#------------------------------------------------------------------------------ #$Date: 2009-05-03 21:56:13 +0300 (Sun, 03 May 2009) $ #$Revision: 691 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2221096.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_2221096_Fobs loop_ _publ_author_name 'Babar, Tariq Mahmood' 'Qadeer, Ghulam' 'Rama, Nasim Hasan' 'Khawar Rauf, Muhammad' 'Wong, Wai-Yeung' _publ_section_title ; 3-(4-Fluorobenzyl)-1H-isochromene-1-thione ; _journal_coeditor_code HK2617 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o500 _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 95.026 _cell_angle_gamma 90.000 _cell_length_a 8.7346 _cell_length_b 17.9516 _cell_length_c 8.4481 _exptl_crystal_F_000 560.00 _reflns_d_resolution_high 0.7503 _[local]_cod_data_source_file hk2617Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' wy1916wc in P2(1)/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 123.78 _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 6 0 0 84.89 47.49 1.63 o 7 0 0 93.12 81.93 1.73 o 8 0 0 24.00 26.50 1.09 o 9 0 0 36.17 37.08 1.95 o 10 0 0 2.14 2.76 1.14 o 1 1 0 31.88 45.86 1.14 o 2 1 0 11749.73 12306.98 146.56 o 3 1 0 8004.02 8535.95 101.06 o 4 1 0 60.01 91.74 1.31 o 5 1 0 255.25 266.43 3.41 o 6 1 0 16.69 15.64 0.58 o 7 1 0 0.08 0.87 0.44 o 9 1 0 20.63 21.31 1.15 o 10 1 0 0.19 0.33 0.98 o 11 1 0 9.77 12.85 1.63 o 1 2 0 3674.57 3959.13 47.48 o 2 2 0 15262.62 16093.60 191.68 o 3 2 0 932.77 1011.19 12.84 o 4 2 0 152.45 148.94 2.00 o 5 2 0 637.46 705.33 8.58 o 6 2 0 70.21 53.97 0.97 o 7 2 0 2.37 1.63 0.38 o 8 2 0 28.43 32.61 1.05 o 9 2 0 0.06 -0.12 0.53 o 10 2 0 0.26 0.81 1.14 o 11 2 0 2.76 2.93 1.30 o 1 3 0 3592.23 3968.35 47.32 o 2 3 0 10484.97 11512.66 136.58 o 3 3 0 197.65 209.29 4.33 o 4 3 0 389.93 375.38 8.31 o 5 3 0 143.90 161.79 2.19 o 6 3 0 6.21 8.72 0.44 o 7 3 0 24.67 22.27 0.87 o 8 3 0 1.44 0.38 0.47 o 9 3 0 20.60 19.63 1.09 o 10 3 0 2.78 4.39 1.30 o 11 3 0 0.03 0.98 1.14 o 0 4 0 471.06 493.08 10.25 o 1 4 0 1823.97 2029.30 24.19 o 2 4 0 12694.68 14191.06 168.03 o 3 4 0 187.10 201.37 2.31 o 4 4 0 