#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/77/2217797.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_2217797_Fobs loop_ _publ_author_name 'Ahmad, Matloob' 'Siddiqui, Hamid Latif' 'Ahmad, Saeed' 'Irfan Ashiq, Muhammad' 'Tizzard, Graham John' _publ_section_title ; Methyl 4-acetoxy-2-methyl-2H-1,2-benzothiazine-3-carboxylate 1,1-dioxide ; _journal_coeditor_code KP2156 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o594 _journal_volume 64 _journal_year 2008 _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 97.876 _cell_angle_gamma 90.000 _cell_length_a 6.8917 _cell_length_b 24.1814 _cell_length_c 8.2861 _exptl_crystal_F_000 648.00 _reflns_d_resolution_high 0.7700 _[local]_cod_data_source_file kp2156Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 2007sot1199 in P2(1)/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 148.85 _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 1 0 0 138.08 99.27 8.25 o 2 0 0 1834.21 1882.86 51.89 o 3 0 0 684.47 799.21 23.03 o 4 0 0 273.40 385.73 18.49 o 5 0 0 250.72 311.08 21.18 o 6 0 0 48.44 74.34 16.79 o 7 0 0 69.10 96.67 20.37 o 1 1 0 4065.05 3385.80 91.32 o 2 1 0 1918.26 1904.89 34.92 o 3 1 0 758.18 791.97 15.37 o 4 1 0 1649.44 1808.18 42.26 o 5 1 0 377.50 451.37 49.91 o 6 1 0 198.25 213.25 24.79 o 7 1 0 325.14 321.10 23.53 o 1 2 0 7897.16 7583.80 160.23 o 2 2 0 41.97 42.32 3.68 o 3 2 0 730.36 788.74 16.63 o 4 2 0 311.13 341.70 14.34 o 5 2 0 228.29 177.55 35.29 o 6 2 0 159.31 155.44 12.24 o 7 2 0 121.79 168.04 37.68 o 1 3 0 8556.27 7690.86 149.10 o 2 3 0 7.07 17.69 2.15 o 3 3 0 1642.71 1772.40 37.94 o 4 3 0 82.88 90.07 6.47 o 5 3 0 433.36 400.80 27.30 o 6 3 0 214.67 146.07 28.29 o 7 3 0 1170.51 1259.16 90.92 o 0 4 0 20462.00 17421.16 437.69 o 1 4 0 579.47 497.54 10.38 o 2 4 0 2259.89 2370.54 42.69 o 3 4 0 528.86 620.79 16.30 o 4 4 0 275.63 294.94 9.52 o 5 4 0 1.99 -6.13 4.46 o 6 4 0 37.09 70.54 16.00 o 7 4 0 39.14 17.82 11.81 o 8 4 0 650.54 808.76 71.73 o 1 5 0 5103.73 4962.95 96.12 o 2 5 0 66.27 55.74 4.04 o 3 5 0 4435.62 4901.63 94.72 o 4 5 0 47.35 29.96 7.61 o 5 5 0 131.06 133.07 18.67 o 6 5 0 1242.06 1272.57 71.18 o 7 5 0 83.66 72.92 13.83 o 8 5 0 55.13 63.34 33.36 o 0 6 0 1164.99 1053.93 25.99 o 1 6 0 22156.62 21450.10 