#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/79/2217959.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_2217959_Fobs loop_ _publ_author_name 'Siddiqui, Waseeq Ahmad' 'Ahmad, Saeed' 'Siddiqui, Hamid Latif' 'Parvez, Masood' _publ_section_title ; 2-Methyl-1,2-benzisothiazol-3(2H)-one 1,1-dioxide ; _journal_coeditor_code LH2597 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o724 _journal_volume 64 _journal_year 2008 _space_group_IT_number 11 _symmetry_space_group_name_Hall '-P 2yb' _symmetry_space_group_name_H-M 'P 1 21/m 1' _cell_angle_alpha 90.000 _cell_angle_beta 103.780 _cell_angle_gamma 90.000 _cell_length_a 7.4630 _cell_length_b 6.7610 _cell_length_c 8.7480 _exptl_crystal_F_000 204.00 _reflns_d_resolution_high 0.7716 _[local]_cod_data_source_file lh2597Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' Compound X' _shelx_refln_list_code 4 _shelx_F_calc_maximum 41.83 _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' '-x, -y, -z' 'x, -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 3 0 0 615.28 559.45 14.53 o 4 0 0 214.23 235.73 5.35 o 5 0 0 230.30 248.91 6.55 o 6 0 0 171.13 172.16 6.10 o 7 0 0 42.29 48.72 2.67 o 8 0 0 12.51 12.85 2.68 o 9 0 0 17.93 19.86 4.07 o 2 1 0 1.03 1.13 0.31 o 3 1 0 5.19 5.11 0.36 o 4 1 0 445.78 466.46 7.63 o 5 1 0 0.03 0.02 0.34 o 6 1 0 98.58 105.78 2.84 o 7 1 0 0.65 1.44 0.56 o 8 1 0 0.20 0.14 1.83 o 9 1 0 29.51 25.95 3.90 o 1 2 0 735.64 751.21 10.62 o 2 2 0 19.07 15.83 0.53 o 3 2 0 130.11 118.55 2.90 o 4 2 0 8.17 7.30 0.52 o 5 2 0 50.48 50.53 1.81 o 6 2 0 36.86 38.20 1.72 o 7 2 0 7.29 6.94 1.80 o 8 2 0 27.32 27.63 1.71 o 9 2 0 30.36 27.87 2.23 o 1 3 0 17.64 19.00 0.72 o 2 3 0 0.08 0.19 0.28 o 3 3 0 169.68 169.12 3.11 o 4 3 0 149.08 148.26 3.19 o 5 3 0 51.03 47.02 1.28 o 6 3 0 25.95 25.98 1.56 o 7 3 0 12.34 16.73 4.50 o 8 3 0 4.65 4.75 2.58 o 1 4 0 268.98 283.92 5.10 o 2 4 0 61.52 62.23 1.96 o 3 4 0 98.25 104.49 5.23 o 4 4 0 0.01 -0.01 0.48 o 5 4 0 50.36 51.98 2.36 o 6 4 0 33.30 29.44 1.73 o 7 4 0 13.08 12.57 1.58 o 8 4 0 16.88 16.81 3.70 o 1 5 0 385.39 392.38 8.27 o 2 5 0 23.86 22.40 1.33 o 3 5 0 12.43 