#------------------------------------------------------------------------------ #$Date: 2016-04-03 03:59:30 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181131 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/10/2221095.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_2221095_Fobs loop_ _publ_author_name 'Babar, Tariq Mahmood' 'Qadeer, Ghulam' 'Rama, Nasim Hasan' 'Khawar Rauf, Muhammad' 'Wong, Wai-Yeung' _publ_section_title ; 3-Benzylisochroman-1-one ; _journal_coeditor_code HK2615 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o498 _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 102.433 _cell_angle_gamma 90.000 _cell_length_a 12.5031 _cell_length_b 8.0200 _cell_length_c 12.8922 _exptl_crystal_F_000 504.00 _reflns_d_resolution_high 0.7458 _cod_data_source_file hk2615Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' wy1908wm in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 129.84 _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 2 0 0 27.32 26.30 0.71 o 3 0 0 5759.24 5733.43 193.04 o 5 0 0 137.58 130.08 2.55 o 6 0 0 0.05 -0.05 0.25 o 7 0 0 540.16 574.82 17.72 o 8 0 0 13.54 12.26 0.51 o 9 0 0 1.10 0.61 0.20 o 10 0 0 1.93 2.43 0.30 o 11 0 0 7.90 6.59 0.51 o 12 0 0 38.11 32.13 1.11 o 14 0 0 0.14 0.20 0.30 o 15 0 0 6.01 5.57 0.61 o 1 1 0 40.55 34.80 0.59 o 2 1 0 2620.92 2655.68 37.96 o 3 1 0 1003.67 1010.13 13.64 o 5 1 0 3341.43 3432.20 68.61 o 6 1 0 155.44 187.65 4.01 o 7 1 0 46.34 66.38 1.36 o 8 1 0 93.12 93.33 1.52 o 9 1 0 0.01 -0.05 0.35 o 10 1 0 23.13 20.33 2.03 o 11 1 0 30.18 24.80 0.66 o 12 1 0 28.57 25.90 0.72 o 13 1 0 7.08 5.47 0.36 o 14 1 0 0.06 0.30 0.21 o 15 1 0 41.69 42.57 1.07 o 2 2 0 1726.93 1644.25 22.02 o 3 2 0 1085.72 1032.19 13.83 o 4 2 0 880.25 878.32 10.51 o 5 2 0 986.90 1054.90 27.57 o 6 2 0 77.84 78.37 1.10 o 7 2 0 398.01 420.45 6.57 o 8 2 0 0.01 0.14 0.16 o 9 2 0 405.15 396.60 7.58 o 10 2 0 204.86 212.79 5.90 o 11 2 0 30.88 26.35 0.68 o 12 2 0 18.20 16.82 0.53 o 13 2 0 14.13 12.84 0.56 o 14 2 0 0.01 -0.21 0.21 o 15 2 0 0.54 0.20 0.29 o 1 3 0 0.24 0.20 0.06 o 2 3 0 135.96 162.10 1.98 o 3 3 0 