#------------------------------------------------------------------------------ #$Date: 2013-08-28 13:42:33 +0300 (Wed, 28 Aug 2013) $ #$Revision: 88054 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/79/2237980.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_2237980_Fobs loop_ _publ_author_name 'Gergela, David' 'Rouchal, Michal' 'Barto\N-Benzyl-9-isopropyl-9H-purin-6-amine ; _journal_coeditor_code PK2482 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o954 _journal_page_last o955 _journal_volume 69 _journal_year 2013 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 114.274 _cell_angle_gamma 90.000 _cell_length_a 12.9926 _cell_length_b 21.1673 _cell_length_c 11.2622 _exptl_crystal_F_000 1136.00 _reflns_d_resolution_high 0.8409 _[local]_cod_data_source_file pk2482Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' d in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 207.25 _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+1/2' '-x, -y, -z' 'x, -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 3244.89 3374.07 41.37 o 3 0 0 28015.73 27827.22 223.46 o 4 0 0 2225.72 2077.24 25.92 o 5 0 0 7.14 13.46 9.23 o 6 0 0 64.47 48.65 11.22 o 7 0 0 35.90 45.04 12.47 o 8 0 0 2.76 0.00 19.42 o 9 0 0 537.95 552.49 32.24 o 10 0 0 155.90 144.28 26.43 o 11 0 0 1558.39 1610.53 53.74 o 12 0 0 270.94 308.23 29.92 o 13 0 0 1215.30 1204.22 56.04 o 14 0 0 1621.95 1861.80 70.51 o 2 1 0 537.34 496.10 11.10 o 3 1 0 961.86 912.29 14.15 o 4 1 0 958.40 924.49 11.69 o 5 1 0 317.33 295.63 9.31 o 6 1 0 224.60 217.56 9.76 o 7 1 0 670.66 686.96 14.78 o 8 1 0 452.60 447.95 19.41 o 9 1 0 676.92 648.01 23.47 o 10 1 0 0.91 0.00 17.46 o 11 1 0 43.00 47.53 17.40 o 12 1 0 608.25 641.37 31.33 o 13 1 0 21.68 25.90 20.08 o 14 1 0 3.04 0.00 23.47 o 2 2 0 2365.55 2352.10 25.30 o 3 2 0 1886.93 1771.53 20.58 o 4 2 0 436.18 413.70 8.99 o 5 2 0 870.14 940.00 13.04 o 6 2 0 1181.38 1216.32 16.57 o 7 2 0 718.01 705.59 15.01 o 8 2 0 275.05 262.80 14.82 o 9 2 0 465.61 480.88 23.35 o 10 2 0 42.00 39.42 15.83 o 11 2 0 91.44 75.76 17.98 o 12 2 0 0.07 0.00 21.76 o 13 2 0 278.18 299.61 27.86 o 14 2 0 66.08 66.75 24.08 o 1 3 0 8395.69 8197.77 69.50 o 2 3 0 170.32 174.23 7.83 o 3 3 0 21500.20 21308.79 79.39 o 4 3 0 4.72 3.59 6.19 o 5 3 0 29.09 39.08 6.23 o 6 3 0 