#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:34:08 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181254 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/32/2233205.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_2233205_Fobs loop_ _publ_author_name 'Liu, Jing-Jing' 'Zheng, Ren-Lin' 'Yang, Sheng-Yong' 'Xie, Yong-Mei' _publ_section_title ; (2-Anilino-4-methylthiazol-5-yl)(4-chlorophenyl)methanone ; _journal_coeditor_code IM2345 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o161 _journal_volume 68 _journal_year 2012 _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 90.900 _cell_angle_gamma 90.000 _cell_length_a 22.8350 _cell_length_b 8.0587 _cell_length_c 25.3653 _exptl_crystal_F_000 2040.00 _reflns_d_resolution_high 0.8409 _cod_data_source_file im2345Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 111026_s4_wlj in P21/n # 14 ' _shelx_refln_list_code 4 _shelx_f_calc_maximum 446.87 _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 4 0 0 356.03 395.38 13.35 o 6 0 0 1971.89 1925.46 34.93 o 8 0 0 23093.30 23016.18 129.11 o 10 0 0 1456.38 1732.82 42.96 o 12 0 0 40607.37 43246.24 329.98 o 14 0 0 369.94 485.08 40.34 o 16 0 0 749.85 652.49 49.44 o 18 0 0 1119.01 1083.42 66.82 o 20 0 0 2469.24 2391.50 105.82 o 22 0 0 834.44 763.64 63.74 o 24 0 0 44.68 96.88 29.62 o 26 0 0 6.30 53.58 28.30 o 2 1 0 1460.36 1327.69 16.42 o 3 1 0 141.92 133.03 5.64 o 4 1 0 13264.27 13852.27 40.91 o 5 1 0 1660.05 1900.74 17.66 o 6 1 0 16789.94 16429.81 61.87 o 7 1 0 111.34 105.42 7.04 o 8 1 0 652.40 694.56 15.47 o 9 1 0 4052.40 4053.36 42.55 o 10 1 0 264.68 255.46 13.72 o 11 1 0 1476.81 1360.32 31.60 o 12 1 0 5784.05 6223.64 70.21 o 13 1 0 1837.02 1950.85 52.19 o 14 1 0 3122.06 2932.74 67.95 o 15 1 0 4.77 17.83 18.28 o 16 1 0 4.22 14.70 10.49 o 17 1 0 658.28 616.36 34.95 o 18 1 0 1076.66 1078.07 47.04 o 19 1 0 24.88 32.79 21.07 o 20 1 0 0.26 -4.67 12.35 o 21 1 0 24.94 12.83 12.79 o 22 1 0 30.36 18.61 13.36 o 23 1 0 106.93 128.18 22.03 o 24 1 0 47.16 -4.72 12.35 o 25 1 0 15.11 32.57 16.67 o 26 1 0 163.80 136.80 24.42 o 27 1 0 33.39 60.94 19.91 o 0 2 0 14659.54 14794.37 74.88 o 1 2 0 58522.55 59235.83 186.04 o 2 2 0 16090.81 16879.19 114.00 o 3 2 0 15917.16 15595.51 59.59 o 4 2 0 12963.46 13012.57 66.34 o 5 