#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:32:10 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181063 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/43/2214388.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_2214388_Fobs loop_ _publ_author_name 'Yang, Rui-Qing' 'Xie, Yong-Rong' _publ_section_title ; A monoclinic polymorph of hypoxanthine ; _journal_coeditor_code SG2177 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3309 _journal_volume 63 _journal_year 2007 _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 107.469 _cell_angle_gamma 90.000 _cell_length_a 3.6725 _cell_length_b 17.9600 _cell_length_c 9.0100 _exptl_crystal_F_000 280.00 _reflns_d_resolution_high 0.8110 _cod_data_source_file sg2177Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 1 in P2(1)/n P21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 142.39 _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 1 0 0 1865.15 1874.92 22.35 o 2 0 0 439.42 428.18 5.17 o 3 0 0 130.92 132.41 3.04 o 4 0 0 4.61 3.67 0.82 o 1 1 0 59.76 66.57 0.76 o 2 1 0 18.81 19.79 0.26 o 3 1 0 40.43 43.53 0.94 o 4 1 0 12.75 12.93 0.70 o 0 2 0 80.11 88.53 1.64 o 1 2 0 221.86 216.77 3.61 o 2 2 0 5.40 5.11 0.16 o 3 2 0 12.07 12.07 0.40 o 4 2 0 6.52 6.40 0.61 o 1 3 0 287.23 302.70 3.15 o 2 3 0 19.59 19.58 0.30 o 3 3 0 3.31 3.98 0.48 o 4 3 0 4.72 5.87 1.03 o 0 4 0 378.12 323.21 3.88 o 1 4 0 1357.89 1350.36 13.80 o 2 4 0 43.39 38.88 0.54 o 3 4 0 4.69 5.22 0.34 o 4 4 0 0.42 0.94 0.55 o 1 5 0 5.78 6.80 0.17 o 2 5 0 1.57 2.07 0.18 o 3 5 0 18.02 17.25 0.51 o 4 5 0 43.97 47.80 1.23 o 0 6 0 1652.40 1932.16 23.01 o 1 6 0 997.08 1127.10 10.56 o 2 6 0 44.86 45.30 0.62 o 3 6 0 83.38 79.29 1.16 o 4 6 0 45.90 53.98 1.31 o 1 7 0 6.23 7.20 0.24 o 2 7 0 7.13 7.98 0.28 o 3 7 0 0.00 0.20 0.27 o 4 7 0 86.89 95.75 2.38 o 0 8 0 412.16 426.77 7.07 o 1 8 0 31.50 30.53 0.65 o 2 8 0 12.95 12.13 0.32 o 3 8 0 7.96 7.25 0.62 o 4 8 0 0.35 0.98 0.51 o 1 9 0 468.47 502.64 4.75 o 2 9 0 1.69 2.60 0.21 o 3 9 0 39.11 37.43 0.68 o 0 10 0 4.25 1.75 0.81 o 1 10 0 674.27 720.87 6.76 o 2 10 0 0.25 0.61 0.19 o 3 10 0 8.60 