#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/11/2211167.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_2211167_Fobs loop_ _publ_author_name 'Zhao, Jin-Hao' 'Cheng, Jing-Li' 'Huang, Yan-Kun' 'Zhu, Guo-Nian' _publ_section_title ; 2-(4-Chlorophenyl)-3-methyl-N-(thiazol-2-yl)butanamide ; _journal_coeditor_code RN2012 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o4840 _journal_page_last o4841 _journal_volume 62 _journal_year 2006 _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 90.0000 _cell_angle_beta 91.497(14) _cell_angle_gamma 90.0000 _cell_length_a 14.925(6) _cell_length_b 17.712(10) _cell_length_c 11.214(4) _exptl_crystal_F_000 1232.00 _[local]_cod_data_source_file rn2012Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title 'BL-SZB in C 2/c' _shelx_refln_list_code 4 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +X,+Y,+Z 2 -X,+Y,1/2-Z 3 -X,-Y,-Z 4 +X,-Y,1/2+Z 5 1/2+X,1/2+Y,+Z 6 1/2-X,1/2+Y,1/2-Z 7 1/2-X,1/2-Y,-Z 8 1/2+X,1/2-Y,1/2+Z loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_meas _refln_F_squared_sigma _refln_F_squared_calc _refln_observed_status 4 0 0 407.64 0.15 498.56 o 6 0 0 5688.18 0.58 6425.90 o 8 0 0 1777.47 0.55 1928.22 o 10 0 0 5644.52 1.88 5244.77 o 12 0 0 2156.67 0.28 2016.48 o 14 0 0 29.27 0.96 30.09 o 16 0 0 566.92 0.64 513.31 o 18 0 0 289.34 0.37 255.00 o 3 1 0 17942.60 2.56 19045.36 o 5 1 0 1614.43 0.16 1671.24 o 7 1 0 1360.87 0.15 1357.65 o 9 1 0 229.22 0.15 226.64 o 11 1 0 1855.02 0.24 1967.70 o 13 1 0 1239.74 0.27 1286.84 o 15 1 0 8.53 3.06 8.25 o 17 1 0 696.96 0.42 651.69 o 19 1 0 8.53 5.52 0.47 o 2 2 0 2818.55 0.20 2865.52 o 4 2 0 10336.79 1.19 10704.79 o 6 2 0 558.38 0.11 553.70 o 8 2 0 762.31 0.13 726.79 o 10 2 0 856.15 0.18 837.32 o 12 2 0 543.82 0.26 594.65 o 14 2 0 99.00 0.55 100.33 o 16 2 0 38.56 1.59 52.62 o 18 2 0 59.60 1.19 63.83 o 1 3 0 298.94 0.10 317.09 o 3 3 0 6774.94 0.69 6935.88 o 5 3 0 474.80 0.14 420.25 o 7 3 0 0.72 11.97 0.17 o 9 3 0 156.50 0.24 153.30 o 11 3 0 943.72 0.24 999.16 o 13 3 0 388.09 0.25 428.85 o 15 3 0 228.61 0.41 241.54 o 17 3 0 11.49 3.61 15.17 o 19 3 0 2.10 21.62 0.00 o 0 4 0 93067.70 40.45 92181.94 o 2 4 0 28392.25 5.81 28463.14 o 4 4 0 542.89 0.14 488.84 o 6 4 0 1636.20 0.21 1763.47 o 8 4 0 2805.82 0.35 2771.62 o 10 4 0 2322.28 0.30 2370.84 o 12 4 0 2152.96 0.40 2168.27 o 14 4 0 