#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2216596.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_2216596_Fobs loop_ _publ_author_name 'Petrova, Rosica' 'Titorenkova, Rositsa' 'Shivachev, Boris' _publ_section_title ; Isoquinolin-1(2H)-one ; _journal_coeditor_code IS2239 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o4751 _journal_volume 63 _journal_year 2007 _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 111.745 _cell_angle_gamma 90.000 _cell_length_a 11.6138 _cell_length_b 5.2965 _cell_length_c 12.2946 _exptl_crystal_F_000 304.00 _reflns_d_resolution_high 0.7578 _[local]_cod_data_source_file is2239Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' lab in P 21/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 124.48 _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 2 0 0 3041.39 3123.56 13.55 o 4 0 0 794.41 857.77 9.87 o 6 0 0 1514.99 1627.74 17.03 o 8 0 0 37.06 40.56 3.31 o 10 0 0 20.59 12.33 2.39 o 12 0 0 5.13 2.12 2.05 o 14 0 0 3.27 1.96 3.34 o 1 1 0 0.17 0.64 0.41 o 2 1 0 277.22 273.37 19.34 o 3 1 0 50.75 49.00 2.23 o 4 1 0 14.83 13.48 0.89 o 5 1 0 22.47 25.19 1.67 o 6 1 0 389.78 401.90 34.85 o 7 1 0 0.18 0.54 1.12 o 8 1 0 0.03 -1.17 1.17 o 9 1 0 0.18 0.46 2.40 o 10 1 0 50.21 46.83 2.95 o 11 1 0 6.82 9.00 2.03 o 12 1 0 0.01 -0.28 1.49 o 13 1 0 2.03 -1.03 1.74 o 14 1 0 2.05 3.64 3.64 o 0 2 0 1685.44 1721.16 19.72 o 1 2 0 1.52 0.13 1.13 o 2 2 0 546.74 549.77 19.28 o 3 2 0 24.54 26.74 1.56 o 4 2 0 3.64 5.27 1.06 o 5 2 0 1.18 3.01 0.68 o 6 2 0 0.00 0.69 1.16 o 7 2 0 107.97 99.80 3.70 o 8 2 0 348.43 329.11 8.44 o 9 2 0 125.15 125.10 5.43 o 10 2 0 0.38 0.71 1.59 o 11 2 0 6.02 9.00 1.83 o 12 2 0 0.78 -0.36 1.78 o 13 2 0 18.44 21.72 4.53 o 1 3 0 1.47 1.64 1.63 o 2 3 0 105.12 97.92 3.19 o 3 3 0 118.03 120.12 3.61 o 4 3 0 27.63 28.35 3.48 o 5 3 0 17.14 17.34 1.47 o 6 3 0 218.61 208.59 6.05 o 7 3 0 149.17 147.13 4.87 o 8 3 0 1.63 0.30 1.62 o 9 3 0 109.78 111.47 4.85 o 10 3 0 1.74 -0.30 1.80 o 11 3 0 0.05 0.15 1.56 o 12 3 0 4.90 -1.59 3.71 o 0 4 0 8.30 5.87 1.14 o 1 4 0 3.19 3.58 1.17 o 2 4 0 50.42 