#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/47/2224705.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_2224705_Fobs loop_ _publ_author_name 'Loghmani-Khouzani, Hossein' 'Hajiheidari, Dariush' 'Robinson, Ward T.' 'Kia, Reza' _publ_section_title ; 2-(Benzo[d]thiazol-2-ylsulfonyl)-1-(4-bromophenyl)ethanone ; _journal_coeditor_code LH2971 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o209 _journal_volume 66 _journal_year 2010 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 94.178 _cell_angle_gamma 90.000 _cell_length_a 5.6695 _cell_length_b 24.4890 _cell_length_c 10.7042 _exptl_crystal_F_000 792.00 _reflns_d_resolution_high 0.8409 _[local]_cod_data_source_file lh2971Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' DH1a_63405_0m in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 265.09 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -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 2 0 0 17349.22 16711.73 401.54 o 4 0 0 14736.77 13892.39 365.79 o 1 1 0 3068.78 3082.52 58.01 o 2 1 0 255.26 249.64 13.04 o 3 1 0 1222.10 1206.34 33.09 o 4 1 0 854.13 768.56 25.01 o 5 1 0 994.80 935.02 45.87 o 1 2 0 6042.28 5946.31 248.45 o 2 2 0 5647.48 5288.86 111.86 o 3 2 0 51.38 68.39 8.31 o 4 2 0 63.45 78.66 18.70 o 5 2 0 805.36 769.49 28.64 o 1 3 0 147.51 183.12 6.72 o 2 3 0 844.83 833.10 25.15 o 3 3 0 63.94 60.81 8.42 o 4 3 0 448.38 440.88 25.33 o 5 3 0 18.97 30.46 12.15 o 0 4 0 2807.08 2856.67 78.71 o 1 4 0 2057.41 2148.31 27.86 o 2 4 0 202.63 191.47 10.89 o 3 4 0 5322.65 5251.17 90.82 o 4 4 0 2560.16 2455.06 51.97 o 5 4 0 130.39 137.93 15.21 o 1 5 0 1412.19 1430.84 19.85 o 3 5 0 2674.08 2770.97 44.38 o 4 5 0 246.27 286.66 16.56 o 5 5 0 797.29 780.20 23.17 o 1 6 0 327.55 409.95 8.27 o 2 6 0 29396.41 29926.45 353.59 o 3 6 0 275.04 298.10 22.90 o 4 6 0 5816.53 5711.46 85.36 o 5 6 0 200.98 209.28 13.67 o 1 7 0 2374.46 2536.49 40.14 o 2 7 0 3.63 10.46 3.89 o 3 7 0 514.89 462.26 17.13 o 4 7 0 100.13 93.39 9.81 o 5 7 0 91.65 95.84 11.68 o 6 7 0 358.29 403.86 32.26 o 0 8 0 26594.43 27977.69 720.62 o 1 8 0 1656.80 1659.55 28.40 o 2 8 0 2530.07 2675.59 36.81 o 3 8 0 3042.35 3155.57 76.79 o 4 8 0 4361.57 4268.81 68.16 o 5 8 0 960.17 944.31 28.24 o 6 8 0 30.12 37.42 20.64 o 1 9 0 176.04 198.67 8.89 o 2 9 0 485.44 526.17 12.15 o 3 9 0 12.49 19.82 9.57 