145.93 0.46 128.33 o 16 4 0 238.08 0.40 191.33 o 18 4 0 35.88 1.64 42.36 o 1 5 0 110636.06 55.35 109983.17 o 3 5 0 866.71 0.16 948.93 o 5 5 0 18594.05 3.17 17926.80 o 7 5 0 1708.17 0.23 1929.97 o 9 5 0 462.25 0.20 423.52 o 11 5 0 2360.99 0.36 2304.54 o 13 5 0 22.47 1.56 15.88 o 15 5 0 401.60 0.40 409.32 o 17 5 0 52.56 1.10 63.67 o 0 6 0 22230.81 4.12 21317.22 o 2 6 0 4.12 5.81 0.08 o 4 6 0 9.49 1.88 2.92 o 6 6 0 2110.48 0.27 1858.18 o 8 6 0 334.16 0.27 285.71 o 10 6 0 41.99 0.83 39.32 o 12 6 0 3845.24 0.64 3896.78 o 14 6 0 5.86 5.24 0.40 o 16 6 0 48.16 1.28 59.92 o 18 6 0 11.90 4.16 16.68 o 1 7 0 94.67 0.52 103.54 o 3 7 0 7118.30 0.92 6499.39 o 5 7 0 1126.94 0.20 881.60 o 7 7 0 221.41 0.42 210.19 o 9 7 0 8.47 2.72 3.72 o 11 7 0 76.21 0.69 71.17 o 13 7 0 11.02 3.31 12.30 o 15 7 0 18.15 2.79 31.63 o 17 7 0 10.43 4.33 1.57 o 0 8 0 1287.37 0.31 1255.66 o 2 8 0 567.39 0.23 584.51 o 4 8 0 326.89 0.22 350.11 o 6 8 0 88.55 0.61 73.54 o 8 8 0 1082.41 0.27 1041.06 o 10 8 0 189.06 0.40 228.44 o 12 8 0 395.21 0.34 398.93 o 14 8 0 335.62 0.35 360.60 o 16 8 0 144.72 0.90 112.63 o 18 8 0 9.99 5.06 4.11 o 1 9 0 21661.95 4.45 21453.82 o 3 9 0 920.52 0.26 900.58 o 5 9 0 4061.51 0.53 3990.38 o 7 9 0 309.76 0.32 337.59 o 9 9 0 1721.42 0.45 1749.31 o 11 9 0 1274.49 0.45 1288.98 o 13 9 0 45.16 1.14 51.19 o 15 9 0 107.12 0.90 100.13 o 17 9 0 108.37 1.02 93.10 o 0 10 0 29118.01 7.08 27268.87 o 2 10 0 5753.22 0.81 5709.45 o 4 10 0 386.52 0.41 406.11 o 6 10 0 1208.95 0.31 1251.44 o 8 10 0 370.56 0.40 353.47 o 10 10 0 7.40 4.71 1.67 o 12 10 0 607.62 0.48 592.71 o 14 10 0 35.05 2.62 39.07 o 16 10 0 20.88 4.37 33.22 o 1 11 0 7.24 5.43 11.41 o 3 11 0 321.84 0.35 375.86 o 5 11 0 64.64 1.25 78.57 o 7 11 0 490.62 0.42 468.41 o 9 11 0 36.84 1.96 34.49 o 11 11 0 969.08 0.42 1048.12 o 13 11 0 65.29 1.08 73.88 o 15 11 0 4.67 10.56 2.34 o 17 11 0 20.43 4.62 34.96 o 0 12 0 609.10 0.52 669.05 o 2 12 0 767.29 0.41 679.37 o 4 12 0 13.40 4.75 4.87 o 6 12 0 18.06 2.99 16.28 o 8 12 0 -3.39 11.22 7.41 o 10 12 0 100.60 1.02 98.15 o 12 12 0 22.09 2.66 31.30 o 14 12 0 8.88 6.86 3.13 o 16 12 0 -0.19 328.33 4.52 o 1 13 0 21.25 4.71 12.73 o 3 13 0 6.86 8.47 4.82 o 5 13 0 0.13 341.14 1.45 o 7 13 0 702.25 0.44 648.14 o 9 13 0 197.12 0.62 213.38 o 11 13 0 58.98 1.99 51.19 o 13 13 0 61.94 2.99 89.87 o 15 13 0 153.76 0.85 141.24 o 0 14 0 9430.35 2.25 