#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:52:24 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181305 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/83/2238349.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_2238349_Fobs loop_ _publ_author_name 'Ishikawa, Yoshinobu' 'Matsuo, Soichiro' _publ_section_title ; 2-Hydroxyisoquinoline-1,3(2H,4H)-dione ; _journal_coeditor_code GK2583 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1312 _journal_volume 69 _journal_year 2013 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 104.191 _cell_angle_gamma 90.000 _cell_length_a 12.3360 _cell_length_b 8.6659 _cell_length_c 7.0517 _exptl_crystal_F_000 368.00 _reflns_d_resolution_high 0.7692 _cod_data_source_file gk2583Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 2-hydroxyisoquinoline-1,3(2H,4H)-dione' _shelx_refln_list_code 4 _shelx_f_calc_maximum 87.43 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -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 4 0 0 5386.89 4868.88 23.15 o 6 0 0 3300.89 3500.35 9.16 o 12 0 0 389.19 353.03 2.96 o 14 0 0 106.64 111.59 1.45 o 1 1 0 1371.82 1259.33 3.91 o 2 1 0 378.70 357.91 1.41 o 3 1 0 332.57 321.82 1.33 o 4 1 0 590.46 608.65 3.33 o 5 1 0 182.10 153.30 1.73 o 6 1 0 251.02 260.95 1.68 o 8 1 0 118.84 121.24 0.92 o 9 1 0 23.44 30.61 0.47 o 10 1 0 44.76 55.54 0.90 o 11 1 0 227.24 208.21 2.07 o 12 1 0 259.87 224.00 1.40 o 13 1 0 10.25 6.60 0.87 o 14 1 0 32.40 24.49 0.65 o 15 1 0 6.72 7.50 0.43 o 0 2 0 1395.57 1317.91 3.41 o 1 2 0 252.02 269.97 1.58 o 2 2 0 790.01 754.72 4.25 o 3 2 0 211.91 205.26 2.18 o 4 2 0 21.78 25.27 0.29 o 5 2 0 1228.70 1221.15 9.54 o 6 2 0 3.16 4.12 0.22 o 7 2 0 1.99 0.92 0.20 o 8 2 0 28.24 30.42 0.87 o 9 2 0 91.03 95.04 0.81 o 10 2 0 28.32 28.23 0.52 o 11 2 0 0.60 0.82 0.36 o 12 2 0 0.68 0.27 0.45 o 13 2 0 3.27 2.98 0.37 o 14 2 0 3.87 4.43 0.39 o 15 2 0 63.87 60.86 1.15 o 1 3 0 770.01 791.99 3.27 o 3 3 0 1646.12 1699.24 5.81 o 4 3 0 1413.48 1504.96 11.52 o 5 3 0 6.02 4.28 0.64 o 6 3 0 0.20 1.48 0.61 o 7 3 0 170.81 151.79 1.11 o 8 3 0 94.50 86.16 0.67 o 9 3 0 442.76 433.57 3.15 o 10 3 0 1034.36 983.59 5.06 o 11 3 0 5.65 4.99 0.33 o 12 3 0 12.08 13.04 0.53 o 13 3 0 2.98 4.44 1.27 o 14 3 0 66.76 70.72 1.04 o 0 4 0 1356.71 1305.24 6.47 o 1 4 0 675.70 729.38 2.61 o 2 4 0 2707.24 2897.21 5.28 o 3 4 0 