#------------------------------------------------------------------------------ #$Date: 2016-04-03 03:57:44 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181129 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/08/2220884.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_2220884_Fobs loop_ _publ_author_name 'Rouchal, Michal' 'Ne\H-purin-6-yl)aminomethyl]phenyl}ethanone ; _journal_coeditor_code PK2141 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o298 _journal_page_last o299 _journal_volume 65 _journal_year 2009 _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 104.233 _cell_angle_gamma 90.000 _cell_length_a 15.8778 _cell_length_b 20.2779 _cell_length_c 15.2225 _exptl_crystal_F_000 2032.00 _reflns_d_resolution_high 0.8409 _cod_data_source_file pk2141Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' v in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 418.23 _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 3 0 0 470.26 422.50 8.70 o 4 0 0 14350.87 15301.12 46.53 o 5 0 0 6413.64 6465.66 23.30 o 6 0 0 248.00 243.24 9.18 o 7 0 0 4802.73 5143.98 25.14 o 8 0 0 46.61 125.30 11.89 o 9 0 0 3693.81 3708.91 27.46 o 10 0 0 2590.59 2475.54 32.84 o 11 0 0 1596.26 1441.89 61.69 o 12 0 0 7.11 6.19 24.39 o 13 0 0 54.82 64.42 42.95 o 14 0 0 222.85 238.40 62.97 o 15 0 0 1191.64 1115.76 70.25 o 16 0 0 81.42 87.17 76.62 o 17 0 0 1467.13 1593.84 89.17 o 18 0 0 211.11 239.50 83.53 o 2 1 0 108.11 53.85 7.45 o 3 1 0 1291.90 1222.46 11.91 o 4 1 0 118.73 53.37 5.46 o 5 1 0 1400.54 1362.27 9.82 o 6 1 0 3873.55 4072.40 16.79 o 7 1 0 560.16 538.09 8.33 o 8 1 0 301.60 323.99 9.19 o 9 1 0 3477.22 3446.55 17.90 o 10 1 0 282.97 390.68 16.10 o 11 1 0 5.87 44.09 24.24 o 12 1 0 2994.78 2931.91 59.35 o 13 1 0 488.74 459.41 36.74 o 14 1 0 636.23 610.48 45.99 o 15 1 0 18.98 0.00 25.57 o 16 1 0 22.76 0.00 10.46 o 17 1 0 352.07 438.59 52.87 o 18 1 0 18.84 56.15 52.61 o 2 2 0 27603.76 23911.03 81.62 o 3 2 0 1029.97 954.39 10.80 o 4 2 0 410.84 444.63 9.13 o 5 2 0 4672.10 4507.40 15.95 o 6 2 0 4240.47 4409.22 16.79 o 7 2 0 1881.01 1766.27 12.70 o 8 2 0 3096.81 3295.49 17.59 o 9 2 0 330.16 321.94 14.48 o 10 2 0 1069.19 1069.01 17.61 o 11 2 0 1660.40 1681.37 24.07 o 12 2 0 126.34 151.57 31.61 o 13 2 0 723.89 672.47 42.22 o 14 2 0 109.16 