568.52 578.11 6.94 o 4 3 0 136.88 144.02 1.93 o 5 3 0 392.67 416.60 5.62 o 6 3 0 282.33 288.25 4.53 o 7 3 0 51.61 45.90 0.82 o 8 3 0 194.37 181.03 5.15 o 9 3 0 29.67 30.34 1.01 o 10 3 0 2.39 1.15 0.35 o 11 3 0 8.40 7.52 0.51 o 12 3 0 0.68 0.36 0.30 o 13 3 0 1.83 1.04 0.35 o 14 3 0 0.45 -0.14 0.24 o 15 3 0 0.77 0.61 0.30 o 0 4 0 0.11 0.34 0.09 o 1 4 0 17.38 22.84 0.38 o 2 4 0 1.06 1.48 0.15 o 3 4 0 106.54 112.05 1.39 o 4 4 0 9.41 11.41 0.31 o 5 4 0 108.05 100.59 1.31 o 6 4 0 0.00 -0.08 0.08 o 7 4 0 89.38 88.17 2.32 o 8 4 0 18.47 19.16 1.37 o 9 4 0 129.13 125.88 2.55 o 10 4 0 31.26 31.20 0.82 o 11 4 0 29.74 30.57 0.82 o 12 4 0 46.49 47.51 1.11 o 13 4 0 17.59 17.04 0.61 o 14 4 0 1.62 1.67 0.35 o 1 5 0 0.37 0.49 0.11 o 2 5 0 0.01 -0.09 0.09 o 3 5 0 119.19 139.80 1.93 o 4 5 0 6.31 6.69 0.35 o 5 5 0 48.36 54.33 0.81 o 6 5 0 113.50 108.85 2.19 o 7 5 0 0.28 0.05 0.21 o 8 5 0 10.36 9.91 0.91 o 9 5 0 14.58 16.83 0.57 o 10 5 0 4.47 4.52 0.51 o 11 5 0 0.00 -0.21 0.21 o 12 5 0 3.42 3.32 0.32 o 13 5 0 26.65 29.05 0.82 o 0 6 0 58.05 63.89 1.33 o 1 6 0 57.51 58.65 0.89 o 2 6 0 243.82 261.96 4.09 o 3 6 0 36.70 35.72 0.89 o 4 6 0 5.95 6.21 0.24 o 5 6 0 162.03 159.22 3.71 o 6 6 0 62.78 57.95 1.62 o 7 6 0 7.63 7.32 0.39 o 8 6 0 60.85 63.73 1.52 o 9 6 0 5.76 4.84 0.39 o 10 6 0 21.78 20.27 0.68 o 11 6 0 2.77 3.69 0.41 o 12 6 0 3.53 2.60 0.32 o 13 6 0 6.48 6.18 0.61 o 1 7 0 11.60 12.88 0.33 o 2 7 0 48.41 45.25 1.09 o 3 7 0 28.78 28.31 0.62 o 4 7 0 41.03 38.55 0.77 o 5 7 0 9.23 8.27 0.34 o 6 7 0 6.91 8.08 0.46 o 7 7 0 2.10 1.81 0.29 o 8 7 0 0.02 -0.07 0.24 o 9 7 0 9.22 7.98 0.46 o 10 7 0 0.00 -0.20 0.29 o 11 7 0 11.43 13.66 0.76 o 0 8 0 61.09 67.47 2.74 o 1 8 0 63.19 62.72 1.45 o 2 8 0 3.86 2.71 0.21 o 3 8 0 1.98 1.65 0.21 o 4 8 0 23.71 25.65 0.76 o 5 8 0 4.10 4.64 0.43 o 6 8 0 33.82 33.70 0.93 o 7 8 0 3.66 2.82 0.32 o 8 8 0 0.07 0.51 0.41 o 9 8 0 1.72 1.51 0.46 o 10 8 0 2.36 1.75 0.32 o 1 9 0 31.98 32.16 0.69 o 2 9 0 15.02 17.48 0.50 o 3 9 0 5.01 4.53 0.31 o 4 9 0 10.58 10.65 0.57 o 5 9 0 0.38 0.05 0.29 o 6 9 0 0.25 0.66 0.29 o 7 9 0 1.03 1.13 0.32 o 8 9 0 1.14 0.87 0.32 o 0 10 0 13.38 