66.43 74.55 0.87 o 4 4 0 2390.73 2570.28 5.41 o 5 4 0 53.35 60.18 0.98 o 6 4 0 77.91 73.07 0.58 o 7 4 0 701.79 666.95 3.28 o 8 4 0 2238.85 2179.49 8.31 o 9 4 0 376.39 371.35 1.98 o 10 4 0 340.90 334.15 1.98 o 11 4 0 0.12 -0.15 0.53 o 12 4 0 133.20 141.86 1.58 o 13 4 0 26.04 33.08 0.77 o 14 4 0 21.76 17.41 0.66 o 2 5 0 8.86 11.50 0.32 o 3 5 0 29.88 32.57 0.42 o 4 5 0 162.13 177.44 0.95 o 5 5 0 531.10 551.48 2.91 o 6 5 0 0.78 1.67 0.25 o 7 5 0 22.95 26.44 0.48 o 8 5 0 396.51 393.77 2.62 o 9 5 0 151.52 149.33 0.97 o 10 5 0 294.81 295.04 2.46 o 11 5 0 174.45 179.39 1.17 o 12 5 0 25.92 27.13 0.79 o 13 5 0 46.19 48.29 0.81 o 0 6 0 183.78 198.71 3.39 o 1 6 0 38.42 38.67 1.33 o 3 6 0 26.17 27.58 0.45 o 4 6 0 77.83 81.53 0.94 o 5 6 0 45.68 47.09 0.56 o 6 6 0 173.38 174.91 0.97 o 7 6 0 82.70 78.83 0.73 o 8 6 0 81.55 83.21 0.78 o 9 6 0 203.05 201.67 1.17 o 10 6 0 3.78 4.35 0.40 o 11 6 0 1.11 2.49 0.49 o 12 6 0 0.29 0.42 0.53 o 13 6 0 21.96 25.89 0.74 o 1 7 0 1033.07 977.99 5.06 o 2 7 0 319.25 311.04 2.42 o 3 7 0 38.49 45.62 0.92 o 4 7 0 4.33 7.65 0.54 o 6 7 0 5.65 6.39 0.38 o 7 7 0 69.00 59.38 0.72 o 8 7 0 3.71 1.90 0.44 o 9 7 0 23.03 25.18 0.63 o 10 7 0 212.38 221.08 1.35 o 11 7 0 2.76 4.14 0.53 o 12 7 0 6.06 6.80 0.44 o 0 8 0 1615.29 1593.04 8.17 o 1 8 0 328.82 322.25 2.73 o 2 8 0 41.34 40.01 0.61 o 3 8 0 212.55 192.06 1.31 o 4 8 0 344.79 306.45 2.00 o 5 8 0 171.50 148.26 1.02 o 7 8 0 3.36 3.21 0.58 o 8 8 0 5.29 5.94 0.37 o 9 8 0 26.10 32.49 0.80 o 10 8 0 83.05 96.43 1.02 o 1 9 0 173.94 173.78 1.32 o 2 9 0 89.86 85.58 0.84 o 3 9 0 24.91 24.72 0.60 o 4 9 0 35.45 36.32 0.74 o 5 9 0 110.11 112.58 1.63 o 6 9 0 15.13 12.90 0.58 o 7 9 0 1.26 1.45 0.42 o 8 9 0 3.00 3.70 0.39 o 9 9 0 7.76 6.01 0.46 o 0 10 0 31.88 32.35 0.97 o 1 10 0 0.04 0.09 0.50 o 2 10 0 0.05 0.29 0.50 o 3 10 0 2.25 1.44 0.42 o 4 10 0 52.17 48.53 0.79 o 5 10 0 51.91 46.28 0.80 o 6 10 0 37.15 42.33 0.93 o 7 10 0 10.88 9.62 0.49 o 1 11 0 46.01 47.84 0.83 o 2 11 0 17.33 22.77 0.72 o 3 11 0 10.53 15.94 0.68 o -15 0 1 122.09 136.16 2.33 o -13 0 1 5.57 2.74 0.66 o -11 0 1 864.57 775.99 7.95 o -9 0 1 22.21 21.36 0.82 o -7 0 1 657.88 776.17 4.23 o -5 0 1 679.50 681.91 10.43 o -3 0 1 8.25 4.88 0.22 o -1 0 1 604.15 588.79 2.59 o 1 0 1 921.07 882.94 3.53 o 3 0 1 1378.47 1370.14 4.76 o 7 0 1 1.47 0.86 0.31 o 9 0 1 409.56 350.19 5.05 o 11 0 1 16.54 12.68 