9442.75 o 2 14 0 1196.47 0.61 1239.52 o 4 14 0 397.20 0.66 397.74 o 6 14 0 489.74 0.49 476.18 o 8 14 0 185.23 0.72 168.94 o 10 14 0 486.64 0.83 529.65 o 12 14 0 71.40 1.59 77.51 o 14 14 0 9.67 7.34 8.42 o 1 15 0 687.49 0.77 616.16 o 3 15 0 805.42 0.56 733.23 o 5 15 0 55.06 1.49 47.15 o 7 15 0 5.95 10.37 24.59 o 9 15 0 18.66 5.11 16.92 o 11 15 0 5.81 11.36 8.71 o 13 15 0 112.15 1.51 99.34 o 0 16 0 342.99 1.04 378.17 o 2 16 0 799.19 0.52 737.01 o 4 16 0 129.73 0.98 102.33 o 6 16 0 -5.06 11.83 8.77 o 8 16 0 45.83 3.53 57.64 o 10 16 0 29.70 2.86 43.54 o 12 16 0 42.51 2.59 63.67 o 1 17 0 25.20 3.53 52.48 o 3 17 0 2.37 27.77 5.64 o 5 17 0 29.92 3.50 25.68 o 7 17 0 -3.76 21.16 0.14 o 9 17 0 -0.42 164.10 5.13 o 11 17 0 20.34 5.90 16.52 o 13 17 0 -0.01 5707.80 2.28 o 0 18 0 42.77 3.88 83.76 o 2 18 0 40.07 3.35 48.80 o 4 18 0 28.30 4.93 36.98 o 6 18 0 -7.95 10.50 0.09 o 8 18 0 132.25 2.02 128.10 o 10 18 0 91.58 1.72 108.04 o 12 18 0 9.80 12.60 19.20 o 1 19 0 244.30 0.98 249.01 o 3 19 0 259.21 1.42 252.47 o 5 19 0 336.36 0.96 319.93 o 7 19 0 52.85 2.59 51.05 o 9 19 0 0.26 290.70 2.37 o 0 20 0 97.81 3.03 117.32 o 2 20 0 94.28 2.96 63.67 o 4 20 0 17.72 7.34 17.84 o 6 20 0 15.44 8.64 11.48 o 8 20 0 -1.77 75.34 0.62 o 1 21 0 13.84 9.00 6.88 o 3 21 0 68.06 2.59 64.95 o 5 21 0 14.36 14.98 9.55 o 7 21 0 28.30 5.06 18.43 o 0 22 0 24.70 9.06 21.17 o 2 22 0 -1.39 93.32 2.47 o 4 22 0 8.76 16.32 7.36 o -19 1 1 0.64 68.39 0.01 o -17 1 1 22.66 2.13 22.85 o -15 1 1 120.12 0.45 88.55 o -13 1 1 949.26 0.30 919.77 o -11 1 1 347.45 0.25 339.05 o -9 1 1 2217.47 0.27 2279.80 o -7 1 1 144.48 0.29 146.97 o -5 1 1 1807.95 0.16 1781.88 o -3 1 1 16715.90 2.28 16904.05 o 3 1 1 25802.00 4.54 26525.75 o 5 1 1 373.65 0.10 372.78 o 7 1 1 2121.52 0.23 1847.06 o 9 1 1 10.89 0.94 7.04 o 11 1 1 39.19 1.02 78.92 o 13 1 1 45.83 0.67 78.04 o 15 1 1 91.01 0.40 124.53 o 17 1 1 166.15 0.42 187.78 o 19 1 1 96.24 0.79 99.54 o -18 2 1 40.96 1.06 8.77 o -16 2 1 184.96 0.48 102.73 o -14 2 1 2039.43 0.38 1703.07 o -12 2 1 3027.20 0.45 2768.48 o -10 2 1 231.04 0.21 237.54 o -8 2 1 172.13 0.15 188.59 o -6 2 1 70.39 0.21 62.72 o -4 2 1 222.61 0.12 185.87 o -2 2 1 1141.76 0.12 1277.59 o 2 2 1 24900.84 4.49 25869.54 o 4 2 1 3794.56 0.34 4198.92 o 6 2 1 28978.25 6.00 28617.58 o 8 2 1 6895.64 0.88 6400.43 o 10 2 1 442.26 0.28 419.84 o 12 2 1 2812.18 0.42 