#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/78/2227886.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2227886_Fobs loop_ _publ_author_name 'Gul, Salman' 'Siddiqui, Hamid Latif' 'Ahmad, Matloob' 'Parvez, Masood' _publ_section_title ; 4-Hydroxy-2-[(4-iodobenzoyl)methyl]-3-(3-methoxybenzoyl)-2H-1,2-benzothiazine 1,1-dioxide ; _journal_coeditor_code PK2258 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2327 _journal_volume 66 _journal_year 2010 _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 100.529 _cell_angle_gamma 90.000 _cell_length_a 9.7392 _cell_length_b 11.5288 _cell_length_c 20.4634 _exptl_crystal_F_000 1144.00 _reflns_d_resolution_high 0.8409 _[local]_cod_data_source_file pk2258Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' Compound X YELLOW PRISM CELL FROM 5266' _shelx_refln_list_code 4 _shelx_f_calc_maximum 227.82 _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 3 0 0 2423.86 2428.55 39.72 o 4 0 0 9038.70 9093.58 145.10 o 5 0 0 28435.30 28090.52 435.09 o 6 0 0 4825.33 4671.43 88.70 o 7 0 0 6027.51 5992.58 100.47 o 8 0 0 1776.72 1815.70 34.31 o 9 0 0 238.11 230.24 8.82 o 10 0 0 875.81 888.62 29.35 o 11 0 0 2845.54 2969.67 68.32 o 2 1 0 25491.10 25858.44 300.24 o 3 1 0 1337.60 1215.83 17.18 o 4 1 0 29143.64 28888.82 384.18 o 5 1 0 114.74 121.00 11.44 o 6 1 0 3074.84 2946.68 65.56 o 7 1 0 3098.12 3081.88 41.03 o 8 1 0 240.45 207.50 11.69 o 9 1 0 1683.16 1701.70 26.02 o 10 1 0 435.26 446.54 18.36 o 11 1 0 93.13 70.17 4.75 o 0 2 0 3709.95 3635.05 82.06 o 1 2 0 23944.37 24095.25 304.59 o 2 2 0 23445.84 24398.71 237.30 o 3 2 0 49688.32 51642.43 708.50 o 4 2 0 1286.72 1223.59 13.30 o 5 2 0 6055.36 5890.95 60.74 o 6 2 0 3865.64 4007.21 43.04 o 7 2 0 259.97 263.65 5.46 o 8 2 0 4698.38 4708.40 67.64 o 9 2 0 28.59 53.93 4.08 o 10 2 0 1259.06 1328.30 29.39 o 11 2 0 348.29 371.62 24.69 o 2 3 0 497.35 566.55 11.19 o 3 3 0 854.09 862.14 10.22 o 4 3 0 10255.78 10083.15 107.49 o 5 3 0 4021.63 3884.32 55.72 o 6 3 0 14630.93 14816.68 150.25 o 7 3 0 302.22 287.99 5.84 o 8 3 0 60.13 70.94 9.67 o 9 3 0 733.07 752.93 15.36 o 10 3 0 1058.71 1132.47 30.01 o 11 3 0 675.59 579.07 21.71 o 0 4 0 49304.98 49691.71 765.40 o 1 4 0 1541.53 1545.29 29.05 o 2 4 0 4131.87 3997.11 56.45 o 3 4 0 5288.15 4835.05 52.68 o 4 4 0 34.16 39.17 1.96 o 5 4 0 5495.44 5420.73 59.11 o 6 4 0 35.64 23.93 2.30 o 7 4 0 528.30 513.03 8.94 o 8 4 0 668.86 649.74 11.68 o 9 4 0 1.56 -4.38 2.98 o 10 4 0 328.58 356.03 12.78 o 1 5 0 6889.84 7131.30 81.47 o 2 5 0 8983.52 8530.69 96.47 o 3 5 0 4367.03 4459.60 51.75 o 4 5 0 7221.96 6988.36 66.50 o 5 5 0 571.38 599.59 9.99 o 6 5 0 340.40 317.09 7.03 o 