#------------------------------------------------------------------------------ #$Date: 2016-04-03 03:57:07 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181127 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/06/2220697.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_2220697_Fobs loop_ _publ_author_name 'Manivel, P.' 'Hathwar, Venkatesha R.' 'Subashini, R.' 'Nithya, P.' 'Nawaz Khan, F.' _publ_section_title ; 3-Phenylisoquinolin-1(2H)-one ; _journal_coeditor_code BG2233 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o261 _journal_volume 65 _journal_year 2009 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 106.652 _cell_angle_beta 94.137 _cell_angle_gamma 90.579 _cell_length_a 3.8692 _cell_length_b 12.0171 _cell_length_c 12.3209 _exptl_crystal_F_000 232.00 _reflns_d_resolution_high 0.8303 _cod_data_source_file bg2233Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' vhr11_m in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 91.38 _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, -z' 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 30.96 33.00 0.52 o 2 0 0 8.10 8.27 0.37 o 3 0 0 9.20 9.01 0.62 o 4 0 0 0.05 0.55 0.53 o -4 1 0 0.60 0.00 1.19 o -3 1 0 52.91 51.21 1.30 o -2 1 0 166.65 155.04 1.49 o -1 1 0 196.93 175.67 1.21 o 0 1 0 1138.63 1141.10 15.36 o 1 1 0 70.81 73.15 0.74 o 2 1 0 365.68 390.87 2.82 o 3 1 0 3.54 3.50 0.46 o 4 1 0 0.77 0.60 1.13 o -4 2 0 1.50 1.03 0.47 o -3 2 0 48.99 49.24 1.76 o -2 2 0 41.43 37.39 1.56 o -1 2 0 368.30 367.17 1.83 o 0 2 0 787.70 794.98 3.33 o 1 2 0 1706.54 1696.00 7.47 o 2 2 0 308.53 315.60 2.26 o 3 2 0 0.13 0.00 0.47 o 4 2 0 4.16 3.63 0.75 o -4 3 0 2.56 1.83 0.78 o -3 3 0 17.71 19.76 0.84 o -2 3 0 0.05 0.00 0.21 o -1 3 0 120.19 109.17 0.97 o 0 3 0 207.26 186.20 1.22 o 1 3 0 0.06 0.00 0.19 o 2 3 0 4.05 4.03 0.33 o 3 3 0 0.10 0.00 0.45 o 4 3 0 0.32 0.37 0.60 o -4 4 0 0.34 0.50 1.01 o -3 4 0 0.05 0.00 0.36 o -2 4 0 34.88 35.20 0.75 o -1 4 0 48.67 50.79 0.98 o 0 4 0 250.55 260.30 1.67 o 1 4 0 11.09 10.54 0.40 o 2 4 0 7.56 8.62 0.43 o 3 4 0 50.01 47.51 1.68 o 4 4 0 0.91 0.60 0.63 o -4 5 0 7.19 9.04 0.99 o -3 5 0 0.62 0.73 0.53 o -2 5 0 13.36 12.22 0.62 o -1 5 0 124.20 124.12 1.67 o 0 5 0 550.51 618.94 4.66 o 1 5 0 68.38 72.55 1.02 o 2 5 0 1.10 1.48 0.32 o 3 5 0 0.74 0.09 0.97 o 4 5 0 2.10 2.09 1.08 o -4 6 0 79.22 90.94 2.86 o -3 6 0 1.09 2.09 0.61 o -2 6 0 47.80 49.32 1.86 o -1 6 0 401.90 412.74 3.53 o 