92.58 40.13 o 15 2 0 240.40 312.27 46.14 o 16 2 0 1.28 5.89 26.70 o 17 2 0 4.26 0.00 36.95 o 18 2 0 16.55 57.04 51.28 o 1 3 0 694.66 535.20 9.96 o 2 3 0 87343.81 88273.37 151.24 o 3 3 0 932.06 954.70 10.71 o 4 3 0 6724.24 7119.58 26.02 o 5 3 0 427.87 445.93 9.90 o 6 3 0 11.11 24.09 6.14 o 7 3 0 1820.69 1740.21 12.00 o 8 3 0 4840.08 5555.83 31.29 o 9 3 0 1582.23 1595.77 23.54 o 10 3 0 1512.47 1649.28 21.19 o 11 3 0 1.38 0.00 3.73 o 12 3 0 154.31 125.86 26.33 o 13 3 0 446.12 420.00 41.89 o 14 3 0 308.96 205.44 44.09 o 15 3 0 165.39 149.20 45.24 o 16 3 0 119.20 129.72 48.21 o 17 3 0 800.94 787.90 55.96 o 18 3 0 2.60 9.97 31.66 o 0 4 0 58864.66 63197.36 81.61 o 1 4 0 30.25 17.38 5.58 o 2 4 0 7967.21 8199.02 39.62 o 3 4 0 1220.16 1260.93 15.30 o 4 4 0 3892.34 4443.73 21.96 o 5 4 0 883.45 866.69 12.70 o 6 4 0 5045.34 5670.12 25.94 o 7 4 0 1084.98 1094.12 13.11 o 8 4 0 1479.48 1648.07 19.08 o 9 4 0 159.87 131.07 17.49 o 10 4 0 321.99 318.70 17.64 o 11 4 0 36.15 15.93 9.77 o 12 4 0 23.11 0.00 5.83 o 13 4 0 657.05 550.46 40.40 o 14 4 0 73.42 81.64 38.01 o 15 4 0 238.61 210.81 46.43 o 16 4 0 0.18 0.00 33.50 o 17 4 0 15.65 15.96 62.70 o 18 4 0 9.86 0.00 28.18 o 1 5 0 3.01 0.00 3.45 o 2 5 0 2292.84 2274.39 14.64 o 3 5 0 688.57 585.43 10.20 o 4 5 0 4902.84 5508.89 25.48 o 5 5 0 4033.22 4075.17 23.94 o 6 5 0 2.41 0.00 3.60 o 7 5 0 1334.73 1381.51 16.01 o 8 5 0 1190.16 1279.31 19.52 o 9 5 0 141.92 99.54 16.88 o 10 5 0 118.14 64.89 17.87 o 11 5 0 179.62 152.56 18.79 o 12 5 0 1.09 0.00 13.53 o 13 5 0 10.57 0.00 13.81 o 14 5 0 13.26 0.00 19.12 o 15 5 0 880.70 923.47 53.14 o 16 5 0 170.06 218.74 53.20 o 17 5 0 133.69 111.75 51.40 o 0 6 0 292.67 199.52 11.97 o 1 6 0 3633.59 3374.34 17.95 o 2 6 0 3313.92 3189.20 26.07 o 3 6 0 296.41 296.63 7.38 o 4 6 0 4059.62 4315.48 17.62 o 5 6 0 1949.35 2117.60 18.98 o 6 6 0 660.34 648.04 15.23 o 7 6 0 2006.47 1989.95 22.54 o 8 6 0 51.06 41.73 13.51 o 9 6 0 82.72 50.82 15.95 o 10 6 0 2223.11 2280.74 32.32 o 11 6 0 3883.94 4191.84 42.41 o 12 6 0 0.75 0.00 11.17 o 13 6 0 2289.18 2394.17 34.55 o 14 6 0 57.30 60.20 45.49 o 15 6 0 45.90 71.29 44.38 o 16 6 0 235.86 196.15 53.89 o 17 6 0 96.01 67.88 55.76 o 1 7 0 1839.88 1815.33 14.93 o 2 7 0 382.85 395.07 10.30 o 3 7 0 1674.57 1760.73 13.17 o 4 7 0 10456.25 10210.25 