o 4 9 0 605.50 649.22 25.27 o 5 9 0 186.43 151.25 15.57 o 6 9 0 36.64 36.13 23.22 o 0 10 0 8082.53 8759.03 237.41 o 1 10 0 2820.92 3103.57 65.69 o 2 10 0 9184.38 9432.47 115.87 o 3 10 0 739.08 713.31 19.01 o 4 10 0 4290.19 4314.71 69.21 o 5 10 0 525.60 551.48 77.12 o 6 10 0 823.24 901.26 50.32 o 1 11 0 296.54 378.05 23.87 o 2 11 0 1080.35 1221.07 22.17 o 3 11 0 1358.32 1335.93 23.99 o 4 11 0 3595.01 3655.39 65.67 o 5 11 0 33.70 44.88 34.60 o 6 11 0 457.10 501.92 42.58 o 1 12 0 254.42 235.71 14.58 o 2 12 0 5458.25 5682.27 91.04 o 3 12 0 8.81 9.93 6.36 o 4 12 0 2973.81 2940.50 77.46 o 5 12 0 83.20 123.59 33.97 o 6 12 0 75.34 113.54 27.10 o 1 13 0 3160.78 3229.43 71.62 o 2 13 0 129.73 150.12 13.21 o 3 13 0 1713.26 1790.01 37.32 o 4 13 0 90.02 81.36 19.18 o 5 13 0 649.66 591.35 73.08 o 6 13 0 138.40 130.32 29.03 o 0 14 0 3555.92 3679.22 113.54 o 1 14 0 4123.03 3913.62 104.51 o 2 14 0 3514.57 3630.75 79.36 o 3 14 0 809.50 848.65 29.75 o 4 14 0 289.62 343.05 25.21 o 5 14 0 392.86 396.37 46.01 o 1 15 0 4.17 8.39 10.04 o 2 15 0 185.91 200.21 16.99 o 3 15 0 52.39 36.18 12.29 o 4 15 0 6.09 -28.08 112.58 o 5 15 0 3.25 3.58 36.45 o 0 16 0 12755.38 13390.48 361.28 o 1 16 0 1664.43 1541.41 43.79 o 2 16 0 895.75 910.75 32.84 o 3 16 0 139.14 163.58 16.53 o 4 16 0 1213.26 1198.96 63.22 o 5 16 0 17.82 363.21 123.87 o 1 17 0 573.19 502.42 25.77 o 2 17 0 819.58 878.58 52.58 o 3 17 0 657.71 681.34 38.06 o 4 17 0 272.23 -257.41 212.25 o 0 18 0 3653.46 3481.81 113.54 o 1 18 0 23.82 -1.00 12.39 o 2 18 0 12010.97 11100.60 218.27 o 3 18 0 7.18 16.01 13.45 o 4 18 0 1171.68 1163.59 40.87 o 5 18 0 565.53 587.08 48.39 o 1 19 0 51.69 56.71 15.03 o 2 19 0 690.12 658.74 49.03 o 3 19 0 834.37 860.15 36.21 o 4 19 0 153.35 194.52 32.58 o 5 19 0 0.21 -1.94 26.45 o 0 20 0 1508.85 1534.78 67.09 o 1 20 0 189.48 202.11 33.87 o 2 20 0 423.85 393.40 44.51 o 3 20 0 948.13 863.76 37.18 o 4 20 0 11.92 4.59 16.74 o 1 21 0 32.06 10.97 19.35 o 2 21 0 104.30 87.78 18.09 o 3 21 0 2.25 13.91 17.07 o 4 21 0 1.19 -5.28 17.05 o 0 22 0 83.05 65.16 23.22 o 1 22 0 1381.16 1437.56 47.42 o 2 22 0 2799.79 2603.83 114.51 o 3 22 0 870.08 788.87 37.93 o 4 22 0 485.70 453.61 31.64 o 1 23 0 752.74 676.59 33.05 o 2 23 0 245.92 258.87 24.06 o 3 23 0 598.91 559.14 33.87 o 4 23 0 271.34 297.41 28.70 o 0 24 0 3337.78 3348.26 118.71 o 1 