12.14 0.53 o 1 10 0 10.20 9.85 0.38 o 2 10 0 1.41 1.68 0.41 o 3 10 0 0.51 0.66 0.36 o 4 10 0 0.01 -0.30 0.30 o 5 10 0 0.00 -0.29 0.29 o -15 1 1 12.10 13.25 0.53 o -14 1 1 12.22 12.38 0.41 o -13 1 1 2.61 2.03 0.24 o -12 1 1 3.73 3.95 0.29 o -11 1 1 41.50 36.15 0.86 o -10 1 1 120.32 111.71 1.84 o -9 1 1 37.94 36.48 0.61 o -8 1 1 4.52 6.84 0.61 o -7 1 1 3.21 4.00 0.16 o -6 1 1 1308.74 1387.11 18.70 o -5 1 1 233.05 230.96 3.16 o -4 1 1 62.99 65.19 0.90 o -3 1 1 256.30 263.81 7.29 o -2 1 1 151.16 125.61 3.38 o 0 1 1 210.64 217.46 5.38 o 1 1 1 641.87 629.96 28.07 o 2 1 1 377.16 376.77 5.81 o 3 1 1 110.37 101.38 1.91 o 4 1 1 94.05 89.17 1.41 o 5 1 1 516.01 552.52 9.04 o 6 1 1 170.84 161.34 3.43 o 7 1 1 69.89 69.97 1.43 o 8 1 1 114.78 98.22 1.58 o 9 1 1 320.02 304.02 15.75 o 10 1 1 51.32 44.64 1.22 o 11 1 1 4.18 2.83 0.35 o 12 1 1 0.28 0.41 0.21 o 13 1 1 0.43 0.46 0.21 o 14 1 1 0.42 0.64 0.24 o 15 1 1 0.03 0.30 0.29 o -15 2 1 6.61 6.86 0.46 o -14 2 1 0.03 -0.21 0.21 o -13 2 1 17.20 14.50 0.53 o -12 2 1 17.21 17.07 0.53 o -11 2 1 53.52 44.73 0.88 o -10 2 1 82.87 81.56 1.53 o -9 2 1 27.49 24.47 0.50 o -8 2 1 9.75 10.82 0.31 o -7 2 1 29.43 33.35 0.52 o -6 2 1 876.63 937.30 11.29 o -5 2 1 7.70 7.84 0.16 o -4 2 1 105.11 113.42 1.56 o -3 2 1 1.40 1.92 0.16 o -2 2 1 227.70 201.52 2.41 o -1 2 1 172.06 158.34 3.29 o 0 2 1 11911.51 11503.15 305.90 o 1 2 1 8673.82 7477.90 198.47 o 2 2 1 504.31 508.13 12.99 o 3 2 1 1083.65 1083.50 16.64 o 4 2 1 1219.92 1301.68 19.97 o 5 2 1 3.99 3.20 0.18 o 6 2 1 71.25 61.49 1.01 o 7 2 1 498.83 553.66 10.51 o 8 2 1 25.21 28.58 0.91 o 9 2 1 165.03 159.03 4.37 o 10 2 1 384.83 358.15 6.85 o 11 2 1 0.25 0.15 0.21 o 12 2 1 2.43 1.90 0.24 o 13 2 1 0.10 0.00 0.21 o 14 2 1 5.12 5.72 0.43 o 15 2 1 1.26 1.06 0.29 o -15 3 1 0.21 -0.12 0.25 o -14 3 1 20.66 21.07 1.17 o -13 3 1 0.89 0.71 0.35 o -12 3 1 2.77 2.99 0.29 o -11 3 1 18.84 23.61 0.68 o -10 3 1 35.92 34.36 0.68 o -9 3 1 83.64 83.02 1.41 o -8 3 1 120.14 115.61 1.89 o -7 3 1 9.10 9.50 0.26 o -6 3 1 16.38 18.60 0.31 o -5 3 1 318.15 356.92 4.29 o -4 3 1 8.56 8.06 0.16 o -3 3 1 89.82 94.00 1.16 o -2 3 1 