#------------------------------------------------------------------------------ #$Date: 2016-04-02 21:41:46 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180800 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/31/2013111.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_2013111_Fobs loop_ _publ_author_name 'Lynch, Daniel E.' 'McClenaghan, Ian' _publ_section_title ; Three 2-aminopurine derivatives ; _journal_issue 1 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o53 _journal_page_last o56 _journal_volume 59 _journal_year 2003 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 95.846 _cell_angle_gamma 90.000 _cell_length_a 13.3527 _cell_length_b 7.7434 _cell_length_c 47.5976 _exptl_crystal_F_000 2352.00 _reflns_d_resolution_high 0.8410 _cod_data_source_file bm1512IIsup3.hkl _cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title '2-amino-6-(4-chlorophenylthio)purine hemihydrate' _shelx_refln_list_code 4 _shelx_f_calc_maximum 589.98 _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' '-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 2 0 0 25633.06 24191.36 758.36 o 4 0 0 45404.65 44304.65 1344.32 o 6 0 0 524.68 468.25 36.22 o 8 0 0 4389.13 3975.92 124.60 o 10 0 0 3750.73 3556.16 160.63 o 12 0 0 7717.04 7278.66 390.12 o 1 1 0 55297.71 52388.28 1744.55 o 3 1 0 3161.60 2366.99 382.18 o 5 1 0 9413.50 8633.53 172.25 o 7 1 0 2123.63 1560.52 50.34 o 9 1 0 200.07 166.85 31.14 o 11 1 0 9835.57 9390.43 261.68 o 13 1 0 5202.30 5053.25 233.50 o 0 2 0 45589.23 42297.95 1071.39 o 2 2 0 164106.38 156172.02 3243.12 o 4 2 0 6943.22 6859.28 169.18 o 6 2 0 534.96 580.75 29.19 o 8 2 0 11.50 12.47 22.13 o 10 2 0 26.79 26.15 33.71 o 12 2 0 53.02 88.31 100.17 o 1 3 0 7216.77 7780.36 149.39 o 3 3 0 503.70 429.58 31.11 o 5 3 0 351.96 546.06 51.37 o 7 3 0 762.97 811.76 43.40 o 9 3 0 566.60 511.34 71.12 o 11 3 0 85.03 92.88 86.86 o 0 4 0 1791.89 1522.19 91.57 o 2 4 0 18786.44 19469.72 315.34 o 4 4 0 8627.34 8379.09 167.06 o 6 4 0 1149.60 1019.54 67.68 o 8 4 0 14817.35 14741.33 447.35 o 12 4 0 91.48 146.19 116.92 o 14 4 0 0.62 -28.15 122.67 o 1 5 0 20.08 18.31 32.98 o 3 5 0 1625.95 1612.74 60.67 o 5 5 0 3356.84 3134.67 130.40 o 7 5 0 9841.31 9567.60 237.64 o 9 5 0 302.75 243.02 71.77 o 11 5 0 1683.44 1750.23 177.23 o 0 6 0 12891.94 11982.03 365.94 o 2 6 0 4280.38 4133.31 