24 0 31.65 58.04 17.91 o 2 24 0 992.53 949.21 41.50 o 3 24 0 24.15 10.67 28.39 o 1 25 0 36.01 39.49 18.93 o 2 25 0 8.07 9.03 24.52 o 3 25 0 249.18 228.66 66.45 o 0 26 0 234.16 270.96 35.48 o 1 26 0 341.95 349.01 28.05 o 2 26 0 689.84 634.17 52.90 o 3 26 0 155.19 143.54 45.16 o 1 27 0 30.60 25.82 18.89 o 2 27 0 7.21 -12.98 19.84 o 0 28 0 3481.52 3188.27 120.64 o 1 28 0 323.12 330.19 29.15 o -5 0 1 1036.88 938.68 60.00 o -3 0 1 1286.04 1689.66 118.06 o -1 0 1 21965.33 21904.36 1607.68 o 1 0 1 9273.73 8711.04 204.32 o 3 0 1 87.33 73.24 13.53 o 5 0 1 2525.17 2474.31 77.74 o -6 1 1 667.62 693.46 41.05 o -5 1 1 3987.08 3994.69 168.38 o -4 1 1 542.23 535.12 36.78 o -3 1 1 9821.33 9490.07 167.80 o -2 1 1 7860.64 7539.93 402.12 o -1 1 1 33809.46 36431.36 1435.81 o 1 1 1 893.47 964.11 18.84 o 2 1 1 3663.36 3303.22 72.04 o 3 1 1 4525.56 4113.21 73.97 o 4 1 1 118.23 118.36 11.41 o 5 1 1 509.00 515.18 20.94 o 6 1 1 635.02 618.37 37.63 o -6 2 1 383.88 370.64 30.10 o -5 2 1 76.52 88.51 24.12 o -4 2 1 912.98 802.01 44.34 o -3 2 1 64.77 46.61 16.99 o -2 2 1 3470.39 3549.55 138.06 o -1 2 1 4773.85 4882.46 97.87 o 0 2 1 3140.81 2517.33 87.09 o 1 2 1 563.94 538.92 36.77 o 2 2 1 104.83 116.04 7.68 o 3 2 1 432.86 402.95 23.00 o 4 2 1 1601.02 1562.96 43.58 o 5 2 1 19.95 16.02 11.62 o 6 2 1 224.42 230.35 39.68 o -6 3 1 111.31 130.32 32.90 o -5 3 1 431.82 371.25 38.56 o -4 3 1 2498.13 2383.85 94.61 o -3 3 1 0.08 -1.07 6.55 o -2 3 1 9630.28 9911.74 202.12 o -1 3 1 1108.25 1174.29 21.20 o 0 3 1 3842.57 3917.66 58.18 o 1 3 1 452.01 444.63 26.77 o 2 3 1 13744.53 13664.16 216.88 o 3 3 1 948.38 875.90 23.77 o 4 3 1 2729.36 2555.25 53.74 o 5 3 1 1455.92 1356.92 37.76 o 6 3 1 3705.13 3786.76 223.22 o -6 4 1 385.64 393.97 40.04 o -5 4 1 102.60 110.41 13.90 o -4 4 1 668.16 649.12 33.78 o -3 4 1 1457.15 1584.75 35.29 o -2 4 1 3118.18 3008.49 93.62 o -1 4 1 48.30 52.71 4.13 o 0 4 1 704.56 787.95 21.50 o 1 4 1 23688.56 24361.24 349.73 o 3 4 1 476.07 482.75 17.63 o 4 4 1 2912.62 3031.10 75.52 o 5 4 1 218.03 239.87 21.80 o 6 4 1 7.35 13.61 18.93 o -6 5 1 60.82 90.86 45.48 o -5 5 1 3218.21 3099.14 77.07 o -4 5 1 2624.40 2598.40 68.83 o -3 5 1 5275.28 4880.37 105.42 o -2 5 1 68.95 68.29 5.52 o -1 5 1 6499.31 7000.04 231.20 o 0 5 1 3153.92 3258.77 69.12 o 1 5 1 34711.80 34892.43 435.24 o 2 5 1 31.78 31.58 7.06 