2813.63 o 14 2 1 2645.04 0.40 2236.36 o 16 2 1 6.86 4.54 0.54 o 18 2 1 320.41 0.52 234.48 o -19 3 1 12.89 4.16 9.07 o -17 3 1 29.70 1.61 25.68 o -15 3 1 58.68 0.74 29.44 o -13 3 1 2323.24 0.40 2113.10 o -11 3 1 240.87 0.24 219.52 o -9 3 1 2.31 6.10 7.91 o -7 3 1 5002.73 0.52 5187.36 o -5 3 1 4056.42 0.40 4047.07 o -3 3 1 22290.49 3.80 22547.38 o -1 3 1 2761.50 0.23 2665.93 o 1 3 1 292.41 0.14 349.74 o 3 3 1 64.48 0.36 93.29 o 5 3 1 7279.50 0.79 7419.04 o 7 3 1 21007.60 3.88 19270.92 o 9 3 1 2466.12 0.34 2384.40 o 11 3 1 301.37 0.36 289.07 o 13 3 1 1064.72 0.30 959.98 o 15 3 1 38.94 0.96 25.38 o 17 3 1 380.25 0.29 320.29 o 19 3 1 223.50 1.00 151.09 o -18 4 1 5.95 7.51 0.00 o -16 4 1 31.58 1.61 20.53 o -14 4 1 97.42 0.49 100.53 o -12 4 1 1104.90 0.24 1132.77 o -10 4 1 3683.28 0.44 3644.20 o -8 4 1 2712.33 0.31 2661.82 o -6 4 1 2678.06 0.28 2620.97 o -4 4 1 19.89 0.79 6.88 o -2 4 1 11132.36 1.42 11000.85 o 0 4 1 455.82 0.23 492.36 o 2 4 1 304.15 0.23 271.77 o 4 4 1 10485.76 1.42 9909.96 o 6 4 1 183.87 0.38 120.13 o 8 4 1 923.55 0.17 911.95 o 10 4 1 264.06 0.22 233.88 o 12 4 1 54.17 0.79 87.62 o 14 4 1 293.09 0.29 341.61 o 16 4 1 6.81 7.40 9.07 o 18 4 1 20.07 1.88 23.13 o -17 5 1 17.98 3.31 20.08 o -15 5 1 3.03 9.24 0.02 o -13 5 1 7.13 3.84 9.99 o -11 5 1 3.03 6.50 0.11 o -9 5 1 1901.83 0.30 1896.07 o -7 5 1 -0.76 30.14 1.07 o -5 5 1 139.71 0.22 135.86 o -3 5 1 3539.06 0.37 3515.78 o -1 5 1 5821.69 0.72 5904.81 o 1 5 1 1.54 15.05 0.40 o 3 5 1 1785.06 0.23 1839.38 o 5 5 1 473.93 0.19 410.53 o 7 5 1 321.84 0.22 312.86 o 9 5 1 45.29 0.56 32.87 o 11 5 1 80.64 0.53 103.34 o 13 5 1 9.73 3.28 1.52 o 15 5 1 30.25 1.23 37.83 o 17 5 1 3.06 9.80 4.03 o -18 6 1 6.20 9.24 8.30 o -16 6 1 62.25 0.90 77.34 o -14 6 1 39.44 1.04 30.86 o -12 6 1 65.61 0.66 66.56 o -10 6 1 535.92 0.23 552.30 o -8 6 1 517.11 0.20 542.99 o -6 6 1 375.20 0.19 332.85 o -4 6 1 2652.25 0.32 2524.20 o -2 6 1 486.20 0.17 512.41 o 0 6 1 108.78 0.42 114.32 o 2 6 1 531.76 0.24 523.72 o 4 6 1 5192.64 0.71 4512.35 o 6 6 1 505.80 0.18 451.78 o 8 6 1 2025.90 0.31 1890.02 o 10 6 1 22.09 1.19 27.95 o 12 6 1 325.44 0.42 389.86 o 14 6 1 266.67 0.52 299.99 o 16 6 1 126.56 0.76 118.83 o 18 6 1 121.22 0.72 87.99 o -17 7 1 11.90 3.35 0.47 o -15 7 1 212.58 0.55 144.09 o -13 7 1 2796.29 0.50 2672.09 o -11 7 1 69.06 0.59 53.78 o -9 7 1 391.64 0.21 393.00 o -7 