#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:22:27 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181033 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/13/2211379.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_2211379_Fobs loop_ _publ_author_name 'Wang, Wu-Shang' 'Gao, Min' 'Chen, Xiangji' 'Liu, Boli' _publ_section_title ; 2-(4-Amino-3-iodophenyl)-1,3-benzothiazole ; _journal_coeditor_code FB2027 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o5668 _journal_page_last o5669 _journal_volume 62 _journal_year 2006 _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 97.446 _cell_angle_gamma 90.000 _cell_length_a 7.8023 _cell_length_b 8.7783 _cell_length_c 18.5532 _exptl_crystal_F_000 680.00 _reflns_d_resolution_high 0.8378 _cod_data_source_file fb2027Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' xb0570m in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 286.99 _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 17531.44 17575.53 250.25 o 4 0 0 27632.85 27733.88 384.13 o 5 0 0 3512.10 3144.89 95.34 o 6 0 0 1525.61 1457.50 81.54 o 7 0 0 1883.39 1803.18 93.32 o 8 0 0 1760.63 1605.43 98.28 o 9 0 0 1267.89 1102.83 103.16 o 1 1 0 4345.76 4477.69 65.13 o 2 1 0 12577.11 12771.18 167.03 o 3 1 0 5087.26 4981.70 55.01 o 4 1 0 1562.99 1629.94 46.06 o 5 1 0 6331.34 6216.53 244.87 o 6 1 0 8662.00 8467.58 129.75 o 7 1 0 423.75 341.40 41.54 o 8 1 0 17.36 21.55 39.87 o 9 1 0 686.78 583.16 62.82 o 0 2 0 31229.87 32841.24 379.00 o 1 2 0 7225.99 6988.46 99.04 o 2 2 0 22.75 44.85 14.89 o 3 2 0 6332.03 6596.99 68.46 o 4 2 0 10282.71 10144.16 126.64 o 5 2 0 4244.93 4311.43 82.11 o 6 2 0 222.64 195.38 34.10 o 7 2 0 1772.93 1823.18 70.06 o 8 2 0 1840.43 1958.76 90.42 o 9 2 0 296.96 285.75 75.86 o 1 3 0 8802.51 8605.29 108.21 o 2 3 0 9452.27 9851.97 145.66 o 3 3 0 920.55 850.29 18.96 o 4 3 0 23.61 26.32 12.88 o 5 3 0 1667.90 1615.24 73.38 o 6 3 0 1992.88 1902.03 64.70 o 7 3 0 345.94 300.32 44.23 o 8 3 0 25.79 -9.12 43.05 o 0 4 0 1733.21 1852.82 43.17 o 1 4 0 1254.52 1185.73 21.10 o 2 4 0 68.60 49.62 30.25 o 3 4 0 682.75 641.06 30.92 o 4 4 0 1547.74 1544.64 39.36 o 5 4 0 476.98 477.31 68.79 o 6 4 0 0.56 -12.74 32.20 o 7 4 0 213.25 194.80 44.84 o 8 4 0 249.83 275.07 53.22 o 1 5 0 274.94 229.92 17.21 o 2 5 0 613.00 658.62 29.27 o 3 5 0 9.41 11.32 19.63 o 4 5 0 4.81 11.47 23.86 o 5 5 0 169.13 249.83 53.18 o 6 5 0 2.43 -4.96 47.71 o 7 5 0 291.33 290.18 50.86 o 8 5 0 65.62 39.02 53.67 o 0 6 0 1023.76 1222.90 46.95 o 1 6 0 55.45 22.91 26.42 o 2 6 0 107.21 126.52 23.07 o 3 6 0 32.59 46.52 25.10 o 4 6 0 3.65 4.96 40.73 o 5 6 0 0.09 -4.63 43.08 o 6 6 0 108.62 79.01 53.60 o 7 6 0 47.26 33.57 