196.75 o 4 6 0 5191.30 5224.26 153.46 o 6 6 0 190.26 249.47 53.44 o 8 6 0 3627.12 3649.69 283.68 o 10 6 0 24.74 82.35 117.39 o 1 7 0 8313.34 8866.94 225.07 o 3 7 0 3793.75 3887.71 195.54 o 5 7 0 887.20 967.51 188.78 o 9 7 0 1464.03 1370.03 167.44 o 0 8 0 2918.34 2780.97 196.47 o 2 8 0 2097.61 1893.92 304.01 o 6 8 0 25.97 -30.63 171.21 o 3 9 0 1556.91 1600.63 242.50 o -15 1 1 91.76 136.06 142.09 o -13 1 1 206.11 227.95 119.50 o -11 1 1 123.43 104.09 44.04 o -9 1 1 321.56 275.32 46.26 o -7 1 1 4376.01 4641.58 93.82 o -5 1 1 22098.40 20192.50 344.27 o -3 1 1 13755.54 6095.94 2566.59 o -1 1 1 14993.87 5304.08 3254.77 o 1 1 1 73.32 58.18 5.58 o 3 1 1 39098.86 19464.33 10300.13 o 5 1 1 30637.71 30575.57 496.61 o 7 1 1 6450.86 5158.43 105.64 o 9 1 1 292.74 295.12 37.49 o 11 1 1 4491.04 4441.98 147.83 o 13 1 1 3893.46 3929.48 197.53 o -12 2 1 54.86 94.14 116.09 o -10 2 1 6918.30 7263.97 283.57 o -8 2 1 1585.80 1616.26 76.46 o -6 2 1 7348.29 7276.68 132.38 o -4 2 1 52615.35 54324.50 1440.66 o -2 2 1 1969.76 2053.41 56.06 o 0 2 1 5622.04 4933.67 87.23 o 2 2 1 169484.70 155950.03 3585.98 o 4 2 1 1676.38 1315.99 66.29 o 6 2 1 1026.65 1077.24 198.85 o 8 2 1 1412.73 1594.92 50.23 o 10 2 1 12296.53 12700.33 299.72 o 12 2 1 17346.46 17772.79 601.82 o 14 2 1 1126.53 1012.70 149.62 o -13 3 1 236.76 42.17 100.40 o -11 3 1 14220.84 14063.44 982.87 o -9 3 1 1410.15 1247.77 88.13 o -7 3 1 5689.58 5228.52 137.41 o -5 3 1 6.04 35.78 28.43 o -3 3 1 49462.63 46725.80 841.00 o -1 3 1 18366.33 16733.77 283.66 o 1 3 1 20424.88 18012.18 290.78 o 3 3 1 3800.90 3534.34 148.54 o 5 3 1 1458.92 1590.03 64.54 o 7 3 1 5687.14 5242.55 174.87 o 9 3 1 3963.68 3936.11 269.18 o 11 3 1 2180.64 2010.00 146.42 o -14 4 1 297.01 509.24 142.29 o -12 4 1 2680.99 2683.54 193.30 o -10 4 1 823.43 923.83 138.57 o -8 4 1 10972.68 10750.56 283.98 o -6 4 1 1230.18 1496.54 67.28 o -4 4 1 11639.79 11803.43 240.62 o -2 4 1 112.79 143.15 23.70 o 0 4 1 45.71 6.51 19.57 o 2 4 1 237.21 182.09 28.49 o 4 4 1 1525.31 1716.36 71.24 o 6 4 1 161.42 136.63 54.47 o 8 4 1 368.16 180.93 57.08 o 10 4 1 436.11 356.15 100.36 o 14 4 1 13.83 12.27 153.64 o -11 5 1 38.75 -10.26 119.50 o -9 5 1 3892.54 3995.10 173.71 o -7 5 1 1347.40 1364.09 89.28 o -5 5 1 0.72 18.09 44.12 o -3 5 1 2022.46 1993.22 68.87 o -1 5 1 265.41 190.25 29.63 o 1 5 1 2577.66 2658.68 83.30 