8.46 0.46 o 1 11 0 24.52 23.65 0.43 o 2 11 0 14.36 14.06 0.33 o 3 11 0 1.54 1.33 0.30 o 0 12 0 235.18 243.38 4.66 o 1 12 0 65.80 65.92 1.06 o 2 12 0 9.05 8.16 0.34 o 3 12 0 14.60 14.65 0.66 o 1 13 0 105.68 107.56 1.26 o 2 13 0 41.83 39.77 0.80 o 3 13 0 4.96 5.71 0.42 o 0 14 0 24.82 27.65 0.56 o 1 14 0 21.70 19.35 0.50 o 2 14 0 10.77 12.10 0.40 o 3 14 0 2.17 2.11 0.40 o 1 15 0 76.53 74.28 0.96 o 2 15 0 29.79 27.66 0.68 o 3 15 0 6.81 6.04 0.47 o 0 16 0 1163.15 1138.51 17.17 o 1 16 0 22.10 21.76 0.50 o 2 16 0 22.09 17.82 0.49 o 1 17 0 33.15 27.89 0.57 o 2 17 0 0.83 0.71 0.34 o 0 18 0 38.14 41.77 1.57 o 1 18 0 8.00 7.86 0.63 o 2 18 0 0.08 0.48 0.43 o 1 19 0 0.03 0.00 0.50 o 2 19 0 0.15 0.00 0.61 o 0 20 0 1.99 0.75 0.74 o 1 20 0 34.06 35.33 3.09 o 1 21 0 0.70 1.72 0.88 o -4 1 1 4.61 4.66 0.57 o -3 1 1 20.87 23.30 0.67 o -2 1 1 183.13 174.41 1.70 o -1 1 1 1495.33 1476.60 15.09 o 0 1 1 111.70 112.05 1.61 o 1 1 1 354.83 328.78 3.30 o 2 1 1 19.77 15.41 0.30 o 3 1 1 7.93 8.57 0.46 o 4 1 1 10.91 10.70 0.69 o -4 2 1 1.25 1.46 0.52 o -3 2 1 101.37 103.87 2.13 o -2 2 1 0.86 1.14 0.12 o -1 2 1 3388.15 3820.70 45.49 o 0 2 1 5428.75 4379.13 87.66 o 1 2 1 301.35 269.83 2.67 o 2 2 1 780.27 780.47 11.06 o 3 2 1 0.38 0.28 0.33 o 4 2 1 28.19 29.16 1.02 o -4 3 1 9.35 9.39 0.64 o -3 3 1 62.38 62.68 0.96 o -2 3 1 81.16 67.29 1.02 o -1 3 1 270.99 265.01 2.76 o 0 3 1 8.63 6.51 0.22 o 1 3 1 68.45 55.49 1.24 o 2 3 1 14.05 12.55 0.30 o 3 3 1 3.35 3.48 0.31 o 4 3 1 0.00 0.23 0.56 o -4 4 1 4.10 4.09 0.57 o -3 4 1 10.88 12.07 0.41 o -2 4 1 0.07 0.37 0.20 o -1 4 1 43.32 44.76 0.68 o 0 4 1 90.90 71.66 1.33 o 1 4 1 16.23 14.36 0.26 o 2 4 1 16.75 18.54 0.36 o 3 4 1 87.03 85.45 1.23 o 4 4 1 9.40 9.91 0.71 o -4 5 1 32.38 34.45 1.74 o -3 5 1 72.38 73.76 1.26 o -2 5 1 79.77 77.03 0.92 o -1 5 1 234.44 210.97 2.00 o 0 5 1 831.03 811.34 7.57 o 1 5 1 462.07 452.68 4.27 o 2 5 1 76.85 72.15 0.88 o 3 5 1 14.60 14.69 0.46 o 4 5 1 0.07 0.00 0.57 o -4 6 1 18.03 20.70 1.02 o -3 6 1 19.85 21.37 0.49 o -2 6 1 1.21 0.84 0.17 o -1 6 1 490.75 469.05 4.35 o 0 6 1 389.50 388.00 4.80 o 1 6 1 177.23 181.34 2.44 o 2 6 1 