11.10 1.08 o 4 5 0 147.24 152.06 4.20 o 5 5 0 1.51 1.93 0.94 o 6 5 0 47.09 47.33 2.45 o 7 5 0 0.15 1.11 2.02 o 1 6 0 118.97 129.78 3.63 o 2 6 0 96.69 100.41 3.23 o 3 6 0 62.61 66.03 2.64 o 4 6 0 6.90 7.31 1.23 o 5 6 0 30.93 29.44 1.94 o 6 6 0 34.81 31.60 2.84 o 1 7 0 70.99 76.08 3.62 o 2 7 0 4.90 5.68 1.37 o 3 7 0 0.02 0.09 2.03 o 4 7 0 32.93 29.54 3.51 o 5 7 0 0.02 -1.21 1.50 o 0 8 0 285.98 256.03 16.20 o 1 8 0 41.82 37.72 3.16 o 2 8 0 1.04 -0.09 0.62 o 3 8 0 11.86 7.09 1.99 o -9 0 1 0.07 0.83 2.14 o -8 0 1 6.71 6.88 1.31 o -7 0 1 122.40 134.42 5.00 o -6 0 1 258.31 269.75 7.91 o -5 0 1 58.51 67.37 2.05 o -4 0 1 674.10 703.54 14.97 o -3 0 1 1680.42 1622.16 38.10 o -2 0 1 19.16 20.24 0.67 o -1 0 1 4.70 5.59 0.28 o 2 0 1 477.70 462.39 12.14 o 3 0 1 598.63 647.89 16.48 o 4 0 1 544.69 556.32 20.75 o 5 0 1 182.45 182.55 5.38 o 6 0 1 44.14 38.54 1.85 o 7 0 1 27.09 30.92 3.78 o 8 0 1 1.68 8.01 2.53 o 9 0 1 2.13 -4.77 3.44 o -9 1 1 26.16 24.68 2.36 o -8 1 1 9.75 8.49 1.65 o -7 1 1 1.28 0.59 0.56 o -6 1 1 283.92 278.76 5.97 o -5 1 1 40.48 43.10 1.15 o -4 1 1 0.59 5.15 0.43 o -3 1 1 49.22 35.41 0.73 o -2 1 1 604.29 606.00 7.36 o 1 1 1 504.24 478.28 10.53 o 2 1 1 1005.97 993.94 17.01 o 3 1 1 983.10 985.36 17.11 o 4 1 1 137.14 155.12 3.56 o 5 1 1 77.78 79.56 2.30 o 6 1 1 9.65 7.78 1.24 o 7 1 1 21.85 25.56 1.61 o 8 1 1 17.87 15.09 1.61 o 9 1 1 1.22 4.96 1.72 o -9 2 1 1.78 2.71 1.97 o -8 2 1 0.02 0.98 1.76 o -7 2 1 224.20 245.35 6.26 o -6 2 1 120.83 127.08 2.79 o -5 2 1 372.43 371.41 5.76 o -4 2 1 362.25 380.13 8.59 o -3 2 1 45.36 57.33 1.06 o -2 2 1 61.96 66.20 1.10 o -1 2 1 1088.95 1141.46 21.77 o 0 2 1 1582.52 1728.82 55.90 o 1 2 1 288.61 314.41 4.44 o 2 2 1 7.56 5.84 0.52 o 3 2 1 18.88 22.63 1.28 o 4 2 1 120.44 116.56 4.54 o 5 2 1 348.88 328.66 10.91 o 6 2 1 127.87 122.69 3.70 o 7 2 1 45.06 47.55 2.32 o 8 2 1 1.62 0.28 1.18 o -8 3 1 25.32 24.48 2.28 o -7 3 1 5.40 5.02 1.52 o -6 3 1 401.20 401.00 9.47 o -5 3 1 21.81 17.72 1.12 o -4 3 1 124.48 122.40 2.69 o -3 3 1 39.22 35.74 1.02 o -2 3 1 9.32 14.86 0.49 o -1 3 1 792.31 839.11 10.82 o 0 3 1 1.01 0.33 0.26 o 1 3 1 48.75 47.50 