#------------------------------------------------------------------------------ #$Date: 2012-02-14 12:59:18 +0200 (Tue, 14 Feb 2012) $ #$Revision: 34292 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/30/2233075.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_2233075_Fobs loop_ _publ_author_name 'Dai, Hong' 'Li, Shuang' 'Luo, Kun-Peng' 'Fang, Jian-Xin' 'Shi, Yu-Jun' _publ_section_title ; 5-(3-Chlorophenylsulfanyl)-1-methyl-3-trifluoromethyl-1H-pyrazole-4-carbaldehyde O-[(2-chloro-1,3-thiazol-5-yl)methyl]oxime ; _journal_coeditor_code AA2035 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o155 _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 110.162 _cell_angle_gamma 90.000 _cell_length_a 12.3276 _cell_length_b 12.7870 _cell_length_c 13.1388 _exptl_crystal_F_000 944.00 _reflns_d_resolution_high 0.8402 _[local]_cod_data_source_file aa2035Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' R80623A in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 189.53 _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 8 0 0 6131.27 7384.94 279.11 o 10 0 0 110.93 96.71 43.78 o 12 0 0 0.03 -4.48 13.22 o 1 1 0 1370.69 1306.83 10.13 o 3 1 0 566.04 790.06 11.00 o 4 1 0 823.64 965.01 25.65 o 5 1 0 2459.67 3275.35 26.67 o 6 1 0 2943.28 4081.06 70.00 o 7 1 0 854.47 1126.52 24.28 o 8 1 0 325.27 382.95 41.34 o 9 1 0 24.65 23.66 7.63 o 10 1 0 355.05 423.05 24.95 o 11 1 0 2506.80 3220.51 46.74 o 12 1 0 487.12 526.99 43.90 o 13 1 0 87.47 75.07 16.57 o 0 2 0 0.79 3.71 1.38 o 1 2 0 90.36 114.76 23.53 o 2 2 0 12.31 22.67 4.40 o 3 2 0 666.23 794.19 12.63 o 4 2 0 4624.31 4595.40 28.30 o 5 2 0 634.76 718.80 12.98 o 8 2 0 482.41 424.02 140.11 o 9 2 0 287.03 262.69 25.07 o 10 2 0 306.41 355.74 134.64 o 11 2 0 6.84 7.84 11.43 o 12 2 0 32.54 38.98 11.44 o 13 2 0 115.72 117.13 24.43 o 1 3 0 9585.87 9608.70 22.76 o 2 3 0 197.62 162.57 19.85 o 3 3 0 4.11 3.26 2.72 o 4 3 0 975.93 1201.57 46.37 o 5 3 0 10.29 20.65 5.17 o 6 3 0 921.78 1092.54 93.50 o 7 3 0 218.69 256.68 12.07 o 8 3 0 2177.40 2536.38 55.85 o 9 3 0 0.05 0.24 5.58 o 10 3 0 506.08 566.98 101.60 o 11 3 0 155.49 161.93 49.64 o 12 3 0 152.05 177.97 35.25 o 13 3 0 10.22 6.51 6.00 o 1 4 0 12806.23 12586.31 41.40 o 2 4 0 156.17 230.77 38.32 o 4 4 0 1119.82 1096.94 15.08 o 6 4 0 252.97 293.51 21.18 o 7 4 0 307.98 310.29 51.29 o 8 4 0 877.52 978.08 79.72 o 9 4 0 62.88 55.46 9.93 o 10 4 0 801.21 927.60 155.57 o 11 4 0 1219.05 1340.83 174.91 o 12 4 0 18.00 27.26 16.24 o 13 4 0 558.83 578.18 44.58 o 1 5 0 750.00 599.62 11.09 o 2 5 0 17.06 44.31 