o 3 5 1 4606.37 4629.92 117.19 o 5 5 1 3696.18 3721.14 253.79 o 7 5 1 836.91 808.14 136.02 o 9 5 1 38.20 -90.66 90.36 o -12 6 1 8.22 -42.68 126.95 o -10 6 1 627.65 667.08 115.10 o -8 6 1 1035.03 1217.04 216.40 o -6 6 1 20413.10 21013.32 502.73 o -4 6 1 19.16 65.05 46.92 o -2 6 1 5048.32 4864.30 131.68 o 0 6 1 349.84 258.56 52.44 o 2 6 1 1049.03 1089.14 69.83 o 4 6 1 1897.56 1625.55 108.36 o 6 6 1 20175.10 20588.73 478.92 o 8 6 1 7.28 140.44 84.77 o -9 7 1 6.57 40.43 102.69 o -7 7 1 860.42 932.26 91.95 o -5 7 1 38.53 -0.96 65.98 o -3 7 1 298.83 204.35 161.17 o -1 7 1 954.31 1106.19 70.58 o 1 7 1 49.42 101.54 67.31 o 3 7 1 2081.13 2052.15 140.88 o 5 7 1 10378.62 10424.68 389.81 o 9 7 1 3144.11 3316.19 222.39 o -6 8 1 751.39 683.33 170.71 o -2 8 1 2737.21 2781.53 276.65 o 0 8 1 254.56 232.67 67.33 o 2 8 1 73.22 167.17 83.36 o 4 8 1 8003.23 8233.97 307.02 o 6 8 1 386.19 463.42 207.36 o -3 9 1 271.28 271.63 225.43 o 3 9 1 197.91 105.63 125.09 o -14 0 2 1925.50 1970.67 212.38 o -12 0 2 21206.45 22763.33 972.03 o -10 0 2 7109.27 7119.88 231.22 o -8 0 2 1537.74 1661.88 110.41 o -6 0 2 8668.72 9718.64 348.67 o -4 0 2 46754.20 47278.32 3734.48 o -2 0 2 57310.33 55908.62 4144.67 o 2 0 2 3880.48 3569.57 74.68 o 4 0 2 1162.52 702.68 47.40 o 6 0 2 2177.52 2454.02 109.15 o 8 0 2 3926.36 4472.44 146.58 o 10 0 2 12215.89 12322.47 412.72 o 12 0 2 15488.87 16501.88 736.55 o -13 1 2 37.67 -1.31 86.71 o -11 1 2 24.71 85.75 63.14 o -9 1 2 1308.67 1377.35 50.37 o -7 1 2 4854.18 5786.63 106.19 o -5 1 2 7225.72 6531.32 144.24 o -3 1 2 24196.29 22897.63 457.41 o -1 1 2 2805.70 2178.73 352.99 o 1 1 2 4817.73 4507.65 82.81 o 3 1 2 873.15 818.51 46.29 o 5 1 2 1269.37 1097.32 34.62 o 7 1 2 3074.61 2632.92 63.98 o 9 1 2 16.84 59.89 38.07 o 11 1 2 5790.99 5578.24 180.37 o 13 1 2 5341.97 5154.34 251.79 o 15 1 2 3333.81 3288.63 306.77 o -14 2 2 4160.60 3809.28 336.39 o -12 2 2 3019.83 2772.67 168.85 o -10 2 2 7944.93 8239.35 371.69 o -8 2 2 2625.86 2666.15 164.07 o -6 2 2 128.94 81.86 14.82 o -4 2 2 33.13 49.22 19.36 o -2 2 2 50703.28 49437.10 963.82 o 0 2 2 2536.50 2190.47 62.47 o 2 2 2 2476.98 2032.73 85.98 o 4 2 2 8879.68 9417.30 312.63 o 6 2 2 4605.24 4718.35 136.14 o 8 2 2 4038.05 4340.63 107.56 o 10 2 2 500.44 448.99 50.70 o 12 2 2 60.06 42.88 49.45 o 14 2 2 222.66 227.44 126.02 o -13 3 2 129.10 51.60 98.07 o -11 3 2 580.40 691.81 143.85 o -9 3 2 8.69 77.20 52.32 o -7 3 2 66.12 117.92 34.95 o -5 3 2 2470.48 2423.83 95.95 o -3 3 2 13182.88 12287.73 204.11 o -1 3 2 2391.50 2431.66 51.04 o 1 3 2 881.71 834.37 29.59 o 3 3 2 155.94 121.92 13.89 o 5 3 2 14062.98 14596.38 320.06 o 7 3 2 0.94 -37.65 34.98 o 9 3 2 358.44 228.04 120.50 o 11 3 2 957.61 757.94 115.87 o 13 3 2 5.77 -18.99 110.15 o -14 4 2 2044.53 1728.92 195.38 o -12 4 2 376.27 245.31 137.32 o -10 4 2 179.25 270.40 66.42 o -8 4 2 4646.58 4798.68 214.60 o -6 4 2 1859.10 1726.59 77.14 o -4 4 2 2195.54 1816.26 93.41 o -2 4 2 765.11 600.32 30.88 o 0 4 2 1546.09 1616.06 50.38 o 2 4 2 3984.96 4099.76 107.03 o 4 4 2 57200.66 56216.50 1085.54 o 6 4 2 287.88 299.83 42.88 o 8 4 2 1648.23 1499.33 127.36 o 10 4 2 2981.17 2925.67 249.03 o -11 5 2 266.88 165.43 108.03 o -9 5 2 2584.20 2672.57 229.45 o -7 5 2 0.25 1.42 55.81 o -5 5 2 6.00 36.03 50.13 o -3 5 2 777.59 921.97 67.90 o -1 5 2 1939.23 1772.95 55.82 o 1 5 2 3967.30 3734.11 92.15 o 3 5 2 6880.72 7108.84 170.82 o 5 5 2 19.04 33.51 41.08 o 7 5 2 7646.82 7662.57 242.61 o 9 5 2 1271.88 1141.57 90.45 o 11 5 2 1379.35 1192.94 150.12 o 13 5 2 260.07 214.96 223.68 o -12 6 2 1406.28 1369.52 188.65 o -10 6 2 1154.79 1040.54 140.66 o -8 6 2 0.59 10.24 97.86 o -6 6 2 479.23 423.35 62.90 o -4 6 2 217.35 245.33 58.78 o -2 6 2 1956.07 1793.88 87.57 o 0 6 2 1005.13 1058.91 65.02 o 2 6 2 9657.01 9504.94 223.99 o 4 6 2 5261.71 5613.04 182.31 o 6 6 2 2276.04 2082.16 96.93 o -9 7 2 152.46 308.96 128.19 o -7 7 2 334.95 356.28 77.38 o -5 7 2 263.86 142.92 87.70 o -3 7 2 136.41 106.88 77.40 o -1 7 2 3927.71 3970.62 175.77 o 1 7 2 3111.19 3146.00 153.41 o 3 7 2 1850.49 1809.77 159.26 o 5 7 2 437.70 514.97 95.23 o 7 7 2 576.30 440.34 140.83 o -4 8 2 409.31 295.22 160.16 o -2 8 2 588.04 596.97 190.79 o 0 8 2 7260.05 7272.88 217.75 o 2 8 2 141.63 15.46 124.52 o 4 8 2 839.96 768.46 97.50 o 6 8 2 216.00 36.65 176.23 o -3 9 2 61.11 127.03 178.74 o -1 9 2 80.53 262.59 216.90 o 1 9 2 721.41 607.52 150.62 o 3 9 2 3873.84 4055.30 331.88 o -13 1 3 1225.71 1217.89 100.85 o -11 1 3 148.54 210.19 81.58 o -9 1 3 6041.77 5998.57 124.86 o -7 1 3 12110.00 12872.76 345.11 o -5 1 3 234.91 253.18 16.92 o -3 1 3 673.04 428.04 56.43 o -1 1 3 34152.73 29921.22 2715.78 o 1 1 3 9112.28 8891.16 224.16 o 3 1 3 21958.12 21343.82 451.89 o 5 