1.01 o 2 3 1 12.67 12.14 0.61 o 3 3 1 197.65 223.35 7.51 o 4 3 1 0.04 1.09 0.93 o 5 3 1 1.37 1.48 0.31 o 6 3 1 29.56 27.68 1.90 o 7 3 1 1.13 2.31 1.08 o 8 3 1 18.92 18.91 2.08 o -8 4 1 0.27 -1.59 1.17 o -7 4 1 123.07 125.36 4.50 o -6 4 1 93.18 98.75 3.20 o -5 4 1 141.04 133.62 6.50 o -4 4 1 220.40 236.11 4.91 o -3 4 1 73.47 82.44 3.20 o -2 4 1 51.12 53.47 1.62 o -1 4 1 100.41 112.00 2.32 o 0 4 1 451.65 503.97 8.38 o 1 4 1 0.06 0.39 0.43 o 2 4 1 22.29 20.99 1.08 o 3 4 1 54.21 54.83 2.23 o 4 4 1 132.07 130.05 4.40 o 5 4 1 163.43 163.03 4.39 o 6 4 1 52.05 46.94 2.20 o 7 4 1 23.06 21.08 1.97 o 8 4 1 0.11 -0.56 1.46 o -7 5 1 0.04 -0.82 1.27 o -6 5 1 100.13 99.26 3.93 o -5 5 1 40.35 41.65 2.09 o -4 5 1 3.57 2.84 0.83 o -3 5 1 39.71 40.21 1.34 o -2 5 1 150.45 145.12 3.77 o -1 5 1 178.36 185.99 4.72 o 0 5 1 296.38 305.66 7.18 o 1 5 1 83.90 83.81 3.05 o 2 5 1 187.93 195.09 5.12 o 3 5 1 238.44 251.99 6.24 o 4 5 1 29.98 31.38 3.12 o 5 5 1 23.74 30.18 1.99 o 6 5 1 2.65 1.36 1.20 o 7 5 1 9.35 12.72 1.74 o -6 6 1 50.05 46.12 2.85 o -5 6 1 21.40 17.33 2.13 o -4 6 1 90.40 92.59 4.67 o -3 6 1 112.93 108.17 3.60 o -2 6 1 9.50 10.67 1.20 o -1 6 1 1.24 1.37 0.86 o 0 6 1 95.93 108.83 3.98 o 1 6 1 48.12 48.61 2.00 o 2 6 1 31.76 32.48 2.06 o 3 6 1 74.15 73.50 2.82 o 4 6 1 100.63 95.83 3.47 o 5 6 1 45.97 38.74 3.00 o 6 6 1 14.87 9.95 3.85 o -5 7 1 12.61 12.41 3.42 o -4 7 1 1.88 0.60 1.36 o -3 7 1 14.12 13.74 1.43 o -2 7 1 9.40 9.42 1.30 o -1 7 1 75.50 77.39 3.65 o 0 7 1 39.25 42.99 2.50 o 1 7 1 8.77 8.16 1.19 o 2 7 1 29.18 29.41 1.83 o 3 7 1 55.59 51.97 2.99 o 4 7 1 2.46 3.67 1.64 o 5 7 1 1.43 1.71 1.30 o -3 8 1 6.90 4.32 3.47 o -2 8 1 2.63 3.80 1.88 o -1 8 1 18.86 13.58 2.14 o 0 8 1 55.88 53.21 3.75 o 1 8 1 0.29 -0.76 1.37 o 2 8 1 1.18 -1.73 2.76 o 3 8 1 7.02 4.76 1.43 o -9 0 2 4.60 7.87 3.40 o -8 0 2 13.82 17.91 1.76 o -7 0 2 66.78 67.23 3.00 o -6 0 2 30.96 26.99 1.64 o -5 0 2 0.86 2.67 0.54 o -4 0 2 2.46 4.13 0.48 o -3 0 2 440.97 454.22 8.49 o -2 0 2 274.40 281.32 4.73 o -1 0 2 7.69 15.02 0.32 o 1 0 2 887.74 922.65 22.69 o 2 0 2 282.87 285.23 7.57 o 3 0 2 25.96 14.32 1.01 o 4 0 2 150.75 