8.55 o 3 5 0 703.88 964.11 84.75 o 4 5 0 1326.83 1647.73 91.06 o 5 5 0 1675.79 1774.58 27.25 o 6 5 0 110.46 134.80 24.43 o 7 5 0 338.36 361.78 54.19 o 8 5 0 333.17 326.52 37.73 o 9 5 0 214.61 173.09 42.84 o 10 5 0 0.19 -0.74 4.81 o 11 5 0 0.05 6.39 5.03 o 12 5 0 267.04 246.69 36.72 o 13 5 0 43.29 31.10 9.44 o 0 6 0 979.65 948.52 29.37 o 1 6 0 107.79 91.42 6.04 o 2 6 0 181.45 279.10 18.61 o 3 6 0 2415.37 3094.10 24.28 o 4 6 0 590.18 656.73 60.79 o 5 6 0 4303.60 4400.09 195.39 o 6 6 0 1354.93 1231.68 158.97 o 7 6 0 202.73 218.20 17.27 o 8 6 0 243.44 229.91 30.14 o 9 6 0 1687.33 2220.31 188.58 o 10 6 0 31.68 22.65 7.29 o 11 6 0 2348.85 3492.98 569.62 o 12 6 0 44.17 36.58 9.14 o 1 7 0 743.94 774.79 27.04 o 2 7 0 3013.01 3244.04 73.77 o 3 7 0 625.47 651.75 19.25 o 4 7 0 219.03 267.42 33.72 o 5 7 0 1184.66 1556.52 94.30 o 6 7 0 2009.90 2411.63 65.73 o 7 7 0 362.64 333.44 31.80 o 8 7 0 6.40 4.88 3.76 o 9 7 0 210.65 174.16 16.41 o 10 7 0 770.70 820.60 52.69 o 11 7 0 150.36 110.50 24.60 o 12 7 0 40.77 33.97 13.48 o 0 8 0 7842.55 7245.26 142.79 o 1 8 0 303.97 314.21 34.54 o 2 8 0 1180.87 1190.69 16.87 o 3 8 0 6.92 4.55 2.79 o 4 8 0 427.99 420.14 22.58 o 5 8 0 86.42 119.78 9.66 o 6 8 0 124.91 154.36 11.37 o 7 8 0 6.96 5.11 3.19 o 8 8 0 8.52 9.08 2.42 o 9 8 0 3.65 2.28 3.94 o 10 8 0 216.01 303.16 74.94 o 11 8 0 20.29 16.87 6.00 o 1 9 0 542.50 550.75 17.37 o 2 9 0 313.28 322.31 11.21 o 3 9 0 14.55 11.39 3.00 o 4 9 0 24.73 41.96 5.64 o 5 9 0 53.50 62.90 8.91 o 6 9 0 285.26 310.39 29.67 o 7 9 0 494.36 617.46 59.46 o 8 9 0 161.15 187.45 14.17 o 9 9 0 66.66 112.55 37.39 o 10 9 0 0.75 11.20 6.87 o 11 9 0 37.79 32.39 10.21 o 0 10 0 4066.33 4535.03 421.90 o 1 10 0 1099.33 1373.38 44.91 o 2 10 0 396.61 492.98 18.49 o 3 10 0 1050.41 1157.84 34.61 o 4 10 0 1688.95 2046.06 43.62 o 5 10 0 223.80 296.60 15.21 o 6 10 0 1528.15 2103.04 107.01 o 7 10 0 3.46 3.02 2.13 o 8 10 0 123.38 161.76 14.42 o 9 10 0 31.11 33.67 6.78 o 10 10 0 512.57 498.83 77.60 o 1 11 0 2457.11 19.50 12.98 o 2 11 0 16.32 29.74 17.92 o 3 11 0 328.31 387.50 36.56 o 4 11 0 60.22 73.20 9.21 o 5 11 0 222.54 272.50 13.64 o 6 11 0 132.23 166.66 11.85 o 7 11 0 152.29 194.14 12.10 o 8 11 0 1.33 6.72 3.09 o 9 11 0 48.16 190.61 99.84 o 0 12 0 4242.52 5671.19 380.04 o 1 12 0 66.60 163.46 46.64 o 2 12 0 135.03 176.75 20.21 o 3 12 0 53.31 76.78 7.98 o 4 12 0 130.84 80.66 39.66 o 5 12 0 104.03 183.87 17.76 o 6 12 0 39.58 47.64 7.78 o 7 12 0 95.51 131.85 17.28 o 8 12 0 349.45 563.07 28.42 o 1 13 0 70.69 67.03 33.30 o 2 13 0 132.58 189.26 22.25 o 3 13 0 96.06 120.83 