230.64 235.01 2.53 o 3 6 1 69.40 70.59 1.56 o 4 6 1 4.62 6.27 0.67 o -4 7 1 33.98 37.41 1.00 o -3 7 1 9.55 11.01 0.37 o -2 7 1 429.77 425.97 4.47 o -1 7 1 2.83 1.72 0.14 o 0 7 1 1.68 3.13 0.10 o 1 7 1 123.07 127.59 1.26 o 2 7 1 36.22 36.95 0.64 o 3 7 1 48.92 47.66 0.85 o -4 8 1 53.08 59.87 1.13 o -3 8 1 3.46 3.90 0.31 o -2 8 1 213.59 241.28 2.34 o -1 8 1 149.91 154.43 1.67 o 0 8 1 351.82 371.53 3.29 o 1 8 1 1432.29 1639.84 17.78 o 2 8 1 115.51 120.63 1.40 o 3 8 1 368.25 375.43 4.04 o -4 9 1 5.42 6.51 0.96 o -3 9 1 64.06 66.58 1.11 o -2 9 1 273.39 277.66 2.68 o -1 9 1 125.68 117.44 1.61 o 0 9 1 120.71 109.05 0.99 o 1 9 1 123.82 119.72 1.61 o 2 9 1 36.69 35.36 0.90 o 3 9 1 3.05 3.15 0.38 o -3 10 1 1.47 1.75 0.29 o -2 10 1 10.39 10.99 0.34 o -1 10 1 137.38 141.00 1.56 o 0 10 1 210.89 221.35 1.93 o 1 10 1 4.15 3.16 0.27 o 2 10 1 120.79 121.13 1.27 o 3 10 1 82.16 82.86 1.26 o -3 11 1 74.26 80.24 0.99 o -2 11 1 10.11 9.63 0.34 o -1 11 1 27.78 24.98 0.44 o 0 11 1 176.27 175.97 1.57 o 1 11 1 111.82 110.97 1.75 o 2 11 1 84.23 82.70 0.94 o 3 11 1 24.69 24.65 0.73 o -3 12 1 0.42 1.06 0.30 o -2 12 1 15.26 15.36 0.39 o -1 12 1 4.74 5.56 0.24 o 0 12 1 1.48 3.20 0.16 o 1 12 1 105.55 100.72 1.19 o 2 12 1 53.60 52.09 0.68 o 3 12 1 21.61 21.41 0.85 o -3 13 1 50.50 52.95 0.78 o -2 13 1 55.84 53.57 0.99 o -1 13 1 6.49 6.88 0.24 o 0 13 1 41.33 41.19 0.48 o 1 13 1 0.98 0.77 0.21 o 2 13 1 6.44 6.10 0.46 o 3 13 1 11.83 11.72 0.44 o -3 14 1 29.68 34.44 0.75 o -2 14 1 33.84 31.28 0.60 o -1 14 1 202.38 205.91 2.06 o 0 14 1 372.60 361.75 3.14 o 1 14 1 85.70 76.46 0.98 o 2 14 1 250.67 240.85 2.68 o 3 14 1 0.34 0.34 0.49 o -3 15 1 26.92 28.63 0.95 o -2 15 1 0.60 1.07 0.29 o -1 15 1 265.30 255.61 2.78 o 0 15 1 246.51 226.97 2.25 o 1 15 1 47.20 38.19 0.75 o 2 15 1 2.17 2.40 0.39 o 3 15 1 21.70 23.09 0.77 o -3 16 1 0.05 0.00 0.52 o -2 16 1 56.70 57.26 1.03 o -1 16 1 81.10 76.93 1.18 o 0 16 1 12.99 13.33 0.38 o 1 16 1 22.51 23.66 0.62 o 2 16 1 17.00 16.83 0.69 o -2 17 1 3.25 3.39 0.43 o -1 17 1 22.68 23.98 0.63 o 0 17 1 17.44 14.33 0.49 o 1 17 1 92.93 93.42 1.56 o 2 17 1 6.98 6.80 0.49 o -2 18 1 