156.63 6.85 o 5 0 2 442.60 436.01 17.67 o 6 0 2 12.16 11.92 0.97 o 7 0 2 63.48 60.99 4.67 o 8 0 2 21.14 24.63 3.62 o -9 1 2 17.17 15.79 3.89 o -8 1 2 4.34 3.27 0.73 o -7 1 2 3.40 5.43 0.75 o -6 1 2 1.13 1.17 0.46 o -5 1 2 10.07 12.54 0.73 o -4 1 2 1003.36 1051.69 13.69 o -3 1 2 274.82 271.48 3.46 o -2 1 2 690.89 662.83 6.93 o -1 1 2 1140.01 1040.65 17.67 o 0 1 2 0.99 2.48 0.15 o 1 1 2 1309.46 1187.90 22.32 o 2 1 2 4.34 10.18 1.60 o 3 1 2 218.43 251.02 5.11 o 4 1 2 140.78 130.58 4.09 o 5 1 2 141.40 134.97 3.30 o 6 1 2 3.97 2.33 1.05 o 7 1 2 5.87 5.33 1.44 o 8 1 2 17.36 20.16 1.93 o -9 2 2 9.18 9.18 1.50 o -8 2 2 49.52 55.13 2.78 o -7 2 2 77.89 81.57 4.02 o -6 2 2 208.41 205.16 3.78 o -5 2 2 2.74 1.70 0.36 o -4 2 2 409.96 426.98 5.70 o -3 2 2 615.21 626.33 7.92 o -2 2 2 174.44 179.46 2.62 o -1 2 2 179.02 168.23 2.57 o 0 2 2 126.66 112.14 1.69 o 1 2 2 36.61 37.41 0.86 o 2 2 2 7.74 8.78 0.31 o 3 2 2 79.66 97.78 2.76 o 4 2 2 14.31 19.06 1.35 o 5 2 2 119.06 126.99 3.56 o 6 2 2 25.84 23.49 1.48 o 7 2 2 13.26 11.48 1.43 o 8 2 2 19.50 20.96 2.05 o -9 3 2 29.29 28.15 4.66 o -8 3 2 1.27 0.02 3.07 o -7 3 2 35.14 39.67 2.84 o -6 3 2 0.18 -0.54 1.48 o -5 3 2 144.23 142.79 3.27 o -4 3 2 636.03 658.57 10.22 o -3 3 2 24.84 29.25 0.75 o -2 3 2 628.62 665.15 19.30 o -1 3 2 0.94 0.27 0.31 o 0 3 2 193.45 207.41 3.10 o 1 3 2 76.55 65.06 1.21 o 2 3 2 182.34 204.49 4.03 o 3 3 2 18.40 20.23 0.76 o 4 3 2 5.23 3.92 1.00 o 5 3 2 145.91 148.22 4.16 o 6 3 2 26.70 22.55 1.58 o 7 3 2 7.29 6.40 2.48 o 8 3 2 26.57 26.30 2.42 o -8 4 2 22.39 23.87 2.59 o -7 4 2 36.70 36.55 2.04 o -6 4 2 91.72 93.80 3.36 o -5 4 2 8.57 6.30 0.98 o -4 4 2 112.52 118.31 3.27 o -3 4 2 333.56 330.58 5.52 o -2 4 2 0.03 0.62 0.44 o -1 4 2 45.25 43.14 1.41 o 0 4 2 183.13 186.05 3.58 o 1 4 2 55.95 54.39 1.40 o 2 4 2 6.26 10.78 0.94 o 3 4 2 4.73 5.31 0.76 o 4 4 2 15.20 18.75 0.80 o 5 4 2 96.53 100.85 7.26 o 6 4 2 16.41 15.81 1.75 o 7 4 2 11.50 11.22 1.94 o -7 5 2 0.59 1.90 1.16 o -6 5 2 0.25 -1.29 0.95 o -5 5 2 2.25 2.00 0.93 o -4 5 2 228.80 247.20 6.21 o -3 5 2 63.97 59.00 2.28 o -2 5 2 114.56 124.30 3.59 o -1 5 2 204.41 