 1 6.44 -103.40 103.40 o -1 13 1 123.21 70.05 31.66 o 0 13 1 27.45 -403.19 475.81 o 1 13 1 71.80 -96.19 96.19 o 2 13 1 36.62 36.79 62.85 o 3 13 1 197.48 159.98 35.32 o -2 14 1 507.66 502.33 36.67 o -1 14 1 140.55 103.02 33.38 o 0 14 1 94.34 -1.69 55.07 o 1 14 1 29.60 -99.95 99.95 o 2 14 1 84.06 55.86 94.53 o -1 15 1 58.58 -99.92 99.92 o 0 15 1 362.31 342.10 25.67 o 1 15 1 494.49 471.52 37.23 o -6 0 2 49.73 -65.29 93.66 o -5 0 2 474.39 500.20 31.31 o -4 0 2 578.19 640.73 31.00 o -3 0 2 243.71 252.13 21.14 o -2 0 2 2021.33 2169.70 67.29 o -1 0 2 681.14 748.26 31.50 o 0 0 2 1327.84 1282.38 26.16 o 1 0 2 54.96 147.52 16.00 o 2 0 2 53.68 40.05 52.42 o 3 0 2 10.42 63.50 20.79 o 4 0 2 615.03 614.65 29.59 o 5 0 2 5.95 -31.25 85.02 o 6 0 2 353.93 355.84 35.67 o -6 1 2 176.02 15.19 98.51 o -5 1 2 106.27 118.05 29.59 o -4 1 2 110.28 100.61 24.71 o -3 1 2 1237.87 1401.52 66.29 o -2 1 2 1121.29 1172.06 41.87 o -1 1 2 1188.98 1395.60 47.85 o 0 1 2 1263.12 1240.38 27.59 o 1 1 2 1503.83 1478.43 54.55 o 2 1 2 282.64 225.86 19.23 o 3 1 2 560.07 590.22 26.80 o 4 1 2 475.08 467.10 27.12 o 5 1 2 136.76 101.30 30.00 o 6 1 2 59.61 60.34 67.86 o -6 2 2 237.67 292.69 34.32 o -5 2 2 396.80 419.63 30.75 o -4 2 2 252.56 264.85 24.83 o 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56.02 69.45 87.11 o 6 4 2 44.99 44.56 35.01 o -6 5 2 238.92 209.86 34.82 o -5 5 2 1105.96 1101.73 55.46 o -4 5 2 328.90 293.97 27.59 o -3 5 2 2561.28 2713.61 90.50 o -2 5 2 379.06 401.28 20.79 o -1 5 2 14.14 -44.37 49.85 o 0 5 2 1307.96 1154.95 65.52 o 1 5 2 2594.65 2680.30 73.30 o 2 5 2 262.82 238.86 20.89 o 3 5 2 70.61 86.36 23.23 o 4 5 2 676.72 688.17 32.75 o 5 5 2 233.22 251.54 31.85 o 6 5 2 77.58 46.63 71.61 o -6 6 2 23.39 92.00 34.85 o -5 6 2 318.69 277.09 31.78 o -4 6 2 133.43 115.48 27.65 o -3 6 2 517.84 545.10 27.27 o -2 6 2 84.45 196.24 21.04 o -1 6 2 158.81 146.73 19.38 o 0 6 2 913.30 870.80 30.23 o 1 6 2 210.30 230.15 20.17 o 2 6 2 71.23 25.40 59.40 o 3 6 2 1203.37 1199.71 56.33 o 4 6 2 3236.82 2964.81 113.14 o 5 6 2 94.66 -90.97 90.97 o 6 6 2 26.28 -105.24 105.24 o -6 7 2 180.29 179.05 36.57 o -5 7 2 35.70 107.81 31.88 o -4 7 2 3.81 38.20 78.06 o -3 7 2 154.45 175.10 25.30 o -2 7 2 321.81 295.25 22.70 o -1 7 2 1260.56 1192.10 48.54 o 0 7 2 2033.42 2094.17 81.65 o 1 7 2 1226.61 1276.11 49.88 o 2 7 2 213.72 232.94 23.17 o 3 7 2 293.22 258.71 26.96 o 4 7 2 10.88 61.59 83.32 o 5 7 2 113.18 154.12 32.35 o -4 8 2 639.83 617.94 32.00 o -3 8 2 823.61 813.61 38.33 o -2 8 2 308.74 312.63 24.30 o -1 8 2 120.29 124.03 22.26 o 0 8 2 1015.26 1017.01 32.32 o 1 8 2 444.72 436.60 23.95 o 2 8 2 89.44 2.35 70.80 o 3 8 2 1042.22 1094.65 52.23 o 4 8 2 746.30 659.55 