377.92 403.60 4.86 o -1 3 1 32.72 30.95 0.56 o 0 3 1 17.33 19.99 0.47 o 1 3 1 302.44 332.79 4.46 o 2 3 1 33.86 34.13 0.59 o 3 3 1 29.26 22.85 0.43 o 4 3 1 0.04 0.58 0.10 o 5 3 1 344.16 343.83 5.33 o 6 3 1 687.78 686.72 10.58 o 7 3 1 122.23 116.87 2.33 o 8 3 1 287.21 271.77 5.22 o 9 3 1 206.84 207.19 4.03 o 10 3 1 15.42 14.47 0.46 o 11 3 1 1.98 1.32 0.24 o 12 3 1 1.09 1.21 0.24 o 13 3 1 1.04 1.79 0.29 o 14 3 1 18.24 17.47 0.61 o -14 4 1 0.01 -0.26 0.41 o -13 4 1 0.63 0.85 0.24 o -12 4 1 0.94 0.81 0.24 o -11 4 1 5.86 4.31 0.61 o -10 4 1 59.09 61.93 1.11 o -9 4 1 410.77 405.40 6.38 o -8 4 1 73.76 68.16 1.22 o -7 4 1 40.00 40.76 0.63 o -6 4 1 133.66 152.05 2.11 o -5 4 1 45.76 52.13 0.68 o -4 4 1 88.49 86.10 1.08 o -3 4 1 898.36 960.01 11.50 o -2 4 1 0.22 0.16 0.12 o -1 4 1 300.25 309.86 3.75 o 0 4 1 1.60 1.39 0.10 o 1 4 1 0.29 0.05 0.15 o 3 4 1 2261.92 2338.15 31.04 o 4 4 1 1013.46 1060.47 16.30 o 5 4 1 365.52 352.36 5.46 o 6 4 1 385.70 359.27 6.86 o 7 4 1 111.49 124.37 2.48 o 8 4 1 16.84 18.25 0.57 o 9 4 1 27.62 30.07 0.75 o 10 4 1 0.52 0.77 0.25 o 11 4 1 1.20 0.84 0.24 o 12 4 1 7.79 8.99 0.46 o 13 4 1 15.92 16.21 1.06 o 14 4 1 3.93 3.33 0.51 o -14 5 1 11.72 12.25 0.56 o -13 5 1 1.69 1.23 0.29 o -12 5 1 7.59 6.85 0.39 o -11 5 1 0.81 0.87 0.24 o -10 5 1 0.25 -0.10 0.21 o -9 5 1 23.42 21.76 0.52 o -8 5 1 99.08 95.20 1.60 o -7 5 1 9.00 8.39 0.35 o -6 5 1 0.04 -0.04 0.08 o -5 5 1 148.10 161.89 2.60 o -4 5 1 270.81 262.55 3.55 o -3 5 1 103.31 91.24 1.29 o -2 5 1 18.08 12.69 0.47 o -1 5 1 30.90 44.67 0.68 o 0 5 1 12.01 10.58 0.24 o 1 5 1 32.24 33.93 0.53 o 2 5 1 185.53 181.78 2.84 o 3 5 1 114.97 112.84 1.86 o 4 5 1 9.84 8.71 0.28 o 5 5 1 0.03 -0.04 0.13 o 6 5 1 0.52 0.35 0.21 o 7 5 1 65.99 64.32 1.62 o 8 5 1 24.00 24.89 0.68 o 9 5 1 15.98 16.75 0.53 o 10 5 1 2.00 2.91 0.29 o 11 5 1 0.44 0.41 0.30 o 12 5 1 7.93 8.61 0.56 o 13 5 1 1.17 1.91 0.32 o -13 6 1 3.06 3.19 0.39 o -12 6 1 0.52 0.30 0.29 o -11 6 1 0.15 0.00 0.29 o -10 6 1 45.61 47.79 1.18 o -9 6 1 57.75 61.42 1.40 o -8 6 1 6.57 6.87 0.39 o -7 6 1 12.49 11.30 0.37 o -6 6 1 0.32 0.41 0.18 o -5 6 1 120.97 116.94 1.93 