#------------------------------------------------------------------------------ #$Date: 2012-09-11 12:26:43 +0300 (Tue, 11 Sep 2012) $ #$Revision: 66590 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/50/2235084.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_2235084_Fobs loop_ _publ_author_name 'Arshad, Muhammad Nadeem' 'Khan, Islam Ullah' 'Zia-ur-Rehman, Muhammad' 'Ahmed, Waseem' 'Asiri, Abdullah M.' _publ_section_title ; Methyl 2-butyl-4-hydroxy-1,1-dioxo-2H-1,2-benzothiazine-3-carboxylate ; _journal_coeditor_code IM2370 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1663 _journal_volume 68 _journal_year 2012 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 91.741 _cell_angle_gamma 90.000 _cell_length_a 25.1734 _cell_length_b 9.2802 _cell_length_c 12.5306 _exptl_crystal_F_000 1312.00 _reflns_d_resolution_high 0.7461 _[local]_cod_data_source_file im2370Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 10045 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 342.58 _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, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -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 4 0 0 49253.08 58830.43 1157.86 o 6 0 0 117361.54 137813.08 4547.79 o 8 0 0 190.38 288.60 12.43 o 10 0 0 27771.49 31562.02 622.30 o 12 0 0 1943.41 2004.92 73.61 o 14 0 0 10601.11 12876.85 261.88 o 16 0 0 61.39 52.41 9.00 o 18 0 0 2639.55 2811.80 68.68 o 20 0 0 2455.75 2847.42 71.17 o 22 0 0 1033.43 941.43 34.52 o 24 0 0 2200.31 2386.11 79.11 o 26 0 0 3872.52 4248.47 184.41 o 28 0 0 6086.58 7051.72 284.47 o 30 0 0 1741.59 1982.72 117.22 o 32 0 0 185.17 247.30 48.60 o 1 1 0 23018.63 27724.49 425.76 o 3 1 0 6176.15 7382.45 114.28 o 5 1 0 6390.39 7288.35 93.73 o 7 1 0 6708.75 8337.30 129.02 o 9 1 0 4291.12 5396.60 79.18 o 11 1 0 15779.78 19736.27 277.83 o 13 1 0 670.43 789.34 17.66 o 15 1 0 636.33 863.32 19.47 o 17 1 0 99.54 77.85 7.51 o 19 1 0 133.98 138.49 9.51 o 21 1 0 42.49 41.58 7.72 o 23 1 0 844.31 949.30 33.84 o 25 1 0 0.07 7.06 10.67 o 27 1 0 10.68 15.57 12.64 o 29 1 0 528.46 553.28 42.45 o 31 1 0 7.84 21.41 20.70 o 33 1 0 409.41 436.00 61.47 o 0 2 0 24336.83 31106.50 609.66 o 2 2 0 11910.87 15231.60 212.73 o 4 2 0 21344.14 26693.42 407.69 o 6 2 0 196.52 268.50 7.28 o 8 2 0 3086.38 3821.08 57.38 o 10 2 0 3648.59 4222.73 63.99 o 12 2 0 13700.86 17038.38 219.60 o 14 2 0 1452.52 1752.85 28.46 o 16 2 0 1433.76 1545.77 26.68 o 18 2 0 2619.66 3342.46 50.82 o 20 2 0 519.32 642.97 18.00 o 22 2 0 480.16 585.36 24.08 o 24 2 0 291.89 312.98 19.41 o 26 2 0 992.81 953.94 38.96 o 28 2 0 170.89 181.71 21.00 o 30 2 0 94.86 119.00 27.16 o 32 2 0 212.25 375.96 57.18 o 1 3 0 556.23 853.96 16.05 o 3 3 0 12828.61 15908.40 223.23 o 5 3 0 