1572.87 1769.64 21.09 o 5 4 0 1190.74 1154.43 13.86 o 6 4 0 58.30 57.08 0.99 o 7 4 0 219.12 206.56 3.06 o 8 4 0 15.16 14.80 1.03 o 9 4 0 33.85 33.58 1.38 o 10 4 0 0.30 1.03 0.74 o 11 4 0 0.22 -0.49 1.14 o 2 5 0 44.58 35.35 0.49 o 3 5 0 801.25 772.92 9.27 o 4 5 0 5440.00 5874.97 69.57 o 5 5 0 1392.38 1379.16 23.40 o 6 5 0 305.99 297.54 3.47 o 7 5 0 0.93 2.23 0.74 o 8 5 0 30.20 27.98 1.20 o 9 5 0 6.41 8.23 1.46 o 10 5 0 52.35 53.21 1.78 o 11 5 0 0.41 0.16 1.30 o 0 6 0 2469.56 2563.72 38.47 o 1 6 0 186.37 152.47 1.69 o 2 6 0 971.91 972.31 10.12 o 3 6 0 7.63 6.01 0.52 o 4 6 0 790.47 879.94 9.58 o 5 6 0 52.35 34.43 0.72 o 6 6 0 454.71 453.72 7.17 o 7 6 0 887.35 904.78 14.12 o 8 6 0 1.05 1.89 0.74 o 9 6 0 3.87 3.42 1.30 o 10 6 0 7.20 5.13 0.97 o 11 6 0 9.39 11.55 1.63 o 1 7 0 17.18 30.30 0.66 o 2 7 0 1095.02 1134.06 10.67 o 3 7 0 18.61 44.08 0.67 o 4 7 0 12.89 16.21 0.37 o 5 7 0 74.03 62.66 1.17 o 6 7 0 417.25 416.41 5.57 o 7 7 0 66.21 61.68 1.78 o 8 7 0 141.65 120.50 2.64 o 9 7 0 23.34 21.82 1.54 o 10 7 0 1.91 2.67 1.71 o 11 7 0 1.11 2.44 1.30 o 0 8 0 3.95 9.09 0.30 o 1 8 0 38.99 30.10 0.70 o 2 8 0 367.38 425.12 4.10 o 3 8 0 33.68 28.03 0.53 o 4 8 0 102.29 92.03 1.28 o 5 8 0 1.30 1.14 0.37 o 6 8 0 122.75 119.38 1.95 o 7 8 0 55.09 52.06 1.66 o 8 8 0 9.80 9.90 0.98 o 9 8 0 11.92 11.45 1.09 o 10 8 0 7.14 9.57 1.09 o 1 9 0 578.65 668.95 6.37 o 2 9 0 0.05 0.76 0.23 o 3 9 0 171.69 173.09 1.82 o 4 9 0 0.03 2.04 1.06 o 5 9 0 527.53 531.77 5.91 o 6 9 0 81.16 78.39 1.68 o 7 9 0 49.34 48.99 2.52 o 8 9 0 161.06 145.49 3.10 o 9 9 0 49.76 43.64 1.66 o 10 9 0 3.32 3.25 0.92 o 0 10 0 993.72 1065.70 13.04 o 1 10 0 64.15 44.19 0.65 o 2 10 0 599.51 603.68 6.40 o 3 10 0 40.50 42.50 0.77 o 4 10 0 18.11 16.80 0.58 o 5 10 0 0.43 1.11 0.38 o 6 10 0 69.97 69.77 1.46 o 7 10 0 94.14 82.15 2.13 o 8 10 0 33.11 31.09 1.43 o 9 10 0 29.37 29.07 1.43 o 10 10 0 1.63 1.51 0.90 o 1 11 0 181.04 179.67 2.11 o 2 11 0 76.02 61.48 0.93 o 3 11 0 368.06 370.12 4.16 o 4 11 0 157.14 149.36 1.95 o 5 11 0 330.63 307.74 3.94 o 6 11 0 206.88 202.55 2.99 o 7 11 0 52.27 46.45 2.28 o 8 11 0 27.91 23.75 1.26 o 9 11 0 