48.09 4.91 o 3 4 0 1.57 2.65 1.22 o 4 4 0 102.23 98.35 4.09 o 5 4 0 5.02 5.37 1.31 o 6 4 0 0.12 0.64 1.31 o 7 4 0 5.00 3.78 1.61 o 8 4 0 2.48 4.28 1.76 o 9 4 0 71.00 68.31 6.45 o 10 4 0 26.48 27.08 2.49 o 11 4 0 1.22 5.38 3.23 o 1 5 0 4.16 3.69 1.21 o 2 5 0 14.67 19.22 1.86 o 3 5 0 0.10 0.97 1.25 o 4 5 0 7.22 5.37 1.46 o 5 5 0 1.35 -0.73 2.18 o 6 5 0 0.22 0.66 1.56 o 7 5 0 0.47 1.84 1.84 o 8 5 0 13.14 21.64 4.33 o 9 5 0 3.58 2.38 2.55 o 0 6 0 77.07 85.50 6.05 o 1 6 0 11.78 13.67 2.92 o 2 6 0 48.20 52.48 4.00 o 3 6 0 15.67 15.53 2.11 o 4 6 0 24.52 26.03 6.38 o 5 6 0 0.18 0.89 2.39 o 6 6 0 4.63 -2.23 2.31 o 7 6 0 4.76 7.24 3.32 o -13 0 1 5.14 6.11 1.98 o -11 0 1 26.60 25.52 2.87 o -9 0 1 112.33 114.77 5.92 o -7 0 1 220.97 234.72 6.91 o -5 0 1 22.34 26.89 2.13 o -3 0 1 213.24 219.08 4.12 o -1 0 1 954.27 891.65 5.25 o 1 0 1 1780.49 1646.95 8.61 o 3 0 1 761.34 834.89 8.85 o 5 0 1 297.09 279.39 6.52 o 7 0 1 188.52 224.52 7.00 o 9 0 1 48.73 35.25 3.30 o 11 0 1 148.33 148.96 7.40 o 13 0 1 0.64 3.24 2.19 o -14 1 1 2.43 0.99 4.10 o -13 1 1 39.10 40.37 2.92 o -12 1 1 0.46 -1.51 1.53 o -11 1 1 35.41 34.99 2.43 o -10 1 1 31.02 28.73 2.12 o -9 1 1 0.26 -1.02 3.05 o -8 1 1 103.95 100.29 3.65 o -7 1 1 70.03 76.51 4.46 o -6 1 1 142.51 155.95 3.83 o -5 1 1 134.21 142.78 4.01 o -4 1 1 2.55 2.72 0.56 o -3 1 1 248.31 227.31 11.32 o -2 1 1 1305.48 1302.81 60.97 o -1 1 1 111.99 107.94 3.43 o 0 1 1 830.21 828.06 11.91 o 1 1 1 51.44 63.17 1.60 o 2 1 1 382.38 368.22 4.01 o 3 1 1 212.88 224.42 3.75 o 4 1 1 100.16 110.86 2.81 o 5 1 1 152.69 151.72 3.61 o 6 1 1 17.86 15.86 1.10 o 7 1 1 72.85 76.87 4.10 o 8 1 1 8.16 5.04 1.13 o 9 1 1 31.87 30.94 4.91 o 10 1 1 2.11 1.11 1.25 o 11 1 1 76.90 73.12 10.40 o 12 1 1 1.29 -1.63 2.90 o 13 1 1 3.66 2.69 2.70 o -13 2 1 1.10 0.45 2.12 o -12 2 1 9.65 7.55 2.21 o -11 2 1 10.89 11.67 1.71 o -10 2 1 34.83 41.72 2.62 o -9 2 1 217.81 208.12 5.97 o -8 2 1 477.26 432.61 7.88 o -7 2 1 0.15 -0.39 1.03 o -6 2 1 67.55 71.43 2.87 o -5 2 1 107.74 102.04 4.70 o -4 2 1 481.36 499.61 23.03 o -3 2 1 162.49 177.03 5.04 o -2 2 1 1291.72 1330.56 63.16 