33.51 o 5 8 2 166.50 146.92 34.13 o -5 9 2 133.00 152.81 34.13 o -4 9 2 114.25 140.00 30.72 o -3 9 2 113.03 110.16 28.43 o -2 9 2 14.31 30.81 50.32 o -1 9 2 43.48 -53.11 69.23 o 0 9 2 1046.71 944.63 31.53 o 1 9 2 2268.05 2297.30 92.37 o 2 9 2 200.65 251.67 27.15 o 3 9 2 25.41 31.31 33.32 o 4 9 2 111.03 136.84 31.34 o 5 9 2 222.67 196.52 35.54 o -5 10 2 285.68 306.18 36.10 o -4 10 2 33.68 6.58 88.49 o -3 10 2 4.73 -6.83 82.04 o -2 10 2 341.37 344.26 29.03 o -1 10 2 39.29 -75.28 75.28 o 0 10 2 293.46 196.32 233.32 o 1 10 2 493.14 428.59 28.87 o 2 10 2 343.87 370.69 28.90 o 3 10 2 13.49 -78.97 83.89 o 4 10 2 147.69 104.37 33.44 o -4 11 2 54.70 54.08 95.13 o -3 11 2 1369.03 1299.53 59.59 o -2 11 2 1564.53 1423.66 71.90 o -1 11 2 368.55 460.49 29.37 o 0 11 2 1181.36 1168.79 38.50 o 1 11 2 1195.68 1066.16 46.94 o 2 11 2 393.46 437.60 31.31 o 3 11 2 97.08 38.73 51.92 o 4 11 2 550.04 553.78 36.82 o -4 12 2 19.67 -21.89 97.45 o -3 12 2 536.39 564.96 34.98 o -2 12 2 809.28 616.25 37.42 o -1 12 2 6.12 -83.92 83.92 o 0 12 2 163.02 -347.47 446.07 o 1 12 2 286.87 180.90 31.19 o 2 12 2 48.77 -22.76 88.49 o 3 12 2 213.54 95.47 96.19 o -3 13 2 35.21 34.13 92.50 o -2 13 2 734.11 514.54 39.36 o -1 13 2 176.61 184.15 31.75 o 0 13 2 180.34 131.78 97.13 o 1 13 2 307.28 274.96 32.88 o 2 13 2 16.02 -53.01 89.99 o 3 13 2 122.00 184.44 34.54 o -2 14 2 29.57 -98.57 98.57 o -1 14 2 171.98 211.36 33.82 o 0 14 2 64.58 52.67 54.22 o 1 14 2 29.05 -47.78 96.19 o 2 14 2 19.48 -103.90 103.90 o -1 15 2 182.98 146.11 35.70 o 0 15 2 130.83 115.84 54.02 o -6 0 3 27.53 -29.75 96.79 o -5 0 3 117.37 99.26 30.50 o -4 0 3 101.91 91.09 25.14 o -3 0 3 783.50 755.00 38.48 o -2 0 3 511.96 482.26 24.17 o -1 0 3 52.14 14.44 18.79 o 0 0 3 484.55 485.69 16.32 o 1 0 3 10.00 17.22 35.89 o 2 0 3 8.47 -55.02 55.02 o 3 0 3 1084.49 1056.57 50.85 o 4 0 3 1231.08 1228.42 61.78 o 5 0 3 19.32 -49.66 85.08 o 6 0 3 28.38 -4.98 98.51 o -6 1 3 63.33 62.88 33.63 o -5 1 3 132.89 158.29 29.97 o -4 1 3 991.65 975.94 45.78 o -3 1 3 5069.60 5181.17 104.84 o -2 1 3 5852.24 5498.53 96.10 o -1 1 3 798.33 839.92 39.77 o 0 1 3 992.88 1019.83 30.45 o 1 1 3 3929.66 3906.18 79.79 o 2 1 3 383.58 387.57 20.51 o 3 1 3 429.76 422.07 23.14 o 4 1 3 738.37 698.54 33.54 o 5 1 3 265.53 313.20 31.34 o 6 1 3 286.82 327.16 35.85 o -6 2 3 846.96 777.92 37.73 o -5 2 3 1389.53 1360.28 57.02 o -4 2 3 254.65 285.80 25.46 o -3 2 3 30.60 -57.96 57.96 o -2 2 3 575.01 532.55 24.71 o 0 2 3 4997.42 4570.21 156.19 o 1 2 3 1594.69 1439.00 60.72 o 2 2 3 834.05 818.22 35.95 o 3 2 3 141.25 140.66 22.26 o 4 2 3 324.09 315.23 27.87 o 5 2 3 157.64 141.19 30.66 o 6 2 3 19.78 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