1 3 25.87 22.75 19.80 o 7 1 3 3511.23 3257.01 78.81 o 9 1 3 17520.99 17810.17 420.65 o 11 1 3 1848.02 1758.11 94.99 o 13 1 3 7123.94 7406.19 425.76 o -10 2 3 140.83 117.40 34.91 o -8 2 3 3005.06 3186.72 116.92 o -6 2 3 26779.12 26942.38 685.06 o -4 2 3 629.75 564.15 29.73 o -2 2 3 629.20 582.52 19.74 o 0 2 3 22497.31 20241.45 343.89 o 2 2 3 27335.63 26668.21 452.36 o 4 2 3 127.61 139.42 13.53 o 6 2 3 48.81 6.70 14.64 o 8 2 3 363.29 359.86 32.31 o 10 2 3 21823.31 21441.11 668.89 o 12 2 3 39.37 57.68 59.01 o -13 3 3 92.23 -78.83 229.95 o -11 3 3 995.71 686.97 117.16 o -9 3 3 11995.72 11749.16 346.55 o -7 3 3 266.93 330.94 57.06 o -5 3 3 38824.29 40892.97 1053.05 o -3 3 3 3185.09 3275.54 82.84 o -1 3 3 23299.70 21323.59 361.58 o 1 3 3 3944.91 3437.41 72.25 o 3 3 3 1684.89 1757.33 103.21 o 5 3 3 2469.46 2168.51 73.58 o 7 3 3 151.59 232.66 37.32 o 9 3 3 151.88 110.62 91.45 o 11 3 3 1438.82 1582.98 163.10 o 13 3 3 54.03 28.21 105.85 o -10 4 3 3.89 79.68 72.22 o -8 4 3 6228.32 6587.54 198.91 o -6 4 3 4917.19 4940.31 133.85 o -4 4 3 8060.69 8033.51 290.02 o -2 4 3 9147.96 8186.50 207.06 o 0 4 3 7416.79 8017.28 175.28 o 2 4 3 36754.68 35597.40 559.62 o 4 4 3 1.22 55.69 37.53 o 6 4 3 2209.71 1943.25 80.35 o 8 4 3 357.16 415.01 73.98 o 10 4 3 1283.10 1349.84 144.10 o 12 4 3 4.37 -57.71 127.53 o -9 5 3 1574.13 1683.98 189.28 o -7 5 3 7635.41 7649.23 224.14 o -5 5 3 18.65 -11.37 52.95 o -3 5 3 1961.44 2158.25 71.47 o -1 5 3 6811.73 6416.19 127.27 o 1 5 3 1459.06 1362.40 48.35 o 3 5 3 1154.74 1142.14 62.21 o 5 5 3 261.75 184.69 52.58 o 7 5 3 257.40 234.94 67.14 o 9 5 3 6301.82 5756.83 427.52 o 11 5 3 127.30 -21.34 118.74 o 13 5 3 3022.56 2985.64 246.82 o -12 6 3 447.80 494.10 280.41 o -10 6 3 1061.36 972.68 136.39 o -8 6 3 138.21 217.42 70.08 o -6 6 3 9864.52 10071.74 288.94 o -4 6 3 3473.54 3339.27 167.58 o -2 6 3 4.75 51.68 36.58 o 0 6 3 211.58 210.81 56.56 o 2 6 3 12987.78 12047.75 271.81 o 4 6 3 20087.59 19785.29 620.66 o 6 6 3 2062.81 1933.95 113.13 o -9 7 3 25.22 94.54 122.31 o -7 7 3 103.26 16.98 82.65 o -5 7 3 6382.41 6064.53 188.00 o -3 7 3 2928.83 3018.63 136.22 o -1 7 3 281.67 350.26 66.87 o 1 7 3 64.78 37.41 56.74 o 3 7 3 743.36 635.00 100.59 o 5 7 3 0.61 -15.31 83.71 o 7 7 3 549.22 626.02 129.58 o -6 8 3 199.15 111.43 192.05 o -4 8 3 2584.65 2191.08 237.99 o -2 8 3 126.66 49.20 123.51 