23.31 o 4 13 0 29.29 37.13 6.31 o 5 13 0 203.83 263.71 30.00 o 6 13 0 274.34 475.95 45.06 o 7 13 0 3.85 3.71 2.06 o 1 14 0 68.03 106.31 19.06 o 2 14 0 116.27 175.66 9.11 o 3 14 0 61.11 31.43 10.93 o 4 14 0 23.64 18.03 5.48 o 5 14 0 20.71 7.68 8.56 o 1 15 0 2.88 10.50 11.02 o 2 15 0 175.55 11.94 6.46 o -13 0 1 175.74 148.81 33.59 o -11 0 1 3302.51 4783.92 55.48 o -9 0 1 240.45 242.20 20.61 o -7 0 1 259.62 568.89 125.26 o -1 0 1 675.25 666.34 5.76 o 1 0 1 34.32 47.40 4.58 o 5 0 1 185.37 168.67 21.89 o 7 0 1 7847.20 11430.50 131.87 o 9 0 1 684.39 642.99 21.25 o 11 0 1 35.94 39.24 19.27 o 13 0 1 86.04 77.43 30.45 o -14 1 1 131.50 126.22 42.97 o -13 1 1 1.01 -1.34 8.51 o -12 1 1 314.32 353.08 64.83 o -11 1 1 791.99 923.81 114.38 o -10 1 1 229.89 222.43 31.42 o -8 1 1 506.12 608.89 28.85 o -7 1 1 61.17 74.81 16.73 o -6 1 1 2648.14 3552.19 32.20 o -4 1 1 802.24 949.63 60.73 o -2 1 1 297.98 368.29 11.22 o -1 1 1 572.22 510.72 5.71 o 0 1 1 365.03 404.86 3.25 o 1 1 1 121.46 111.55 16.65 o 2 1 1 880.76 1082.21 10.77 o 3 1 1 3051.75 3917.12 23.11 o 4 1 1 0.14 2.51 1.87 o 5 1 1 1491.47 1651.73 17.82 o 6 1 1 1398.37 1862.32 29.46 o 7 1 1 683.42 843.43 82.46 o 8 1 1 172.39 214.95 37.85 o 9 1 1 56.21 58.32 10.27 o 10 1 1 455.29 500.99 49.60 o 11 1 1 1285.97 1313.89 46.93 o 12 1 1 775.57 736.92 35.96 o 13 1 1 50.75 31.36 10.91 o -13 2 1 15.11 25.77 9.18 o -12 2 1 20.36 23.54 7.88 o -11 2 1 835.20 961.41 55.74 o -10 2 1 2807.92 3498.30 39.18 o -9 2 1 816.82 1011.66 69.49 o -8 2 1 8.63 9.55 4.02 o -7 2 1 192.03 219.11 12.63 o -6 2 1 4492.61 5389.76 41.28 o -5 2 1 1571.14 1894.87 20.67 o -3 2 1 8621.91 12309.17 34.12 o -1 2 1 84.16 82.28 5.29 o 0 2 1 3149.95 2656.82 56.13 o 3 2 1 2862.90 2902.03 18.51 o 4 2 1 1362.72 1625.53 17.93 o 5 2 1 1458.37 1766.37 18.69 o 6 2 1 1623.21 1669.95 40.25 o 7 2 1 1475.76 1734.82 84.49 o 8 2 1 682.52 808.38 55.17 o 9 2 1 56.31 70.43 12.79 o 10 2 1 3834.41 4911.59 49.55 o 11 2 1 140.97 128.47 12.81 o 12 2 1 174.88 183.82 53.65 o 13 2 1 18.86 25.01 7.15 o -13 3 1 16.63 19.56 10.11 o -12 3 1 8.15 10.74 12.58 o -11 3 1 674.34 729.49 137.33 o -10 3 1 75.90 142.98 22.05 o -9 3 1 27.52 31.62 6.46 o -8 3 1 188.11 122.89 21.42 o -7 3 1 36.06 51.21 11.49 o -6 3 1 472.12 589.03 27.35 o -5 3 1 2367.18 2757.24 26.26 o -4 3 1 96.38 136.40 19.73 o -3 3 1 2679.06 3310.22 30.62 o -2 3 1 1621.82 1520.33 11.70 o -1 3 1 3319.39 2788.72 52.52 o 0 3 1 22523.72 23405.19 67.01 o 1 3 1 18161.17 33820.78 137.93 o 3 3 1 975.45 1114.36 49.69 o 4 3 1 2071.14 2312.02 18.11 o 5 3 1 1837.82 2256.36 20.61 