4089.84 4597.80 68.06 o 7 3 0 365.63 484.06 13.67 o 9 3 0 12339.99 14761.78 209.24 o 11 3 0 6319.90 7684.27 112.26 o 13 3 0 2854.30 3366.40 53.86 o 15 3 0 7100.50 8367.43 137.60 o 17 3 0 204.02 216.59 12.18 o 19 3 0 4600.53 5010.69 100.13 o 21 3 0 190.39 286.64 18.02 o 23 3 0 92.34 89.85 13.28 o 25 3 0 813.48 984.81 34.74 o 27 3 0 105.06 102.93 27.16 o 29 3 0 21.58 21.89 17.50 o 31 3 0 226.14 248.70 54.32 o 0 4 0 2825.50 3432.99 92.15 o 2 4 0 0.84 9.94 3.61 o 4 4 0 10624.60 13149.83 186.77 o 6 4 0 12.96 33.00 3.90 o 8 4 0 10487.71 11983.47 189.53 o 10 4 0 9777.59 12152.73 192.87 o 12 4 0 1867.84 2195.33 42.79 o 14 4 0 8165.73 9099.56 148.96 o 16 4 0 3451.05 4371.10 78.32 o 18 4 0 10.43 5.54 7.62 o 20 4 0 1058.43 1212.12 36.23 o 22 4 0 3.00 22.30 9.97 o 24 4 0 190.22 298.04 39.92 o 26 4 0 0.08 -6.05 11.50 o 28 4 0 16.32 6.12 16.08 o 30 4 0 847.16 1159.96 60.42 o 1 5 0 4039.76 4945.70 82.36 o 3 5 0 199.93 249.83 9.51 o 5 5 0 763.40 923.48 19.35 o 7 5 0 113.65 159.73 14.40 o 9 5 0 863.08 923.19 22.71 o 11 5 0 18.32 32.30 6.68 o 13 5 0 17.56 26.32 6.89 o 15 5 0 233.32 234.95 13.24 o 17 5 0 2127.33 2701.03 75.10 o 19 5 0 613.22 684.32 26.43 o 21 5 0 302.45 316.91 23.37 o 23 5 0 750.30 973.22 40.39 o 25 5 0 556.87 556.82 33.43 o 27 5 0 0.03 3.24 13.64 o 29 5 0 169.17 276.09 28.04 o 0 6 0 1722.84 1916.43 68.95 o 2 6 0 5.25 5.39 5.40 o 4 6 0 1868.59 1966.79 39.80 o 6 6 0 50.88 45.70 6.78 o 8 6 0 3227.60 3624.91 65.65 o 10 6 0 1612.63 1891.67 39.46 o 12 6 0 130.75 168.17 11.66 o 14 6 0 1590.13 1832.26 40.19 o 16 6 0 74.67 112.19 13.00 o 18 6 0 401.50 532.16 27.99 o 20 6 0 278.60 418.80 33.37 o 22 6 0 480.58 641.70 33.54 o 24 6 0 643.92 742.56 37.33 o 26 6 0 17.16 -0.42 14.05 o 28 6 0 147.05 196.66 25.81 o 1 7 0 13784.20 16444.19 260.36 o 3 7 0 1930.12 2174.11 49.51 o 5 7 0 8911.61 10093.48 164.85 o 7 7 0 3015.85 3468.75 65.68 o 9 7 0 9155.98 10865.54 177.53 o 11 7 0 567.41 485.76 18.22 o 13 7 0 1950.12 2340.98 55.66 o 15 7 0 1144.35 1291.46 44.52 o 17 7 0 208.60 218.25 20.35 o 19 7 0 6513.41 7938.82 181.68 o 21 7 0 553.53 750.60 36.24 o 23 7 0 2886.32 3279.95 92.88 o 25 7 0 1166.20 1428.25 55.52 o 27 7 0 3.11 28.59 31.45 o 0 8 0 1902.87 2276.50 95.78 o 2 8 0 235.81 261.44 17.33 o 4 8 0 929.83 974.73 26.21 o 6 8 0 2883.15 3389.85 64.71 o 8 8 0 336.66 396.17 32.00 o 10 8 0 149.68 171.40 16.30 o 12 8 0 101.38 155.07 16.89 o 14 8 0 288.97 370.07 37.70 o 16 8 0 160.73 182.70 19.52 o 18 8 0 552.55 604.28 32.99 o 20 8 0 3776.97 4871.07 123.93 o 22 8 0 449.69 543.46 34.23 o 24 8 0 11.25 13.64 14.92 o 1 9 0 971.36 1038.63 32.47 o 3 9 0 52.67 29.84 10.94 o 5 9 0 1909.53 2169.26 53.10 o 7 9 0 519.08 606.94 24.26 o 9 9 0 1104.66 1180.26 36.05 o 11 9 0 1.07 -6.19 9.08 o 13 9 0 15.11 12.47 11.20 