o 3 5 1 3652.81 3730.71 68.49 o 4 5 1 2608.30 2543.61 53.05 o 5 5 1 1150.80 1150.77 57.44 o 6 5 1 177.61 187.61 18.93 o -6 6 1 13.14 18.33 24.20 o -5 6 1 199.47 214.65 17.19 o -4 6 1 44.71 35.30 16.47 o -3 6 1 364.84 331.53 18.57 o -1 6 1 2405.49 2434.64 55.93 o 0 6 1 32.48 44.71 4.65 o 1 6 1 7019.72 7331.22 94.53 o 2 6 1 21.47 28.20 6.37 o 3 6 1 4904.64 4912.21 84.93 o 4 6 1 469.81 484.84 21.14 o 5 6 1 996.54 1049.17 38.86 o 6 6 1 26.59 34.03 16.61 o -6 7 1 3.40 66.45 60.64 o -5 7 1 5198.44 4953.67 127.95 o -4 7 1 904.93 840.13 64.82 o -3 7 1 3539.25 3585.35 80.14 o -1 7 1 20230.90 21686.90 465.32 o 0 7 1 11745.57 12740.11 204.20 o 1 7 1 2186.00 2108.90 30.35 o 2 7 1 2728.41 3058.58 41.49 o 3 7 1 985.62 879.07 39.01 o 4 7 1 4495.50 4380.06 80.00 o 5 7 1 17.31 22.14 11.73 o 6 7 1 125.97 143.60 18.03 o -6 8 1 34.40 88.38 67.09 o -5 8 1 1082.14 1058.55 37.68 o -4 8 1 2391.66 2365.08 85.61 o -3 8 1 167.69 180.02 37.72 o -2 8 1 2290.28 2371.34 44.70 o -1 8 1 554.78 599.57 23.22 o 0 8 1 6537.22 7150.94 118.19 o 1 8 1 358.55 313.03 8.38 o 2 8 1 5662.19 6207.77 83.28 o 3 8 1 1583.13 1692.22 31.64 o 4 8 1 12.45 9.78 8.20 o 5 8 1 440.99 410.42 36.69 o 6 8 1 168.05 153.51 18.21 o -6 9 1 294.66 342.57 92.90 o -5 9 1 35.27 38.19 16.30 o -4 9 1 111.36 104.04 29.91 o -3 9 1 157.33 196.71 41.04 o -2 9 1 2645.66 2580.30 49.11 o -1 9 1 309.21 341.17 13.61 o 0 9 1 3963.89 3917.78 72.35 o 1 9 1 173.82 237.95 7.72 o 2 9 1 5138.13 5297.23 72.22 o 3 9 1 514.25 508.23 16.20 o 4 9 1 4586.91 4685.70 93.99 o 5 9 1 110.39 112.96 14.45 o 6 9 1 1104.80 1108.41 36.81 o -6 10 1 383.24 515.47 124.51 o -5 10 1 171.97 170.08 18.83 o -4 10 1 1749.74 1688.01 69.41 o -3 10 1 92.96 83.72 9.01 o -2 10 1 2603.94 2803.79 53.36 o -1 10 1 3043.54 2998.15 66.13 o 0 10 1 1085.29 1123.30 29.52 o 1 10 1 374.68 444.32 10.60 o 2 10 1 10.61 17.24 5.07 o 3 10 1 831.63 844.77 21.87 o 4 10 1 151.19 161.57 14.42 o 5 10 1 257.62 244.10 17.98 o 6 10 1 273.80 316.69 22.76 o -6 11 1 62.69 285.80 94.19 o -5 11 1 1854.89 1862.94 56.26 o -4 11 1 142.51 160.81 30.68 o -3 11 1 6722.55 6627.01 112.68 o -2 11 1 2136.31 2034.91 47.63 o -1 11 1 9608.62 9388.96 179.73 o 0 11 1 42.49 44.44 4.82 o 1 11 1 9441.54 10382.26 133.76 o 2 11 1 7688.04 7852.30 104.32 o 3 11 1 5900.98 6131.43 98.66 o 4 11 1 29.37 51.98 19.26 o 5 11 1 348.47 359.01 