42.48 o 5 7 0 808.30 772.53 9.55 o 6 7 0 3449.31 3634.66 26.43 o 7 7 0 645.94 547.21 16.55 o 8 7 0 25.53 15.03 8.57 o 9 7 0 5994.71 6185.39 41.40 o 10 7 0 957.47 927.90 22.61 o 11 7 0 2750.99 2722.05 37.53 o 12 7 0 185.05 86.36 23.84 o 13 7 0 994.14 1015.82 31.63 o 14 7 0 2055.87 2160.91 51.02 o 15 7 0 248.84 230.41 48.03 o 16 7 0 59.17 30.20 48.75 o 17 7 0 996.50 1243.88 74.28 o 0 8 0 20514.05 21398.65 68.54 o 1 8 0 22.21 35.21 8.70 o 2 8 0 363.03 499.70 11.38 o 3 8 0 963.93 1062.07 11.98 o 4 8 0 3800.71 4187.01 20.66 o 5 8 0 2692.34 2692.89 22.37 o 6 8 0 35.09 39.22 14.59 o 7 8 0 12.08 5.20 9.65 o 8 8 0 2291.85 2188.99 24.82 o 9 8 0 25.55 28.25 16.35 o 10 8 0 3713.87 3965.92 37.43 o 11 8 0 455.69 445.49 32.72 o 12 8 0 94.35 99.95 25.98 o 13 8 0 1447.34 1386.59 31.22 o 14 8 0 46.90 0.54 26.23 o 15 8 0 419.03 485.55 49.28 o 16 8 0 930.42 1043.95 62.27 o 17 8 0 86.12 6.21 68.43 o 1 9 0 186.63 231.01 11.58 o 2 9 0 96.44 56.18 11.56 o 3 9 0 3097.82 3101.98 20.13 o 4 9 0 17420.84 18467.16 58.39 o 5 9 0 530.60 595.18 17.62 o 6 9 0 1662.26 1730.92 24.15 o 7 9 0 962.67 950.81 20.76 o 8 9 0 97.21 87.85 15.93 o 9 9 0 1.28 0.00 11.07 o 10 9 0 23.72 14.10 19.78 o 11 9 0 3243.55 3164.59 38.87 o 12 9 0 117.48 98.53 26.41 o 13 9 0 259.10 230.49 26.95 o 14 9 0 2.56 0.00 27.10 o 15 9 0 58.64 72.00 41.19 o 16 9 0 4.24 16.76 53.59 o 0 10 0 964.49 953.34 20.79 o 1 10 0 4689.94 4684.67 28.88 o 2 10 0 79.01 72.98 12.75 o 3 10 0 153.15 158.24 11.37 o 4 10 0 1700.42 2057.51 19.04 o 5 10 0 13.23 1.43 2.27 o 6 10 0 381.16 449.67 19.06 o 7 10 0 873.35 856.12 21.46 o 8 10 0 77.34 96.17 19.54 o 9 10 0 510.24 484.05 23.25 o 10 10 0 1059.69 1149.77 27.79 o 11 10 0 27.05 27.55 25.94 o 12 10 0 324.16 298.10 30.22 o 13 10 0 888.67 819.26 29.99 o 14 10 0 46.08 5.94 14.04 o 15 10 0 35.25 0.00 10.76 o 16 10 0 2.02 0.00 43.49 o 1 11 0 2551.58 2859.61 24.85 o 2 11 0 28.95 32.90 14.05 o 3 11 0 164.22 168.37 13.98 o 4 11 0 14533.94 16307.52 68.78 o 5 11 0 1877.56 1942.13 26.38 o 6 11 0 7779.16 8718.19 60.52 o 7 11 0 6.75 0.00 16.31 o 8 11 0 1100.20 1031.78 24.65 o 9 11 0 2865.11 2702.15 34.66 o 10 11 0 423.77 435.85 31.07 o 11 11 0 8179.28 8800.64 67.64 o 12 11 0 57.20 33.05 24.77 o 13 11 0 50.85 19.39 10.77 o 14 11 0 9.45 0.00 17.65 o 15 11 0 84.90 73.19 36.32 o 16 11 0 