0.98 o 13 0 1 0.22 0.36 0.95 o 15 0 1 2.83 3.07 0.83 o -15 1 1 62.12 69.78 1.29 o -14 1 1 75.99 74.93 2.55 o -13 1 1 97.25 87.76 1.22 o -12 1 1 136.68 122.11 1.63 o -11 1 1 45.05 40.93 0.84 o -9 1 1 89.15 85.15 1.42 o -8 1 1 144.73 131.60 0.77 o -7 1 1 24.27 21.98 0.35 o -6 1 1 312.30 357.33 5.30 o -5 1 1 36.11 26.55 0.30 o -4 1 1 259.13 252.59 1.45 o -3 1 1 434.05 491.18 1.64 o -2 1 1 529.74 561.47 2.78 o -1 1 1 1194.24 1142.35 20.90 o 0 1 1 170.11 158.81 1.24 o 1 1 1 9.87 6.94 0.23 o 2 1 1 78.22 85.72 1.53 o 3 1 1 43.59 38.13 0.49 o 4 1 1 1846.28 1779.37 7.00 o 5 1 1 75.10 78.42 0.48 o 6 1 1 299.32 344.64 2.42 o 7 1 1 135.90 150.91 1.66 o 8 1 1 332.66 337.37 5.09 o 9 1 1 163.21 145.87 1.22 o 10 1 1 12.67 8.44 0.66 o 11 1 1 399.00 365.37 2.93 o 12 1 1 14.50 10.94 0.62 o 13 1 1 28.26 34.56 0.97 o 14 1 1 10.56 8.39 1.31 o -15 2 1 0.76 1.02 1.02 o -14 2 1 52.43 52.65 1.11 o -13 2 1 28.93 28.26 0.88 o -12 2 1 77.60 76.56 1.10 o -11 2 1 0.85 1.24 0.40 o -10 2 1 36.82 36.12 0.76 o -9 2 1 5.38 7.20 0.42 o -8 2 1 339.83 324.31 4.55 o -7 2 1 0.68 -0.26 0.36 o -6 2 1 1081.89 1114.18 9.05 o -5 2 1 29.48 38.20 0.49 o -4 2 1 749.50 782.84 4.44 o -2 2 1 522.05 514.12 3.28 o -1 2 1 46.45 42.13 0.28 o 0 2 1 135.34 155.20 1.19 o 1 2 1 57.18 63.73 0.39 o 2 2 1 459.81 481.39 1.79 o 3 2 1 473.59 456.94 2.41 o 4 2 1 183.49 184.60 1.09 o 5 2 1 48.45 48.38 0.42 o 6 2 1 58.38 62.01 0.59 o 7 2 1 18.75 17.48 0.50 o 8 2 1 934.05 907.71 5.40 o 9 2 1 457.33 415.98 5.30 o 10 2 1 47.16 51.26 1.19 o 11 2 1 113.17 102.38 1.23 o 12 2 1 186.47 186.87 1.64 o 13 2 1 24.65 29.83 0.96 o 14 2 1 73.52 83.39 1.36 o -15 3 1 28.90 35.61 1.36 o -14 3 1 208.81 227.21 4.57 o -13 3 1 25.98 28.87 1.56 o -12 3 1 1.89 1.64 0.44 o -11 3 1 267.48 257.56 3.93 o -10 3 1 770.58 759.52 6.17 o -9 3 1 1011.15 994.27 15.75 o -8 3 1 438.04 411.16 3.64 o -7 3 1 60.15 54.95 0.79 o -6 3 1 183.11 194.87 1.75 o -5 3 1 371.71 377.47 2.71 o -4 3 1 1.71 4.33 1.45 o -3 3 1 1573.20 1585.02 12.81 o -2 3 1 0.28 1.67 0.28 o -1 3 1 1077.34 1034.60 5.10 o 0 3 1 49.43 54.51 0.36 o 1 3 1 59.50 48.61 0.39 o 2 3 1 52.68 55.23 0.42 o 3 3 1 273.96 278.73 1.98 o 4 3 1 1177.10 1258.77 3.63 o 5 3 1 6.89 8.07 0.29 o 6 3 1 0.80 -0.28 0.28 o 7 3 1 234.58 226.04 1.51 o 8 3 1 1294.70 1261.22 7.44 o 9 3 1 527.86 523.51 5.66 o 10 3 1 234.82 235.48 1.94 o 11 3 1 1.52 4.94 2.07 o 12 