389.04 o 2 6 0 2222.38 2383.95 53.99 o 3 6 0 114.47 162.53 8.02 o 4 6 0 34.39 22.02 5.34 o 5 6 0 7.59 4.67 3.99 o 6 6 0 215.22 248.06 85.65 o 7 6 0 183.78 178.75 26.19 o 8 6 0 134.12 189.28 21.27 o 1 7 0 5254.84 4909.13 83.94 o 2 7 0 1706.93 1764.25 30.40 o 3 7 0 2584.32 2574.31 52.12 o 4 7 0 317.19 293.45 14.72 o 5 7 0 73.51 82.55 8.14 o 6 7 0 398.81 328.65 23.16 o 7 7 0 30.03 56.74 18.29 o 8 7 0 9.90 17.53 12.72 o 0 8 0 18177.11 17681.83 386.93 o 1 8 0 4735.89 4546.02 76.70 o 2 8 0 428.40 505.57 13.21 o 3 8 0 231.67 209.16 9.29 o 4 8 0 71.52 55.95 8.16 o 5 8 0 189.16 174.20 13.46 o 6 8 0 22.54 34.89 5.78 o 7 8 0 427.75 466.29 30.52 o 8 8 0 15.88 27.06 14.37 o 1 9 0 262.58 227.31 8.80 o 2 9 0 6869.81 7018.58 114.51 o 3 9 0 260.28 221.26 9.82 o 4 9 0 55.21 60.20 8.29 o 5 9 0 375.30 320.19 19.12 o 6 9 0 1115.60 1078.55 42.25 o 7 9 0 6.74 17.93 15.72 o 8 9 0 8.62 6.54 12.35 o 0 10 0 230.51 208.79 7.33 o 1 10 0 340.29 332.55 7.59 o 2 10 0 1878.13 2011.40 39.19 o 3 10 0 3.77 3.07 3.10 o 4 10 0 949.46 1029.81 37.46 o 5 10 0 32.91 33.63 10.07 o 6 10 0 68.61 41.04 10.86 o 7 10 0 207.31 261.77 36.76 o 8 10 0 120.12 127.79 17.67 o 1 11 0 73.28 49.90 2.65 o 2 11 0 609.40 632.72 17.79 o 3 11 0 184.57 198.53 9.01 o 4 11 0 92.60 51.61 15.22 o 5 11 0 226.79 185.04 22.94 o 6 11 0 250.41 267.32 26.59 o 7 11 0 37.91 32.64 14.09 o 8 11 0 85.45 87.58 15.88 o 0 12 0 149.02 124.87 6.24 o 1 12 0 2490.83 2586.13 47.69 o 2 12 0 6156.76 6706.26 137.27 o 3 12 0 6.31 8.77 3.28 o 4 12 0 1155.89 1193.52 41.48 o 5 12 0 35.18 32.44 8.06 o 6 12 0 34.04 20.49 8.86 o 7 12 0 252.40 288.27 23.07 o 8 12 0 341.80 435.75 42.40 o 1 13 0 439.58 348.37 9.31 o 2 13 0 1548.08 1597.49 36.22 o 3 13 0 160.49 175.11 11.57 o 4 13 0 5.99 -8.98 5.98 o 5 13 0 163.92 76.81 15.43 o 6 13 0 13.08 11.53 20.02 o 7 13 0 0.25 -2.94 12.26 o 8 13 0 0.88 2.57 12.84 o 0 14 0 302.40 297.54 11.67 o 1 14 0 3926.93 3860.00 78.53 o 2 14 0 1327.71 1388.17 33.55 o 3 14 0 136.38 92.67 13.77 o 4 14 0 176.09 151.51 16.95 o 5 14 0 0.54 -9.25 6.99 o 6 14 0 307.19 308.56 21.30 o 7 14 0 23.75 11.20 10.41 o 1 15 0 1018.98 1059.58 25.88 o 2 15 0 78.51 60.18 6.44 o 3 15 0 2045.26 2152.62 61.20 o 4 15 0 135.19 113.43 10.42 o 5 15 0 283.47 289.16 16.95 o 6 15 0 4.78 -3.26 8.21 o 7 