2 0 165.18 161.30 8.92 o 6 2 0 2.80 0.29 2.46 o 7 2 0 1496.77 1454.80 18.15 o 8 2 0 498.69 471.89 11.68 o 9 2 0 208.81 247.99 10.37 o 10 2 0 518.94 610.21 16.74 o 11 2 0 3346.41 3269.21 45.26 o 12 2 0 256.14 309.29 18.51 o 13 2 0 2289.32 2316.56 42.77 o 14 2 0 2134.13 2128.71 55.09 o 15 2 0 56.14 32.59 10.70 o 16 2 0 30.95 59.41 13.46 o 17 2 0 2622.91 2653.47 90.77 o 18 2 0 224.07 251.77 24.88 o 19 2 0 2352.99 2298.18 111.00 o 20 2 0 884.11 846.13 44.34 o 21 2 0 105.68 117.77 19.78 o 22 2 0 0.96 -7.83 11.46 o 23 2 0 21.30 20.42 19.00 o 24 2 0 2.19 4.32 14.87 o 25 2 0 14.96 6.75 27.55 o 26 2 0 17.50 44.76 30.03 o 1 3 0 1954.82 2055.11 21.87 o 2 3 0 34.22 31.48 5.93 o 3 3 0 6882.53 7086.52 50.60 o 4 3 0 2830.51 2735.51 33.43 o 5 3 0 2997.22 3061.00 37.66 o 6 3 0 2581.33 2294.71 34.79 o 7 3 0 698.19 712.88 24.57 o 8 3 0 69.65 64.16 5.16 o 9 3 0 126.40 142.35 8.16 o 10 3 0 402.08 415.07 11.49 o 11 3 0 288.06 308.79 12.71 o 12 3 0 179.68 174.68 14.39 o 13 3 0 388.19 336.88 20.51 o 14 3 0 295.89 262.13 19.38 o 15 3 0 2593.34 2607.08 60.67 o 16 3 0 492.08 455.63 27.59 o 17 3 0 117.57 93.72 15.03 o 18 3 0 227.01 174.77 19.13 o 19 3 0 142.60 146.42 19.13 o 20 3 0 137.41 190.57 21.66 o 21 3 0 347.54 350.69 51.07 o 22 3 0 5.82 -9.40 21.19 o 23 3 0 192.86 213.30 43.48 o 24 3 0 7.04 -11.10 26.73 o 25 3 0 8.33 79.24 33.79 o 0 4 0 11852.79 12024.93 241.85 o 1 4 0 585.59 649.65 13.60 o 2 4 0 7913.58 8031.60 49.40 o 3 4 0 3285.62 3320.17 31.21 o 4 4 0 13.41 19.04 3.44 o 5 4 0 190.07 209.67 13.67 o 6 4 0 329.45 375.55 15.24 o 7 4 0 689.38 766.87 22.17 o 8 4 0 118.47 87.65 14.00 o 9 4 0 2316.08 2352.00 62.30 o 10 4 0 5694.09 5738.64 69.37 o 11 4 0 3.32 -0.91 8.65 o 12 4 0 50.87 36.45 16.98 o 13 4 0 649.37 567.23 52.80 o 14 4 0 215.07 216.30 15.37 o 15 4 0 14.18 3.24 8.44 o 16 4 0 814.62 783.15 31.62 o 17 4 0 849.37 908.13 74.22 o 18 4 0 2.33 28.32 24.14 o 19 4 0 169.16 139.58 31.88 o 20 4 0 565.03 741.84 71.61 o 21 4 0 29.50 78.86 32.31 o 22 4 0 527.53 567.03 65.97 o 23 4 0 1.07 27.37 25.49 o 24 4 0 21.33 10.93 22.65 o 1 5 0 1569.11 1577.51 26.21 o 2 5 0 12.90 6.89 3.78 o 3 5 0 4.59 -0.40 3.87 o 4 5 0 51.62 49.47 8.21 o 5 5 0 771.42 726.98 13.77 o 6 5 0 423.72 389.99 14.22 o 7 5 0 501.27 458.82 18.19 o 8 5 0 1118.25 1169.58 29.64 o 9 5 0 