#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:17:47 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181028 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/08/2210847.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_2210847_Fobs loop_ _publ_author_name 'Khalid, Muhammad' 'Khan, Gul Shahzada' 'Qadeer, Ghulam' 'Rama, Nasim Hasan' 'Wong, Wai-Yeung' _publ_section_title ; 3-(2-Chloro-4-fluorophenyl)-1H-isochromen-1-one ; _journal_coeditor_code YM2022 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o4539 _journal_page_last o4540 _journal_volume 62 _journal_year 2006 _space_group_IT_number 19 _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 7.4621 _cell_length_b 12.1011 _cell_length_c 13.2757 _exptl_crystal_F_000 560.00 _reflns_d_resolution_high 0.8410 _cod_data_source_file ym2022Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' wy1524wm in P2(1)2(1)2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 154.86 _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, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -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 2 0 0 1204.06 1246.46 27.31 o 4 0 0 57.13 81.10 2.00 o 6 0 0 255.14 247.46 5.83 o 3 1 0 0.61 1.85 0.11 o 4 1 0 858.70 870.71 11.09 o 5 1 0 210.39 202.79 3.52 o 6 1 0 8.84 10.66 0.51 o 7 1 0 114.46 118.17 3.50 o 0 2 0 3957.01 3500.77 44.10 o 1 2 0 57.90 52.63 0.77 o 2 2 0 23980.43 16652.80 360.87 o 3 2 0 619.39 606.61 7.76 o 4 2 0 2728.73 2788.33 35.15 o 5 2 0 350.04 353.79 4.65 o 6 2 0 5.04 6.66 0.75 o 7 2 0 9.81 10.10 0.52 o 8 2 0 30.50 30.97 1.33 o 1 3 0 575.80 553.28 6.83 o 3 3 0 1125.33 1073.90 13.62 o 4 3 0 3871.34 4069.00 51.24 o 5 3 0 44.82 45.69 1.17 o 6 3 0 0.34 0.94 0.58 o 7 3 0 1.02 2.00 0.50 o 8 3 0 34.44 27.14 1.33 o 0 4 0 633.81 628.98 7.88 o 1 4 0 429.68 428.96 4.18 o 2 4 0 6.67 20.20 1.75 o 3 4 0 84.57 80.81 1.01 o 4 4 0 1393.96 1406.63 33.14 o 5 4 0 3.47 4.02 0.35 o 6 4 0 1045.17 1023.41 16.07 o 7 4 0 19.54 21.82 1.17 o 8 4 0 57.02 65.82 1.67 o 1 5 0 1207.98 1189.32 11.81 o 2 5 0 56.25 50.70 1.00 o 3 5 0 133.06 125.09 2.49 o 4 5 0 223.42 251.35 5.91 o 5 5 0 27.17 25.84 0.76 o 6 5 0 5.12 3.00 0.40 o 7 5 0 25.92 27.62 0.88 o 8 5 0 7.13 2.42 0.50 o 0 6 0 45.94 27.13 0.44 o 1 6 0 13.59 19.07 0.26 o 2 6 0 376.22 431.44 4.27 o 3 6 0 33.84 37.85 0.60 o 4 6 0 457.69 447.98 9.49 o 5 6 0 0.46 0.67 0.28 o 6 6 0 128.48 131.66 3.16 o 7 6 0 7.82 9.08 0.59 o 8 6 0 17.61 14.16 0.76 o 1 7 0 21.61 14.06 0.27 o 2 7 0 837.00 931.24 10.16 o 3 7 0 15.97 13.02 0.42 o 4 7 0 191.44 192.54 2.33 o 