15 0 18.43 22.48 12.72 o 0 16 0 19.32 -0.32 7.40 o 1 16 0 73.65 67.34 5.12 o 2 16 0 242.28 224.36 11.06 o 3 16 0 110.52 111.84 10.80 o 4 16 0 7.52 -9.53 6.51 o 5 16 0 125.01 77.90 19.67 o 6 16 0 4.83 1.68 11.04 o 7 16 0 10.98 23.07 20.42 o 1 17 0 994.90 1020.18 25.26 o 2 17 0 1975.94 1996.01 55.16 o 3 17 0 90.92 84.36 8.70 o 4 17 0 43.45 33.71 9.68 o 5 17 0 284.69 150.14 42.63 o 6 17 0 122.00 112.82 17.33 o 7 17 0 9.13 -0.39 16.10 o 0 18 0 2986.91 3146.96 106.47 o 1 18 0 717.16 716.35 21.19 o 2 18 0 66.24 49.96 7.62 o 3 18 0 11.85 13.86 6.07 o 4 18 0 697.54 756.40 46.94 o 5 18 0 177.86 210.11 20.16 o 6 18 0 12.48 12.67 19.85 o 7 18 0 181.58 241.42 26.64 o 1 19 0 189.90 161.41 7.45 o 2 19 0 38.49 33.47 5.01 o 3 19 0 509.84 517.82 20.20 o 4 19 0 87.13 88.80 10.47 o 5 19 0 0.22 7.22 11.21 o 6 19 0 50.93 25.81 22.93 o 7 19 0 0.59 -4.53 17.58 o 0 20 0 670.15 673.62 30.33 o 1 20 0 205.84 176.59 10.50 o 2 20 0 512.55 546.34 22.58 o 3 20 0 32.39 28.02 5.52 o 4 20 0 1.71 5.32 7.09 o 5 20 0 355.59 422.72 25.56 o 6 20 0 0.17 4.17 14.25 o 1 21 0 340.80 338.76 16.95 o 2 21 0 1438.69 1476.98 48.15 o 3 21 0 0.12 7.00 7.27 o 4 21 0 70.57 69.23 10.17 o 5 21 0 0.28 2.48 11.40 o 6 21 0 65.20 94.70 19.84 o 0 22 0 1567.72 1543.35 97.07 o 1 22 0 192.11 199.16 11.74 o 2 22 0 341.43 317.43 16.29 o 3 22 0 1.22 -0.45 5.73 o 4 22 0 26.76 34.04 8.67 o 5 22 0 20.56 23.50 24.82 o 6 22 0 43.74 27.78 16.68 o 1 23 0 9.03 6.57 5.65 o 2 23 0 511.25 526.82 24.26 o 3 23 0 135.53 150.02 15.65 o 4 23 0 65.79 41.67 10.49 o 5 23 0 12.13 21.29 15.76 o 6 23 0 158.63 183.05 31.14 o 0 24 0 273.11 261.51 41.07 o 1 24 0 327.17 337.74 24.83 o 2 24 0 1.60 6.00 8.65 o 3 24 0 454.21 505.90 28.31 o 4 24 0 39.76 18.86 17.82 o 5 24 0 283.84 258.00 36.00 o 1 25 0 224.34 235.51 15.30 o 2 25 0 15.54 -4.48 10.06 o 3 25 0 168.89 145.98 17.09 o 4 25 0 245.08 239.78 27.57 o 5 25 0 5.21 -3.83 19.69 o 0 26 0 185.95 156.65 100.52 o 1 26 0 576.20 631.32 38.93 o 2 26 0 2.68 -6.74 10.91 o 3 26 0 32.93 43.35 11.49 o 4 26 0 90.72 86.70 28.62 o 1 27 0 32.56 9.27 12.77 o 2 27 0 596.94 656.70 43.90 o 3 27 0 443.94 472.56 40.08 o 4 27 0 42.68 21.54 22.38 o 0 28 0 889.09 847.35 92.71 o 1 28 0 35.70 28.74 16.53 o 2 28 0 205.78 222.25 39.45 o 3 28 0 325.68 336.78 38.71 o 4 