o -1 2 1 396.58 424.97 5.02 o 0 2 1 143.15 163.62 3.53 o 1 2 1 171.33 163.19 3.71 o 2 2 1 9.33 6.10 0.71 o 3 2 1 277.78 262.74 22.26 o 4 2 1 1.23 2.79 1.14 o 5 2 1 11.39 10.12 0.98 o 6 2 1 33.31 30.74 1.97 o 7 2 1 13.29 10.83 1.29 o 8 2 1 67.50 62.29 6.17 o 9 2 1 12.75 13.90 1.60 o 10 2 1 0.05 2.15 1.18 o 11 2 1 29.08 33.87 2.59 o 12 2 1 5.01 2.03 2.73 o 13 2 1 3.04 4.92 2.18 o -13 3 1 0.01 -1.01 2.30 o -12 3 1 0.58 1.70 1.70 o -11 3 1 4.19 1.63 2.93 o -10 3 1 0.73 3.20 1.20 o -9 3 1 6.44 6.71 1.41 o -8 3 1 23.65 21.53 1.79 o -7 3 1 10.84 9.34 1.45 o -6 3 1 1.56 1.65 0.93 o -5 3 1 53.35 52.12 2.72 o -4 3 1 167.09 180.43 7.13 o -3 3 1 3.96 3.56 0.86 o -2 3 1 207.36 240.01 10.90 o -1 3 1 84.61 81.55 2.87 o 0 3 1 239.18 240.30 3.34 o 1 3 1 28.34 25.86 1.66 o 2 3 1 900.30 937.21 28.26 o 3 3 1 132.20 146.87 8.07 o 4 3 1 37.80 39.47 2.30 o 5 3 1 8.76 9.64 1.26 o 6 3 1 549.64 532.01 21.28 o 7 3 1 65.34 55.16 3.18 o 8 3 1 227.52 224.71 6.33 o 9 3 1 122.90 129.98 5.26 o 10 3 1 0.00 0.05 1.71 o 11 3 1 3.90 5.94 1.65 o 12 3 1 9.40 9.78 1.77 o -11 4 1 97.76 102.22 6.48 o -10 4 1 0.47 1.25 2.14 o -9 4 1 2.70 0.22 1.88 o -8 4 1 63.63 58.21 3.63 o -7 4 1 1.26 3.59 1.17 o -6 4 1 2.58 2.43 1.33 o -5 4 1 67.60 70.49 3.43 o -4 4 1 65.05 75.76 4.40 o -3 4 1 19.09 21.34 1.82 o -2 4 1 28.18 25.32 1.80 o -1 4 1 51.49 50.36 2.81 o 0 4 1 58.95 59.05 2.14 o 1 4 1 12.49 11.95 1.44 o 2 4 1 26.61 33.33 2.22 o 3 4 1 24.85 23.40 1.76 o 4 4 1 4.39 2.29 1.37 o 5 4 1 1.92 2.99 1.19 o 6 4 1 1.66 3.87 1.26 o 7 4 1 6.43 8.23 1.35 o 8 4 1 23.08 24.35 2.06 o 9 4 1 0.96 0.00 2.42 o 10 4 1 0.97 0.00 2.09 o 11 4 1 2.47 3.46 1.61 o -10 5 1 21.95 25.46 4.60 o -9 5 1 1.41 1.56 2.31 o -8 5 1 9.21 11.96 1.71 o -7 5 1 0.04 -2.41 2.41 o -6 5 1 14.20 10.55 1.81 o -5 5 1 1.24 2.23 1.34 o -4 5 1 36.56 32.52 2.49 o -3 5 1 0.41 0.14 1.52 o -2 5 1 0.38 -0.54 1.38 o -1 5 1 2.52 4.17 1.26 o 0 5 1 52.14 59.60 3.33 o 1 5 1 35.42 31.85 2.29 o 2 5 1 1.33 -0.34 1.79 o 3 5 1 0.03 1.26 2.25 o 4 5 1 4.48 4.34 1.50 o 5 5 1 0.11 1.43 1.54 o 6 5 1 3.96 2.81 1.46 o 7 5 1 13.35 14.81 1.94 o 8 5 1 2.29 1.97 