46.37 o 6 11 1 566.20 582.39 35.70 o -6 12 1 25.21 217.41 89.67 o -5 12 1 448.63 503.62 45.41 o -4 12 1 81.68 81.77 16.50 o -3 12 1 1058.94 1112.36 64.40 o -2 12 1 2094.00 2274.17 47.08 o -1 12 1 299.61 301.41 17.77 o 0 12 1 3160.02 3334.01 60.85 o 1 12 1 12693.75 13499.70 172.48 o 2 12 1 17.69 15.91 5.54 o 3 12 1 450.97 484.58 15.19 o 4 12 1 213.32 234.35 37.34 o 5 12 1 1371.27 1562.10 68.66 o 6 12 1 265.13 309.02 36.13 o -6 13 1 72.36 650.94 152.90 o -5 13 1 2289.97 2355.16 67.92 o -4 13 1 95.10 97.63 31.73 o -3 13 1 6955.27 6937.32 122.92 o -2 13 1 6069.42 6252.28 124.98 o -1 13 1 2049.29 1943.61 59.68 o 0 13 1 58.30 61.24 14.84 o 1 13 1 1769.29 1723.39 27.02 o 2 13 1 6561.15 6596.65 89.48 o 3 13 1 947.07 901.02 21.60 o 4 13 1 16.04 21.75 11.69 o 5 13 1 144.23 159.86 32.07 o -5 14 1 53.87 85.47 30.95 o -4 14 1 651.78 676.24 40.57 o -3 14 1 1858.18 1850.67 42.92 o -2 14 1 687.48 653.12 32.26 o -1 14 1 6.36 14.19 10.04 o 0 14 1 358.19 369.52 20.32 o 1 14 1 742.57 786.82 16.52 o 2 14 1 18.88 13.14 5.78 o 3 14 1 648.15 624.23 17.79 o 4 14 1 900.07 939.36 27.79 o 5 14 1 16.69 10.71 37.82 o -5 15 1 2.16 16.38 26.70 o -4 15 1 2202.01 2108.92 62.66 o -3 15 1 1527.44 1566.23 43.68 o -2 15 1 4739.81 4699.04 130.00 o -1 15 1 40.05 42.53 11.76 o 0 15 1 7474.63 7705.84 153.50 o 1 15 1 20.31 15.97 6.48 o 2 15 1 2591.45 2548.33 39.92 o 3 15 1 761.92 791.02 20.15 o 4 15 1 3074.88 3070.88 65.09 o -5 16 1 204.45 212.98 40.77 o -4 16 1 385.45 384.72 28.31 o -3 16 1 155.23 166.43 16.71 o -2 16 1 1780.85 1581.71 44.64 o -1 16 1 263.89 258.06 25.16 o 0 16 1 937.01 957.53 32.85 o 1 16 1 2552.09 2454.68 64.84 o 2 16 1 225.02 241.54 10.74 o 3 16 1 253.23 269.45 13.00 o 4 16 1 357.81 324.46 144.92 o -5 17 1 612.06 579.33 47.74 o -4 17 1 1053.27 1055.75 91.46 o -3 17 1 1248.47 1199.14 52.58 o -2 17 1 401.30 351.61 21.38 o -1 17 1 4853.00 4862.40 147.09 o 0 17 1 911.71 906.42 46.45 o 1 17 1 2584.57 2417.00 65.80 o 2 17 1 902.01 920.40 25.80 o 3 17 1 1533.59 1713.55 39.26 o 4 17 1 1275.35 1217.97 42.65 o 5 17 1 1067.18 1166.41 64.51 o -4 18 1 2.45 -7.54 12.95 o -3 18 1 366.86 362.47 22.80 o -2 18 1 184.68 168.23 17.98 o -1 18 1 2601.97 2680.68 66.36 o 0 18 1 473.30 518.05 36.77 o 1 18 1 2.18 9.61 12.68 o 2 18 1 308.05 312.05 24.84 o 3 18 1 2764.06 2953.45 124.19 o 4 18 1 877.81 812.23 50.97 