7 1 907.82 0.18 871.01 o -5 7 1 132.94 0.36 79.63 o -3 7 1 9537.48 1.30 8889.13 o -1 7 1 466.99 0.23 395.37 o 1 7 1 86.12 1.64 66.72 o 3 7 1 6211.02 0.81 6182.90 o 5 7 1 16017.43 2.86 15428.71 o 7 7 1 8482.41 1.30 8350.41 o 9 7 1 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303.80 0.42 309.00 o 9 9 1 349.69 0.41 361.74 o 11 9 1 129.28 0.50 103.14 o 13 9 1 89.87 1.35 144.09 o 15 9 1 13.47 4.08 5.31 o 17 9 1 -1.93 38.56 8.30 o -16 10 1 19.71 3.84 10.49 o -14 10 1 -0.22 144.48 0.03 o -12 10 1 19.80 4.16 13.23 o -10 10 1 269.94 0.45 281.02 o -8 10 1 604.67 0.44 559.79 o -6 10 1 1.19 28.30 0.54 o -4 10 1 41.09 1.69 56.29 o -2 10 1 874.98 0.29 916.16 o 0 10 1 574.08 0.38 595.62 o 2 10 1 1502.34 0.35 1488.83 o 4 10 1 332.70 0.46 345.67 o 6 10 1 -2.16 17.14 1.19 o 8 10 1 124.99 0.71 127.65 o 10 10 1 66.75 1.10 87.81 o 12 10 1 -2.31 14.36 2.22 o 14 10 1 -1.90 20.70 0.62 o 16 10 1 3.50 16.00 13.96 o -15 11 1 63.52 1.06 62.41 o -13 11 1 23.33 2.59 25.58 o -11 11 1 6.86 7.24 5.36 o -9 11 1 37.70 1.64 16.76 o -7 11 1 1.64 22.66 0.36 o -5 11 1 653.82 0.31 638.56 o -3 11 1 1557.09 0.37 1453.76 o -1 11 1 17.14 2.99 6.07 o 1 11 1 455.40 0.36 449.25 o 3 11 1 3.03 10.76 3.16 o 5 11 1 51.41 1.74 87.06 o 7 11 1 786.80 0.36 770.29 o 9 11 1 159.26 0.53 167.13 o 11 11 1 198.25 0.56 177.57 o 13 11 1 256.32 0.79 269.16 o 15 11 1 61.62 1.30 60.69 o -16 12 1 14.59 8.24 21.72 o -14 12 1 273.90 0.79 271.12 o -12 12 1 672.36 0.46 612.22 o -10 12 1 69.39 1.28 58.39 o -8 12 1 63.36 1.08 78.74 o -6 12 1 275.23 0.64 258.82 o -4 12 1 18.75 3.28 10.69 o -2 12 1 86.86 0.83 98.74 o 0 12 1 694.85 0.52 630.55 o 2 12 1 617.52 0.42 604.38 o 4 12 1 1472.26 0.50 1441.66 o 6 12 1 2054.81 0.55 2053.24 o 8 12 1 1777.47 0.49 1774.34 o 10 12 1 251.86 0.77 201.07 o 12 12 1 449.44 0.67 411.74 o 14 12 1 280.56 0.72 228.74 o 16 12 1 3.84 21.90 2.08 o -15 13 1 16.40 4.88 18.43 o -13 13 1 414.53 0.61 394.98 o -11 13 1 -6.92 8.35 2.47 o -9 13 1 153.51 0.72 137.96 o -7 13 1 24.01 3.92 37.96 o -5 13 1 416.16 0.64 402.52 o -3 13 1 6.25 11.22 6.32 o -1 13 1 1650.80 0.44 1733.56 o 1 13 1 307.30 0.64 283.02 o 3 13 1 219.93 0.56 223.66 o 5 13 1 24.80 3.03 17.17 o 7 13 1 107.74 0.83 78.57 o 9 13 1 22.85 3.39 15.56 o 11 13 1 -3.42 16.16 0.07 o 13 13 1 -3.84 14.90 0.01 o 15 13 1 1.37 53.44 10.75 o 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