66.48 o 1 7 0 1337.39 1400.48 60.75 o 2 7 0 135.01 93.26 26.82 o 3 7 0 291.61 278.69 46.36 o 4 7 0 125.14 109.22 49.31 o 5 7 0 1008.28 1074.38 80.19 o 6 7 0 384.68 340.20 68.58 o 0 8 0 833.13 928.31 56.04 o 1 8 0 140.51 105.10 40.56 o 2 8 0 203.92 189.58 47.63 o 3 8 0 1.72 7.91 45.94 o 4 8 0 580.67 527.09 68.16 o 5 8 0 112.55 113.01 62.35 o 1 9 0 493.99 363.26 49.39 o 2 9 0 1064.12 1042.32 74.22 o 3 9 0 3.94 1.26 45.94 o 4 9 0 3.09 -29.03 49.81 o 0 10 0 249.45 201.53 50.99 o 1 10 0 87.54 85.47 32.86 o 2 10 0 18.41 -2.27 46.87 o -9 1 1 222.23 233.68 53.03 o -8 1 1 80.62 98.14 43.48 o -7 1 1 9.54 17.09 32.78 o -6 1 1 535.84 514.76 40.01 o -5 1 1 644.52 636.77 36.52 o -4 1 1 356.38 378.69 18.08 o -3 1 1 157.46 144.90 24.23 o 1 1 1 28.78 30.71 8.50 o 2 1 1 2388.36 2332.77 31.18 o 3 1 1 108.97 138.62 13.64 o 4 1 1 1861.61 2096.24 38.60 o 5 1 1 138.42 144.51 25.52 o 6 1 1 857.53 766.73 117.26 o 7 1 1 284.92 301.72 86.80 o 8 1 1 82.48 55.11 42.28 o 9 1 1 1.14 7.87 45.69 o -9 2 1 23.88 23.88 49.25 o -8 2 1 1670.89 1615.05 74.46 o -7 2 1 145.43 185.94 39.11 o -6 2 1 516.00 482.38 41.73 o -5 2 1 1.54 13.76 15.36 o -4 2 1 6179.02 6124.25 90.25 o -3 2 1 5359.96 5535.56 56.99 o -2 2 1 353.45 378.83 18.43 o -1 2 1 1.48 8.56 6.47 o 0 2 1 9149.34 8623.93 106.78 o 1 2 1 38998.10 39658.21 463.48 o 2 2 1 1219.64 1232.50 40.05 o 3 2 1 3185.69 3304.05 89.88 o 4 2 1 3878.59 3956.66 55.87 o 5 2 1 2280.68 2103.72 63.49 o 6 2 1 51.22 53.77 36.86 o 7 2 1 1294.42 1331.45 71.86 o 8 2 1 419.20 351.24 50.05 o 9 2 1 177.62 163.72 50.15 o -8 3 1 93.04 75.78 43.99 o -7 3 1 23.41 33.05 35.43 o -6 3 1 1715.00 1632.01 60.89 o -5 3 1 5313.70 5057.77 90.61 o -4 3 1 3908.29 3883.45 51.34 o -3 3 1 7599.89 7827.31 83.20 o -2 3 1 3934.96 3740.68 39.66 o -1 3 1 6810.83 6829.11 67.61 o 0 3 1 2680.28 2772.58 55.54 o 1 3 1 3486.88 3389.17 63.95 o 2 3 1 8967.62 9248.86 134.47 o 3 3 1 1828.75 1767.89 34.65 o 4 3 1 628.59 660.36 40.59 o 5 3 1 478.12 505.91 28.02 o 6 3 1 3224.82 3160.18 154.20 o 7 3 1 1461.99 1503.59 78.51 o 8 3 1 103.22 94.57 47.84 o -8 4 1 1251.41 1040.42 69.64 o -7 4 1 922.23 1003.00 62.39 o -6 4 1 1392.83 1562.18 64.23 o -5 4 1 117.52 97.19 28.23 o -4 4 1 7488.02 7109.46 116.21 o -3 4 1 6153.51 6128.06 128.16 o -2 4 1 1746.94 1834.08 33.35 o -1 4 1 1068.39 993.30 89.28 o 0 4 1 11054.17 11249.50 153.53 o 1 4 1 14864.00 14443.50 109.73 o 2 4 1 9.89 14.77 14.72 o 3 4 1 2636.20 2640.76 54.98 o 4 4 1 3135.81 3146.25 53.62 o 5 4 1 4435.97 4467.83 70.51 o 6 4 1 82.69 129.30 36.79 o 7 4 1 1207.24 1221.57 65.77 o 8 4 1 622.53 596.31 63.67 o -8 5 1 61.88 36.53 51.59 o -7 5 1 318.19 178.63 48.56 o -6 5 1 1298.11 1460.40 141.58 o -5 5 1 3758.10 