2.26 o 9 5 1 24.01 22.56 3.26 o -7 6 1 0.01 0.47 2.15 o -6 6 1 1.69 7.21 1.44 o -5 6 1 0.37 -2.28 2.28 o -4 6 1 20.00 20.26 2.21 o -3 6 1 30.91 35.23 2.71 o -2 6 1 47.27 53.29 3.63 o -1 6 1 0.65 -2.04 3.45 o 0 6 1 12.05 10.64 1.46 o 1 6 1 6.63 4.38 2.09 o 2 6 1 77.47 83.48 4.48 o 3 6 1 18.01 17.76 2.16 o 4 6 1 10.95 11.02 2.33 o 5 6 1 4.71 1.23 2.45 o 6 6 1 0.06 0.27 1.86 o -14 0 2 2.11 5.76 2.28 o -12 0 2 23.79 24.02 2.85 o -10 0 2 5.29 4.75 1.75 o -8 0 2 231.02 225.31 7.21 o -6 0 2 173.29 177.23 5.43 o -4 0 2 72.27 43.26 2.25 o -2 0 2 1508.69 1505.75 9.53 o 0 0 2 5897.51 6091.92 233.64 o 2 0 2 724.61 728.18 7.96 o 4 0 2 1221.24 1323.78 13.71 o 6 0 2 163.26 217.11 6.69 o 8 0 2 73.85 65.66 4.49 o 10 0 2 15.12 8.41 2.14 o 12 0 2 0.49 -2.53 2.92 o -14 1 2 0.80 0.46 2.03 o -13 1 2 0.00 0.62 1.80 o -12 1 2 2.82 5.15 2.01 o -11 1 2 39.59 39.58 4.08 o -10 1 2 131.06 126.27 4.63 o -9 1 2 119.48 120.61 4.17 o -8 1 2 7.46 7.74 1.12 o -7 1 2 100.31 92.53 4.40 o -6 1 2 169.84 172.54 3.91 o -5 1 2 0.23 1.13 1.57 o -4 1 2 241.41 244.77 10.98 o -3 1 2 78.57 66.57 4.67 o -2 1 2 15495.80 14772.57 153.40 o -1 1 2 0.18 -0.69 0.69 o 0 1 2 2467.91 2500.87 66.85 o 1 1 2 4.20 5.04 0.64 o 2 1 2 23.40 19.65 2.09 o 3 1 2 86.04 68.18 2.22 o 4 1 2 1126.30 1149.31 23.57 o 5 1 2 2.85 8.02 0.80 o 6 1 2 35.73 28.95 4.24 o 7 1 2 30.70 28.80 2.01 o 8 1 2 40.98 35.99 2.39 o 9 1 2 2.44 -1.65 1.65 o 10 1 2 42.40 40.54 3.46 o 11 1 2 11.80 13.84 2.42 o 12 1 2 8.75 8.95 2.32 o 13 1 2 0.26 -0.42 2.00 o -14 2 2 6.30 9.96 1.78 o -13 2 2 28.06 31.37 2.70 o -12 2 2 16.33 18.35 1.94 o -11 2 2 3.00 2.92 1.37 o -10 2 2 20.44 20.21 1.79 o -9 2 2 118.07 111.27 4.28 o -8 2 2 594.78 589.27 19.76 o -7 2 2 2.01 0.70 1.37 o -6 2 2 0.13 0.11 0.86 o -5 2 2 61.52 59.13 2.52 o -4 2 2 239.37 298.28 12.97 o -3 2 2 21.42 22.00 2.10 o -2 2 2 709.77 765.44 11.41 o -1 2 2 9.84 12.58 0.91 o 0 2 2 35.58 25.69 1.02 o 1 2 2 158.19 139.63 3.60 o 2 2 2 440.70 437.35 5.72 o 3 2 2 73.77 70.96 4.75 o 4 2 2 56.12 57.12 6.98 o 5 2 2 25.42 25.12 1.73 o 6 2 2 27.97 28.70 1.92 o 7 2 2 84.13 82.92 3.57 o 8 2 2 0.51 