18.90 19.52 0.79 o -1 18 1 78.76 78.66 2.03 o 0 18 1 73.50 70.36 1.19 o 1 18 1 17.83 19.94 0.65 o 2 18 1 2.01 0.88 0.46 o -2 19 1 5.53 5.98 0.82 o -1 19 1 23.13 24.39 0.70 o 0 19 1 1.61 1.79 0.39 o 1 19 1 8.32 8.39 0.49 o 2 19 1 1.14 1.12 0.50 o -1 20 1 0.04 0.13 0.77 o 0 20 1 2.06 2.59 0.45 o 1 20 1 23.49 25.65 0.76 o -1 21 1 17.59 21.71 1.34 o 0 21 1 64.58 76.38 2.51 o 1 21 1 0.07 0.18 0.62 o 0 22 1 7.35 5.92 1.08 o -4 0 2 6.83 7.99 0.87 o -3 0 2 22.51 21.69 0.93 o -2 0 2 159.67 155.07 2.45 o -1 0 2 20275.50 19244.61 383.24 o 0 0 2 516.44 512.40 7.21 o 1 0 2 1233.01 1283.58 23.59 o 2 0 2 524.90 560.46 7.98 o 3 0 2 4.04 5.84 0.63 o 4 0 2 3.14 2.51 0.89 o -4 1 2 20.50 23.80 0.87 o -3 1 2 42.95 42.11 0.90 o -2 1 2 370.11 360.87 4.42 o -1 1 2 5852.25 6635.14 199.71 o 0 1 2 744.21 742.83 8.24 o 1 1 2 181.35 178.96 1.84 o 2 1 2 30.69 31.83 0.47 o 3 1 2 12.23 10.26 0.51 o 4 1 2 0.57 1.09 0.61 o -4 2 2 5.75 5.84 0.58 o -3 2 2 0.55 0.33 0.60 o -2 2 2 36.38 35.63 0.58 o -1 2 2 454.50 393.48 7.53 o 0 2 2 204.45 241.10 3.44 o 1 2 2 13.63 17.84 0.58 o 2 2 2 25.41 25.62 0.41 o 3 2 2 110.69 112.29 1.92 o -4 3 2 0.54 0.36 0.51 o -3 3 2 0.26 0.10 0.31 o -2 3 2 179.58 171.48 2.18 o -1 3 2 267.15 234.10 2.80 o 0 3 2 17.82 11.75 0.66 o 1 3 2 44.44 59.53 0.96 o 2 3 2 9.41 10.08 0.31 o 3 3 2 4.44 5.68 0.45 o -4 4 2 5.16 5.30 0.57 o -3 4 2 1.76 1.17 0.29 o -2 4 2 121.50 109.14 1.53 o -1 4 2 0.87 2.53 0.11 o 0 4 2 1753.02 1933.08 27.20 o 1 4 2 115.75 129.45 1.36 o 2 4 2 9.08 8.16 0.49 o 3 4 2 23.11 20.28 0.57 o -4 5 2 9.73 10.11 0.66 o -3 5 2 6.06 5.34 0.34 o -2 5 2 3.36 3.11 0.15 o -1 5 2 445.65 423.86 4.38 o 0 5 2 3.03 1.07 0.15 o 1 5 2 126.69 133.81 1.41 o 2 5 2 0.02 0.00 0.20 o 3 5 2 4.50 4.19 0.36 o -4 6 2 4.26 4.41 0.58 o -3 6 2 8.43 10.00 0.40 o -2 6 2 298.04 300.20 3.18 o -1 6 2 369.87 392.57 4.06 o 0 6 2 1390.52 1556.18 21.84 o 1 6 2 28.39 31.68 0.68 o 2 6 2 271.71 265.18 3.20 o 3 6 2 382.39 392.02 4.73 o -4 7 2 8.39 8.16 1.41 o -3 7 2 14.06 13.64 0.40 o -2 7 2 20.57 22.17 0.39 o -1 7 2 167.99 174.08 1.85 o 0 7 2 0.82 0.94 0.17 o 1 7 2 1.20 0.21 0.11 o 2 7 2 101.44 96.11 1.16 