0.11 0.73 0.80 o 10 11 0 23.00 21.68 1.46 o 0 12 0 7.77 4.71 0.33 o 1 12 0 311.42 296.33 2.98 o 2 12 0 112.97 110.50 2.09 o 3 12 0 8.14 7.51 0.47 o 4 12 0 411.61 416.98 4.75 o 5 12 0 49.77 42.91 1.48 o 6 12 0 6.65 10.19 0.74 o 7 12 0 11.51 10.90 1.03 o 8 12 0 4.00 6.29 0.92 o 9 12 0 0.01 0.37 0.86 o 1 13 0 290.46 296.21 3.01 o 2 13 0 0.75 0.10 0.54 o 3 13 0 0.02 -0.23 0.33 o 4 13 0 14.00 14.32 0.89 o 5 13 0 47.34 45.71 0.97 o 6 13 0 11.51 9.66 0.67 o 7 13 0 2.81 2.11 0.74 o 8 13 0 5.41 6.06 0.92 o 9 13 0 0.01 -0.08 1.06 o 0 14 0 185.41 186.80 4.39 o 1 14 0 0.51 1.19 0.38 o 2 14 0 17.30 18.88 1.48 o 3 14 0 4.78 2.86 0.71 o 4 14 0 1.14 1.47 0.37 o 5 14 0 15.59 14.69 0.64 o 6 14 0 37.50 33.94 0.89 o 7 14 0 2.19 0.73 0.69 o 8 14 0 0.69 0.95 0.74 o 9 14 0 3.16 2.20 0.92 o 1 15 0 2.59 1.89 0.52 o 2 15 0 380.89 385.75 5.07 o 3 15 0 8.36 7.64 0.69 o 4 15 0 8.43 8.33 0.52 o 5 15 0 13.14 11.62 0.63 o 6 15 0 31.85 24.36 0.94 o 7 15 0 1.73 1.38 0.74 o 8 15 0 5.22 3.67 1.46 o 0 16 0 430.41 408.67 9.27 o 1 16 0 64.52 65.29 1.61 o 2 16 0 98.02 94.83 1.69 o 3 16 0 148.82 129.31 2.15 o 4 16 0 1.03 0.46 0.43 o 5 16 0 14.55 13.11 0.63 o 6 16 0 4.12 5.53 0.62 o 7 16 0 0.63 1.11 0.74 o 8 16 0 4.87 7.31 1.03 o 1 17 0 133.58 130.11 2.64 o 2 17 0 35.45 34.94 1.00 o 3 17 0 83.94 82.02 1.56 o 4 17 0 27.85 28.40 0.90 o 5 17 0 8.87 9.83 0.72 o 6 17 0 17.93 15.13 1.03 o 7 17 0 5.73 7.48 1.30 o 8 17 0 7.08 11.22 1.63 o 0 18 0 25.00 21.79 1.46 o 1 18 0 21.47 20.62 2.11 o 2 18 0 6.12 8.16 0.56 o 3 18 0 33.83 32.59 1.00 o 4 18 0 1.12 0.87 0.47 o 5 18 0 2.99 4.49 0.56 o 6 18 0 22.53 26.52 1.03 o 7 18 0 28.28 32.87 1.49 o 1 19 0 31.80 27.41 1.14 o 2 19 0 0.57 0.49 0.61 o 3 19 0 1.87 1.25 0.47 o 4 19 0 2.46 3.31 0.56 o 5 19 0 12.67 15.29 0.87 o 6 19 0 4.85 6.53 1.87 o 7 19 0 5.54 5.69 1.30 o 0 20 0 18.23 17.40 1.30 o 1 20 0 0.62 0.33 0.57 o 2 20 0 16.20 12.21 1.06 o 3 20 0 18.64 18.24 0.96 o 4 20 0 1.41 1.57 0.56 o 5 20 0 18.94 22.12 1.00 o 6 20 0 6.72 7.67 0.92 o 1 21 0 8.49 7.00 0.80 o 2 21 0 1.06 0.16 0.57 o 3 21 0 34.70 29.55 1.03 o 4 21 0 54.48 54.54 1.47 o 5 21 0 33.74 32.81 1.19 o 0 22 