201.64 5.90 o 0 5 2 0.00 0.31 1.24 o 1 5 2 264.58 267.33 8.75 o 2 5 2 2.07 0.83 1.18 o 3 5 2 72.81 71.03 2.48 o 4 5 2 71.14 70.32 2.78 o 5 5 2 45.42 43.78 2.21 o 6 5 2 0.10 -1.25 1.37 o 7 5 2 2.60 0.75 1.39 o -7 6 2 19.68 9.85 1.71 o -6 6 2 18.22 15.02 2.25 o -5 6 2 1.45 0.11 1.22 o -4 6 2 11.17 12.26 1.79 o -3 6 2 104.22 108.65 3.52 o -2 6 2 31.39 28.74 2.19 o -1 6 2 0.69 0.62 1.03 o 0 6 2 147.52 158.30 5.64 o 1 6 2 54.18 54.87 2.26 o 2 6 2 23.83 28.04 1.61 o 3 6 2 1.48 1.45 0.93 o 4 6 2 19.82 18.01 2.34 o 5 6 2 68.07 69.78 8.00 o 6 6 2 5.40 3.24 1.62 o -5 7 2 12.65 12.20 2.09 o -4 7 2 74.30 67.46 3.40 o -3 7 2 1.34 0.60 1.48 o -2 7 2 48.40 58.81 3.18 o -1 7 2 21.40 18.84 1.87 o 0 7 2 2.25 3.04 1.39 o 1 7 2 44.49 43.84 2.21 o 2 7 2 0.59 0.47 1.21 o 3 7 2 13.87 12.53 2.72 o 4 7 2 15.34 14.41 1.81 o -3 8 2 57.48 54.05 3.74 o -2 8 2 0.11 0.49 1.65 o -1 8 2 6.18 9.08 2.05 o 0 8 2 7.26 7.64 1.88 o 1 8 2 1.22 0.34 1.31 o 2 8 2 0.01 -0.06 1.58 o 3 8 2 5.90 4.00 2.00 o -9 0 3 1.49 0.07 1.39 o -8 0 3 18.23 18.56 1.79 o -7 0 3 4.73 3.15 0.97 o -6 0 3 16.50 12.15 1.04 o -5 0 3 1.00 1.03 0.49 o -4 0 3 7.52 7.23 0.49 o -3 0 3 342.05 333.36 5.76 o -2 0 3 5.27 0.54 0.14 o -1 0 3 1728.43 1598.85 37.83 o 0 0 3 287.36 336.10 6.09 o 2 0 3 1121.37 1077.92 38.14 o 3 0 3 136.05 140.85 6.69 o 4 0 3 651.20 617.41 27.22 o 5 0 3 57.08 49.41 3.50 o 6 0 3 26.76 24.55 2.71 o 7 0 3 16.29 13.46 2.62 o 8 0 3 1.55 0.00 0.69 o -9 1 3 52.69 51.62 2.95 o -8 1 3 37.47 36.98 1.55 o -7 1 3 19.14 18.51 1.36 o -6 1 3 107.13 107.81 2.25 o -5 1 3 5.04 3.65 0.37 o -4 1 3 78.15 86.67 2.87 o -3 1 3 19.23 25.47 0.84 o -2 1 3 45.96 51.40 0.74 o -1 1 3 26.43 32.75 0.61 o 0 1 3 7.96 9.63 0.31 o 1 1 3 412.95 476.00 6.50 o 2 1 3 52.09 70.40 1.47 o 3 1 3 167.82 157.67 4.75 o 4 1 3 0.02 -0.32 0.86 o 5 1 3 236.11 252.91 8.30 o 6 1 3 74.91 67.63 3.89 o 7 1 3 32.96 42.88 3.08 o 8 1 3 51.75 47.36 2.87 o -9 2 3 14.97 15.28 2.01 o -8 2 3 16.21 18.53 1.21 o -7 2 3 18.55 19.30 1.05 o -6 2 3 3.14 2.66 0.86 o -5 2 3 177.46 176.47 5.19 o -4 2 3 99.59 87.71 1.48 o -3 2 3 17.33 24.43 1.53 o -2 2 3 314.97 300.97 3.88 o -1 2 3 139.51 