0 6 0 443.09 533.34 3.05 o 1 6 0 329.16 370.98 2.66 o 2 6 0 14.39 13.10 0.70 o 3 6 0 5.38 5.38 1.16 o 4 6 0 0.11 0.00 0.67 o -4 7 0 14.21 16.86 2.32 o -3 7 0 131.30 136.94 2.47 o -2 7 0 35.65 36.84 1.46 o -1 7 0 6.14 5.23 0.52 o 0 7 0 15.40 14.14 0.58 o 1 7 0 27.64 26.50 0.75 o 2 7 0 111.28 113.77 1.96 o 3 7 0 4.28 2.83 0.68 o -3 8 0 155.58 159.44 2.78 o -2 8 0 8.71 9.10 0.89 o -1 8 0 2.23 1.46 0.50 o 0 8 0 61.94 60.10 1.42 o 1 8 0 1.94 1.72 0.41 o 2 8 0 198.23 209.52 2.81 o 3 8 0 0.13 0.55 0.56 o -3 9 0 2.59 1.83 0.61 o -2 9 0 16.61 16.79 0.97 o -1 9 0 31.65 30.96 1.04 o 0 9 0 2.04 2.46 0.60 o 1 9 0 7.11 7.33 0.58 o 2 9 0 11.30 12.46 0.91 o 3 9 0 12.38 10.84 1.06 o -3 10 0 2.42 2.43 0.68 o -2 10 0 1.17 0.91 0.53 o -1 10 0 0.57 0.70 0.69 o 0 10 0 0.00 0.08 0.52 o 1 10 0 56.25 51.91 1.89 o 2 10 0 48.42 52.42 1.68 o 3 10 0 0.15 0.00 0.64 o -2 11 0 1.53 2.25 0.68 o -1 11 0 31.24 28.96 1.30 o 0 11 0 9.16 10.33 0.84 o 1 11 0 19.66 19.59 1.34 o 2 11 0 28.28 33.61 1.73 o -2 12 0 0.01 0.58 0.66 o -1 12 0 3.06 4.37 1.12 o 0 12 0 2.22 2.55 0.65 o 1 12 0 7.22 9.12 1.09 o 2 12 0 4.70 4.51 0.93 o -1 13 0 0.15 0.12 0.68 o 0 13 0 2.11 2.02 0.88 o 1 13 0 2.53 5.40 0.97 o 0 -14 1 4.37 7.50 1.56 o -1 -13 1 0.94 1.00 0.83 o 0 -13 1 6.08 5.14 1.24 o 1 -13 1 0.72 0.00 0.66 o -2 -12 1 8.76 12.02 1.18 o -1 -12 1 2.47 4.53 0.88 o 0 -12 1 5.71 3.72 0.69 o 1 -12 1 9.37 8.34 0.86 o 2 -12 1 2.63 3.43 0.82 o -2 -11 1 16.61 18.08 1.28 o -1 -11 1 14.70 16.09 1.21 o 0 -11 1 42.24 35.99 1.33 o 1 -11 1 33.76 32.28 1.36 o 2 -11 1 5.28 4.81 0.71 o 3 -11 1 1.51 0.30 0.75 o -3 -10 1 26.27 27.12 1.56 o -2 -10 1 0.18 0.02 0.49 o -1 -10 1 0.03 0.00 0.74 o 0 -10 1 3.05 2.36 0.57 o 1 -10 1 36.50 29.68 1.62 o 2 -10 1 13.23 13.88 1.15 o 3 -10 1 1.86 1.97 0.75 o -3 -9 1 10.35 10.57 1.58 o -2 -9 1 17.88 18.88 0.92 o -1 -9 1 19.43 18.50 0.84 o 0 -9 1 0.57 0.92 0.73 o 1 -9 1 8.19 6.88 0.68 o 2 -9 1 7.11 7.60 0.74 o 3 -9 1 15.31 16.20 1.03 o -3 -8 1 6.01 6.65 0.87 o -2 -8 1 4.10 3.92 0.80 o -1 -8 1 4.05 4.72 0.45 o 0 -8 1 83.53 80.98 1.60 o 1 -8 1 88.93 90.99 1.79 o 2 -8 1 1.47 1.66 0.50 o 3 -8 1 0.03 0.00 0.80 o -4 -7 1 0.19 0.00 0.65 o -3 -7 1 2.82 3.06 0.68 o -2 -7 1 11.83 12.23 0.71 o -1 -7 1 227.94 248.06 2.22 o 0 -7 1 113.80 114.07 1.32 o 1 -7 1 0.27 0.14 0.37 o 2 -7 1 0.41 0.34 0.42 o 3 -7 1 48.81 51.84 1.52 o 4 -7 1 104.20 109.33 3.15 o -4 -6 1 0.00 0.00 0.62 o -3 -6 1 0.01 0.20 0.48 o -2 -6 1 1.50 0.96 0.33 o -1 -6 1 491.75 