28 0 27.58 7.37 40.70 o 1 29 0 75.41 84.94 31.16 o 2 29 0 120.48 131.91 23.06 o 3 29 0 28.62 4.00 22.51 o 0 30 0 40.61 22.94 34.64 o 1 30 0 170.62 162.55 24.36 o 2 30 0 26.89 29.44 35.92 o 1 31 0 94.80 159.13 28.71 o -7 1 1 216.48 189.73 25.49 o -6 1 1 208.49 196.79 34.25 o -5 1 1 463.77 515.48 25.52 o -4 1 1 53.65 55.58 5.62 o -3 1 1 1721.79 1703.22 35.20 o -2 1 1 4406.42 4063.47 80.00 o -1 1 1 2696.32 2403.66 116.32 o 1 1 1 904.10 848.69 15.50 o 2 1 1 1130.87 1071.77 22.19 o 3 1 1 958.77 989.84 23.76 o 4 1 1 116.68 132.00 8.45 o 5 1 1 216.24 185.85 21.71 o 6 1 1 1156.22 1071.50 56.16 o 7 1 1 1012.65 1089.46 86.49 o 8 1 1 244.15 211.39 72.81 o -7 2 1 187.22 302.24 31.80 o -6 2 1 85.43 82.27 10.10 o -5 2 1 70.23 90.13 10.67 o -4 2 1 93.03 109.96 5.53 o -3 2 1 905.97 805.07 14.89 o -2 2 1 6635.86 6349.73 122.80 o -1 2 1 0.18 0.02 1.13 o 1 2 1 6273.63 5866.11 111.94 o 2 2 1 1542.74 1408.15 26.26 o 3 2 1 94.63 91.97 5.86 o 4 2 1 580.32 559.01 34.24 o 5 2 1 221.81 226.66 16.24 o 6 2 1 179.21 154.13 17.22 o 7 2 1 79.21 100.92 20.49 o 8 2 1 60.06 41.07 22.16 o -7 3 1 187.18 156.18 27.17 o -6 3 1 105.96 85.84 10.54 o -5 3 1 158.69 156.19 29.27 o -4 3 1 156.95 160.85 5.36 o -3 3 1 1386.28 1411.16 30.93 o -2 3 1 3527.30 3487.82 64.26 o -1 3 1 1655.84 1539.89 27.93 o 0 3 1 1197.55 1091.68 30.82 o 1 3 1 2078.31 2035.32 36.06 o 2 3 1 472.29 444.00 10.56 o 3 3 1 0.34 0.19 1.61 o 4 3 1 38.12 46.54 7.78 o 5 3 1 0.33 -2.38 8.76 o 6 3 1 105.33 111.94 10.57 o 7 3 1 135.22 157.28 13.81 o 8 3 1 1.00 23.39 57.33 o -6 4 1 240.52 237.92 14.22 o -5 4 1 271.61 253.04 14.25 o -4 4 1 36.89 36.89 4.03 o -3 4 1 376.90 443.74 11.06 o -2 4 1 7813.97 7633.67 142.67 o -1 4 1 2185.99 2121.96 42.65 o 0 4 1 2387.23 2204.00 37.61 o 1 4 1 4540.31 4489.21 86.24 o 2 4 1 618.06 698.21 15.73 o 3 4 1 556.28 579.91 14.05 o 4 4 1 1046.23 1152.04 34.95 o 5 4 1 460.75 411.40 27.40 o 6 4 1 509.34 484.53 38.37 o 7 4 1 202.49 149.15 48.17 o 8 4 1 128.50 172.75 35.89 o -6 5 1 151.51 177.25 14.88 o -5 5 1 250.11 214.84 10.45 o -4 5 1 2.39 1.12 3.67 o -3 5 1 528.86 554.33 11.43 o -2 5 1 219.31 212.79 6.89 o -1 5 1 2763.87 2572.41 51.19 o 0 5 1 1139.81 1019.58 18.86 o 1 5 1 1851.92 1835.75 30.84 o 2 5 1 205.09 243.16 5.95 o 3 5 1 1209.63 1265.38 28.25 