o 3 7 2 80.95 79.65 1.22 o -4 8 2 4.87 4.42 0.66 o -3 8 2 3.93 3.72 0.32 o -2 8 2 14.40 14.72 0.33 o -1 8 2 94.05 93.93 0.94 o 0 8 2 182.57 203.05 2.15 o 1 8 2 9.80 9.69 0.25 o 2 8 2 4.80 4.20 0.28 o 3 8 2 0.31 0.21 0.35 o -4 9 2 9.85 10.30 1.08 o -3 9 2 9.36 9.07 0.34 o -2 9 2 267.11 268.32 2.59 o -1 9 2 67.15 71.29 1.04 o 0 9 2 25.69 30.83 0.40 o 1 9 2 27.75 23.03 0.32 o 2 9 2 47.79 46.81 1.06 o 3 9 2 58.77 60.59 1.04 o -4 10 2 0.56 0.60 0.48 o -3 10 2 1.67 1.86 0.28 o -2 10 2 56.33 60.66 0.82 o -1 10 2 20.69 15.37 0.29 o 0 10 2 1267.83 1392.29 12.99 o 1 10 2 1.35 3.18 0.20 o 2 10 2 78.51 74.54 1.33 o 3 10 2 56.38 61.15 1.24 o -3 11 2 1.19 0.78 0.29 o -2 11 2 10.86 11.29 0.34 o -1 11 2 41.95 45.46 0.54 o 0 11 2 10.05 12.53 0.38 o 1 11 2 5.30 5.84 0.38 o 2 11 2 0.58 0.54 0.21 o 3 11 2 29.34 30.44 0.77 o -3 12 2 25.90 25.65 0.55 o -2 12 2 83.86 87.47 1.11 o -1 12 2 109.47 112.54 1.52 o 0 12 2 11.04 11.42 0.36 o 1 12 2 5.58 7.34 0.27 o 2 12 2 23.68 20.45 0.60 o 3 12 2 18.17 16.77 1.34 o -3 13 2 1.84 2.40 0.45 o -2 13 2 13.26 13.54 0.39 o -1 13 2 12.78 14.12 0.44 o 0 13 2 73.40 73.45 0.95 o 1 13 2 31.63 26.86 0.61 o 2 13 2 69.05 67.83 2.19 o 3 13 2 0.23 0.02 0.55 o -3 14 2 4.23 3.56 0.49 o -2 14 2 63.34 62.67 1.85 o -1 14 2 45.25 45.35 0.80 o 0 14 2 30.05 31.13 0.55 o 1 14 2 77.20 76.83 1.25 o 2 14 2 0.18 0.07 0.35 o 3 14 2 4.76 5.93 0.68 o -3 15 2 19.95 19.89 0.76 o -2 15 2 0.00 0.00 0.35 o -1 15 2 144.45 136.03 2.59 o 0 15 2 113.98 107.02 1.32 o 1 15 2 1.56 1.71 0.33 o 2 15 2 5.49 4.95 0.44 o -3 16 2 0.27 0.09 0.50 o -2 16 2 16.72 18.63 0.59 o -1 16 2 610.61 610.50 9.37 o 0 16 2 0.27 0.00 0.26 o 1 16 2 49.19 36.15 0.90 o 2 16 2 102.77 90.70 3.04 o -2 17 2 37.07 37.72 0.86 o -1 17 2 41.24 39.09 1.00 o 0 17 2 18.82 16.94 0.58 o 1 17 2 25.14 21.39 0.88 o 2 17 2 0.91 0.35 0.44 o -2 18 2 23.52 22.77 0.69 o -1 18 2 48.31 51.41 1.21 o 0 18 2 0.49 1.27 0.37 o 1 18 2 0.70 0.35 0.39 o 2 18 2 1.59 1.48 0.50 o -2 19 2 0.00 0.00 0.56 o -1 19 2 0.00 0.14 0.47 o 0 19 2 0.85 1.27 0.47 o 1 19 2 0.19 0.57 0.42 o -1 20 2 0.00 0.26 0.53 o 0 20 2 26.21 23.20 1.20 o 1 20 2 10.06 