5 7 0 66.25 66.58 1.15 o 6 7 0 9.66 6.99 0.83 o 7 7 0 1.06 1.42 0.35 o 0 8 0 1889.59 2154.80 26.66 o 1 8 0 2.35 3.44 0.18 o 2 8 0 404.20 406.15 4.55 o 3 8 0 5.41 4.45 0.26 o 4 8 0 49.01 46.53 0.77 o 5 8 0 4.75 5.17 0.38 o 6 8 0 1.82 2.08 0.35 o 7 8 0 3.56 2.94 0.47 o 1 9 0 1.27 1.56 0.17 o 2 9 0 162.15 167.31 2.00 o 3 9 0 17.64 16.24 0.60 o 4 9 0 7.46 6.22 0.33 o 5 9 0 0.05 -0.19 0.21 o 6 9 0 66.22 65.39 1.47 o 0 10 0 1.55 2.16 0.33 o 1 10 0 11.63 9.59 0.30 o 2 10 0 0.74 1.31 0.18 o 3 10 0 6.90 5.90 0.38 o 4 10 0 68.84 68.54 1.04 o 5 10 0 6.42 4.97 0.33 o 6 10 0 3.65 2.76 0.50 o 1 11 0 9.14 8.23 0.38 o 2 11 0 0.40 0.32 0.28 o 3 11 0 24.79 22.65 0.50 o 4 11 0 0.12 -0.20 0.20 o 5 11 0 11.71 12.61 0.54 o 0 12 0 50.04 45.63 1.50 o 1 12 0 30.96 26.48 0.82 o 2 12 0 0.01 -0.14 0.24 o 3 12 0 34.23 32.44 0.64 o 4 12 0 10.57 11.35 0.42 o 1 13 0 95.89 90.59 1.88 o 2 13 0 8.09 7.93 0.52 o 3 13 0 6.82 8.48 0.44 o 0 14 0 3.93 3.00 0.67 o 1 14 0 2.81 2.11 0.35 o 2 14 0 3.81 3.53 0.40 o 1 0 1 7.35 12.05 0.21 o 2 0 1 1574.98 1673.94 36.47 o 3 0 1 2.62 3.42 0.24 o 4 0 1 461.05 488.52 9.41 o 5 0 1 81.29 75.62 1.41 o 6 0 1 2.16 1.19 0.24 o 7 0 1 0.07 -0.17 0.33 o 8 0 1 1.16 0.17 0.50 o -8 1 1 7.78 7.79 0.58 o -7 1 1 22.14 23.70 1.17 o -6 1 1 44.84 44.65 0.87 o -5 1 1 19.37 18.94 0.41 o -4 1 1 619.03 660.71 10.42 o -3 1 1 40.96 36.64 0.71 o -2 1 1 4982.94 4790.04 105.32 o -1 1 1 67.61 61.70 0.65 o 0 1 1 3988.63 3402.16 91.87 o 1 1 1 68.55 62.41 0.83 o 2 1 1 5005.18 4745.67 60.28 o 3 1 1 41.28 36.78 0.67 o 4 1 1 624.60 671.87 8.56 o 5 1 1 19.64 19.33 0.59 o 6 1 1 44.15 43.52 0.80 o 7 1 1 22.28 24.98 1.17 o 8 1 1 7.64 7.83 0.67 o -8 2 1 8.24 9.40 0.48 o -7 2 1 25.84 26.09 0.67 o -6 2 1 147.53 144.45 2.12 o -5 2 1 5.27 6.13 0.58 o -4 2 1 1325.89 1382.64 17.53 o -3 2 1 127.53 120.64 1.75 o -2 2 1 3404.86 3388.17 32.63 o -1 2 1 62.24 64.95 0.68 o 0 2 1 9197.15 7010.49 151.32 o 1 2 1 65.83 71.02 1.39 o 2 2 1 3410.49 3357.37 57.03 o 3 2 1 122.72 116.49 2.00 o 4 2 1 1325.68 1386.21 17.53 o 5 2 1 5.86 6.41 0.35 o 6 2 1 146.79 146.71 3.66 o 7 2 1 25.97 26.48 1.17 o 8 2 1 8.33 8.16 0.67 o -8 3 1 25.75 22.43 0.67 o -7 3 1 13.02 12.76 0.48 o -6 3 1 250.58 241.11 3.33 o -5 3 1 117.77 116.63 1.70 o -4 3 1 1268.16 1326.53 16.73 o -3 3 1 104.52 105.64 1.25 o -2 3 1 2533.21 2581.89 24.84 o -1 3 1 252.34 262.35 2.57 o 0 3 1 66.17 53.47 0.58 o 1 3 1 247.72 258.34 3.37 o 2 3 1 2502.53 2549.94 32.59 o 3 3 1 102.14 102.28 1.81 o 4 3 1 1258.27 1309.18 20.55 o 5 3 1 117.16 117.16 2.06 o 6 3 1 255.53 248.46 5.83 o 7 3 1 12.81 13.66 