o -4 6 1 108.90 111.20 1.71 o -3 6 1 230.39 255.05 3.47 o -2 6 1 70.07 74.41 1.54 o -1 6 1 33.55 32.13 0.53 o 0 6 1 3.77 2.00 0.11 o 1 6 1 41.95 38.28 0.63 o 2 6 1 25.52 23.09 0.49 o 3 6 1 105.11 109.91 1.80 o 4 6 1 81.05 85.50 1.44 o 5 6 1 26.95 24.60 0.68 o 6 6 1 68.20 63.36 1.40 o 7 6 1 74.67 74.00 1.61 o 8 6 1 4.26 3.10 0.29 o 9 6 1 2.51 2.79 0.29 o 10 6 1 17.08 18.41 0.76 o 11 6 1 15.51 17.32 0.61 o 12 6 1 16.44 16.87 0.91 o -12 7 1 2.02 1.22 0.41 o -11 7 1 30.62 34.33 0.97 o -10 7 1 0.00 0.05 0.29 o -9 7 1 24.55 24.80 1.47 o -8 7 1 5.19 4.56 0.36 o -7 7 1 2.16 1.22 0.19 o -6 7 1 34.25 32.90 0.70 o -5 7 1 3.31 3.64 0.27 o -4 7 1 10.28 10.45 0.51 o -3 7 1 0.19 -0.12 0.12 o -2 7 1 11.38 13.24 0.37 o -1 7 1 0.38 0.52 0.12 o 0 7 1 7.03 6.90 0.25 o 1 7 1 39.10 35.50 0.60 o 2 7 1 0.10 -0.13 0.13 o 3 7 1 2.66 3.16 0.23 o 4 7 1 26.26 26.03 0.96 o 5 7 1 0.02 0.00 0.21 o 6 7 1 39.09 38.88 0.97 o 7 7 1 3.73 3.91 0.32 o 8 7 1 3.84 4.77 0.39 o 9 7 1 25.02 29.28 0.82 o 10 7 1 2.32 2.49 0.32 o 11 7 1 5.07 5.62 0.51 o -10 8 1 16.55 19.64 1.22 o -9 8 1 7.00 10.16 1.01 o -8 8 1 9.58 9.03 0.46 o -7 8 1 10.29 12.59 0.53 o -6 8 1 16.52 17.61 0.50 o -5 8 1 49.46 46.13 0.92 o -4 8 1 0.23 -0.07 0.25 o -3 8 1 1.39 1.27 0.21 o -2 8 1 37.19 41.97 0.79 o -1 8 1 1.71 1.78 0.17 o 0 8 1 11.98 11.16 0.33 o 1 8 1 1.68 1.30 0.18 o 2 8 1 45.94 47.01 0.98 o 3 8 1 1.14 0.85 0.27 o 4 8 1 14.43 15.98 0.76 o 5 8 1 5.49 5.02 0.43 o 6 8 1 1.93 1.89 0.29 o 7 8 1 0.05 0.01 0.24 o 8 8 1 17.38 16.30 0.61 o 9 8 1 0.10 0.30 0.41 o 10 8 1 12.40 12.10 0.81 o -8 9 1 9.21 9.94 0.61 o -7 9 1 1.86 2.62 0.32 o -6 9 1 0.31 0.05 0.29 o -5 9 1 1.45 1.46 0.25 o -4 9 1 6.77 7.64 0.39 o -3 9 1 31.90 32.06 0.71 o -2 9 1 25.91 25.67 0.64 o -1 9 1 2.73 3.10 0.22 o 0 9 1 14.62 15.88 0.40 o 1 9 1 0.73 1.18 0.24 o 2 9 1 0.01 -0.19 0.22 o 3 9 1 20.46 21.80 1.17 o 4 9 1 0.12 0.20 0.51 o 5 9 1 6.48 5.75 0.46 o 6 9 1 0.09 0.05 0.29 o 7 9 1 0.64 0.56 0.56 o 8 9 1 0.02 -0.10 0.81 o -5 10 1 2.59 2.23 0.51 o -4 10 1 0.47 -0.09 0.38 o -3 10 1 11.04 12.41 0.48 o -2 10 1 7.82 8.79 0.42 o -1 10 1 5.75 6.31 0.49 o 0 10 1 0.41 0.09 0.25 