7 5 0 2485.13 2413.81 39.59 o 8 5 0 216.21 211.34 12.80 o 9 5 0 1001.81 972.20 46.83 o 10 5 0 15.47 17.22 15.30 o 0 6 0 41258.25 41608.59 747.84 o 1 6 0 872.37 956.15 15.93 o 2 6 0 6358.55 6310.59 94.24 o 3 6 0 55.35 47.12 6.89 o 4 6 0 997.99 988.22 28.17 o 5 6 0 3790.70 3624.45 55.19 o 6 6 0 253.51 225.26 14.80 o 7 6 0 2448.31 2562.37 91.76 o 8 6 0 190.97 190.41 12.95 o 9 6 0 13.38 10.83 7.01 o 10 6 0 13.28 6.57 6.40 o 1 7 0 7441.25 7673.43 94.89 o 2 7 0 640.96 699.91 20.13 o 3 7 0 114.23 147.59 4.88 o 4 7 0 385.25 349.29 16.33 o 5 7 0 861.36 842.29 13.70 o 6 7 0 1.19 1.24 3.51 o 7 7 0 44.37 62.16 11.92 o 8 7 0 14.80 19.06 4.60 o 9 7 0 56.95 53.96 6.84 o 0 8 0 555.05 512.98 17.92 o 1 8 0 398.03 413.46 14.07 o 2 8 0 85.73 70.51 8.69 o 3 8 0 2983.08 2919.80 45.80 o 4 8 0 1358.44 1374.52 21.47 o 5 8 0 96.23 103.60 16.60 o 6 8 0 51.24 44.49 4.51 o 7 8 0 6.82 34.64 19.03 o 8 8 0 195.22 191.75 21.16 o 9 8 0 92.64 60.01 25.79 o 1 9 0 2267.84 2507.59 44.37 o 2 9 0 3287.57 3467.06 60.53 o 3 9 0 51.12 52.11 4.35 o 4 9 0 221.16 200.49 10.27 o 5 9 0 1147.04 1091.79 27.20 o 6 9 0 985.45 1004.09 22.26 o 7 9 0 354.15 381.07 12.66 o 8 9 0 195.85 189.02 19.81 o 0 10 0 1283.58 1327.83 52.16 o 1 10 0 40.39 69.13 15.95 o 2 10 0 568.83 565.40 25.04 o 3 10 0 623.17 586.13 26.07 o 4 10 0 9.49 28.10 6.76 o 5 10 0 28.01 32.09 6.12 o 6 10 0 144.62 116.89 13.02 o 7 10 0 37.55 41.36 19.61 o 1 11 0 1140.42 1088.02 44.53 o 2 11 0 370.18 395.53 24.09 o 3 11 0 499.76 472.78 23.44 o 4 11 0 158.28 130.03 7.49 o 5 11 0 752.02 737.38 54.62 o 6 11 0 160.42 148.59 8.83 o 0 12 0 2.63 1.40 9.37 o 1 12 0 858.64 847.19 22.10 o 2 12 0 9.40 15.03 11.77 o 3 12 0 548.73 501.08 37.54 o 4 12 0 124.18 150.32 22.84 o 5 12 0 21.70 17.00 6.41 o 1 13 0 1.72 -13.11 8.74 o 2 13 0 317.50 216.38 21.19 o 3 13 0 27.35 45.59 7.61 o -11 1 1 126.98 92.00 12.52 o -10 1 1 145.47 131.44 14.27 o -9 1 1 652.08 705.41 11.31 o -8 1 1 57.92 29.07 2.75 o -7 1 1 153.87 116.61 4.58 o -6 1 1 539.54 549.14 7.77 o -5 1 1 17520.34 19096.56 198.11 o -4 1 1 1793.03 2006.92 22.55 o -3 1 1 8875.25 8843.33 84.47 o -2 1 1 5116.93 5275.73 59.76 o 1 1 1 2050.91 2108.49 34.10 o 2 1 1 6023.55 6208.16 118.13 o 3 1 1 4981.27 5228.60 59.52 o 4 1 1 2154.90 2308.85 30.10 o 5 1 1 241.08 273.52 4.71 o 6 1 1 92.85 114.47 3.19 o 7 1 1 75.10 72.00 18.78 o 8 1 1 706.18 745.02 12.33 o 9 1 1 13.02 14.59 8.49 o 10 1 1 92.35 93.88 5.32 o 11 1 1 0.86 -3.75 3.57 o -11 2 1 6.43 15.54 10.97 o -10 2 1 12.07 4.40 3.24 o -9 2 1 4.23 5.29 2.74 o -8 2 1 0.17 0.56 3.13 o -7 2 1 754.33 802.75 11.65 o -6 2 1 216.89 273.19 6.29 o -5 2 1 2009.29 2092.52 23.16 o -4 2 1 1217.95 1338.41 14.44 o -3 2 1 