0 15.16 17.56 1.46 o 1 22 0 2.48 2.62 0.69 o 2 22 0 7.80 7.96 0.98 o 3 22 0 5.30 7.14 0.86 o 4 22 0 2.78 4.74 0.89 o 1 23 0 11.29 9.82 0.97 o 2 23 0 52.65 51.16 1.72 o 3 23 0 26.00 28.62 1.79 o -11 1 1 5.88 5.04 1.30 o -10 1 1 7.13 5.95 0.92 o -8 1 1 103.19 103.43 1.69 o -7 1 1 22.69 21.87 0.86 o -6 1 1 4.02 6.99 0.57 o -5 1 1 3.70 4.45 0.39 o -4 1 1 307.95 309.67 4.77 o -3 1 1 1123.14 1296.36 18.97 o -2 1 1 16.09 19.27 0.46 o -1 1 1 6377.66 6592.14 96.36 o 0 1 1 8.60 11.48 0.41 o 1 1 1 1200.20 1329.65 14.15 o 2 1 1 424.43 431.77 6.78 o 3 1 1 241.92 250.23 2.80 o 4 1 1 60.85 53.94 0.76 o 5 1 1 71.14 67.25 0.96 o 6 1 1 0.02 0.39 0.25 o 7 1 1 15.65 11.79 1.03 o 8 1 1 0.75 0.28 0.41 o 9 1 1 2.78 3.00 0.59 o 10 1 1 5.63 7.32 1.30 o 11 1 1 0.17 0.49 1.30 o -11 2 1 11.73 10.90 1.63 o -10 2 1 14.18 13.66 1.63 o -9 2 1 26.39 26.84 1.54 o -8 2 1 47.38 34.64 1.63 o -7 2 1 0.81 1.08 0.57 o -6 2 1 93.58 111.60 1.66 o -5 2 1 69.37 98.80 1.71 o -4 2 1 72.04 57.45 0.90 o -3 2 1 748.10 831.44 9.98 o -2 2 1 2502.72 2686.53 39.10 o -1 2 1 420.88 432.34 6.44 o 0 2 1 1661.89 1611.53 23.82 o 1 2 1 2170.11 2361.04 34.52 o 2 2 1 1984.69 2033.78 44.56 o 3 2 1 1204.84 1144.41 13.63 o 4 2 1 72.73 85.93 0.98 o 5 2 1 951.63 951.39 9.11 o 6 2 1 1.32 1.76 0.33 o 7 2 1 257.24 249.81 3.05 o 8 2 1 3.92 5.73 0.56 o 9 2 1 0.39 0.81 0.69 o 10 2 1 2.29 3.90 1.30 o 11 2 1 7.68 9.59 1.46 o -11 3 1 7.70 10.90 1.63 o -10 3 1 0.06 0.00 1.14 o -9 3 1 12.61 11.93 1.87 o -8 3 1 0.99 1.14 0.81 o -7 3 1 26.36 30.21 1.02 o -6 3 1 617.82 609.35 9.16 o -5 3 1 0.56 1.02 0.30 o -4 3 1 92.68 98.49 1.40 o -3 3 1 458.49 455.33 5.54 o -2 3 1 1085.96 1143.94 16.73 o -1 3 1 174.43 194.25 2.44 o 0 3 1 2755.44 2686.43 27.77 o 1 3 1 213.42 245.13 3.06 o 2 3 1 345.21 276.16 3.25 o 3 3 1 1725.47 1817.26 17.43 o 4 3 1 526.73 548.77 5.30 o 5 3 1 26.91 31.28 0.75 o 6 3 1 6.60 10.15 0.52 o 7 3 1 108.66 98.41 1.48 o 8 3 1 0.29 0.24 0.57 o 9 3 1 23.35 22.82 1.87 o 10 3 1 27.01 33.99 2.11 o 11 3 1 8.87 12.85 1.79 o -11 4 1 0.03 0.00 1.14 o -10 4 1 2.09 0.16 1.14 o -9 4 1 5.07 6.65 1.22 o -8 4 1 153.23 149.29 4.07 o -7 4 1 