523.50 3.27 o 0 -6 1 245.21 285.79 2.51 o 1 -6 1 103.00 119.91 1.16 o 2 -6 1 66.01 62.20 1.41 o 3 -6 1 4.46 5.18 0.58 o 4 -6 1 63.75 73.32 2.55 o -4 -5 1 38.79 34.23 1.72 o -3 -5 1 0.38 0.40 0.51 o -2 -5 1 32.95 32.43 0.78 o -1 -5 1 28.97 26.66 0.64 o 0 -5 1 228.48 245.06 2.19 o 1 -5 1 1332.63 1470.62 10.23 o 2 -5 1 45.97 43.27 0.95 o 3 -5 1 0.49 0.64 0.66 o 4 -5 1 4.03 6.68 1.18 o -4 -4 1 9.33 8.34 0.97 o -3 -4 1 2.24 2.99 0.63 o -2 -4 1 48.40 47.85 0.88 o -1 -4 1 51.81 49.01 0.77 o 0 -4 1 6.89 6.90 0.32 o 1 -4 1 0.09 0.34 0.17 o 2 -4 1 1.56 1.54 0.29 o 3 -4 1 1.68 2.60 0.38 o 4 -4 1 0.10 0.23 0.91 o -4 -3 1 5.41 5.45 0.85 o -3 -3 1 0.38 0.41 0.39 o -2 -3 1 4.79 3.85 0.32 o -1 -3 1 44.58 42.55 0.65 o 0 -3 1 10.03 12.39 0.37 o 1 -3 1 50.29 52.05 0.69 o 2 -3 1 0.28 0.25 0.23 o 3 -3 1 0.82 0.38 0.31 o 4 -3 1 5.97 4.64 0.64 o -4 -2 1 0.48 0.18 1.08 o -3 -2 1 0.53 0.40 0.59 o -2 -2 1 255.56 255.58 1.93 o -1 -2 1 403.15 405.31 2.17 o 0 -2 1 794.18 771.85 3.21 o 1 -2 1 48.51 38.39 0.57 o 2 -2 1 16.21 14.26 0.61 o 3 -2 1 9.00 8.42 0.59 o 4 -2 1 0.40 0.48 0.65 o -4 -1 1 6.59 6.32 1.51 o -3 -1 1 0.02 0.00 0.34 o -2 -1 1 4.01 4.12 0.29 o -1 -1 1 6001.57 5790.26 30.65 o 0 -1 1 403.72 386.69 3.25 o 1 -1 1 270.69 271.05 1.63 o 2 -1 1 2.10 2.81 0.31 o 3 -1 1 98.33 91.44 1.70 o 4 -1 1 38.48 37.10 1.81 o -4 0 1 24.07 20.83 1.28 o -3 0 1 50.05 47.37 1.24 o -2 0 1 768.19 778.96 5.31 o -1 0 1 767.73 790.28 3.50 o 0 0 1 190.17 188.92 1.35 o 1 0 1 8308.56 7970.07 48.78 o 2 0 1 267.51 273.94 2.08 o 3 0 1 72.78 72.03 1.50 o 4 0 1 1.33 0.72 0.60 o -4 1 1 78.31 77.31 1.89 o -3 1 1 52.60 51.91 1.31 o -2 1 1 4.30 4.97 0.31 o -1 1 1 388.96 388.27 2.05 o 0 1 1 133.24 120.56 0.87 o 1 1 1 8350.90 8131.27 41.82 o 2 1 1 239.54 246.96 2.15 o 3 1 1 0.89 0.79 0.84 o 4 1 1 0.09 0.00 0.56 o -4 2 1 0.62 0.69 0.49 o -3 2 1 0.43 0.44 0.39 o -2 2 1 140.05 138.48 1.41 o -1 2 1 550.43 538.69 2.67 o 0 2 1 1.05 1.97 0.25 o 1 2 1 91.69 89.38 0.86 o 2 2 1 636.59 629.30 3.54 o 3 2 1 117.02 118.73 2.57 o 4 2 1 0.14 0.00 0.68 o -4 3 1 0.52 0.00 0.58 o -3 3 1 28.90 27.09 0.96 o -2 3 1 0.49 0.68 0.24 o -1 3 1 0.06 0.17 0.16 o 0 3 1 116.67 116.88 0.97 o 1 3 1 56.51 48.66 0.75 o 2 3 1 37.77 36.05 0.87 o 3 3 1 132.54 128.39 3.61 o 4 3 1 0.69 0.00 0.67 o -4 4 1 0.00 0.85 0.72 o -3 4 1 18.84 17.24 1.09 o -2 4 1 42.36 41.53 0.80 o -1 4 1 130.11 138.95 1.68 o 0 4 1 121.45 113.38 1.15 o 1 4 1 42.93 43.93 0.74 o 2 4 1 45.33 46.97 1.12 o 