13.51 20.51 4.51 o -2 2 1 2242.59 2304.49 24.31 o -1 2 1 18836.00 19534.39 245.46 o 0 2 1 8845.29 8998.99 139.59 o 1 2 1 406.94 414.23 13.60 o 2 2 1 164.49 196.64 3.01 o 3 2 1 489.02 513.99 6.46 o 4 2 1 740.47 706.28 8.41 o 5 2 1 10.56 9.60 4.23 o 6 2 1 966.62 1024.20 12.17 o 7 2 1 439.74 445.91 8.61 o 8 2 1 162.18 169.69 12.02 o 9 2 1 510.77 514.27 26.37 o 10 2 1 29.50 35.92 4.61 o 11 2 1 356.83 338.15 12.80 o -11 3 1 35.06 53.73 22.34 o -10 3 1 24.92 26.25 4.77 o -9 3 1 12.44 5.29 3.10 o -8 3 1 861.26 900.70 13.30 o -7 3 1 120.52 113.28 6.71 o -6 3 1 3528.48 3662.33 40.88 o -5 3 1 201.81 178.62 7.49 o -4 3 1 1550.72 1515.92 17.11 o -3 3 1 5869.54 5945.88 61.02 o -2 3 1 7810.41 7975.67 90.45 o -1 3 1 2755.71 2787.93 32.56 o 0 3 1 15732.92 15648.21 174.21 o 1 3 1 17589.41 18454.15 204.18 o 2 3 1 4325.76 4556.97 78.51 o 3 3 1 5128.78 5450.49 59.26 o 4 3 1 1859.99 1866.55 22.54 o 5 3 1 4238.42 4286.97 77.66 o 6 3 1 223.10 224.19 4.73 o 7 3 1 964.42 988.45 14.82 o 8 3 1 489.67 462.28 8.48 o 9 3 1 12.08 16.67 3.37 o 10 3 1 538.88 494.69 16.43 o 11 3 1 437.73 345.94 15.84 o -10 4 1 662.04 648.01 20.46 o -9 4 1 1168.80 1211.33 34.26 o -8 4 1 1446.43 1471.45 21.75 o -7 4 1 929.48 905.06 26.27 o -6 4 1 308.82 346.03 6.75 o -5 4 1 966.93 1011.52 13.56 o -4 4 1 14664.85 15283.44 152.61 o -3 4 1 85.52 71.39 1.66 o -2 4 1 21065.15 21487.94 236.61 o -1 4 1 44.59 39.42 2.19 o 0 4 1 17050.47 18208.63 200.72 o 1 4 1 20926.48 21128.61 234.63 o 2 4 1 1143.51 1384.47 17.05 o 3 4 1 3436.19 3247.89 34.28 o 4 4 1 3344.59 3282.80 88.35 o 5 4 1 1.60 5.45 3.03 o 6 4 1 3645.29 3561.27 43.44 o 7 4 1 1308.57 1293.52 21.03 o 8 4 1 1479.30 1446.28 23.79 o 9 4 1 1644.80 1642.27 34.36 o 10 4 1 2.71 4.26 3.99 o -10 5 1 2.60 -6.76 4.51 o -9 5 1 77.28 58.14 8.41 o -8 5 1 392.75 375.86 17.86 o -7 5 1 420.16 397.95 33.46 o -6 5 1 5686.06 5806.92 79.60 o -5 5 1 1055.86 1054.19 37.19 o -4 5 1 1968.89 1982.30 23.23 o -3 5 1 5142.95 5249.65 58.18 o -2 5 1 3763.83 3968.90 45.86 o -1 5 1 9775.00 9925.19 111.90 o 0 5 1 10460.05 10396.45 116.18 o 1 5 1 1083.87 1153.61 30.43 o 2 5 1 601.84 533.99 7.66 o 3 5 1 6174.22 6317.36 72.94 o 4 5 1 401.58 394.88 5.33 o 5 5 1 4852.05 4806.84 66.90 o 6 5 1 97.47 80.11 10.94 o 7 5 1 202.61 193.60 10.54 o 8 5 1 2044.25 1949.49 34.62 o 9 5 1 4.22 11.12 16.50 o 10 5 1 1249.34 1222.38 173.17 o -10 6 1 340.61 320.33 15.70 o -9 6 1 119.53 98.36 6.39 o -8 6 1 36.86 40.81 10.77 o -7 6 1 1667.01 1773.70 27.31 o -6 6 1 373.54 373.98 6.86 o -5 6 1 4597.65 4714.16 61.21 o -4 6 1 1778.02 1772.31 23.87 o -3 6 1 10.28 14.18 2.28 o -2 6 1 11711.46 11537.35 132.60 o -1 6 1 17355.43 17904.83 199.05 o 0 6 1 237.65 