o 4 5 1 89.77 64.34 6.17 o 5 5 1 38.33 42.52 6.24 o 6 5 1 609.96 555.87 58.71 o 7 5 1 317.26 308.09 114.40 o 8 5 1 109.47 117.11 33.44 o -7 6 1 52.41 36.14 10.34 o -6 6 1 60.49 56.99 10.21 o -5 6 1 8.37 8.18 5.03 o -4 6 1 189.32 164.90 9.58 o -3 6 1 36.48 54.27 4.31 o -2 6 1 1527.91 1677.18 31.04 o -1 6 1 16415.27 15511.92 249.88 o 0 6 1 6569.16 6272.95 112.54 o 1 6 1 5076.78 5134.43 92.82 o 2 6 1 80.06 87.80 4.11 o 3 6 1 3.78 2.73 3.82 o 4 6 1 141.07 116.25 7.98 o 5 6 1 52.87 55.31 7.02 o 6 6 1 47.55 36.29 7.37 o 7 6 1 9.87 8.54 22.94 o 8 6 1 5.68 41.86 25.22 o -7 7 1 169.38 172.22 17.63 o -6 7 1 0.03 6.42 6.60 o -5 7 1 1282.53 1270.16 42.80 o -4 7 1 1101.05 1145.35 27.67 o -3 7 1 387.53 410.03 10.59 o -2 7 1 1984.83 1941.49 36.29 o -1 7 1 96.03 51.28 2.47 o 0 7 1 3.58 5.71 1.12 o 1 7 1 208.06 244.84 7.00 o 2 7 1 659.43 663.25 16.94 o 3 7 1 834.30 832.06 19.26 o 4 7 1 1245.52 1359.55 34.74 o 5 7 1 10.57 6.06 7.00 o 6 7 1 754.01 692.76 45.62 o 7 7 1 1020.53 1249.20 51.93 o 8 7 1 103.85 113.75 122.54 o -7 8 1 11.59 31.72 9.86 o -6 8 1 1.15 -1.76 7.20 o -5 8 1 106.65 96.13 10.04 o -4 8 1 183.71 159.84 11.00 o -3 8 1 1088.58 1068.51 23.37 o -2 8 1 1028.67 902.16 19.71 o -1 8 1 2955.07 3138.71 52.29 o 0 8 1 800.05 808.88 13.98 o 1 8 1 38.68 29.23 2.26 o 2 8 1 4821.33 4944.74 78.97 o 3 8 1 16.19 13.69 2.81 o 4 8 1 1057.26 1030.86 51.75 o 5 8 1 509.78 558.27 34.28 o 6 8 1 163.93 138.89 12.73 o 7 8 1 98.93 79.26 13.02 o 8 8 1 51.46 40.60 33.98 o -7 9 1 8.08 26.25 10.40 o -6 9 1 56.56 32.33 8.79 o -5 9 1 648.17 632.25 23.91 o -4 9 1 17.19 -5.92 7.78 o -3 9 1 134.60 135.14 8.73 o -2 9 1 864.51 934.52 21.77 o -1 9 1 642.92 694.11 14.40 o 0 9 1 28.88 34.98 1.90 o 1 9 1 804.43 777.45 13.61 o 2 9 1 1401.06 1463.23 25.80 o 3 9 1 263.07 267.17 9.55 o 4 9 1 341.92 335.03 20.43 o 5 9 1 53.60 50.70 8.78 o 6 9 1 27.64 8.70 7.19 o 7 9 1 57.58 61.65 11.45 o 8 9 1 7.89 -11.38 23.67 o -7 10 1 13.48 -2.17 47.23 o -6 10 1 438.90 508.11 26.93 o -5 10 1 378.36 404.80 19.28 o -4 10 1 738.09 702.83 23.04 o -3 10 1 6307.93 6511.07 126.98 o -2 10 1 2685.06 3037.57 54.60 o -1 10 1 74.33 55.84 3.74 o 0 10 1 344.95 278.96 6.53 o 1 10 1 189.93 147.87 4.55 o 2 10 1 4868.71 5208.38 90.72 o 3 10 1 477.89 492.51 17.65 o 4 10 1 2023.83 