6.06 7.18 0.62 o -6 4 1 233.80 257.73 4.20 o -5 4 1 236.74 229.11 3.00 o -4 4 1 390.49 429.87 5.32 o -3 4 1 2111.08 2246.87 49.68 o -2 4 1 258.42 220.00 2.82 o -1 4 1 468.08 441.97 5.35 o 0 4 1 1719.29 1721.31 17.79 o 1 4 1 253.02 282.89 2.77 o 2 4 1 0.08 1.17 0.12 o 3 4 1 2.27 1.50 0.15 o 4 4 1 14.26 28.55 0.52 o 5 4 1 739.19 722.48 6.97 o 6 4 1 1.19 2.66 0.36 o 7 4 1 166.96 167.57 3.21 o 8 4 1 21.93 20.33 1.15 o 9 4 1 0.08 0.33 0.69 o 10 4 1 4.56 5.74 0.97 o 11 4 1 9.23 10.41 1.63 o -11 5 1 7.41 10.73 1.63 o -10 5 1 8.26 5.80 0.92 o -9 5 1 0.03 0.33 0.81 o -8 5 1 7.98 7.81 1.14 o -7 5 1 140.70 142.71 4.47 o -6 5 1 185.73 186.28 3.16 o -5 5 1 288.83 301.99 4.77 o -4 5 1 791.30 831.82 12.42 o -3 5 1 71.21 70.96 1.95 o -2 5 1 54.38 69.78 1.03 o -1 5 1 349.76 338.94 6.35 o 0 5 1 128.17 113.76 1.18 o 1 5 1 478.77 473.84 5.82 o 2 5 1 1620.11 1609.81 23.45 o 3 5 1 755.60 908.95 10.52 o 4 5 1 1.34 4.01 0.33 o 5 5 1 0.35 0.98 0.65 o 6 5 1 34.05 34.85 1.20 o 7 5 1 106.83 108.34 2.36 o 8 5 1 2.44 2.18 0.74 o 9 5 1 79.53 86.68 2.24 o 10 5 1 6.87 7.19 1.03 o 11 5 1 8.99 7.81 1.63 o -11 6 1 2.86 5.04 1.46 o -10 6 1 6.44 6.16 0.97 o -9 6 1 27.26 23.64 1.20 o -8 6 1 110.37 121.48 3.58 o -7 6 1 7.32 7.96 2.03 o -6 6 1 14.06 11.86 0.78 o -5 6 1 48.25 54.48 1.32 o -4 6 1 632.28 730.97 18.38 o -3 6 1 341.76 401.87 5.04 o -2 6 1 0.39 2.28 0.23 o -1 6 1 576.03 530.81 7.68 o 0 6 1 656.28 732.05 6.90 o 1 6 1 0.05 0.71 0.12 o 2 6 1 21.68 17.26 0.42 o 3 6 1 137.09 165.75 2.85 o 4 6 1 367.95 377.40 4.20 o 5 6 1 209.81 221.75 2.59 o 6 6 1 54.68 50.98 1.43 o 7 6 1 29.70 33.81 4.39 o 8 6 1 8.51 10.29 0.97 o 9 6 1 125.44 121.95 2.75 o 10 6 1 2.04 4.97 0.97 o 11 6 1 8.32 8.97 1.14 o -10 7 1 0.16 0.99 0.86 o -9 7 1 2.45 5.04 1.30 o -8 7 1 1.48 0.40 0.98 o -7 7 1 120.52 122.81 2.41 o -6 7 1 1.61 1.85 0.54 o -5 7 1 168.35 155.83 2.70 o -4 7 1 330.26 364.88 5.69 o -3 7 1 253.91 270.35 3.47 o -2 7 1 1441.19 1729.99 25.36 o -1 7 1 0.72 2.67 0.31 o 0 7 1 50.71 61.07 1.29 o 1 7 1 23.38 23.93 0.44 o 2 7 1 165.02 143.43 1.49 o 3 7 1 661.52 703.59 6.68 o 4 7 1 65.28 85.45 1.36 o 5 7 1 228.66 250.73 