115.84 1.78 o 0 2 3 62.80 58.08 0.86 o 1 2 3 440.93 401.77 5.68 o 2 2 3 99.09 98.84 1.74 o 3 2 3 19.90 15.91 0.91 o 4 2 3 152.01 149.98 4.98 o 5 2 3 61.02 57.83 2.17 o 6 2 3 0.05 1.15 1.00 o 7 2 3 11.54 10.11 1.55 o 8 2 3 0.32 0.02 1.37 o -9 3 3 41.11 46.20 3.27 o -8 3 3 66.48 68.48 2.83 o -7 3 3 9.94 9.42 1.14 o -6 3 3 228.16 237.56 8.91 o -5 3 3 28.98 21.02 1.59 o -4 3 3 336.52 344.75 5.84 o -3 3 3 61.07 54.28 1.13 o -2 3 3 317.58 321.54 4.73 o -1 3 3 179.55 167.88 2.54 o 0 3 3 37.71 38.92 0.93 o 1 3 3 0.09 -0.50 0.33 o 2 3 3 75.18 84.33 2.00 o 3 3 3 1.44 1.21 0.30 o 4 3 3 1.71 0.85 0.44 o 5 3 3 68.09 72.59 2.09 o 6 3 3 57.40 51.31 3.78 o 7 3 3 7.28 7.53 1.41 o -8 4 3 6.10 6.62 2.34 o -7 4 3 4.05 4.69 1.41 o -6 4 3 0.64 -0.13 1.34 o -5 4 3 50.11 50.06 3.47 o -4 4 3 51.90 47.41 1.87 o -3 4 3 0.84 0.37 0.35 o -2 4 3 101.05 105.50 2.33 o -1 4 3 152.86 146.47 3.31 o 0 4 3 3.25 4.51 0.51 o 1 4 3 255.11 246.15 4.56 o 2 4 3 109.10 108.93 2.69 o 3 4 3 14.62 12.46 1.13 o 4 4 3 130.49 137.47 9.25 o 5 4 3 38.23 45.96 2.37 o 6 4 3 1.73 3.71 1.66 o 7 4 3 8.27 6.68 1.51 o -7 5 3 7.30 8.20 1.77 o -6 5 3 27.51 25.26 1.77 o -5 5 3 2.94 2.29 0.90 o -4 5 3 10.25 12.56 2.06 o -3 5 3 0.06 -0.30 0.56 o -2 5 3 0.61 0.69 0.58 o -1 5 3 0.62 0.67 0.59 o 0 5 3 44.64 45.43 1.48 o 1 5 3 98.34 96.37 4.38 o 2 5 3 0.03 -0.51 0.74 o 3 5 3 71.23 70.57 2.51 o 4 5 3 0.62 1.63 1.18 o 5 5 3 109.45 110.07 6.64 o 6 5 3 31.30 28.15 2.76 o -6 6 3 4.71 4.01 2.42 o -5 6 3 5.63 4.46 1.15 o -4 6 3 3.39 8.15 1.80 o -3 6 3 5.75 4.07 0.69 o -2 6 3 8.49 9.87 1.08 o -1 6 3 109.31 108.65 4.33 o 0 6 3 9.36 6.28 1.10 o 1 6 3 135.81 133.39 4.14 o 2 6 3 117.92 128.58 4.06 o 3 6 3 8.51 10.05 1.49 o 4 6 3 104.24 107.01 4.03 o 5 6 3 18.27 19.69 2.08 o -5 7 3 0.78 1.07 1.61 o -4 7 3 19.67 20.95 2.07 o -3 7 3 0.96 2.04 1.07 o -2 7 3 4.51 6.62 1.58 o -1 7 3 1.06 3.04 1.39 o 0 7 3 2.87 0.41 1.30 o 1 7 3 13.87 10.43 1.63 o 2 7 3 1.76 0.21 1.79 o 3 7 3 8.79 7.34 1.41 o 4 7 3 0.07 1.38 1.79 o -3 8 3 7.28 5.36 3.31 o -2 8 3 19.70 21.99 2.49 o -1 8 3 7.27 7.59 1.78 o 0 8 3 2.12 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