293.29 13.02 o 1 6 1 9025.98 8776.47 100.81 o 2 6 1 6717.91 7010.08 94.22 o 3 6 1 6607.71 6416.43 89.65 o 4 6 1 6216.05 6260.45 78.15 o 5 6 1 1012.41 1040.68 15.59 o 6 6 1 1790.81 1791.08 28.12 o 7 6 1 2099.10 2086.81 32.50 o 8 6 1 509.69 563.59 16.48 o 9 6 1 2332.20 2445.17 106.36 o 10 6 1 3.67 7.67 7.24 o -9 7 1 1148.71 1072.60 80.66 o -8 7 1 574.73 571.08 20.91 o -7 7 1 243.73 215.46 16.83 o -6 7 1 607.85 604.34 23.47 o -5 7 1 4447.92 4523.68 59.15 o -4 7 1 1652.02 1544.08 22.29 o -3 7 1 15534.58 15621.50 223.11 o -2 7 1 118.92 79.96 16.75 o -1 7 1 9357.10 9247.56 107.99 o 0 7 1 4252.97 4148.68 49.91 o 1 7 1 153.23 174.87 4.39 o 2 7 1 11922.68 11727.12 170.02 o 3 7 1 655.18 598.94 10.43 o 4 7 1 2280.55 2145.33 57.77 o 5 7 1 2124.43 2048.61 29.13 o 6 7 1 501.01 404.08 39.74 o 7 7 1 2611.19 2688.77 76.63 o 8 7 1 2272.17 2479.49 48.04 o 9 7 1 378.50 390.26 14.86 o -9 8 1 270.12 365.58 42.82 o -8 8 1 34.83 28.59 4.83 o -7 8 1 1930.10 2064.12 41.70 o -6 8 1 641.71 660.77 30.33 o -5 8 1 2168.18 2092.86 33.83 o -4 8 1 3424.32 3572.28 106.73 o -3 8 1 421.56 411.64 13.15 o -2 8 1 4639.68 4703.93 137.01 o -1 8 1 6015.62 6130.22 101.59 o 0 8 1 6794.53 7125.69 118.86 o 1 8 1 2524.39 2534.35 91.31 o 2 8 1 746.66 744.76 32.03 o 3 8 1 75.56 98.95 8.26 o 4 8 1 3897.31 3858.69 60.09 o 5 8 1 5.32 -1.43 3.95 o 6 8 1 1763.72 1910.89 36.38 o 7 8 1 71.22 77.97 21.26 o 8 8 1 47.20 74.59 5.95 o 9 8 1 843.00 826.93 121.83 o -8 9 1 581.58 598.31 61.38 o -7 9 1 25.12 5.85 10.74 o -6 9 1 1554.55 1584.95 34.13 o -5 9 1 77.11 102.21 8.09 o -4 9 1 1177.92 1218.73 24.84 o -3 9 1 1237.36 1282.95 34.31 o -2 9 1 4652.58 4686.81 92.37 o -1 9 1 4856.36 4845.10 94.53 o 0 9 1 7311.66 7418.07 124.00 o 1 9 1 53.37 73.00 9.89 o 2 9 1 1259.69 1313.88 90.98 o 3 9 1 2780.35 2631.33 47.08 o 4 9 1 2636.74 2753.26 49.75 o 5 9 1 1532.69 1544.22 73.53 o 6 9 1 50.29 43.64 9.57 o 7 9 1 1161.86 1204.97 35.04 o 8 9 1 909.37 937.39 25.13 o -7 10 1 32.74 41.55 8.79 o -6 10 1 568.35 576.30 33.48 o -5 10 1 684.81 622.14 15.79 o -4 10 1 3660.73 3804.81 69.29 o -3 10 1 764.86 679.53 33.48 o -2 10 1 3856.82 4026.28 90.91 o -1 10 1 555.19 589.25 22.24 o 0 10 1 13.93 2.32 4.25 o 1 10 1 2004.57 2204.71 44.03 o 2 10 1 826.95 773.05 21.09 o 3 10 1 2680.46 2677.91 48.28 o 4 10 1 762.67 869.76 24.44 o 5 10 1 355.40 347.97 14.16 o 6 10 1 457.19 546.59 39.72 o 7 10 1 896.49 828.90 110.19 o -6 11 1 633.20 619.58 42.35 o -5 11 1 532.09 567.30 23.44 o -4 11 1 38.26 18.75 4.61 o -3 11 1 2002.85 2002.34 56.32 o -2 11 1 581.77 662.76 20.76 o -1 11 1 2190.66 2303.52 80.59 o 0 11 1 850.24 867.91 104.15 o 1 11 1 619.30 633.36 26.62 o 2 11 1 400.56 356.67 58.45 o 