o 0 8 3 735.86 697.84 116.82 o 2 8 3 35.91 206.36 133.55 o 4 8 3 92.26 89.65 117.14 o 6 8 3 124.42 67.28 168.20 o -3 9 3 1739.52 1467.17 289.20 o -1 9 3 237.16 87.63 226.94 o 1 9 3 1824.00 2219.70 276.14 o -14 0 4 6991.18 7661.75 409.70 o -12 0 4 6328.90 5897.44 331.88 o -10 0 4 4778.17 4436.07 190.93 o -8 0 4 5.29 -14.18 27.76 o -6 0 4 21221.63 19195.83 941.36 o -4 0 4 11250.22 10883.72 254.93 o -2 0 4 42163.37 38620.68 1186.64 o 2 0 4 19589.32 19669.63 503.04 o 4 0 4 21631.17 21651.48 767.18 o 6 0 4 18205.75 18873.31 476.37 o 8 0 4 40199.43 40894.28 1186.77 o 10 0 4 9025.59 9187.85 321.35 o 12 0 4 12197.25 11453.96 618.06 o -15 1 4 271.54 367.52 154.14 o -13 1 4 3177.51 3137.68 169.61 o -11 1 4 1116.42 975.03 62.11 o -9 1 4 3237.53 2972.45 81.77 o -7 1 4 3682.77 3668.99 86.71 o -5 1 4 13793.87 12826.49 238.66 o -3 1 4 23760.50 23515.49 558.95 o -1 1 4 10481.37 11601.67 363.38 o 1 1 4 20381.38 19775.54 521.12 o 3 1 4 3951.66 3843.20 85.11 o 5 1 4 2684.43 2596.99 69.80 o 7 1 4 1446.20 1419.06 43.44 o 9 1 4 26395.04 26389.80 821.86 o 11 1 4 337.17 276.40 58.40 o 13 1 4 9047.56 9512.27 355.88 o 15 1 4 583.90 810.36 228.95 o -12 2 4 377.50 437.81 146.11 o -10 2 4 12722.94 12792.08 578.03 o -8 2 4 2419.19 2318.23 238.07 o -6 2 4 645.39 680.33 26.56 o -4 2 4 45496.68 43697.86 1155.37 o -2 2 4 178897.44 17755.34 68988.38 o 0 2 4 15360.15 15821.99 270.29 o 2 2 4 18561.64 17438.80 270.07 o 4 2 4 6145.19 5928.42 219.54 o 6 2 4 35695.39 35171.79 3058.67 o 8 2 4 8342.06 8533.14 180.78 o 10 2 4 6442.28 7253.97 206.77 o 12 2 4 3654.92 3590.08 148.26 o -15 3 4 345.52 215.39 185.27 o -11 3 4 619.56 648.64 131.76 o -9 3 4 185.46 144.72 69.49 o -7 3 4 21083.16 22915.10 699.76 o -5 3 4 8058.35 8261.61 288.06 o -3 3 4 1101.49 1049.21 43.01 o -1 3 4 3834.12 3902.29 84.95 o 1 3 4 1692.28 1347.16 38.25 o 3 3 4 3827.48 3478.56 124.11 o 5 3 4 157.02 153.74 14.78 o 7 3 4 852.23 886.05 64.96 o 9 3 4 1076.57 929.61 81.60 o 11 3 4 7954.99 8380.75 341.92 o -10 4 4 165.58 185.61 67.06 o -8 4 4 26644.41 26294.81 1399.05 o -6 4 4 5623.42 5849.15 162.32 o -4 4 4 38991.79 39102.59 734.34 o -2 4 4 2469.10 2255.70 57.04 o 0 4 4 4.26 -1.92 18.78 o 2 4 4 2337.33 2315.17 58.49 o 4 4 4 44259.61 42085.65 1282.39 o 6 4 4 14115.55 13962.02 303.07 o 8 4 4 1943.09 1877.75 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