3.40 o 6 7 1 179.93 173.15 3.90 o 7 7 1 61.13 63.15 2.85 o 8 7 1 106.73 104.10 2.41 o 9 7 1 76.59 74.15 2.13 o 10 7 1 15.34 15.93 1.26 o -10 8 1 3.00 4.58 0.92 o -9 8 1 1.94 3.24 0.86 o -8 8 1 31.16 32.84 1.43 o -7 8 1 125.77 123.53 2.47 o -6 8 1 181.21 179.50 3.16 o -5 8 1 188.93 173.87 3.66 o -4 8 1 224.63 246.61 3.25 o -3 8 1 0.47 3.84 0.30 o -2 8 1 2108.42 2254.71 23.32 o -1 8 1 1672.75 1690.59 15.81 o 0 8 1 0.70 11.37 1.34 o 1 8 1 50.90 55.16 0.87 o 2 8 1 32.69 47.61 0.87 o 3 8 1 5.34 4.09 0.32 o 4 8 1 25.35 24.12 0.50 o 5 8 1 11.98 7.02 0.57 o 6 8 1 180.70 192.42 3.56 o 7 8 1 307.97 296.81 5.22 o 8 8 1 66.47 68.71 1.95 o 9 8 1 6.20 6.19 0.97 o 10 8 1 16.16 15.10 1.20 o -10 9 1 5.57 6.24 0.97 o -9 9 1 41.85 40.86 1.55 o -8 9 1 4.30 2.44 0.86 o -7 9 1 201.73 197.88 3.56 o -6 9 1 37.79 40.21 1.25 o -5 9 1 291.69 313.22 7.64 o -4 9 1 436.68 386.13 4.94 o -3 9 1 429.59 445.11 5.60 o -2 9 1 83.74 104.46 1.38 o -1 9 1 264.47 343.29 3.76 o 0 9 1 2228.29 2438.47 27.49 o 1 9 1 648.94 587.12 5.61 o 2 9 1 159.56 109.83 1.64 o 3 9 1 243.98 261.37 2.66 o 4 9 1 303.65 281.71 3.23 o 5 9 1 2.77 1.96 0.61 o 6 9 1 12.46 14.48 1.15 o 7 9 1 209.89 215.60 4.02 o 8 9 1 25.98 29.23 1.43 o 9 9 1 6.13 11.64 1.15 o 10 9 1 0.21 0.24 0.86 o -10 10 1 30.12 38.35 1.66 o -9 10 1 4.68 5.46 0.92 o -8 10 1 28.92 31.23 1.38 o -7 10 1 0.02 -0.47 0.47 o -6 10 1 380.56 379.68 6.15 o -5 10 1 95.87 93.86 4.07 o -4 10 1 43.43 40.89 0.93 o -3 10 1 345.40 310.95 4.94 o -2 10 1 49.14 36.73 0.62 o -1 10 1 955.26 979.13 9.26 o 0 10 1 30.44 28.16 0.66 o 1 10 1 1141.40 1222.59 11.48 o 2 10 1 746.42 870.12 8.25 o 3 10 1 0.24 0.18 0.21 o 4 10 1 449.54 441.14 4.91 o 5 10 1 429.14 428.41 4.85 o 6 10 1 186.24 190.18 5.29 o 7 10 1 294.75 274.43 4.94 o 8 10 1 46.67 39.36 1.49 o 9 10 1 5.25 5.19 0.97 o 10 10 1 0.21 0.08 0.92 o -10 11 1 0.02 0.33 1.30 o -9 11 1 7.77 9.86 1.03 o -8 11 1 5.45 7.54 0.97 o -7 11 1 0.20 -0.39 0.52 o -6 11 1 37.80 38.63 1.55 o -5 11 1 1.70 2.40 0.57 o -4 11 1 49.43 45.59 1.00 o -3 11 1 137.51 168.58 2.41 o -2 11 1 0.60 2.89 0.30 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