10.97 0.83 o -1 21 2 5.27 5.51 0.66 o 0 21 2 1.08 1.48 0.76 o -4 1 3 15.13 13.36 0.67 o -3 1 3 16.09 14.85 0.53 o -2 1 3 931.10 921.73 13.08 o -1 1 3 108.77 104.38 1.29 o 0 1 3 31.98 32.17 0.39 o 1 1 3 505.89 522.69 5.24 o 2 1 3 7.97 7.59 0.25 o 3 1 3 6.00 5.19 0.68 o -4 2 3 0.23 0.57 0.51 o -3 2 3 6.97 7.13 0.42 o -2 2 3 285.60 300.21 4.38 o -1 2 3 874.66 859.31 12.14 o 0 2 3 379.61 358.80 3.60 o 1 2 3 972.61 1056.91 10.50 o 2 2 3 11.26 9.02 0.35 o 3 2 3 128.91 120.95 2.06 o -4 3 3 10.55 10.77 0.66 o -3 3 3 2.48 2.21 0.32 o -2 3 3 240.07 247.20 3.08 o -1 3 3 119.07 122.51 1.48 o 0 3 3 20.12 23.25 0.39 o 1 3 3 191.79 215.67 2.22 o 2 3 3 14.55 14.34 0.42 o 3 3 3 1.14 0.73 0.40 o -4 4 3 19.53 23.14 1.36 o -3 4 3 1.27 1.18 0.29 o -2 4 3 72.09 77.91 1.35 o -1 4 3 134.02 113.61 1.38 o 0 4 3 29.25 31.04 0.72 o 1 4 3 8.29 9.53 0.22 o 2 4 3 187.05 191.15 2.37 o 3 4 3 54.64 52.02 1.43 o -4 5 3 4.48 5.22 0.81 o -3 5 3 36.14 36.51 0.72 o -2 5 3 12.03 12.22 0.27 o -1 5 3 407.37 411.81 4.78 o 0 5 3 816.83 861.96 12.15 o 1 5 3 17.75 24.44 0.56 o 2 5 3 27.47 30.48 0.59 o 3 5 3 5.30 4.71 0.40 o -4 6 3 0.39 0.59 0.55 o -3 6 3 20.96 20.60 0.98 o -2 6 3 99.06 94.92 1.39 o -1 6 3 47.67 48.39 1.00 o 0 6 3 14.01 16.18 0.67 o 1 6 3 142.48 149.55 1.58 o 2 6 3 105.63 111.10 1.48 o 3 6 3 27.56 26.54 1.55 o -4 7 3 2.08 2.97 0.59 o -3 7 3 109.38 108.56 1.35 o -2 7 3 9.06 8.05 0.26 o -1 7 3 11.29 10.91 0.26 o 0 7 3 245.79 262.87 3.83 o 1 7 3 531.29 566.59 6.60 o 2 7 3 2.69 2.72 0.28 o 3 7 3 0.43 0.93 0.37 o -4 8 3 5.48 5.85 0.50 o -3 8 3 0.04 0.92 0.27 o -2 8 3 64.22 64.77 0.97 o -1 8 3 256.87 266.19 2.80 o 0 8 3 956.14 1099.86 14.35 o 1 8 3 31.67 35.01 0.59 o 2 8 3 1138.91 1135.92 13.16 o 3 8 3 60.83 60.39 1.06 o -4 9 3 4.95 5.70 0.52 o -3 9 3 63.23 66.58 0.95 o -2 9 3 37.93 35.04 0.65 o -1 9 3 91.47 86.07 0.99 o 0 9 3 38.71 43.21 0.69 o 1 9 3 43.04 45.41 0.70 o 2 9 3 2.19 3.59 0.51 o 3 9 3 18.51 18.09 1.04 o -4 10 3 20.66 20.09 1.61 o -3 10 3 32.17 34.81 1.08 o -2 10 3 16.43 19.10 0.85 o -1 10 3 78.68 78.88 1.10 o 0 10 3 11.09 12.19 0.36 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