94.92 101.00 10.69 o 10 5 0 0.12 -2.32 6.05 o 11 5 0 712.49 671.16 34.16 o 12 5 0 89.46 113.87 29.10 o 13 5 0 631.86 634.09 58.66 o 14 5 0 298.65 313.84 45.16 o 15 5 0 605.17 547.31 57.84 o 16 5 0 1113.98 1150.42 84.94 o 17 5 0 14.76 -0.86 19.22 o 18 5 0 218.75 206.06 42.07 o 19 5 0 107.89 85.67 31.88 o 20 5 0 57.57 84.05 34.98 o 21 5 0 39.17 38.78 29.54 o 22 5 0 93.98 60.18 35.46 o 23 5 0 177.14 274.02 54.15 o 0 6 0 332.62 323.79 26.28 o 1 6 0 204.15 219.34 10.43 o 2 6 0 25.26 28.14 5.86 o 3 6 0 26.01 12.85 4.37 o 4 6 0 64.21 82.90 7.36 o 5 6 0 133.66 129.52 8.30 o 6 6 0 133.20 106.38 14.39 o 7 6 0 1.88 2.92 9.82 o 8 6 0 104.49 92.47 15.46 o 9 6 0 606.41 689.50 32.04 o 10 6 0 23.63 12.79 8.96 o 11 6 0 88.34 59.08 12.41 o 12 6 0 12.56 -21.07 24.35 o 13 6 0 36.36 40.98 24.26 o 14 6 0 91.99 135.81 34.78 o 15 6 0 129.11 139.36 35.19 o 16 6 0 32.53 15.38 20.18 o 17 6 0 119.90 95.54 31.18 o 18 6 0 14.94 51.17 31.72 o 19 6 0 24.60 5.75 27.18 o 20 6 0 341.69 377.44 58.97 o 21 6 0 98.31 176.42 44.20 o 1 7 0 4.24 5.60 4.96 o 2 7 0 49.60 55.17 6.44 o 3 7 0 52.92 38.88 6.25 o 4 7 0 55.65 42.46 14.07 o 5 7 0 138.73 154.97 15.92 o 6 7 0 136.94 168.15 19.45 o 7 7 0 23.45 13.61 16.62 o 8 7 0 1.89 -2.27 15.44 o 9 7 0 106.27 82.31 16.54 o 10 7 0 22.37 50.39 16.48 o 11 7 0 228.34 189.45 24.54 o 12 7 0 46.82 32.02 17.57 o 13 7 0 10.62 -0.61 15.66 o 14 7 0 22.63 22.28 19.12 o 15 7 0 4.20 4.34 22.84 o 16 7 0 5.05 23.42 22.93 o 17 7 0 2.69 45.27 27.36 o 18 7 0 54.61 114.17 42.63 o 0 8 0 53.98 112.19 33.04 o 1 8 0 284.14 238.23 20.17 o 2 8 0 0.63 2.56 11.66 o 3 8 0 90.85 78.03 15.96 o 4 8 0 19.00 30.15 13.17 o 5 8 0 29.38 4.14 25.84 o 6 8 0 20.54 19.27 15.95 o 7 8 0 183.84 205.89 26.60 o 8 8 0 117.09 142.95 31.08 o 9 8 0 38.52 56.16 15.06 o 10 8 0 12.75 4.56 13.69 o 11 8 0 15.17 25.36 13.16 o 12 8 0 1.31 26.36 18.03 o 13 8 0 98.65 121.40 29.81 o 14 8 0 0.40 -2.90 20.59 o 1 9 0 149.77 166.77 47.64 o 2 9 0 0.53 15.16 17.05 o 3 9 0 44.20 24.28 22.56 o 4 9 0 110.46 127.45 35.29 o 5 9 0 0.03 18.17 20.90 o 6 9 0 1.71 14.29 21.55 o 7 9 0 1.59 -0.70 34.86 o 8 9 0 8.35 25.99 18.47 o 9 9 0 0.14 -33.86 26.31 o -27 0 1 317.47 390.83 53.57 o -25 0 1 5.91 26.62 24.86 o -23 0 1 1.66 -21.41 22.70 o -21 0 1 1439.24 1382.87 83.28 o -19 0 1 5339.23 5200.01 149.60 o -17 0 1 1084.61 950.43 61.71 o -15 0 1 2223.38 2109.80 83.61 o -13 0 1 64.65 53.44 17.55 o -11 0 1 405.86 424.67 33.34 o -9 0 1 823.38 952.96 30.82 o -7 0 1 10717.27 10040.56 230.87 o -5 0 1 257.86 205.16 11.62 o 5 0 1 34.20 63.34 8.29 o 7 0 1 623.59 630.00 23.19 o 9 0 1 474.82 461.89 22.73 o 11 0 1 2872.23 3015.39 84.42 o 13 0 1 3.04 0.65 11.73 o 15 0 1 238.14 258.39 30.73 o 17 0 1 1889.67 1845.81 84.14 o 19 0 1 11.24 23.61 21.36 o 21 0 1 1983.24 2201.68 103.90 o 23 0 1 1.47 1.52 17.92 o 25 0 1 228.94 180.57 36.31 o 27 0 1 44.89 77.48 27.27 o -27 1 1 120.92 154.04 26.22 o -26 1 1 183.70 228.50 30.06 o -25 1 1 7.05 7.92 16.83 o -24 1 1 0.04 -12.68 22.36 o -23 1 1 130.80 149.45 23.27 o -22 1 1 242.01 253.91 27.26 o -21 1 1 240.84 254.15 30.75 o -20 1 1 515.80 528.22 36.44 o -19 1 1 131.83 131.32 25.07 o -18 1 1 1544.40 1535.46 56.15 o -17 1 1 268.78 254.97 32.21 o -16 1 1 2885.41 2833.10 70.44 o -15 1 1 1532.62 1502.73 49.96 o -14 1 1 536.82 571.62 30.17 o -13 1 1 1556.90 1476.99 45.77 o -12 1 1 357.32 424.28 24.24 o -11 1 1 103.22 116.37 10.48 o -10 1 1 27.80 22.13 5.28 o -9 1 1 576.81 577.64 16.70 o -8 1 1 513.13 453.47 12.68 o -7 1 1 473.18 461.09 11.96 o -6 1 1 8876.99 8635.52 48.38 o -5 1 1 1791.93 1843.06 24.93 o -4 1 1 623.60 616.07 10.15 o -3 1 1 19667.75 19838.32 57.46 o -2 1 1 30330.69 30006.06 108.28 o 2 1 1 1618.99 1651.87 24.23 o 3 1 1 236.85 299.61 11.20 o 4 1 1 9708.13 9483.06 42.69 o 5 1 1 1029.87 994.20 16.12 o 6 1 1 3785.57 3659.28 45.43 o 7 1 1 2654.68 2722.61 31.94 o 8 1 1 585.84 564.12 21.00 o 9 1 1 724.19 623.99 20.49 o 10 1 1 1445.93 1455.99 40.14 o 11 1 1 5293.89 5439.75 78.33 o 12 1 1 21.06 19.59 9.61 o 13 1 1 326.48 268.13 20.43 o 14 1 1 163.72 139.35 17.28 o 15 1 1 1337.09 1355.30 69.40 o 16 1 1 352.76 333.12 24.70 o 17 1 1 73.68 58.83 14.32 o 18 1 1 32.91 29.56 15.36 o 19 1 1 21.38 41.58 15.28 o 20 1 1 702.24 722.43 42.36 o 21 1 1 71.91 52.97 19.95 o 22 1 1 23.64 45.56 15.63 o 23 1 1 177.28 137.83 35.45 o 24 1 1 8.17 36.53 16.54 o 25 1 1 157.30 177.76 26.38 o 26 1 1 88.70 133.19 24.44 o -26 2 1 35.88 45.38 29.02 o -25 2 1 13.39 -0.04 21.47 o -24 2 1 26.53 12.12 12.59 o -23 2 1 0.01 30.95 15.47 o -22 2 1 1789.74 1827.81 72.49 o -21 2 1 160.54 135.64 35.58 o -20 2 1 7.42 8.36 12.34 o -19 2 1 11.78 