o 1 10 1 18.42 19.90 0.56 o 2 10 1 9.17 9.42 0.81 o 3 10 1 0.00 -0.41 0.41 o 4 10 1 1.68 1.47 0.36 o 5 10 1 1.65 1.62 0.51 o -16 0 2 8.65 8.41 0.71 o -15 0 2 3.51 3.44 0.41 o -14 0 2 3.44 3.44 0.41 o -13 0 2 10.32 8.41 0.61 o -12 0 2 37.41 30.93 0.79 o -11 0 2 23.76 21.43 0.57 o -10 0 2 293.66 278.78 5.40 o -9 0 2 0.05 0.35 0.14 o -8 0 2 0.81 1.01 0.14 o -7 0 2 135.38 151.04 2.98 o -6 0 2 4975.91 5542.27 241.33 o -5 0 2 2405.80 2442.34 47.98 o -4 0 2 175.88 174.43 3.68 o -2 0 2 54.97 67.23 2.34 o -1 0 2 2291.14 2317.30 62.01 o 0 0 2 252.93 258.86 6.94 o 1 0 2 4298.37 3974.80 189.30 o 2 0 2 2.99 7.12 0.76 o 4 0 2 57.02 85.27 2.33 o 5 0 2 36.11 39.65 1.22 o 6 0 2 500.59 542.83 21.66 o 7 0 2 698.49 712.41 15.55 o 8 0 2 141.24 145.21 4.47 o 9 0 2 70.28 62.95 2.33 o 10 0 2 980.07 954.24 25.45 o 11 0 2 189.22 185.84 5.18 o 12 0 2 55.52 52.21 1.62 o 13 0 2 8.99 8.00 0.61 o 14 0 2 12.68 15.40 0.81 o 15 0 2 14.45 12.26 0.81 o -16 1 2 2.04 1.71 0.32 o -15 1 2 0.08 0.00 0.24 o -14 1 2 3.07 3.39 0.29 o -13 1 2 20.02 18.26 0.61 o -12 1 2 11.94 9.80 0.46 o -11 1 2 0.06 0.25 0.16 o -10 1 2 0.11 -0.11 0.11 o -9 1 2 5.78 6.51 0.20 o -8 1 2 84.24 75.06 1.09 o -7 1 2 0.38 1.60 0.11 o -6 1 2 283.51 285.97 3.46 o -5 1 2 495.28 526.85 7.13 o -4 1 2 962.52 968.72 13.08 o -3 1 2 0.08 2.28 0.23 o -2 1 2 856.88 819.11 17.36 o 1 1 2 5555.24 5268.46 81.01 o 2 1 2 389.87 348.46 9.30 o 3 1 2 70.76 69.25 1.37 o 4 1 2 50.72 60.79 1.39 o 5 1 2 150.75 147.89 2.33 o 6 1 2 0.70 1.08 0.12 o 7 1 2 8.94 4.96 0.29 o 8 1 2 390.86 402.87 9.96 o 9 1 2 526.95 513.84 9.77 o 10 1 2 174.02 172.61 4.93 o 11 1 2 18.21 15.60 0.50 o 12 1 2 9.68 10.44 0.43 o 13 1 2 13.14 14.98 0.76 o 14 1 2 24.05 24.31 1.06 o 15 1 2 21.41 24.58 0.75 o -15 2 2 2.16 2.78 0.32 o -14 2 2 0.26 0.56 0.24 o -13 2 2 5.53 3.60 0.32 o -12 2 2 16.46 14.96 0.41 o -11 2 2 45.99 40.04 0.76 o -10 2 2 12.85 15.30 0.34 o -9 2 2 3.78 3.24 0.19 o -8 2 2 6.01 6.95 0.40 o -7 2 2 89.83 89.16 1.13 o -6 2 2 995.24 1120.45 15.12 o -5 2 2 227.93 233.09 3.16 o -4 2 2 22.27 21.29 0.35 o -3 2 2 1448.02 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