0.83 o -8 4 1 60.53 51.30 1.30 o -7 4 1 24.61 24.60 0.67 o -6 4 1 305.14 302.09 3.52 o -5 4 1 111.30 115.34 1.46 o -4 4 1 893.75 956.84 13.75 o -3 4 1 326.27 342.20 3.45 o -2 4 1 313.02 344.47 3.38 o -1 4 1 1259.65 1246.78 11.05 o 0 4 1 2050.59 1960.09 20.48 o 1 4 1 1242.38 1237.16 13.48 o 2 4 1 307.16 334.57 4.42 o 3 4 1 336.30 354.09 5.47 o 4 4 1 899.81 928.20 15.74 o 5 4 1 114.69 119.23 3.00 o 6 4 1 307.13 304.25 7.16 o 7 4 1 23.53 23.48 1.00 o -8 5 1 121.99 115.94 2.29 o -7 5 1 49.80 46.15 0.96 o -6 5 1 368.99 377.47 4.99 o -5 5 1 49.40 50.57 0.79 o -4 5 1 87.96 97.53 1.25 o -3 5 1 458.40 476.82 4.72 o -2 5 1 1337.81 1471.34 14.08 o -1 5 1 10.27 11.72 0.17 o 0 5 1 1456.08 1432.00 13.71 o 1 5 1 9.17 10.59 0.42 o 2 5 1 1295.87 1413.76 18.46 o 3 5 1 457.85 468.54 6.15 o 4 5 1 83.87 91.26 2.50 o 5 5 1 47.62 50.79 1.50 o 6 5 1 362.96 372.86 8.66 o 7 5 1 49.28 48.29 1.67 o 8 5 1 123.88 117.24 3.33 o -8 6 1 29.31 28.14 0.94 o -7 6 1 81.12 81.86 1.92 o -6 6 1 86.14 77.83 1.31 o -5 6 1 214.51 219.14 3.41 o -4 6 1 40.36 45.84 0.73 o -3 6 1 486.79 495.07 4.94 o -2 6 1 603.05 632.15 6.25 o -1 6 1 2095.71 2111.22 17.20 o 0 6 1 2041.04 2251.81 19.71 o 1 6 1 2122.35 2120.27 22.85 o 2 6 1 612.07 643.09 8.20 o 3 6 1 488.19 497.20 7.95 o 4 6 1 41.11 46.79 1.33 o 5 6 1 213.68 224.98 5.33 o 6 6 1 85.71 78.10 2.16 o 7 6 1 83.97 84.93 2.33 o 8 6 1 29.92 29.26 1.00 o -7 7 1 16.77 18.94 0.76 o -6 7 1 70.13 72.27 1.59 o -5 7 1 117.25 116.55 1.54 o -4 7 1 592.29 613.59 6.10 o -3 7 1 0.78 0.91 0.15 o -2 7 1 221.48 255.12 2.66 o -1 7 1 388.96 391.41 3.53 o 0 7 1 10.60 22.39 0.29 o 1 7 1 392.07 395.78 3.53 o 2 7 1 239.64 273.82 3.49 o 3 7 1 0.63 0.67 0.24 o 4 7 1 578.23 604.83 13.82 o 5 7 1 117.52 119.23 3.00 o 6 7 1 70.92 80.43 2.16 o 7 7 1 17.16 20.91 2.33 o -7 8 1 37.40 43.55 1.18 o -6 8 1 46.19 43.74 1.11 o -5 8 1 211.33 210.42 2.95 o -4 8 1 154.98 152.09 1.87 o -3 8 1 709.39 721.72 7.94 o -2 8 1 292.78 310.06 3.49 o -1 8 1 531.19 513.02 5.01 o 0 8 1 78.41 86.72 0.88 o 1 8 1 520.39 503.14 4.52 o 2 8 1 287.00 306.06 3.51 o 3 8 1 713.29 716.37 7.94 o 4 8 1 152.78 149.20 2.43 o 5 8 1 217.69 216.04 2.98 o 6 8 1 47.85 44.08 0.89 o 7 8 1 37.07 41.13 1.18 o -6 9 1 22.38 20.55 0.76 o -5 9 1 18.75 19.61 0.58 o -4 9 1 84.31 88.86 1.24 o -3 9 1 249.66 244.70 2.85 o -2 9 1 431.38 424.88 4.72 o -1 9 1 108.09 106.60 1.33 o 0 9 1 300.44 288.02 2.90 o 1 9 1 106.03 105.76 1.54 o 2 9 1 433.07 419.85 4.74 o 3 9 1 250.96 243.80 2.87 o 4 9 1 91.46 94.30 1.29 o 5 9 1 19.24 19.77 0.58 o 6 9 1 19.90 18.44 0.58 o -6 10 1 15.97 14.24 