10.22 14.11 o -18 2 1 204.84 147.27 26.38 o -17 2 1 406.37 513.32 32.36 o -16 2 1 9.48 26.61 16.83 o -15 2 1 195.21 203.94 27.16 o -14 2 1 648.72 646.22 32.98 o -13 2 1 3.29 3.46 7.88 o -12 2 1 5130.78 5133.17 63.46 o -11 2 1 2.30 2.05 5.66 o -10 2 1 9120.94 8823.90 63.38 o -9 2 1 1737.35 1702.88 26.24 o -8 2 1 1774.99 1731.44 24.58 o -7 2 1 279.23 257.74 8.65 o -6 2 1 18.84 31.15 3.97 o -5 2 1 835.69 813.49 12.97 o -4 2 1 9029.49 9249.44 39.03 o -3 2 1 5882.52 5593.55 30.42 o -2 2 1 199694.75 199226.94 733.78 o -1 2 1 5952.64 6089.50 35.10 o 0 2 1 95619.59 96238.91 256.90 o 1 2 1 16334.53 16222.43 97.31 o 2 2 1 17004.53 17648.60 78.88 o 3 2 1 11994.84 12420.88 63.55 o 4 2 1 20.36 6.49 4.74 o 5 2 1 2740.68 2770.38 35.69 o 6 2 1 3112.80 3044.42 27.26 o 7 2 1 5969.37 6021.42 46.71 o 8 2 1 2917.78 2830.50 32.65 o 9 2 1 815.23 812.25 19.18 o 10 2 1 11250.36 11477.93 85.96 o 11 2 1 3115.27 3286.40 57.95 o 12 2 1 1178.42 1315.78 39.06 o 13 2 1 970.45 1058.70 67.55 o 14 2 1 3506.12 3287.84 68.06 o 15 2 1 2771.88 2583.81 62.83 o 16 2 1 2.60 -6.79 9.65 o 17 2 1 181.94 173.69 23.49 o 18 2 1 598.54 585.21 34.92 o 19 2 1 1596.63 1641.07 58.64 o 20 2 1 3542.01 3624.09 89.08 o 21 2 1 12.04 28.20 14.30 o 22 2 1 53.34 60.24 16.79 o 23 2 1 6.57 7.37 12.39 o 24 2 1 29.76 48.82 35.79 o 25 2 1 1.59 -34.87 25.19 o 26 2 1 4.92 51.71 28.33 o -25 3 1 1.48 12.29 24.41 o -24 3 1 72.92 89.37 33.56 o -23 3 1 378.67 453.09 59.24 o -22 3 1 10.45 -26.52 22.40 o -21 3 1 43.55 26.24 12.01 o -20 3 1 417.57 346.75 28.27 o -19 3 1 8.53 26.02 14.36 o -18 3 1 126.39 103.77 16.21 o -17 3 1 54.85 73.32 14.67 o -16 3 1 578.94 574.50 31.44 o -15 3 1 2627.27 2637.04 47.53 o -14 3 1 7.91 24.47 6.98 o -13 3 1 3002.40 3045.71 46.23 o -12 3 1 305.84 338.02 15.34 o -11 3 1 506.97 515.15 15.51 o -10 3 1 617.66 613.82 17.82 o -9 3 1 2427.01 2479.10 28.83 o -8 3 1 954.16 950.80 18.37 o -7 3 1 172.52 214.72 10.62 o -6 3 1 2519.93 2649.07 47.37 o -5 3 1 1070.55 1160.96 30.65 o -4 3 1 3164.34 3445.29 34.05 o -3 3 1 21289.96 20743.71 78.11 o -2 3 1 300.17 313.61 9.32 o -1 3 1 4657.14 4415.43 58.20 o 0 3 1 6429.60 6239.47 48.93 o 1 3 1 6235.09 6227.55 41.21 o 2 3 1 112.29 162.71 11.37 o 3 3 1 117.52 62.17 5.67 o 4 3 1 3172.14 2993.45 37.52 o 5 3 1 561.69 548.99 17.55 o 6 3 1 