4.29 0.00 34.48 o 0 12 0 1368.42 1681.50 28.17 o 1 12 0 1068.31 1101.70 18.87 o 2 12 0 0.53 0.00 11.94 o 3 12 0 79.31 46.67 15.30 o 4 12 0 64.06 33.97 17.89 o 5 12 0 22.23 0.00 9.44 o 6 12 0 228.88 180.16 19.79 o 7 12 0 0.43 0.00 13.78 o 8 12 0 4314.09 4462.62 42.12 o 9 12 0 121.75 92.51 22.35 o 10 12 0 540.28 497.24 33.25 o 11 12 0 618.14 619.56 36.92 o 12 12 0 369.07 438.20 36.89 o 13 12 0 28.29 0.00 12.02 o 14 12 0 91.13 74.28 35.30 o 15 12 0 1187.64 1314.70 54.10 o 1 13 0 9.13 37.07 15.01 o 2 13 0 657.60 637.33 18.69 o 3 13 0 81.72 87.17 16.09 o 4 13 0 352.24 273.03 20.82 o 5 13 0 238.61 197.25 19.11 o 6 13 0 265.78 185.89 22.33 o 7 13 0 11.15 0.00 14.07 o 8 13 0 122.00 154.57 21.47 o 9 13 0 109.93 34.81 17.94 o 10 13 0 616.14 645.81 34.36 o 11 13 0 0.65 0.00 13.87 o 12 13 0 283.41 249.88 35.36 o 13 13 0 21.90 2.71 22.83 o 14 13 0 364.39 375.65 39.63 o 15 13 0 0.26 0.00 32.70 o 0 14 0 2867.86 2860.50 44.40 o 1 14 0 422.13 447.49 18.85 o 2 14 0 5803.39 6083.26 39.48 o 3 14 0 190.71 193.74 21.19 o 4 14 0 1044.65 1162.49 25.52 o 5 14 0 136.13 131.60 20.18 o 6 14 0 1169.46 1363.95 28.60 o 7 14 0 1.74 0.00 13.98 o 8 14 0 1396.80 1474.10 30.41 o 9 14 0 1580.30 1634.46 32.42 o 10 14 0 3.82 0.00 19.60 o 11 14 0 1014.54 1080.49 37.95 o 12 14 0 317.38 250.51 38.59 o 13 14 0 806.99 844.89 40.06 o 14 14 0 712.90 874.78 44.96 o 1 15 0 0.75 1.41 6.60 o 2 15 0 8.81 34.61 20.21 o 3 15 0 31.10 0.00 16.05 o 4 15 0 409.49 378.33 23.75 o 5 15 0 283.82 250.78 23.94 o 6 15 0 1755.20 1913.54 32.51 o 7 15 0 439.76 372.66 27.71 o 8 15 0 26.03 0.00 14.76 o 9 15 0 538.32 541.30 30.54 o 10 15 0 26.83 0.00 9.34 o 11 15 0 125.57 157.20 33.68 o 12 15 0 240.40 192.42 42.86 o 13 15 0 170.55 147.96 38.12 o 14 15 0 89.38 110.24 46.11 o 0 16 0 2217.44 2335.80 46.20 o 1 16 0 1018.52 1033.43 26.20 o 2 16 0 231.24 300.11 28.30 o 3 16 0 689.71 688.18 27.56 o 4 16 0 0.12 0.00 15.79 o 5 16 0 480.49 513.47 27.23 o 6 16 0 417.49 349.17 27.68 o 7 16 0 336.40 302.84 29.71 o 8 16 0 967.56 959.64 32.20 o 9 16 0 898.50 950.23 32.36 o 10 16 0 0.31 0.00 25.97 o 11 16 0 402.33 456.16 42.17 o 12 16 0 15.58 0.00 36.30 o 13 16 0 0.09 0.00 19.08 o 1 17 0 237.00 199.00 28.05 o 2 17 0 3563.05 3881.38 52.32 o 3 17 0 406.11 431.84 29.55 o 4 17 0 4.13 0.00 8.41 o 5 17 0 11.09 4.17 17.31 