3765.81 123.27 o -4 5 1 846.30 958.51 64.88 o -3 5 1 2728.82 2762.03 87.01 o -2 5 1 3772.30 3652.28 69.21 o -1 5 1 5678.17 5607.06 68.75 o 0 5 1 3563.11 3405.09 51.25 o 1 5 1 2529.50 2508.53 46.89 o 2 5 1 9892.94 10011.69 264.09 o 3 5 1 3850.98 3686.52 67.49 o 4 5 1 540.14 536.41 34.44 o 5 5 1 1157.96 1166.34 74.34 o 6 5 1 2724.79 2821.86 116.80 o 7 5 1 1818.99 2017.54 83.66 o 8 5 1 75.55 66.55 50.85 o -7 6 1 917.15 888.00 87.93 o -6 6 1 284.32 283.99 65.72 o -5 6 1 1.42 26.25 45.02 o -4 6 1 3927.69 4021.70 121.68 o -3 6 1 3496.06 3331.53 101.40 o -2 6 1 177.93 183.61 38.79 o -1 6 1 444.53 464.45 35.55 o 0 6 1 2913.37 2953.97 68.33 o 1 6 1 5271.92 3923.50 85.58 o 2 6 1 304.09 290.68 26.79 o 3 6 1 1406.10 1443.09 48.34 o 4 6 1 694.06 696.45 42.03 o 5 6 1 2776.09 2830.52 110.40 o 6 6 1 83.42 19.27 53.43 o 7 6 1 432.39 383.79 74.97 o -6 7 1 985.26 1071.44 93.07 o -5 7 1 551.22 611.91 67.74 o -4 7 1 328.32 340.46 56.80 o -3 7 1 295.87 229.05 45.36 o -2 7 1 1821.68 1785.84 79.77 o -1 7 1 3529.16 3599.96 102.32 o 0 7 1 12.01 13.97 30.04 o 1 7 1 576.43 403.85 270.83 o 2 7 1 2147.80 2249.78 114.57 o 3 7 1 1240.44 1282.45 51.24 o 4 7 1 5.14 7.53 29.64 o 5 7 1 78.33 134.72 53.10 o 6 7 1 475.50 529.53 78.93 o -6 8 1 4.50 21.63 65.55 o -5 8 1 173.67 82.72 55.20 o -4 8 1 775.01 699.26 68.24 o -3 8 1 163.33 200.35 51.75 o -2 8 1 73.65 123.44 44.93 o -1 8 1 131.35 67.40 36.52 o 0 8 1 892.30 869.07 56.63 o 1 8 1 206.81 236.87 44.85 o 2 8 1 461.36 447.64 37.55 o 3 8 1 18.77 2.60 30.28 o 4 8 1 895.84 910.63 78.00 o 5 8 1 483.07 402.81 66.73 o -4 9 1 7.05 -0.08 54.70 o -3 9 1 47.30 46.03 52.68 o -2 9 1 107.61 100.56 45.36 o -1 9 1 281.99 325.82 51.67 o 0 9 1 8.28 17.39 26.46 o 1 9 1 38.85 1.09 40.98 o 2 9 1 103.65 86.33 48.55 o 3 9 1 209.60 239.31 57.72 o 4 9 1 11.93 22.38 57.22 o -2 10 1 3.47 -20.20 49.14 o -1 10 1 172.74 93.75 31.59 o 0 10 1 24.75 17.29 31.80 o 1 10 1 16.67 10.35 47.37 o 2 10 1 5.16 -21.79 51.16 o -9 0 2 82.12 51.50 64.62 o -8 0 2 1175.69 1067.82 89.78 o -7 0 2 8994.26 8826.98 199.85 o -6 0 2 1476.36 1335.66 78.00 o -5 0 2 240.63 198.20 45.69 o -4 0 2 11024.96 11130.70 116.95 o -1 0 2 23695.10 23509.13 278.02 o 1 0 2 36971.46 39162.58 450.52 o 2 0 2 16679.20 17055.34 211.29 o 3 0 2 3422.42 3398.21 51.71 o 4 0 2 12184.88 11940.95 130.73 o 5 0 2 6564.91 6450.09 143.64 o 6 0 2 3297.82 3227.02 108.89 o 7 0 2 156.87 98.79 51.33 o 8 0 2 4041.30 3997.97 149.78 o 9 0 2 1103.75 1060.16 103.16 o -9 1 2 1574.65 1644.96 81.60 o -8 1 2 2136.41 2201.02 80.96 o -7 1 2 346.94 336.64 40.31 o -6 1 2 1239.06 1387.18 54.89 o -5 1 2 8746.54 8870.71 90.08 o -4 1 2 7780.62 7422.86 100.50 o -3 1 2 14.40 30.65 12.72 o 0 1 2 8035.45 