3 11 1 242.45 238.43 36.56 o 4 11 1 148.93 109.60 8.65 o 5 11 1 865.82 934.12 25.54 o 6 11 1 34.07 25.94 7.49 o -5 12 1 520.35 508.63 22.39 o -4 12 1 99.41 173.56 15.75 o -3 12 1 45.58 58.38 8.99 o -2 12 1 1274.45 1382.30 29.99 o -1 12 1 575.35 592.69 25.57 o 0 12 1 277.35 256.96 15.08 o 1 12 1 1127.13 1239.55 34.66 o 2 12 1 32.40 67.39 14.15 o 3 12 1 683.36 761.49 28.05 o 4 12 1 253.97 301.77 18.41 o 5 12 1 439.60 484.15 51.14 o -3 13 1 687.75 769.79 51.64 o -2 13 1 57.70 46.30 25.87 o -1 13 1 91.41 100.31 13.20 o 0 13 1 388.38 389.15 44.98 o 1 13 1 256.15 258.30 29.95 o 2 13 1 125.09 186.36 11.39 o 3 13 1 188.53 135.93 17.23 o -11 0 2 631.31 657.77 19.53 o -10 0 2 57.92 52.59 12.97 o -9 0 2 2018.59 2121.32 39.17 o -8 0 2 2113.94 2158.59 39.52 o -7 0 2 2211.25 2212.98 40.02 o -6 0 2 13422.58 13237.55 190.53 o -5 0 2 5.34 26.04 2.50 o -4 0 2 13497.96 14186.08 223.88 o -3 0 2 24035.12 24654.25 442.76 o -2 0 2 4078.78 3901.51 72.67 o -1 0 2 12459.26 12945.66 280.08 o 2 0 2 8202.05 8312.95 151.01 o 3 0 2 1051.47 1120.91 22.49 o 4 0 2 20303.54 19885.26 359.76 o 5 0 2 9996.58 9985.15 183.36 o 6 0 2 1406.63 1378.50 28.25 o 7 0 2 10578.97 10506.14 174.35 o 8 0 2 1262.44 1248.73 25.29 o 9 0 2 3643.75 3573.20 77.58 o 10 0 2 3828.86 4165.86 106.88 o 11 0 2 85.14 58.60 5.46 o -11 1 2 102.45 110.02 7.76 o -10 1 2 1563.55 1610.12 28.87 o -9 1 2 869.58 777.87 11.01 o -8 1 2 1354.71 1402.05 30.18 o -7 1 2 5987.48 6070.79 71.50 o -6 1 2 902.18 891.71 22.01 o -5 1 2 22017.74 22356.22 246.07 o -4 1 2 8626.85 8414.93 89.45 o -3 1 2 6265.90 6084.28 59.09 o -2 1 2 29580.19 29634.05 523.94 o 0 1 2 7433.13 7555.16 166.41 o 2 1 2 16.66 14.39 5.78 o 3 1 2 34028.80 33044.27 388.08 o 4 1 2 1873.25 1812.93 21.91 o 5 1 2 2456.04 2295.95 34.31 o 6 1 2 17428.08 17261.19 208.49 o 7 1 2 1255.59 1337.79 19.58 o 8 1 2 8666.74 8737.13 146.63 o 9 1 2 3370.92 3514.00 51.71 o 10 1 2 110.27 106.70 5.88 o 11 1 2 1349.72 1352.21 32.79 o -11 2 2 1667.62 1627.04 32.10 o -10 2 2 375.63 329.76 9.71 o -9 2 2 2567.41 2662.57 39.99 o -8 2 2 860.22 823.02 20.56 o -7 2 2 2.03 12.07 6.76 o -6 2 2 6418.29 6431.74 102.37 o -5 2 2 7259.19 7435.83 100.35 o -4 2 2 6434.83 6191.72 57.28 o -3 2 2 15964.53 15656.44 141.09 o -2 2 2 1850.61 1892.38 18.55 o -1 2 2 9542.23 9608.07 113.66 o 0 2 2 28235.71 28620.38 394.75 o 1 2 2 1829.78 1785.72 22.63 o 2 2 2 24362.62 24287.06 266.34 o 3 2 2 506.33 541.94 7.25 o 4 2 2 5085.33 4922.53 57.75 o 5 2 2 8121.00 8169.09 88.13 o 6 2 2 2.28 1.53 2.23 o 7 2 2 17376.08 17463.25 198.62 o 8 2 2 2063.84 2147.63 61.18 o 9 2 2 3175.76 3216.77 47.54 o 10 2 2 534.60 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