o 6 17 0 976.59 998.06 30.45 o 7 17 0 1090.92 1221.16 33.07 o 8 17 0 115.40 122.29 29.43 o 9 17 0 659.18 625.31 42.81 o 10 17 0 7.03 0.00 20.41 o 11 17 0 0.78 0.00 21.74 o 12 17 0 15.18 0.00 26.26 o 0 18 0 792.86 880.48 47.48 o 1 18 0 36.25 31.04 45.59 o 2 18 0 6406.41 7184.26 70.09 o 3 18 0 8.74 5.70 25.24 o 4 18 0 174.70 183.91 28.35 o 5 18 0 33.06 10.38 20.13 o 6 18 0 4.03 20.28 29.90 o 7 18 0 118.41 103.66 28.34 o 8 18 0 1876.08 1943.50 39.67 o 9 18 0 12.94 0.00 20.00 o 10 18 0 227.49 178.50 42.69 o 11 18 0 1.56 0.00 9.63 o 12 18 0 9.48 0.00 37.14 o 1 19 0 689.13 791.61 40.35 o 2 19 0 72.30 127.29 36.30 o 3 19 0 172.10 167.33 28.51 o 4 19 0 862.45 914.16 32.53 o 5 19 0 358.58 336.72 32.05 o 6 19 0 2022.98 2221.99 39.99 o 7 19 0 47.00 7.15 22.48 o 8 19 0 270.57 291.85 33.23 o 9 19 0 2.07 0.00 10.45 o 10 19 0 225.65 146.57 44.36 o 11 19 0 202.02 233.25 48.23 o 0 20 0 3439.79 3772.41 121.02 o 1 20 0 698.40 714.18 42.37 o 2 20 0 70.76 32.53 18.14 o 3 20 0 152.52 152.11 36.85 o 4 20 0 521.09 466.97 35.79 o 5 20 0 97.22 78.01 30.43 o 6 20 0 922.73 1073.80 39.42 o 7 20 0 1498.20 1633.78 40.53 o 8 20 0 567.65 598.04 43.28 o 9 20 0 5.10 0.00 17.46 o 10 20 0 24.09 0.00 33.13 o 1 21 0 18.26 25.07 29.34 o 2 21 0 107.72 66.99 36.24 o 3 21 0 107.99 73.94 41.24 o 4 21 0 83.12 132.46 34.23 o 5 21 0 12.57 0.00 16.02 o 6 21 0 7.08 0.00 10.11 o 7 21 0 67.65 31.59 37.23 o 8 21 0 121.56 134.06 38.11 o 0 22 0 1811.37 1898.67 98.82 o 1 22 0 77.95 88.29 62.67 o 2 22 0 213.35 195.32 40.97 o 3 22 0 229.35 243.16 48.44 o 4 22 0 195.99 182.48 39.53 o 5 22 0 136.17 107.50 41.06 o 6 22 0 266.43 372.66 44.84 o 7 22 0 96.09 72.65 44.02 o 1 23 0 3.68 0.00 9.01 o 2 23 0 100.20 149.33 43.22 o 3 23 0 384.85 385.46 53.74 o 4 23 0 23.21 7.39 30.40 o 5 23 0 6.81 0.00 29.15 o 0 24 0 863.45 1058.98 112.10 o 1 24 0 473.10 577.20 63.97 o -18 1 1 0.16 10.20 82.38 o -17 1 1 26.98 29.94 68.24 o -16 1 1 1194.12 1079.05 52.22 o -15 1 1 0.01 0.00 19.23 o -14 1 1 0.38 0.00 16.15 o -13 1 1 651.10 620.85 37.44 o -12 1 1 5.50 15.89 23.55 o -11 1 1 116.53 78.37 25.09 o -10 1 1 335.44 386.42 21.64 o -9 1 1 209.92 281.25 11.19 o -8 1 1 12326.53 12753.59 29.09 o -7 1 1 1964.44 2003.67 13.02 o -6 1 1 1380.03 1345.86 11.23 o -5 1 1 1017.57 873.36 8.81 o -4 1 1 9.60 6.82 6.35 o -3 1 1 