24.77 19.01 6.80 o 7 3 0 1493.09 1442.80 17.69 o 8 3 0 28.27 34.17 11.67 o 9 3 0 73.21 87.72 18.18 o 10 3 0 357.77 358.70 23.37 o 11 3 0 236.98 238.59 20.41 o 12 3 0 56.07 74.15 21.57 o 13 3 0 56.87 65.65 23.27 o 0 4 0 24.77 21.98 8.58 o 1 4 0 126.71 119.34 7.14 o 2 4 0 1234.99 1185.38 13.44 o 3 4 0 859.95 876.93 13.24 o 4 4 0 411.56 382.14 9.34 o 5 4 0 5942.98 5833.22 41.64 o 6 4 0 49.78 63.80 7.46 o 7 4 0 245.93 238.85 9.99 o 8 4 0 41.72 31.57 12.46 o 9 4 0 74.04 61.14 18.35 o 10 4 0 8.92 13.91 18.24 o 11 4 0 407.62 377.56 22.72 o 12 4 0 477.42 432.71 24.88 o 13 4 0 0.10 0.00 21.90 o 1 5 0 10734.05 10501.61 37.36 o 2 5 0 22844.87 22195.17 206.03 o 3 5 0 206.82 193.57 9.19 o 4 5 0 8842.59 8966.11 60.74 o 5 5 0 1407.19 1431.83 17.13 o 6 5 0 2324.47 2384.88 24.88 o 7 5 0 32.69 43.85 11.37 o 8 5 0 151.79 170.86 14.90 o 9 5 0 8.07 15.76 16.01 o 10 5 0 462.48 474.71 24.96 o 11 5 0 55.06 47.23 17.50 o 12 5 0 173.23 169.70 21.76 o 13 5 0 229.49 206.47 23.00 o 0 6 0 34.13 18.37 10.91 o 1 6 0 9007.43 8681.93 37.11 o 2 6 0 81.14 68.26 9.41 o 3 6 0 60.11 42.55 7.90 o 4 6 0 6713.50 6940.64 44.56 o 5 6 0 1428.45 1419.45 16.39 o 6 6 0 118.03 139.82 11.09 o 7 6 0 2245.47 2289.39 28.86 o 8 6 0 703.00 729.42 20.34 o 9 6 0 79.95 78.15 16.76 o 10 6 0 192.62 185.97 19.39 o 11 6 0 2.22 4.51 18.15 o 12 6 0 124.05 125.26 21.36 o 13 6 0 34.87 23.92 20.29 o 1 7 0 1369.05 1283.55 17.15 o 2 7 0 2526.28 2458.56 23.65 o 3 7 0 112.53 100.24 10.03 o 4 7 0 2560.47 2640.33 27.05 o 5 7 0 2776.52 2809.78 29.43 o 6 7 0 491.78 536.78 15.61 o 7 7 0 1.73 2.59 12.80 o 8 7 0 156.88 153.83 14.44 o 9 7 0 147.30 127.66 16.82 o 10 7 0 86.62 79.42 16.29 o 11 7 0 121.28 114.37 18.94 o 12 7 0 8.09 10.08 18.55 o 13 7 0 29.61 14.55 19.12 o 0 8 0 261.26 275.12 11.07 o 1 8 0 1133.27 1108.32 15.46 o 2 8 0 2091.66 2092.16 22.97 o 3 8 0 37.34 13.40 9.53 o 4 8 0 973.75 957.79 19.41 o 5 8 0 9466.51 9285.73 82.07 o 6 8 0 100.73 103.12 12.94 o 7 8 0 517.18 516.37 23.70 o 8 8 0 70.13 64.59 14.97 o 9 8 0 129.67 118.16 15.09 o 10 8 0 840.55 851.87 23.86 o 11 8 0 146.86 139.77 17.71 o 12 8 0 17.47 26.92 18.74 o 13 8 0 55.51 59.23 20.28 o 1 9 0 170.97 182.97 7.14 o 2 9 0 719.61 741.90 16.19 o 3 9 0 1150.91 1226.10 27.32 o 4 9 0 175.41 204.90 13.61 o 5 9 0 329.18 324.87 18.26 o 6 9 0 802.38 828.94 25.47 