0.71 o -5 10 1 159.05 154.61 2.30 o -4 10 1 38.62 36.77 0.68 o -3 10 1 185.76 184.52 2.96 o -2 10 1 13.79 16.96 0.42 o -1 10 1 457.19 463.24 5.20 o 0 10 1 2.47 2.59 0.53 o 1 10 1 463.85 464.88 6.12 o 2 10 1 13.59 16.85 0.42 o 3 10 1 189.86 188.30 2.27 o 4 10 1 38.85 37.65 0.70 o 5 10 1 157.73 153.41 2.39 o 6 10 1 15.28 13.74 0.71 o -5 11 1 42.52 43.44 0.93 o -4 11 1 40.31 43.13 0.79 o -3 11 1 75.33 71.03 1.04 o -2 11 1 58.79 61.12 0.89 o -1 11 1 167.45 160.88 2.27 o 0 11 1 248.96 244.71 4.12 o 1 11 1 168.41 159.54 2.83 o 2 11 1 55.02 57.21 1.06 o 3 11 1 74.33 68.19 1.04 o 4 11 1 41.15 43.47 0.77 o 5 11 1 42.12 41.92 0.89 o -4 12 1 8.14 8.23 0.44 o -3 12 1 200.23 193.99 2.39 o -2 12 1 20.46 19.22 0.58 o -1 12 1 319.41 318.63 5.91 o 0 12 1 39.00 39.47 1.06 o 1 12 1 318.82 318.37 5.36 o 2 12 1 21.64 20.26 0.69 o 3 12 1 199.23 195.63 2.82 o 4 12 1 8.54 8.60 0.37 o -3 13 1 12.60 14.71 0.54 o -2 13 1 45.31 48.38 1.23 o -1 13 1 52.06 51.22 1.23 o 0 13 1 0.11 0.00 0.35 o 1 13 1 52.18 51.14 1.23 o 2 13 1 49.03 49.63 1.23 o 3 13 1 13.13 15.95 0.58 o -1 14 1 100.11 97.69 2.00 o 0 14 1 44.35 44.30 1.18 o 1 14 1 98.80 100.36 2.06 o 0 0 2 129.40 126.19 2.41 o 1 0 2 5.09 3.59 0.22 o 2 0 2 6272.10 5864.08 72.27 o 3 0 2 18.78 14.66 0.31 o 4 0 2 516.85 504.59 7.77 o 5 0 2 21.61 23.21 0.48 o 6 0 2 199.11 197.83 3.35 o 7 0 2 6.09 4.12 0.31 o 8 0 2 73.61 66.78 2.16 o -8 1 2 24.60 24.19 1.00 o -7 1 2 106.80 112.63 1.70 o -6 1 2 50.52 49.60 0.87 o -5 1 2 274.70 267.30 3.04 o -4 1 2 1387.52 1362.69 14.93 o -3 1 2 372.86 356.01 3.93 o -2 1 2 6387.91 6013.00 58.05 o -1 1 2 795.79 755.09 8.13 o 0 1 2 2898.85 2699.86 29.31 o 1 1 2 779.02 739.54 8.13 o 2 1 2 6363.63 5967.31 64.55 o 3 1 2 378.80 358.11 3.93 o 4 1 2 1404.14 1396.66 14.91 o 5 1 2 268.92 261.58 3.46 o 6 1 2 47.06 45.60 0.94 o 7 1 2 110.92 114.90 3.16 o 8 1 2 25.71 24.81 1.17 o -8 2 2 15.91 15.39 0.58 o -7 2 2 27.27 29.16 0.67 o -6 2 2 293.62 294.07 3.81 o -5 2 2 74.96 74.14 0.95 o -4 2 2 2425.16 2451.05 26.16 o -3 2 2 213.37 210.68 2.81 o -2 2 2 400.23 361.39 3.66 o -1 2 2 31.31 24.23 0.47 o 0 2 2 3822.89 3545.86 38.94 o 1 2 2 26.10 23.81 0.67 o 2 2 2 433.24 385.85 4.08 o 3 2 2 200.19 195.54 2.27 o 4 2 2 2384.30 2407.50 26.14 o 5 2 2 69.88 67.14 0.91 o 6 2 2 290.18 279.73 4.77 o 7 2 2 26.71 28.48 1.17 o 8 2 2 17.33 16.99 1.00 o -8 3 2 14.08 13.35 0.58 o -7 3 2 38.22 38.78 0.87 o -6 3 2 719.96 717.86 9.13 o -5 3 2 108.92 109.73 1.37 o -4 3 2 506.06 536.55 5.80 o -3 3 2 969.99 954.57 9.23 o -2 3 2 296.65 299.82 3.29 o -1 3 2 1925.34 1841.60 17.89 o 0 3 2 