3 4 1 7.43 7.16 1.45 o 4 4 1 2.31 2.63 0.99 o -4 5 1 3.02 4.11 0.84 o -3 5 1 6.38 7.19 1.30 o -2 5 1 99.44 98.93 1.70 o -1 5 1 3.44 7.05 0.50 o 0 5 1 33.51 37.72 0.65 o 1 5 1 3.31 3.46 0.32 o 2 5 1 3.83 4.67 0.49 o 3 5 1 6.34 5.47 0.73 o 4 5 1 2.39 2.44 0.76 o -4 6 1 36.00 36.71 1.86 o -3 6 1 205.60 206.79 3.82 o -2 6 1 22.73 22.60 0.92 o -1 6 1 173.55 170.65 2.20 o 0 6 1 56.19 58.06 0.86 o 1 6 1 83.67 93.96 1.26 o 2 6 1 113.84 114.16 1.92 o 3 6 1 0.84 0.37 0.53 o 4 6 1 0.76 1.85 0.73 o -4 7 1 22.48 22.71 1.58 o -3 7 1 109.80 115.83 4.40 o -2 7 1 4.46 5.88 0.64 o -1 7 1 20.27 20.82 0.89 o 0 7 1 124.97 118.82 1.67 o 1 7 1 192.68 210.20 2.06 o 2 7 1 6.13 5.19 0.59 o 3 7 1 5.74 5.66 1.00 o -3 8 1 1.51 1.79 0.75 o -2 8 1 419.96 423.67 4.38 o -1 8 1 137.73 141.84 3.03 o 0 8 1 89.29 86.79 1.72 o 1 8 1 57.78 57.31 1.35 o 2 8 1 0.69 0.81 0.47 o 3 8 1 78.55 79.43 2.51 o -3 9 1 10.21 14.54 1.29 o -2 9 1 139.73 141.43 2.58 o -1 9 1 6.90 7.68 0.78 o 0 9 1 4.40 3.52 0.63 o 1 9 1 38.72 40.65 3.68 o 2 9 1 28.12 28.06 1.15 o 3 9 1 5.95 6.92 0.95 o -3 10 1 0.20 0.60 0.77 o -2 10 1 6.15 6.13 0.74 o -1 10 1 28.81 30.72 1.09 o 0 10 1 0.01 0.00 0.89 o 1 10 1 1.33 1.21 0.75 o 2 10 1 29.12 28.87 1.60 o -2 11 1 0.01 0.00 0.58 o -1 11 1 0.08 0.16 0.54 o 0 11 1 1.89 2.77 0.68 o 1 11 1 13.70 12.27 1.19 o 2 11 1 13.56 14.70 1.29 o -2 12 1 0.28 0.23 0.65 o -1 12 1 1.49 1.84 0.63 o 0 12 1 0.45 1.19 0.72 o 1 12 1 5.97 6.33 1.95 o -1 13 1 15.70 21.92 2.42 o 0 13 1 4.23 6.59 1.10 o 1 13 1 0.05 0.00 0.83 o 0 -14 2 1.19 1.45 0.75 o 1 -14 2 3.77 2.69 0.89 o -1 -13 2 6.33 5.06 1.28 o 0 -13 2 2.15 1.25 1.26 o 1 -13 2 0.18 0.78 0.70 o 2 -13 2 1.36 1.40 1.80 o -2 -12 2 0.27 1.97 1.02 o -1 -12 2 77.51 74.35 2.38 o 0 -12 2 6.80 4.46 0.71 o 1 -12 2 0.06 0.00 0.77 o 2 -12 2 11.85 12.18 1.19 o -2 -11 2 0.24 0.63 0.91 o -1 -11 2 6.88 6.75 0.69 o 0 -11 2 14.54 11.50 0.86 o 1 -11 2 35.60 29.46 1.27 o 2 -11 2 3.21 2.55 0.74 o 3 -11 2 0.05 2.13 1.05 o -3 -10 2 43.14 43.30 1.92 o -2 -10 2 9.28 10.33 0.76 o -1 -10 2 4.97 5.64 1.11 o 0 -10 2 13.82 12.09 0.80 o 1 -10 2 6.52 4.22 0.63 o 2 -10 2 28.09 28.05 1.98 o 3 -10 2 0.10 0.00 0.83 o -3 -9 2 10.32 10.75 2.33 o -2 -9 2 0.16 0.21 0.67 o -1 -9 2 0.29 0.41 0.39 o 0 -9 2 15.27 15.34 0.82 o 1 -9 2 1.31 1.62 0.57 o 2 -9 2 2.00 2.23 0.51 o 3 -9 2 12.71 12.87 2.46 o -3 -8 2 0.03 0.38 0.56 o -2 -8 2 0.12 0.17 0.37 o -1 -8 2 30.65 31.22 0.85 o 0 -8 2 59.68 57.59 1.01 o 1 -8 2 12.41 10.86 0.71 