o 7 9 0 755.54 778.15 27.11 o 8 9 0 12.20 8.48 16.42 o 9 9 0 138.94 131.53 17.02 o 10 9 0 688.59 716.51 24.93 o 11 9 0 7.42 13.26 17.19 o 12 9 0 101.22 119.93 22.66 o 13 9 0 0.18 5.73 20.34 o 0 10 0 88.14 70.14 9.90 o 1 10 0 344.79 330.08 8.85 o 2 10 0 630.18 651.56 16.40 o 3 10 0 547.24 577.97 16.57 o 4 10 0 1816.64 1721.32 32.40 o 5 10 0 6.86 13.98 13.07 o 6 10 0 415.52 413.46 22.09 o 7 10 0 183.09 205.71 21.01 o 8 10 0 1.04 11.59 18.91 o 9 10 0 1.78 0.00 16.79 o 10 10 0 8.56 17.27 16.59 o 11 10 0 1.24 12.97 17.81 o 12 10 0 31.18 62.95 19.56 o 1 11 0 362.14 374.95 9.13 o 2 11 0 819.06 834.87 15.83 o 3 11 0 2.53 0.00 11.24 o 4 11 0 300.62 284.84 15.46 o 5 11 0 2605.29 2563.08 33.85 o 6 11 0 157.79 144.05 19.11 o 7 11 0 228.42 232.93 21.97 o 8 11 0 481.61 484.63 25.89 o 9 11 0 26.93 31.61 16.51 o 10 11 0 239.10 248.48 20.09 o 11 11 0 0.09 0.92 18.24 o 12 11 0 245.97 309.15 23.11 o 0 12 0 533.41 545.52 16.26 o 1 12 0 11.48 4.61 8.39 o 2 12 0 1474.54 1515.25 18.22 o 3 12 0 136.43 166.00 14.02 o 4 12 0 12.60 8.69 13.31 o 5 12 0 154.46 164.64 16.67 o 6 12 0 0.00 0.00 18.08 o 7 12 0 1346.69 1242.93 33.76 o 8 12 0 60.28 51.49 18.45 o 9 12 0 560.24 558.75 23.41 o 10 12 0 185.10 166.40 19.44 o 11 12 0 2.42 0.00 18.01 o 12 12 0 55.05 53.23 19.14 o 1 13 0 0.10 0.00 9.09 o 2 13 0 62.88 64.48 10.63 o 3 13 0 2.56 8.34 11.85 o 4 13 0 61.60 60.37 14.40 o 5 13 0 54.66 40.26 15.45 o 6 13 0 724.69 714.23 27.45 o 7 13 0 1391.36 1302.86 31.63 o 8 13 0 176.85 194.20 20.62 o 9 13 0 1.20 2.45 17.78 o 10 13 0 1.76 0.00 19.62 o 11 13 0 18.30 5.20 17.52 o 12 13 0 7.88 0.00 19.44 o 0 14 0 1781.77 1957.42 35.82 o 1 14 0 3.56 8.73 9.78 o 2 14 0 0.86 4.94 10.82 o 3 14 0 999.02 986.27 21.87 o 4 14 0 369.79 355.78 17.40 o 5 14 0 230.26 237.12 17.11 o 6 14 0 323.00 336.84 19.28 o 7 14 0 753.59 732.15 26.06 o 8 14 0 299.08 287.38 22.23 o 9 14 0 16.43 29.60 19.01 o 10 14 0 6.60 8.49 19.67 o 11 14 0 3.44 0.00 18.18 o 1 15 0 222.60 235.96 16.38 o 2 15 0 222.78 247.09 14.23 o 3 15 0 1.54 0.00 12.25 o 4 15 0 110.11 127.52 15.44 o 5 15 0 672.96 685.39 22.27 o 6 15 0 908.01 839.81 24.39 o 7 15 0 18.25 18.73 17.62 o 8 15 0 613.04 586.91 26.85 o 9 15 0 90.28 87.48 19.98 o 10 15 0 87.69 68.99 18.45 o 11 15 0 27.61 27.37 18.49 o 0 16 0 995.10 1010.35 30.16 o 1 16 0 499.57 545.63 