7865.01 101.90 o 1 1 2 1041.78 1221.47 31.39 o 2 1 2 16172.01 16102.96 141.83 o 3 1 2 21362.42 22196.62 145.81 o 4 1 2 372.79 359.03 20.33 o 5 1 2 135.71 179.67 20.90 o 6 1 2 3415.21 3358.21 105.35 o 7 1 2 3982.76 4038.52 132.70 o 8 1 2 388.76 414.31 50.08 o 9 1 2 179.86 188.60 50.22 o -9 2 2 17.04 -2.25 47.93 o -8 2 2 1048.70 1136.37 67.21 o -7 2 2 3123.91 3158.96 84.94 o -6 2 2 1127.03 1204.14 36.60 o -5 2 2 215.37 228.55 18.98 o -4 2 2 2366.53 2346.72 58.99 o -3 2 2 24837.30 25038.20 228.06 o -2 2 2 9702.02 9743.25 129.42 o -1 2 2 459.57 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2 2.17 29.49 31.84 o 0 10 2 182.89 150.21 40.77 o 1 10 2 298.10 253.20 56.88 o 2 10 2 44.49 7.74 53.26 o -9 1 3 93.32 103.64 52.75 o -8 1 3 394.35 407.87 51.65 o -7 1 3 56.60 36.57 47.16 o -6 1 3 254.91 274.25 23.79 o -5 1 3 110.96 77.10 13.69 o -4 1 3 683.52 717.69 24.35 o -3 1 3 3682.51 3769.71 42.99 o -2 1 3 1004.48 1099.80 34.67 o -1 1 3 355.76 338.61 18.93 o 0 1 3 8233.82 8510.37 79.01 o 1 1 3 3637.68 3827.22 42.24 o 2 1 3 722.65 809.09 27.64 o 3 1 3 4795.80 5077.04 71.68 o 4 1 3 1243.57 1260.68 26.47 o 5 1 3 249.41 238.10 23.37 o 6 1 3 129.09 140.90 24.28 o 7 1 3 208.83 197.26 37.37 o 8 1 3 86.77 71.79 40.57 o -9 2 3 122.07 96.40 51.27 o -8 2 3 8.15 -7.44 39.69 o -7 2 3 1372.03 1537.18 63.25 o -6 2 3 1705.19 1627.96 38.45 o -5 2 3 252.21 255.52 23.33 o -4 2 3 489.82 498.14 22.66 o -3 2 3 7618.11 7448.04 109.97 o -2 2 3 4531.11 4422.07 74.39 o 0 2 3 28572.34 29385.97 244.93 o 1 2 3 163.79 228.63 18.85 o 2 2 3 4211.18 4197.74 57.69 o 3 2 3 3.42 1.91 9.53 o 4 2 3 2876.63 2822.25 47.80 o 5 2 3 885.79 890.21 44.17 o 6 2 3 622.71 641.07 35.12 o 7 2 3 70.83 21.39 34.12 o 8 2 3 523.18 501.36 61.05 o -8 3 3 2333.64 2299.19 89.44 o -7 3 3 610.88 607.55 51.23 o -6 3 3 1868.63 1834.65 112.63 o -5 3 3 2583.95 2646.35 105.85 o -4 3 3 2442.19 2282.46 63.31 o -3 3 3 2920.51 2839.00 39.23 o -2 3 3 2378.64 2366.07 40.33 o -1 3 3 13979.29 14088.89 147.59 o 0 3 3 2637.02 2535.00 53.43 o 1 3 3 3317.09 3563.94 70.09 o 2 3 3 892.26 939.65 68.75 o 3 3 3 12388.15 12208.22 112.12 o 4 3 3 3052.45 3158.16 105.96 o 5 3 3 5.85 17.00 21.34 o 6 3 3 746.23 692.16 36.82 o 7 3 3 1163.26 1068.61 58.82 o 8 3 3 1001.30 1076.61 110.91 o -8 4 3 3.40 20.30 50.08 o -7 4 3 3209.10 3108.68 90.40 o -6 4 3 2326.88 2570.49 74.68 o -5 4 3 97.88 98.75 29.24 o -4 4 3 12.80 28.11 21.28 o -3 4 3 9526.76 9815.59 109.08 o -2 4 3 14112.71 13821.75 179.65 o -1 4 3 11.00 7.68 14.81 o 0 4 3 3539.94 2518.76 56.71 o 1 4 3 2945.39 2679.42 45.78 o 2 4 3 17691.49 18035.15 179.54 o 3 4 3 0.60 -1.42 18.97 o 4 4 3 4018.27 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