3 1 45.09 50.27 4.41 o 13 3 1 26.02 24.20 0.93 o 14 3 1 85.43 89.62 1.43 o -14 4 1 2.53 2.93 0.56 o -13 4 1 0.20 -0.23 0.72 o -12 4 1 6.12 5.47 0.49 o -11 4 1 0.94 0.13 0.55 o -10 4 1 176.34 176.73 1.49 o -9 4 1 851.05 863.89 15.55 o -8 4 1 33.58 36.67 0.76 o -7 4 1 93.39 91.00 0.94 o -6 4 1 13.03 8.20 0.52 o -5 4 1 90.50 90.73 0.59 o -3 4 1 109.39 115.59 0.69 o -2 4 1 214.36 220.24 1.16 o -1 4 1 112.71 130.17 1.05 o 1 4 1 421.63 431.79 5.51 o 2 4 1 536.25 585.96 5.37 o 3 4 1 610.05 613.96 2.65 o 4 4 1 5.85 5.31 0.22 o 5 4 1 40.69 42.07 0.47 o 6 4 1 0.21 0.24 0.27 o 7 4 1 162.68 154.51 1.23 o 8 4 1 41.73 41.07 0.82 o 9 4 1 40.59 37.73 0.83 o 10 4 1 25.69 25.31 0.80 o 11 4 1 8.38 8.38 0.50 o 12 4 1 3.28 3.13 0.50 o 13 4 1 11.57 13.84 1.03 o 14 4 1 0.07 -0.62 0.82 o -14 5 1 48.68 52.24 2.10 o -13 5 1 10.63 11.80 0.60 o -12 5 1 74.37 79.80 1.24 o -11 5 1 0.96 2.01 0.44 o -10 5 1 0.23 0.51 0.49 o -9 5 1 36.09 35.41 2.36 o -8 5 1 141.22 143.18 1.28 o -7 5 1 14.85 12.89 0.59 o -6 5 1 19.05 18.30 0.84 o -5 5 1 12.23 11.43 0.37 o -4 5 1 171.24 161.61 0.84 o -3 5 1 1.68 1.57 0.21 o -2 5 1 467.86 483.61 5.19 o -1 5 1 14.75 18.46 0.35 o 0 5 1 72.53 74.82 0.53 o 1 5 1 25.69 25.30 0.37 o 2 5 1 167.49 160.08 1.11 o 3 5 1 67.94 70.76 0.70 o 4 5 1 237.03 211.14 0.98 o 5 5 1 37.42 37.80 0.71 o 6 5 1 48.69 50.02 1.12 o 7 5 1 204.72 206.77 2.18 o 8 5 1 200.39 199.75 1.54 o 9 5 1 35.45 33.52 0.87 o 10 5 1 0.44 -0.19 0.65 o 11 5 1 38.99 43.71 1.20 o 12 5 1 6.01 5.44 0.88 o 13 5 1 30.67 32.68 1.14 o -13 6 1 230.81 237.34 2.09 o -12 6 1 19.41 21.65 0.93 o 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434.36 5.13 o 3 7 1 4.75 5.80 0.40 o 4 7 1 25.98 24.13 0.85 o 5 7 1 165.58 133.39 1.61 o 7 7 1 169.18 144.30 1.44 o 9 7 1 20.45 19.38 0.84 o 10 7 1 10.08 12.59 0.60 o 11 7 1 82.39 102.02 3.03 o -11 8 1 48.12 54.10 1.23 o -10 8 1 0.25 0.19 0.74 o -9 8 1 0.47 0.63 0.57 o -8 8 1 96.99 80.13 1.24 o -7 8 1 16.10 11.20 0.77 o -6 8 1 20.44 13.78 1.29 o -5 8 1 13.01 12.29 0.72 o -4 8 1 23.96 22.65 0.79 o -3 8 1 25.30 22.50 0.79 o -2 8 1 391.39 391.52 2.43 o -1 8 1 181.55 178.02 1.49 o 0 8 1 354.30 344.57 2.28 o 1 8 1 62.63 63.88 1.01 o 2 8 1 127.06 122.78 2.73 o 3 8 1 78.85 75.82 1.08 o 4 8 1 9.67 8.71 0.47 o 5 8 1 2.88 2.74 0.46 o 6 8 1 10.68 9.55 0.51 o 7 8 1 0.50 1.12 0.67 o 8 8 1 92.32 92.29 1.34 o 9 8 1 7.86 7.24 