16220.55 16894.68 65.18 o -2 1 1 1428.75 724.35 22.11 o 2 1 1 883.84 792.67 14.81 o 3 1 1 45571.56 46930.14 142.68 o 4 1 1 1667.98 1687.14 10.39 o 5 1 1 19644.29 21265.63 47.60 o 6 1 1 0.04 0.00 2.25 o 7 1 1 1605.18 1802.63 13.48 o 8 1 1 108.83 89.39 9.27 o 9 1 1 2152.50 2531.16 17.48 o 10 1 1 0.02 2.31 4.76 o 11 1 1 134.90 120.97 28.50 o 12 1 1 185.48 161.13 30.97 o 13 1 1 108.17 115.09 38.97 o 14 1 1 2770.64 2538.81 64.86 o 15 1 1 185.28 182.37 47.01 o 16 1 1 698.95 798.04 51.47 o 17 1 1 7.79 0.00 26.66 o 18 1 1 97.32 131.21 61.64 o -18 2 1 239.32 227.36 55.41 o -17 2 1 106.54 79.16 46.06 o -16 2 1 258.21 242.14 45.70 o -15 2 1 358.26 331.36 54.42 o -14 2 1 1598.23 1627.15 54.09 o -13 2 1 425.65 397.87 38.82 o -12 2 1 131.38 101.87 33.01 o -11 2 1 687.51 670.31 18.81 o -10 2 1 163.91 123.80 17.99 o -9 2 1 48.49 13.32 11.54 o -8 2 1 1109.28 1134.92 10.60 o -7 2 1 25069.47 26925.57 101.02 o -6 2 1 5174.18 5498.02 24.88 o -5 2 1 16908.49 17764.89 41.69 o -4 2 1 6018.63 5737.74 28.49 o -3 2 1 12536.41 13231.29 27.52 o -2 2 1 804.38 634.74 12.52 o 2 2 1 23.09 21.39 5.61 o 3 2 1 7452.09 7241.34 22.67 o 4 2 1 510.04 493.53 7.36 o 5 2 1 9592.57 10254.61 23.55 o 6 2 1 2344.22 2229.36 12.98 o 7 2 1 9822.01 10516.88 37.12 o 8 2 1 3391.60 3316.03 18.20 o 9 2 1 270.71 309.78 13.84 o 10 2 1 1484.45 1564.11 22.52 o 11 2 1 210.01 172.27 18.61 o 12 2 1 1427.76 1456.32 47.26 o 13 2 1 808.42 754.54 45.82 o 14 2 1 150.94 165.59 44.33 o 15 2 1 428.43 442.77 50.01 o 16 2 1 487.33 571.54 63.32 o 17 2 1 42.57 22.20 31.24 o -18 3 1 18.31 0.00 39.25 o -17 3 1 0.27 0.00 40.64 o -16 3 1 706.45 830.63 54.71 o -15 3 1 647.19 713.05 47.21 o -14 3 1 2166.18 2340.92 134.49 o -13 3 1 65.33 97.97 31.11 o -12 3 1 275.76 215.25 34.20 o -11 3 1 461.86 443.46 24.76 o -10 3 1 1235.67 1293.45 22.71 o -9 3 1 2798.95 2986.12 26.76 o -8 3 1 859.13 974.44 17.17 o -7 3 1 1445.33 1208.33 9.54 o -6 3 1 913.79 1012.90 12.76 o -5 3 1 937.88 1058.51 11.84 o -4 3 1 1704.04 1580.06 12.88 o -3 3 1 284.75 454.98 9.04 o -2 3 1 123.61 109.66 9.14 o -1 3 1 11117.14 11672.72 137.46 o 0 3 1 566.18 531.57 11.28 o 1 3 1 12033.28 12574.08 48.16 o 2 3 1 1353.95 1334.82 10.02 o 3 3 1 72314.37 74023.20 203.65 o 4 3 1 1011.40 898.62 9.33 o 5 3 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