6689.99 6261.20 68.55 o 1 3 2 1938.49 1851.87 20.38 o 2 3 2 283.40 279.83 3.71 o 3 3 2 959.22 933.83 12.81 o 4 3 2 492.93 513.49 5.74 o 5 3 2 113.92 114.09 1.94 o 6 3 2 728.10 726.40 16.32 o 7 3 2 39.13 39.30 1.50 o 8 3 2 14.91 13.66 0.83 o -8 4 2 137.27 127.33 2.41 o -7 4 2 18.73 21.33 0.64 o -6 4 2 39.01 37.10 0.77 o -5 4 2 67.55 63.28 0.89 o -4 4 2 110.26 112.32 1.47 o -3 4 2 3.65 3.94 0.18 o -2 4 2 1538.59 1530.91 14.76 o -1 4 2 75.30 68.74 0.81 o 0 4 2 985.37 991.58 9.63 o 1 4 2 69.88 65.68 0.93 o 2 4 2 1509.60 1511.32 19.36 o 3 4 2 3.92 4.44 0.25 o 4 4 2 120.85 122.07 2.00 o 5 4 2 68.23 66.28 1.83 o 6 4 2 35.44 32.47 1.33 o 7 4 2 18.10 20.65 1.00 o 8 4 2 135.70 129.23 3.50 o -8 5 2 85.18 78.71 1.41 o -7 5 2 19.45 18.63 0.60 o -6 5 2 181.25 174.83 2.71 o -5 5 2 153.04 153.98 2.71 o -4 5 2 164.51 166.62 1.78 o -3 5 2 210.44 198.86 2.05 o -2 5 2 330.69 324.46 3.23 o -1 5 2 1068.88 1065.36 9.31 o 0 5 2 80.02 86.83 0.94 o 1 5 2 1053.73 1038.90 10.27 o 2 5 2 330.90 319.42 4.20 o 3 5 2 213.91 196.96 3.24 o 4 5 2 164.57 167.69 4.00 o 5 5 2 155.09 157.87 3.83 o 6 5 2 177.40 174.35 4.33 o 7 5 2 20.77 20.98 1.00 o -7 6 2 26.28 24.65 0.67 o -6 6 2 42.60 40.36 0.87 o -5 6 2 47.78 45.80 0.87 o -4 6 2 184.26 185.21 1.98 o -3 6 2 134.75 131.65 1.43 o -2 6 2 403.44 380.99 3.82 o -1 6 2 73.21 83.69 0.83 o 0 6 2 487.24 487.94 4.80 o 1 6 2 76.88 87.22 1.75 o 2 6 2 404.59 385.63 5.00 o 3 6 2 136.95 129.04 1.82 o 4 6 2 186.21 189.84 4.50 o 5 6 2 48.83 48.46 1.50 o 6 6 2 44.70 44.80 1.50 o 7 6 2 27.22 26.14 1.17 o -7 7 2 20.19 21.29 0.67 o -6 7 2 0.12 -0.21 0.24 o -5 7 2 0.27 0.22 0.60 o -4 7 2 96.17 97.83 1.22 o -3 7 2 105.97 104.54 1.19 o -2 7 2 242.68 245.10 2.50 o -1 7 2 79.49 80.72 0.78 o 0 7 2 25.64 29.77 0.36 o 1 7 2 85.29 87.92 1.15 o 2 7 2 241.50 246.09 3.30 o 3 7 2 109.44 105.78 1.94 o 4 7 2 97.15 99.42 2.66 o 5 7 2 0.51 0.33 0.33 o 6 7 2 0.08 0.17 0.50 o 7 7 2 19.52 20.48 1.00 o -7 8 2 31.73 33.69 1.00 o -6 8 2 10.56 9.84 0.55 o -5 8 2 2.83 3.55 0.26 o -4 8 2 20.59 21.34 0.43 o -3 8 2 3.77 2.97 0.31 o -2 8 2 161.99 161.99 1.74 o -1 8 2 32.70 33.90 0.49 o 0 8 2 565.43 547.23 4.89 o 1 8 2 31.89 33.07 0.45 o 2 8 2 165.71 165.53 2.83 o 3 8 2 4.21 2.87 0.35 o 4 8 2 20.47 22.31 1.00 o 5 8 2 2.83 3.50 0.50 o 6 8 2 9.97 9.83 0.83 o 7 8 2 31.30 33.14 1.33 o -6 9 2 3.93 4.50 0.47 o -5 9 2 41.50 40.88 0.88 o -4 9 2 28.40 25.01 0.54 o -3 9 2 8.90 8.01 0.30 o -2 9 2 134.92 141.56 1.75 o -1 9 2 4.99 5.21 0.25 o 0 9 2 276.81 278.98 2.83 o 1 9 2 5.48 5.48 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