o -4 19 1 190.11 134.98 202.25 o -3 19 1 3804.21 3588.38 158.70 o -2 19 1 362.08 342.71 31.29 o -1 19 1 2890.61 2822.11 69.78 o 0 19 1 3748.91 3845.78 91.61 o 1 19 1 3936.62 3723.52 86.89 o 2 19 1 232.15 204.36 37.42 o 3 19 1 122.44 187.17 21.03 o 4 19 1 3431.80 3670.83 127.74 o 5 19 1 1610.72 1672.84 80.64 o -4 20 1 323.09 338.46 25.81 o -3 20 1 40.18 27.07 16.40 o -2 20 1 623.17 554.37 29.81 o -1 20 1 584.35 627.42 30.31 o 0 20 1 1500.13 1480.28 56.45 o 1 20 1 44.18 57.74 16.42 o 2 20 1 1240.93 1256.29 65.48 o 3 20 1 2.73 -2.55 20.00 o 4 20 1 91.41 75.99 18.27 o -4 21 1 487.12 380.64 387.08 o -3 21 1 37.10 38.98 17.45 o -2 21 1 1158.25 1091.59 82.90 o -1 21 1 250.80 261.80 21.64 o 0 21 1 3922.59 3740.45 110.64 o 1 21 1 2646.10 2527.37 67.04 o 2 21 1 3095.78 2775.26 73.21 o 3 21 1 1.53 -9.97 15.61 o 4 21 1 1218.75 1291.46 48.71 o -4 22 1 580.51 582.91 54.84 o -3 22 1 510.58 435.56 28.90 o -2 22 1 680.90 543.21 41.29 o -1 22 1 1505.40 1371.87 45.39 o 0 22 1 670.96 715.38 33.29 o 1 22 1 66.55 93.23 18.70 o 2 22 1 3.04 2.89 16.19 o 3 22 1 549.82 564.61 33.61 o 4 22 1 99.57 100.48 21.84 o -4 23 1 0.88 16.77 18.25 o -3 23 1 1642.16 1557.04 52.46 o -2 23 1 774.36 806.39 36.95 o -1 23 1 1927.05 1956.75 57.71 o 0 23 1 7.18 32.57 15.61 o 1 23 1 3156.10 3109.14 79.37 o 2 23 1 687.00 627.54 39.68 o 3 23 1 1118.74 1019.56 44.70 o 4 23 1 11.78 26.20 20.45 o -3 24 1 355.54 348.79 29.15 o -2 24 1 23.93 30.75 17.67 o -1 24 1 37.76 49.73 17.07 o 0 24 1 32.01 29.62 16.35 o 1 24 1 2498.24 2628.94 100.64 o 2 24 1 477.04 461.03 31.68 o 3 24 1 122.16 84.52 25.81 o -3 25 1 760.83 609.01 52.26 o -2 25 1 2214.82 2068.10 62.91 o -1 25 1 265.28 240.63 24.16 o 0 25 1 281.03 244.23 23.49 o 1 25 1 1242.75 1249.87 70.00 o 2 25 1 1625.60 1702.79 92.58 o 3 25 1 792.80 706.49 45.48 o -3 26 1 201.97 182.57 36.13 o -2 26 1 77.00 96.77 21.67 o -1 26 1 22.62 33.01 19.55 o 0 26 1 219.15 215.03 23.92 o 1 26 1 6.42 3.98 18.23 o 2 26 1 362.91 354.64 30.27 o -2 27 1 140.49 151.51 25.08 o -1 27 1 183.88 182.81 24.78 o 0 27 1 1084.77 1094.44 44.48 o 1 27 1 247.97 221.82 26.45 o 2 27 1 1124.09 1079.00 48.36 o -1 28 1 40.03 65.16 20.92 o 0 28 1 1.38 7.54 18.83 o 1 28 1 125.39 163.97 32.58 o 0 29 1 686.08 648.84 38.50 o -6 0 2 997.54 910.93 67.74 o -4 0 2 1630.33 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