855.02 874.35 22.90 o 7 3 1 175.29 164.41 11.39 o 8 3 1 458.61 370.76 16.85 o 9 3 1 314.23 312.91 10.78 o 10 3 1 8.69 15.34 4.43 o 11 3 1 182.56 189.19 11.52 o 12 3 1 1120.60 1144.32 28.76 o 13 3 1 1436.60 1442.18 39.79 o 14 3 1 140.77 135.53 14.61 o 15 3 1 2070.22 2087.90 55.48 o 16 3 1 406.14 431.43 26.85 o 17 3 1 1253.52 1197.14 55.14 o 18 3 1 137.75 142.82 18.04 o 19 3 1 89.64 61.16 22.25 o 20 3 1 175.08 206.01 35.61 o 21 3 1 81.87 87.40 31.85 o 22 3 1 250.52 189.60 39.99 o 23 3 1 0.01 -2.94 23.14 o 24 3 1 5.07 -0.98 22.92 o 25 3 1 118.39 131.97 37.19 o -24 4 1 19.98 15.50 26.60 o -23 4 1 27.23 43.78 27.70 o -22 4 1 207.11 257.60 47.90 o -21 4 1 7.45 19.17 25.05 o -20 4 1 83.70 74.06 31.86 o -19 4 1 322.88 291.10 47.77 o -18 4 1 167.38 170.62 36.73 o -17 4 1 660.52 709.55 66.02 o -16 4 1 176.07 172.31 29.66 o -15 4 1 0.04 4.26 16.75 o -14 4 1 3.79 10.51 9.37 o -13 4 1 10.98 -10.35 17.92 o -12 4 1 41.29 28.51 9.42 o -11 4 1 919.52 904.86 43.28 o -10 4 1 34.77 42.63 5.38 o -9 4 1 93.45 82.20 12.51 o -8 4 1 327.20 285.20 27.76 o -7 4 1 794.94 695.62 34.13 o -6 4 1 159.94 142.98 10.59 o -5 4 1 61.63 66.82 4.59 o -4 4 1 248.03 243.62 11.98 o -3 4 1 2422.38 2408.68 31.37 o -2 4 1 0.22 -3.65 6.02 o -1 4 1 2120.97 2196.39 26.96 o 0 4 1 16.09 14.31 5.81 o 1 4 1 2066.22 2098.14 23.93 o 2 4 1 1693.96 1812.25 20.95 o 3 4 1 253.81 263.97 8.80 o 4 4 1 423.21 366.98 13.32 o 5 4 1 159.75 188.38 11.43 o 6 4 1 151.27 170.52 11.63 o 7 4 1 22.39 16.90 6.72 o 8 4 1 127.69 130.53 10.88 o 9 4 1 814.73 789.68 25.82 o 10 4 1 1.31 16.51 17.99 o 11 4 1 1578.20 1761.38 53.83 o 12 4 1 61.32 73.57 16.90 o 13 4 1 70.72 69.91 15.20 o 14 4 1 174.14 165.06 34.26 o 15 4 1 1648.41 1597.12 53.44 o 16 4 1 278.01 301.52 48.89 o 17 4 1 1307.12 1340.80 88.26 o 18 4 1 8.04 1.08 19.52 o 19 4 1 103.84 39.61 23.26 o 20 4 1 21.67 80.93 31.20 o 21 4 1 349.33 399.18 55.57 o 22 4 1 109.00 111.63 35.75 o 23 4 1 1.01 11.49 22.93 o 24 4 1 20.03 -0.43 25.08 o -23 5 1 6.82 34.19 28.51 o -22 5 1 0.18 -42.67 28.45 o -21 5 1 155.14 118.63 35.48 o -20 5 1 60.15 69.82 33.36 o -19 5 1 30.71 49.65 26.21 o -18 5 1 19.76 -26.22 25.14 o -17 5 1 20.92 54.75 28.37 o -16 5 1 183.08 166.83 36.70 o -15 5 1 545.66 539.48 56.76 o -14 5 1 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