o 15 9 0 6.72 8.48 11.20 o 17 9 0 81.65 93.60 17.79 o 19 9 0 396.11 437.85 31.00 o 21 9 0 20.61 13.22 14.73 o 0 10 0 208.29 236.76 25.27 o 2 10 0 821.63 870.52 30.70 o 4 10 0 364.69 415.96 26.10 o 6 10 0 1525.71 1787.36 56.62 o 8 10 0 45.44 52.39 17.09 o 10 10 0 3309.50 3751.65 97.54 o 12 10 0 785.80 852.82 37.80 o 14 10 0 2.22 7.76 11.81 o 16 10 0 2127.35 2578.15 77.94 o 18 10 0 1534.59 1656.18 72.76 o 1 11 0 468.64 612.26 31.63 o 3 11 0 15.76 51.71 14.56 o 5 11 0 1627.88 2085.67 65.17 o 7 11 0 13.11 19.87 15.45 o 9 11 0 1398.96 1989.49 79.23 o 11 11 0 897.72 1199.99 59.61 o 13 11 0 413.86 433.14 52.89 o 15 11 0 682.74 936.32 72.90 o 0 12 0 29.81 18.58 25.73 o 2 12 0 129.65 130.80 25.02 o 4 12 0 25.82 11.44 25.73 o 6 12 0 44.00 60.04 30.02 o 8 12 0 160.35 215.85 41.46 o -33 1 1 255.22 348.80 55.75 o -31 1 1 1541.25 1516.70 100.06 o -29 1 1 725.32 850.55 70.05 o -27 1 1 0.86 333.68 37.59 o -25 1 1 0.18 297.42 26.82 o -23 1 1 1213.96 1959.94 64.05 o -21 1 1 2464.25 2834.57 50.83 o -19 1 1 159.32 334.43 13.21 o -17 1 1 2085.89 2939.14 49.96 o -15 1 1 1585.66 1451.86 28.02 o -13 1 1 25514.01 24652.22 345.81 o -11 1 1 9238.12 9266.72 133.64 o -9 1 1 22406.21 23510.28 328.50 o -7 1 1 12950.47 15381.89 196.52 o -5 1 1 11960.85 10970.83 154.19 o -3 1 1 12767.08 12478.85 191.90 o -1 1 1 18.46 54.59 4.41 o 1 1 1 61412.38 55984.45 1027.17 o 3 1 1 8425.58 9086.62 463.80 o 5 1 1 1813.49 4309.08 151.65 o 7 1 1 13862.40 14542.98 309.13 o 9 1 1 7513.83 13368.84 261.26 o 15 1 1 30.11 431.33 35.08 o 17 1 1 3934.78 3608.09 59.17 o 19 1 1 546.18 526.36 16.33 o 21 1 1 2311.29 2811.69 55.45 o 23 1 1 3517.28 3519.25 88.47 o 25 1 1 1371.09 1223.48 44.13 o 27 1 1 1832.26 1635.10 54.56 o 29 1 1 83.29 200.87 29.26 o 31 1 1 349.62 667.55 49.02 o 33 1 1 60.93 206.35 34.86 o -32 2 1 383.45 487.46 62.90 o -30 2 1 1041.51 1172.26 57.19 o -28 2 1 160.07 168.54 29.30 o -26 2 1 582.78 812.67 36.15 o -24 2 1 358.55 319.41 19.79 o -22 2 1 0.36 6.63 6.04 o -20 2 1 162.51 227.94 11.93 o -18 2 1 240.44 317.87 12.73 o -16 2 1 225.98 192.01 9.53 o -14 2 1 144.14 472.62 15.12 o -12 2 1 2279.31 5547.06 95.01 o -10 2 1 2658.50 2796.40 44.01 o -8 2 1 967.17 868.05 16.55 o -6 2 1 308.91 1417.93 109.47 o -4 2 1 2942.93 2634.62 44.31 o -2 2 1 69796.61 65710.21 909.54 o 0 2 1 5621.42 6024.30 140.38 o 2 2 1 21325.35 34068.99 989.56 o 4 2 1 264.14 830.73 38.46 o 6 2 1 4644.76 4091.37 60.62 o 8 2 1 735.42 787.33 28.56 o 10 2 1 91.33 815.59 32.38 o 12 2 1 11793.98 11864.31 170.05 o 14 2 1 1234.47 1286.01 22.48 o 16 2 1 24.71 57.40 7.43 o 18 2 1 243.04 325.24 12.11 o 20 2 1 526.15 428.68 20.67 o 22 2 1 22.35 31.46 12.59 o 24 2 1 4.71 58.55 13.41 o 26 2 1 929.68 915.06 38.99 o 28 2 1 491.56 516.48 33.59 o 30 2 1 504.57 