1921.28 70.60 o 5 10 1 422.71 454.64 30.20 o 6 10 1 0.86 8.88 13.37 o 7 10 1 0.03 -8.78 9.78 o 8 10 1 316.41 361.98 57.67 o -8 11 1 28.01 46.59 22.93 o -7 11 1 161.52 160.96 30.65 o -6 11 1 226.59 215.00 16.11 o -5 11 1 676.59 693.15 26.87 o -4 11 1 80.47 70.84 11.21 o -3 11 1 44.93 60.53 4.93 o -2 11 1 2251.18 2352.51 44.11 o -1 11 1 703.03 665.30 14.34 o 0 11 1 1.24 4.86 1.46 o 1 11 1 5599.97 5822.82 100.93 o 2 11 1 2038.76 2192.75 42.77 o 3 11 1 898.12 929.00 28.08 o 4 11 1 116.18 96.95 9.68 o 5 11 1 406.30 426.88 35.90 o 6 11 1 535.84 498.24 42.31 o 7 11 1 83.56 63.23 28.20 o 8 11 1 3.13 17.49 29.65 o -8 12 1 25.83 6.96 17.92 o -7 12 1 16.11 9.59 12.38 o -6 12 1 17.25 9.67 7.70 o -5 12 1 48.52 61.78 9.03 o -4 12 1 123.30 113.93 7.41 o -3 12 1 463.33 566.06 19.55 o -2 12 1 630.32 558.36 14.24 o -1 12 1 46.29 47.97 2.56 o 0 12 1 81.39 103.56 3.65 o 1 12 1 1549.40 1628.39 30.13 o 2 12 1 93.61 100.59 4.84 o 3 12 1 93.77 100.83 11.96 o 4 12 1 240.06 247.60 12.96 o 5 12 1 118.69 111.56 14.14 o 6 12 1 101.12 110.47 14.76 o 7 12 1 86.41 102.54 23.88 o 8 12 1 11.74 9.49 16.76 o -8 13 1 96.85 114.21 23.39 o -7 13 1 15.28 20.84 17.09 o -6 13 1 25.71 10.10 9.12 o -5 13 1 72.64 57.08 9.19 o -4 13 1 389.60 358.94 26.82 o -3 13 1 5.49 4.62 3.85 o -2 13 1 54.14 61.20 5.52 o -1 13 1 803.65 758.78 18.70 o 0 13 1 761.56 739.85 17.16 o 1 13 1 805.80 857.85 18.24 o 2 13 1 530.53 491.05 17.82 o 3 13 1 581.24 577.14 19.72 o 4 13 1 93.64 105.36 9.27 o 5 13 1 73.98 47.95 10.73 o 6 13 1 8.82 9.83 8.83 o 7 13 1 294.88 205.69 141.61 o -8 14 1 0.11 16.83 29.97 o -7 14 1 0.44 -2.23 9.41 o -6 14 1 285.71 329.16 41.97 o -5 14 1 199.43 165.58 14.76 o -4 14 1 34.74 30.87 7.14 o -3 14 1 625.48 677.85 26.51 o -2 14 1 87.85 95.82 5.78 o -1 14 1 65.91 76.53 5.15 o 0 14 1 86.54 91.47 4.36 o 1 14 1 22.04 29.61 3.09 o 2 14 1 170.86 203.19 9.92 o 3 14 1 59.55 60.32 6.98 o 4 14 1 15.62 -11.77 11.32 o 5 14 1 642.05 621.72 31.79 o 6 14 1 226.32 126.67 51.13 o 7 14 1 0.01 -17.73 11.82 o -7 15 1 12.26 -28.29 41.65 o -6 15 1 85.46 37.98 18.06 o -5 15 1 161.51 122.28 17.90 o -4 15 1 338.54 270.42 16.36 o -3 15 1 263.00 276.97 13.35 o -2 15 1 39.40 42.58 4.56 o -1 15 1 3.89 5.78 2.35 o 0 15 1 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