20.52 o 2 16 0 183.13 205.13 17.35 o 3 16 0 274.49 249.88 15.45 o 4 16 0 1402.27 1378.60 27.23 o 5 16 0 162.43 149.24 16.64 o 6 16 0 68.29 62.32 16.15 o 7 16 0 94.09 86.40 19.07 o 8 16 0 154.31 165.04 20.97 o 9 16 0 732.22 678.77 29.69 o 10 16 0 178.01 166.41 20.86 o 1 17 0 360.03 374.70 19.52 o 2 17 0 172.32 166.82 17.53 o 3 17 0 1305.27 1323.15 26.85 o 4 17 0 119.97 122.08 14.78 o 5 17 0 0.35 0.00 14.84 o 6 17 0 34.48 36.49 16.24 o 7 17 0 10.78 24.59 18.30 o 8 17 0 34.07 41.78 19.92 o 9 17 0 2.61 22.89 20.00 o 10 17 0 62.06 54.58 21.93 o 0 18 0 41.27 41.36 25.12 o 1 18 0 164.18 156.56 16.98 o 2 18 0 289.44 272.40 18.73 o 3 18 0 0.42 7.09 14.19 o 4 18 0 154.48 140.43 16.20 o 5 18 0 4.16 0.38 15.23 o 6 18 0 20.61 25.11 16.44 o 7 18 0 446.94 431.54 25.31 o 8 18 0 323.46 314.61 24.64 o 9 18 0 0.15 15.26 20.23 o 1 19 0 22.70 39.42 17.39 o 2 19 0 216.11 232.73 18.53 o 3 19 0 567.75 578.60 23.35 o 4 19 0 674.79 662.65 22.84 o 5 19 0 6.26 2.89 15.83 o 6 19 0 84.08 84.70 17.63 o 7 19 0 0.06 2.41 19.13 o 8 19 0 94.90 101.33 20.93 o 9 19 0 257.99 294.52 24.64 o 0 20 0 1544.36 1693.97 53.84 o 1 20 0 469.02 484.72 25.46 o 2 20 0 323.26 333.58 20.72 o 3 20 0 155.70 139.10 18.64 o 4 20 0 157.57 165.50 17.69 o 5 20 0 1.65 2.52 15.83 o 6 20 0 10.39 4.34 18.09 o 7 20 0 131.14 137.26 21.49 o 8 20 0 2.61 0.00 24.10 o 1 21 0 12.71 30.04 18.89 o 2 21 0 49.88 86.38 20.42 o 3 21 0 82.44 72.18 18.12 o 4 21 0 161.23 167.34 19.31 o 5 21 0 8.73 12.58 16.57 o 6 21 0 39.99 52.95 19.39 o 7 21 0 60.14 57.75 26.57 o 0 22 0 940.85 955.05 46.48 o 1 22 0 374.56 388.79 25.66 o 2 22 0 482.26 504.42 27.91 o 3 22 0 537.60 553.88 28.82 o 4 22 0 402.24 429.89 24.17 o 5 22 0 17.11 23.14 18.41 o 6 22 0 1.06 33.63 22.56 o 1 23 0 68.23 120.63 21.36 o 2 23 0 31.00 34.71 20.96 o 3 23 0 142.73 116.34 22.52 o 4 23 0 10.11 0.00 21.45 o 5 23 0 19.15 24.36 26.02 o 0 24 0 0.23 18.63 26.07 o 1 24 0 32.01 28.91 20.11 o 2 24 0 17.02 19.67 21.54 o 3 24 0 12.19 4.14 24.55 o 4 24 0 0.02 5.48 31.61 o 1 25 0 116.89 179.88 28.17 o -14 1 1 265.85 271.49 31.83 o -13 1 1 194.10 212.18 37.22 o -12 1 1 28.60 30.85 28.79 o -11 1 1 515.19 484.76 37.29 o -10 1 1 1378.33 1427.66 38.52 o -9 1 1 376.49 383.54 17.17 o -8 1 1 68.72 78.49 10.59 o -7 1 1 246.52 249.76 11.17 o -6 1 1 253.12 251.92 9.48 o -5 1 1 672.51 