635.28 36.36 o 32 2 1 255.12 353.09 54.32 o -31 3 1 14.23 162.64 26.05 o -29 3 1 279.28 256.79 29.50 o -27 3 1 231.13 168.23 28.53 o -25 3 1 396.72 496.52 30.21 o -23 3 1 45.96 68.45 13.83 o -21 3 1 39.20 90.60 12.12 o -19 3 1 1389.25 1264.92 31.25 o -17 3 1 1224.67 1336.02 31.11 o -15 3 1 17.55 85.76 8.43 o -13 3 1 2137.14 2203.57 37.57 o -11 3 1 4146.56 4408.44 67.18 o -9 3 1 406.33 2187.64 78.55 o -7 3 1 221.58 734.60 35.70 o -5 3 1 2334.37 2509.33 43.91 o -3 3 1 3546.64 5173.20 158.86 o -1 3 1 59164.64 57521.71 795.40 o 3 3 1 8605.64 9009.92 144.98 o 5 3 1 2077.04 2532.07 81.45 o 7 3 1 2410.14 2140.76 38.95 o 9 3 1 6810.53 6662.92 97.60 o 11 3 1 902.78 2029.68 34.41 o 13 3 1 742.12 1200.31 23.62 o 15 3 1 335.46 289.96 13.96 o 17 3 1 151.05 551.65 33.59 o 19 3 1 296.76 604.37 26.41 o 21 3 1 245.61 257.26 17.50 o 23 3 1 281.86 242.88 20.63 o 25 3 1 724.87 694.52 29.03 o 27 3 1 22.13 24.25 13.56 o 29 3 1 2.57 89.18 21.57 o 31 3 1 522.02 613.16 45.78 o -30 4 1 12.29 45.49 19.69 o -28 4 1 50.83 89.33 18.84 o -26 4 1 1096.33 1134.12 45.53 o -24 4 1 3.51 22.42 15.39 o -22 4 1 8.82 24.92 11.70 o -20 4 1 926.04 1069.48 39.03 o -18 4 1 1.06 33.43 8.04 o -16 4 1 2193.97 2444.71 48.78 o -14 4 1 654.38 608.86 18.71 o -12 4 1 1184.52 1306.35 29.23 o -10 4 1 7718.21 8762.02 141.77 o -8 4 1 6933.93 6909.61 112.90 o -6 4 1 151.45 128.45 7.50 o -4 4 1 199.11 478.91 12.89 o -2 4 1 0.90 42.77 7.02 o 0 4 1 175.78 192.30 7.63 o 2 4 1 241.46 162.83 7.78 o 4 4 1 1049.30 1122.66 21.31 o 6 4 1 93.08 154.87 7.88 o 8 4 1 1493.79 3230.23 56.95 o 10 4 1 6360.27 7901.27 115.84 o 12 4 1 234.02 519.42 16.39 o 14 4 1 40.32 146.60 9.50 o 16 4 1 967.90 1416.63 37.32 o 18 4 1 94.73 112.95 12.58 o 20 4 1 705.42 923.63 36.31 o 22 4 1 36.91 33.10 10.60 o 24 4 1 139.18 80.10 17.54 o 26 4 1 11.16 261.75 30.70 o 28 4 1 127.58 142.74 26.22 o 30 4 1 36.41 33.92 20.70 o -29 5 1 0.09 4.50 13.46 o -27 5 1 713.58 784.05 39.73 o -25 5 1 739.56 712.73 46.02 o -23 5 1 1052.86 930.47 38.98 o -21 5 1 5894.83 6006.74 141.29 o -19 5 1 1008.39 1729.06 57.80 o -17 5 1 2229.19 3121.52 76.70 o -15 5 1 5070.10 4717.43 84.29 o -13 5 1 556.98 1262.51 29.87 o -11 5 1 647.87 2161.18 42.88 o -9 5 1 118.62 210.69 10.77 o -7 5 1 5902.80 6063.10 100.89 o -5 5 1 18.35 87.60 5.80 o -3 5 1 3297.69 4173.15 64.12 o -1 5 1 717.05 908.14 31.64 o 1 5 1 1799.11 1686.67 30.14 o 3 5 1 4287.84 4527.36 69.82 o 5 5 1 569.77 443.70 12.66 o 7 5 1 4055.15 5201.66 79.38 o 9 5 1 447.68 425.92 14.65 o 11 5 1 6502.23 5973.51 101.20 o 13 5 1 3244.17 2969.75 56.31 o 15 5 1 408.27 1565.65 40.53 o 17 5 1 4870.91 4883.18 115.34 o 19 5 1 3194.71 3250.66 78.61 o 21 5 1 2542.10 3588.69 90.77 o 23 5 1 82.11 299.37 22.94 o 25 5 1 154.99 334.70 33.98 o 27 5 1 439.97 