2.07 2.15 o 9 2 2 25.46 23.00 2.06 o 10 2 2 0.37 -0.85 1.86 o 11 2 2 0.79 2.03 1.92 o 12 2 2 3.14 3.58 1.63 o -13 3 2 1.72 0.18 2.39 o -12 3 2 2.71 0.00 1.85 o -11 3 2 5.23 7.12 1.62 o -10 3 2 11.20 13.09 2.99 o -9 3 2 2.12 0.81 1.67 o -8 3 2 1.03 -1.74 1.74 o -7 3 2 3.05 3.11 1.22 o -6 3 2 10.14 7.43 1.32 o -5 3 2 0.02 0.32 1.10 o -4 3 2 32.06 23.07 1.50 o -3 3 2 1.00 0.99 0.75 o -2 3 2 203.55 180.35 4.23 o -1 3 2 5.26 8.45 0.97 o 0 3 2 424.82 430.60 4.84 o 1 3 2 3.22 3.81 0.80 o 2 3 2 66.47 60.63 2.58 o 3 3 2 59.83 58.16 2.80 o 4 3 2 20.78 27.38 1.89 o 5 3 2 35.31 37.38 2.70 o 6 3 2 283.79 258.25 13.56 o 7 3 2 422.24 419.33 10.36 o 8 3 2 15.75 14.65 2.88 o 9 3 2 44.87 40.90 2.72 o 10 3 2 0.70 0.96 1.90 o 11 3 2 19.26 27.24 2.32 o 12 3 2 10.86 13.25 2.03 o -12 4 2 0.86 2.07 1.94 o -11 4 2 2.66 1.38 2.39 o -10 4 2 60.16 72.47 4.55 o -9 4 2 28.43 26.76 2.25 o -8 4 2 2.08 1.62 1.40 o -7 4 2 7.58 7.82 1.51 o -6 4 2 0.27 3.12 1.70 o -5 4 2 24.43 25.78 3.71 o -4 4 2 24.45 23.31 1.73 o -3 4 2 1.88 2.83 1.18 o -2 4 2 0.07 0.43 1.25 o -1 4 2 3.27 3.80 1.81 o 0 4 2 182.71 177.27 4.74 o 1 4 2 3.74 4.70 1.18 o 2 4 2 2.10 2.87 1.09 o 3 4 2 1.45 1.71 0.96 o 4 4 2 41.37 34.50 2.40 o 5 4 2 18.93 18.69 1.71 o 6 4 2 34.19 31.02 2.56 o 7 4 2 10.14 11.76 3.30 o 8 4 2 4.57 3.71 2.09 o 9 4 2 2.94 3.00 1.86 o 10 4 2 1.54 3.17 1.73 o -10 5 2 0.39 -1.14 3.38 o -9 5 2 2.21 -0.12 3.38 o -8 5 2 0.88 -0.49 3.41 o -7 5 2 0.01 -0.87 1.70 o -6 5 2 85.67 74.18 4.30 o -5 5 2 0.40 -2.99 2.99 o -4 5 2 5.67 2.67 2.51 o -3 5 2 0.87 1.00 2.03 o -2 5 2 14.90 14.14 1.59 o -1 5 2 15.56 16.57 1.68 o 0 5 2 283.65 285.50 5.06 o 1 5 2 46.57 50.60 3.18 o 2 5 2 0.37 -0.07 1.96 o 3 5 2 0.56 -0.44 1.87 o 4 5 2 4.87 0.21 1.86 o 5 5 2 4.75 6.29 1.57 o 6 5 2 32.67 34.37 3.68 o 7 5 2 2.18 3.26 1.53 o 8 5 2 11.31 11.41 2.08 o 9 5 2 2.63 -1.03 2.25 o -7 6 2 1.45 0.72 5.88 o -6 6 2 0.44 0.83 2.38 o -5 6 2 0.94 1.01 1.72 o -4 6 2 0.43 -0.57 2.99 o -3 6 2 3.28 4.51 2.57 o -2 6 2 15.59 16.71 2.21 o -1 6 2 0.00 -1.33 1.85 o 0 6 2 4.87 5.82 1.25 o 1 6 2 3.35 5.83 1.58 o 2 6 2 0.24 2.08 2.06 o 3 6 