0.85 o 10 8 1 1.77 0.63 0.98 o -9 9 1 7.50 7.82 1.27 o -8 9 1 25.72 24.26 1.38 o -7 9 1 16.95 15.47 1.01 o -6 9 1 19.16 21.43 0.87 o -5 9 1 0.02 0.15 0.66 o -4 9 1 3.61 4.45 0.50 o -3 9 1 32.72 33.71 0.92 o -2 9 1 43.01 42.45 1.16 o -1 9 1 0.44 0.79 0.52 o 0 9 1 30.36 27.64 1.03 o 1 9 1 0.10 0.20 0.64 o 2 9 1 4.61 5.08 0.49 o 3 9 1 25.82 25.05 0.86 o 4 9 1 21.62 21.91 0.87 o 5 9 1 2.45 2.34 0.52 o 6 9 1 0.14 1.05 0.59 o 7 9 1 50.78 56.51 2.14 o 8 9 1 16.94 12.95 0.72 o -7 10 1 1.11 1.30 0.80 o -6 10 1 3.80 3.29 0.57 o -5 10 1 49.39 50.14 1.16 o -4 10 1 0.02 0.05 1.58 o -3 10 1 0.05 -0.74 0.74 o -2 10 1 23.45 26.62 1.71 o -1 10 1 9.57 10.05 0.58 o 0 10 1 1.94 1.58 0.61 o 1 10 1 5.46 6.23 0.53 o 2 10 1 2.01 2.71 0.52 o 3 10 1 241.00 259.42 2.10 o 4 10 1 71.76 81.35 1.33 o 5 10 1 96.58 107.24 1.53 o 6 10 1 45.24 52.73 1.22 o -3 11 1 248.00 269.85 2.29 o -2 11 1 160.32 172.17 4.31 o -1 11 1 6.73 7.03 0.62 o 0 11 1 11.37 12.40 0.75 o 1 11 1 57.52 59.86 1.28 o 2 11 1 2.97 4.02 0.60 o -16 0 2 74.27 78.02 1.98 o -14 0 2 309.58 276.19 2.90 o -12 0 2 559.57 505.75 6.79 o -10 0 2 153.24 170.59 2.63 o -8 0 2 745.15 840.64 4.81 o -6 0 2 1749.26 1908.05 17.08 o -4 0 2 1593.16 1611.15 4.90 o 0 0 2 6411.28 3926.60 1336.90 o 2 0 2 61.03 46.59 0.47 o 4 0 2 66.50 51.12 0.59 o 8 0 2 1.10 0.38 0.69 o 10 0 2 379.52 364.55 4.06 o 12 0 2 152.00 148.49 2.19 o 14 0 2 37.23 33.11 1.53 o -15 1 2 103.64 107.08 1.49 o -14 1 2 40.10 33.93 0.97 o -13 1 2 83.01 76.44 2.35 o -12 1 2 69.50 70.02 1.05 o -11 1 2 29.60 23.39 0.72 o -10 1 2 1.90 2.77 0.36 o -9 1 2 111.43 117.23 1.38 o -8 1 2 44.47 55.61 0.60 o -6 1 2 1235.32 1252.00 4.53 o -5 1 2 4.76 4.26 0.18 o -4 1 2 83.53 84.46 1.60 o -2 1 2 7313.92 6695.13 66.64 o -1 1 2 7644.62 7028.50 125.69 o 1 1 2 88.57 91.57 2.09 o 2 1 2 100.47 96.20 0.81 o 3 1 2 389.35 387.54 2.30 o 4 1 2 1109.58 1135.09 3.74 o 5 1 2 1360.63 1403.54 4.04 o 6 1 2 433.60 493.96 2.61 o 7 1 2 73.37 60.65 0.57 o 8 1 2 0.92 0.85 0.41 o 9 1 2 13.24 17.47 1.36 o 10 1 2 128.09 113.79 1.80 o 11 1 2 84.45 75.94 2.66 o 12 1 2 84.69 77.89 1.20 o 13 1 2 2.18 2.69 0.56 o 14 1 2 56.95 57.60 1.23 o -15 2 2 0.99 1.86 0.80 o -14 2 2 0.15 0.93 0.56 o -13 2 2 0.75 -0.64 0.64 o -12 2 2 31.50 27.96 1.35 o -11 2 2 65.35 61.21 0.97 o -10 2 2 140.74 136.23 1.20 o -9 2 2 107.78 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