622.10 36.55 o 29 5 1 48.15 53.02 26.45 o -28 6 1 6.29 64.02 19.08 o -26 6 1 275.38 447.13 31.77 o -24 6 1 109.17 240.33 42.16 o -22 6 1 631.48 643.46 33.82 o -20 6 1 481.11 1423.89 112.90 o -18 6 1 1907.41 2759.43 75.83 o -16 6 1 1125.83 1839.77 53.03 o -14 6 1 0.47 651.23 27.27 o -12 6 1 5240.78 4635.40 82.63 o -10 6 1 113.64 280.78 13.18 o -8 6 1 2847.42 3828.48 68.82 o -6 6 1 45.97 629.52 18.58 o -4 6 1 245.73 386.03 13.99 o -2 6 1 1560.61 1596.13 29.69 o 0 6 1 1665.47 2075.40 36.49 o 2 6 1 346.66 808.41 18.89 o 4 6 1 537.95 546.96 15.43 o 6 6 1 2258.67 2104.12 42.28 o 8 6 1 4446.96 5019.00 87.11 o 10 6 1 660.36 728.28 21.01 o 12 6 1 1474.80 2461.27 49.43 o 14 6 1 2201.90 2085.72 52.02 o 16 6 1 4102.13 3802.30 81.26 o 18 6 1 5057.89 4870.89 103.58 o 20 6 1 4225.54 3868.56 99.27 o 22 6 1 122.74 299.54 24.78 o 24 6 1 674.13 760.15 38.13 o 26 6 1 1120.63 1043.50 46.47 o 28 6 1 187.94 209.99 31.83 o -27 7 1 62.81 45.74 35.74 o -25 7 1 1086.21 1161.20 49.85 o -23 7 1 250.73 288.91 34.67 o -21 7 1 536.12 623.28 34.26 o -19 7 1 2581.80 2807.87 79.20 o -17 7 1 1421.53 1320.69 46.42 o -15 7 1 0.58 -7.34 8.35 o -13 7 1 96.57 165.44 13.92 o -11 7 1 1519.23 1419.10 38.53 o -9 7 1 2398.95 2725.11 53.74 o -7 7 1 6097.06 5710.56 98.93 o -5 7 1 132.49 129.06 11.74 o -3 7 1 1599.30 1477.97 33.00 o -1 7 1 1213.03 948.31 24.37 o 1 7 1 2.16 191.74 14.49 o 3 7 1 441.33 712.38 20.98 o 5 7 1 29.69 59.75 13.18 o 7 7 1 1325.96 2778.89 60.90 o 9 7 1 1935.89 2363.07 48.38 o 11 7 1 489.99 820.56 27.68 o 13 7 1 234.20 291.81 18.02 o 15 7 1 10.63 11.63 8.66 o 17 7 1 169.38 425.87 28.27 o 19 7 1 1273.23 1775.22 57.45 o 21 7 1 280.53 313.11 29.64 o 23 7 1 346.33 397.33 39.10 o 25 7 1 242.41 484.71 75.16 o 27 7 1 0.08 20.01 32.88 o -24 8 1 2700.31 2803.18 85.69 o -22 8 1 1737.17 1952.50 105.41 o -20 8 1 35.30 72.69 17.29 o -18 8 1 980.92 903.37 39.50 o -16 8 1 7.96 169.00 28.38 o -14 8 1 297.85 365.52 27.39 o -12 8 1 6286.71 5563.60 112.87 o -10 8 1 237.89 283.94 23.93 o -8 8 1 2950.90 2896.02 65.34 o -6 8 1 1899.41 1648.31 37.60 o -4 8 1 129.19 574.40 19.56 o -2 8 1 2363.15 1972.37 42.09 o 0 8 1 682.90 849.70 27.48 o 2 8 1 199.62 694.43 24.20 o 4 8 1 1858.74 1797.76 39.65 o 6 8 1 184.00 611.53 21.41 o 8 8 1 1268.28 1892.02 42.25 o 10 8 1 208.52 222.60 16.92 o 12 8 1 379.58 1821.14 99.23 o 14 8 1 293.59 399.70 25.30 o 16 8 1 1001.03 905.85 37.61 o 18 8 1 245.66 473.27 29.41 o 20 8 1 138.05 191.11 27.86 o 22 8 1 2388.55 2618.46 146.81 o 24 8 1 504.83 1218.80 65.76 o -21 9 1 11.72 67.24 18.01 o -19 9 1 2520.34 2734.74 90.61 o -17 9 1 62.42 163.36 31.92 o -15 9 1 1189.87 1092.25 43.12 o -13 9 1 96.73 108.04 18.05 o -11 9 1 1631.64 2212.47 56.15 o -9 9 1 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