632.37 11.19 o -4 1 1 978.21 927.41 11.83 o -3 1 1 11976.09 11584.59 47.52 o -2 1 1 3585.55 3498.89 23.43 o 1 1 1 11096.79 11177.27 104.87 o 2 1 1 9611.60 9511.29 43.67 o 3 1 1 1487.86 1538.75 14.98 o 4 1 1 1737.20 1766.78 15.32 o 5 1 1 1544.11 1474.64 13.87 o 6 1 1 441.32 455.47 9.96 o 7 1 1 66.81 91.59 11.03 o 8 1 1 121.09 156.28 13.39 o 9 1 1 120.36 124.80 14.26 o 10 1 1 508.88 522.53 20.83 o 11 1 1 5.18 0.50 17.59 o 12 1 1 193.10 210.75 22.44 o 13 1 1 388.96 402.49 28.67 o -14 2 1 12.74 12.96 22.74 o -13 2 1 128.75 125.25 27.46 o -12 2 1 162.60 156.88 26.89 o -11 2 1 229.71 208.78 24.15 o -10 2 1 398.52 396.28 26.85 o -9 2 1 37.56 39.26 15.65 o -8 2 1 309.86 320.62 12.48 o -7 2 1 634.11 638.55 13.63 o -6 2 1 0.00 5.43 7.03 o -5 2 1 41.58 36.84 6.53 o -4 2 1 3378.17 3325.86 26.18 o -3 2 1 42953.30 40680.69 193.05 o -2 2 1 1191.39 1209.14 12.07 o 1 2 1 99.20 91.77 6.02 o 2 2 1 3727.68 3679.01 18.98 o 3 2 1 1358.30 1251.96 12.86 o 4 2 1 224.72 232.81 9.00 o 5 2 1 331.72 347.27 8.37 o 6 2 1 262.90 274.58 10.28 o 7 2 1 129.42 138.97 11.62 o 8 2 1 311.25 336.06 15.14 o 9 2 1 27.23 20.10 13.00 o 10 2 1 646.50 633.76 24.52 o 11 2 1 500.85 489.45 24.49 o 12 2 1 464.50 474.65 25.67 o 13 2 1 192.41 216.03 23.65 o -14 3 1 503.83 506.32 31.98 o -13 3 1 349.94 379.46 36.54 o -12 3 1 39.69 39.86 24.60 o -11 3 1 39.66 40.41 19.15 o -10 3 1 48.07 52.27 21.43 o -9 3 1 334.67 351.30 18.46 o -8 3 1 24.85 30.34 10.79 o -7 3 1 1586.56 1598.55 19.95 o -6 3 1 387.75 413.17 10.78 o -5 3 1 18.01 28.82 6.78 o -4 3 1 0.05 6.99 7.81 o -3 3 1 5021.52 5071.51 33.03 o -2 3 1 7843.75 7689.47 32.85 o -1 3 1 3246.76 3131.76 37.62 o 0 3 1 2571.92 2679.63 21.53 o 1 3 1 12108.72 11755.67 73.37 o 2 3 1 1.33 2.57 8.00 o 3 3 1 2415.99 2496.03 16.83 o 4 3 1 2.61 5.08 5.07 o 5 3 1 1304.61 1364.62 13.10 o 6 3 1 205.00 204.02 8.74 o 7 3 1 549.47 603.01 15.72 o 8 3 1 145.52 150.45 13.08 o 9 3 1 1883.36 1832.93 33.85 o 10 3 1 1675.96 1593.21 33.60 o 11 3 1 177.71 172.01 20.12 o 12 3 1 284.64 279.96 22.55 o 13 3 1 273.79 303.67 24.87 o -14 4 1 203.47 210.09 26.78 o -13 4 1 350.08 365.52 32.25 o -12 4 1 8.97 23.48 20.43 o -11 4 1 438.75 440.10 25.04 o -10 4 1 595.41 590.29 26.13 o -9 4 1 90.39 81.08 14.13 o -8 4 1 190.18 185.01 12.38 o -7 4 1 88.56 72.42 8.51 o -6 4 1 3283.80 