o 2 -8 2 1.54 0.93 0.45 o 3 -8 2 0.91 0.34 0.53 o -4 -7 2 0.72 0.34 0.66 o -3 -7 2 3.36 3.71 0.82 o -2 -7 2 0.18 0.44 0.35 o -1 -7 2 82.73 87.21 1.27 o 0 -7 2 0.54 0.27 0.29 o 1 -7 2 108.30 108.14 1.38 o 2 -7 2 57.68 56.50 2.07 o 3 -7 2 42.80 42.86 1.62 o 4 -7 2 26.21 27.78 2.74 o -4 -6 2 0.13 0.52 0.89 o -3 -6 2 6.62 6.44 0.76 o -2 -6 2 0.77 0.70 0.32 o -1 -6 2 8.39 8.89 0.45 o 0 -6 2 1321.26 1533.65 6.64 o 1 -6 2 74.74 74.09 0.99 o 2 -6 2 60.68 58.19 1.03 o 3 -6 2 7.92 7.85 0.69 o 4 -6 2 0.10 1.28 2.36 o -4 -5 2 10.02 9.92 1.03 o -3 -5 2 27.62 29.61 1.38 o -2 -5 2 3.38 3.88 0.35 o -1 -5 2 293.92 299.34 2.17 o 0 -5 2 422.30 453.17 2.61 o 1 -5 2 88.27 99.73 1.10 o 2 -5 2 203.02 220.81 2.05 o 3 -5 2 0.01 0.42 0.41 o 4 -5 2 6.01 8.67 1.87 o -4 -4 2 5.72 5.92 0.85 o -3 -4 2 47.44 44.44 1.28 o -2 -4 2 39.42 38.66 0.78 o -1 -4 2 3.34 2.94 0.27 o 0 -4 2 3.25 3.33 0.26 o 1 -4 2 119.97 129.47 1.21 o 2 -4 2 196.92 206.23 1.94 o 3 -4 2 0.15 0.55 0.34 o 4 -4 2 0.78 2.88 1.01 o -4 -3 2 0.00 0.21 0.58 o -3 -3 2 5.69 5.21 0.54 o -2 -3 2 141.98 134.73 1.74 o -1 -3 2 1.58 1.39 0.21 o 0 -3 2 247.31 248.83 1.50 o 1 -3 2 71.62 67.14 0.91 o 2 -3 2 101.27 106.34 1.32 o 3 -3 2 0.23 0.09 0.32 o 4 -3 2 0.69 0.04 0.55 o -4 -2 2 1.20 1.50 0.64 o -3 -2 2 6.57 6.05 0.98 o -2 -2 2 0.37 0.66 0.20 o -1 -2 2 1251.64 1309.20 6.36 o 0 -2 2 922.66 921.47 5.39 o 1 -2 2 61.20 61.96 0.75 o 2 -2 2 17.08 15.02 0.52 o 3 -2 2 8.88 9.57 0.54 o 4 -2 2 1.55 0.45 0.61 o -4 -1 2 12.38 12.77 0.86 o -3 -1 2 12.72 12.46 1.18 o -2 -1 2 391.09 404.57 3.27 o -1 -1 2 753.72 776.94 4.74 o 0 -1 2 1471.49 1396.56 6.17 o 1 -1 2 1705.31 1718.45 6.76 o 2 -1 2 48.41 44.04 0.81 o 3 -1 2 0.49 0.42 0.31 o 4 -1 2 1.75 2.26 1.03 o -4 0 2 15.51 15.29 0.91 o -3 0 2 1.13 0.71 0.40 o -2 0 2 391.26 376.17 2.94 o -1 0 2 2858.40 2794.29 16.57 o 0 0 2 2838.88 2533.40 34.47 o 1 0 2 2014.47 2072.29 13.48 o 2 0 2 9.08 9.28 0.61 o 3 0 2 40.69 40.71 1.15 o 4 0 2 21.06 20.44 1.32 o -4 1 2 0.58 0.84 0.50 o -3 1 2 68.78 68.59 1.51 o -2 1 2 648.10 680.29 3.62 o -1 1 2 204.68 202.71 1.37 o 0 1 2 222.83 214.46 1.28 o 1 1 2 338.56 335.18 2.43 o 2 1 2 1600.37 1692.68 7.75 o 3 1 2 182.02 176.99 3.85 o 4 1 2 2.44 2.97 0.74 o -4 2 2 0.60 0.13 0.56 o -3 2 2 67.50 68.92 1.52 o -2 2 2 97.65 106.16 1.22 o -1 2 2 83.22 83.72 1.11 o 0 2 2 668.75 677.14 3.09 o 1 2 2 9.37 7.41 0.40 o 2 2 2 1067.65 1138.05 5.46 o 3 2 2 0.42 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