2 0.84 -2.01 2.01 o 4 6 2 9.58 8.46 1.76 o 5 6 2 4.24 7.75 1.60 o 6 6 2 9.86 11.64 5.89 o -15 0 3 5.51 2.98 3.44 o -13 0 3 25.52 23.05 2.95 o -11 0 3 15.21 13.63 2.32 o -9 0 3 22.67 28.98 2.53 o -7 0 3 1.28 1.27 0.92 o -5 0 3 9.06 8.34 1.05 o -3 0 3 2.64 3.31 0.77 o -1 0 3 1.09 2.31 0.64 o 1 0 3 232.81 253.98 4.88 o 3 0 3 2.72 2.99 0.98 o 5 0 3 36.26 40.55 3.08 o 7 0 3 63.49 74.96 4.66 o 9 0 3 254.34 237.52 9.28 o 11 0 3 6.49 0.82 3.35 o -14 1 3 3.15 0.75 5.05 o -13 1 3 21.07 20.95 2.11 o -12 1 3 5.56 5.86 5.46 o -11 1 3 161.13 164.11 5.45 o -10 1 3 207.42 195.04 5.68 o -9 1 3 1.79 1.03 2.84 o -8 1 3 264.17 265.56 5.65 o -7 1 3 13.58 13.07 0.99 o -6 1 3 1.37 1.88 0.65 o -5 1 3 282.73 291.76 10.22 o -4 1 3 2214.55 2204.60 67.83 o -3 1 3 889.53 878.93 19.92 o -2 1 3 5448.13 5419.48 28.31 o -1 1 3 675.01 666.14 9.42 o 0 1 3 528.68 528.78 5.17 o 1 1 3 506.30 540.54 5.41 o 2 1 3 290.00 301.08 15.36 o 3 1 3 0.00 0.75 0.64 o 4 1 3 186.97 187.40 13.08 o 5 1 3 233.05 267.42 5.28 o 6 1 3 0.25 -1.25 1.25 o 7 1 3 0.02 -0.56 1.36 o 8 1 3 2.08 0.16 1.59 o 9 1 3 114.59 107.77 9.52 o 10 1 3 2.46 2.66 2.11 o 11 1 3 1.92 -0.64 2.02 o 12 1 3 0.22 -1.84 1.98 o -14 2 3 2.18 2.33 1.85 o -13 2 3 11.74 12.53 1.89 o -12 2 3 5.17 6.92 1.70 o -11 2 3 1.25 -1.62 3.48 o -10 2 3 3.63 3.87 1.21 o -9 2 3 131.23 121.89 4.53 o -8 2 3 0.31 0.36 1.09 o -7 2 3 12.64 14.07 1.33 o -6 2 3 105.19 100.56 6.98 o -5 2 3 6.84 6.69 0.81 o -4 2 3 26.06 33.20 2.17 o -3 2 3 0.20 -0.01 0.96 o -2 2 3 188.17 195.11 3.80 o -1 2 3 0.67 0.33 0.86 o 0 2 3 372.70 410.46 5.38 o 1 2 3 188.28 199.08 3.92 o 2 2 3 505.16 560.82 6.85 o 3 2 3 5.67 5.62 0.79 o 4 2 3 39.06 42.92 2.35 o 5 2 3 0.01 0.58 1.66 o 6 2 3 152.18 154.61 12.37 o 7 2 3 289.07 292.97 6.65 o 8 2 3 18.14 14.48 1.90 o 9 2 3 2.59 1.77 1.44 o 10 2 3 0.79 1.49 1.33 o 11 2 3 0.58 -0.31 2.10 o 12 2 3 0.26 -2.13 2.13 o -13 3 3 13.91 14.65 3.53 o -12 3 3 6.09 4.99 2.52 o -11 3 3 6.33 7.45 1.55 o -10 3 3 23.30 23.17 6.75 o -9 3 3 3.90 2.03 1.29 o -8 3 3 10.05 9.26 1.46 o -7 3 3 27.99 28.86 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