3402.17 30.28 o -5 4 1 19.47 36.66 6.04 o -4 4 1 836.72 784.05 12.71 o -3 4 1 2835.88 2782.08 20.47 o -2 4 1 32059.01 31191.48 144.86 o -1 4 1 48.68 48.99 7.26 o 0 4 1 664.01 657.78 8.34 o 1 4 1 20696.63 19369.45 152.75 o 2 4 1 92.39 88.37 9.73 o 3 4 1 8044.97 7764.23 64.93 o 4 4 1 843.91 870.56 10.61 o 5 4 1 134.51 113.37 7.00 o 6 4 1 698.30 655.48 12.66 o 7 4 1 1461.59 1499.05 19.70 o 8 4 1 201.27 189.46 17.77 o 9 4 1 452.48 450.13 22.23 o 10 4 1 38.84 37.32 17.25 o 11 4 1 0.56 0.00 17.76 o 12 4 1 82.35 89.79 20.45 o 13 4 1 100.93 109.76 24.20 o -14 5 1 0.79 0.00 22.10 o -13 5 1 135.84 133.53 23.41 o -12 5 1 237.58 238.06 24.58 o -11 5 1 441.66 451.12 25.36 o -10 5 1 1.90 6.58 16.31 o -9 5 1 61.42 65.02 14.37 o -8 5 1 561.79 552.28 15.90 o -7 5 1 72.09 81.10 10.55 o -6 5 1 2.54 5.31 6.27 o -5 5 1 641.81 708.63 13.46 o -4 5 1 26.39 35.39 7.93 o -3 5 1 7982.03 8066.97 31.29 o -2 5 1 8779.35 8644.78 35.11 o -1 5 1 7001.16 6371.88 56.58 o 0 5 1 1956.69 1856.32 23.21 o 1 5 1 79.75 95.30 8.81 o 2 5 1 118.06 135.47 9.55 o 3 5 1 780.56 772.92 17.09 o 4 5 1 474.09 485.30 9.59 o 5 5 1 11.08 11.07 6.17 o 6 5 1 14.35 26.26 8.46 o 7 5 1 140.44 156.51 13.00 o 8 5 1 111.89 130.57 17.03 o 9 5 1 1283.05 1279.42 30.45 o 10 5 1 186.08 154.59 19.12 o 11 5 1 534.81 574.58 25.98 o 12 5 1 127.09 142.29 21.66 o 13 5 1 114.35 120.34 22.15 o -14 6 1 24.60 64.99 23.14 o -13 6 1 0.05 0.00 19.89 o -12 6 1 27.93 35.61 19.19 o -11 6 1 529.92 577.33 23.02 o -10 6 1 98.19 92.09 14.84 o -9 6 1 155.54 167.28 14.99 o -8 6 1 3.45 0.99 11.47 o -7 6 1 3465.93 3656.01 31.21 o -6 6 1 180.37 182.81 10.72 o -5 6 1 1479.06 1650.45 20.57 o -4 6 1 1705.40 1762.57 19.60 o -3 6 1 5770.10 5708.06 30.54 o -2 6 1 61.23 67.76 8.13 o -1 6 1 376.04 348.15 9.95 o 0 6 1 1655.03 1651.05 14.63 o 1 6 1 752.91 796.78 13.00 o 2 6 1 4024.23 3877.45 26.14 o 3 6 1 877.62 951.39 15.96 o 4 6 1 326.98 326.59 11.02 o 5 6 1 44.44 59.66 7.11 o 6 6 1 2266.80 2409.66 25.26 o 7 6 1 688.07 683.84 18.06 o 8 6 1 1.14 9.26 14.37 o 9 6 1 930.21 978.84 28.09 o 10 6 1 67.43 74.07 18.59 o 11 6 1 19.69 15.32 18.23 o 12 6 1 299.40 292.45 24.46 o 13 6 1 16.96 22.21 21.15 o -13 7 1 7.94 6.74 20.19 o -12 7 1 165.33 165.31 21.55 o -11 7 1 150.87 126.29 17.12 o -10 7 1 0.68 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