o 6 3 1 4108.32 5155.66 61.95 o 7 3 1 561.06 594.63 28.46 o 8 3 1 72.45 81.82 16.74 o 9 3 1 21.55 10.20 7.22 o 10 3 1 82.21 130.48 26.39 o 11 3 1 229.96 223.88 38.87 o 12 3 1 317.60 335.06 80.23 o 13 3 1 470.85 498.75 117.32 o -13 4 1 99.33 81.89 26.78 o -12 4 1 0.12 2.14 6.08 o -11 4 1 93.19 73.59 21.45 o -10 4 1 901.12 970.54 132.01 o -9 4 1 16.79 18.25 7.84 o -8 4 1 909.31 1190.96 34.87 o -7 4 1 1636.99 2091.18 69.15 o -6 4 1 98.40 86.12 9.60 o -5 4 1 114.72 77.16 6.81 o -4 4 1 238.91 283.98 12.73 o -1 4 1 2642.67 2179.47 11.61 o 0 4 1 90.08 63.53 4.32 o 1 4 1 3484.74 2959.21 25.85 o 3 4 1 71.49 71.94 8.30 o 4 4 1 3051.09 2995.48 25.91 o 5 4 1 488.90 473.55 19.56 o 6 4 1 4279.47 4122.35 54.20 o 7 4 1 113.78 110.59 14.37 o 8 4 1 164.42 215.55 41.28 o 9 4 1 30.97 39.27 7.18 o 10 4 1 564.99 622.26 127.17 o 11 4 1 12.43 19.71 11.71 o 12 4 1 738.00 857.80 108.73 o -13 5 1 96.62 61.09 21.44 o -12 5 1 47.11 30.07 12.98 o -11 5 1 51.03 42.15 10.51 o -10 5 1 1076.52 1097.87 179.03 o -9 5 1 207.11 189.57 17.58 o -8 5 1 24.32 23.23 5.55 o -7 5 1 2.44 3.29 2.52 o -6 5 1 56.39 67.95 5.47 o -5 5 1 17.50 63.16 17.59 o -4 5 1 32.05 29.13 5.79 o -2 5 1 2.03 3.12 1.38 o -1 5 1 139.92 100.40 6.50 o 1 5 1 0.67 1.06 1.27 o 2 5 1 1691.29 1675.39 18.19 o 3 5 1 1749.73 1820.87 18.51 o 4 5 1 2884.22 3107.37 51.47 o 5 5 1 368.32 423.74 43.39 o 6 5 1 981.39 1023.27 63.81 o 7 5 1 336.58 289.92 80.20 o 8 5 1 16.03 13.50 3.67 o 9 5 1 752.92 689.38 103.60 o 10 5 1 0.99 3.09 5.57 o 11 5 1 77.73 60.38 19.55 o 12 5 1 5.21 3.93 4.78 o -12 6 1 7.49 5.31 5.84 o -11 6 1 259.35 325.45 24.99 o -10 6 1 175.24 152.03 17.04 o -9 6 1 791.30 839.10 93.23 o -8 6 1 214.03 192.85 23.94 o -7 6 1 22.67 26.06 4.69 o -6 6 1 6.43 6.95 2.64 o -5 6 1 147.84 116.22 18.78 o -4 6 1 2591.30 2839.91 36.21 o -3 6 1 1714.49 2080.44 85.30 o -1 6 1 116.25 136.87 8.18 o 0 6 1 1730.78 1901.71 45.03 o 1 6 1 628.54 592.23 23.08 o 2 6 1 278.11 369.01 23.03 o 3 6 1 35.74 60.42 6.45 o 4 6 1 492.52 562.95 50.50 o 5 6 1 0.14 1.93 2.07 o 6 6 1 60.64 54.31 7.66 o 7 6 1 18.06 7.28 3.83 o 8 6 1 1346.32 1546.05 102.79 o 9 6 1 202.11 176.42 28.21 o 10 6 1 1.87 10.49 6.68 o 11 6 1 86.86 69.60 20.20 o 12 6 1 1086.08 1194.84 88.88 o -12 7 1 199.28 193.57 18.12 o -11 7 1 291.27 281.37 45.35 o -10 7 1 247.36 403.15 68.54 o -9 7 1 48.90 70.10 9.86 o -8 7 1 6.15 7.52 3.25 o -7 7 1 337.79 329.56 44.21 o -6 7 1 409.77 432.65 50.26 o -5 7 1 379.59 375.93 29.31 o -4 7 1 381.28 505.18 77.14 o -3 7 1 105.20 157.70 8.24 o -2 7 1 41.44 59.71 8.42 o -1 7 1 577.77 638.23 12.02 o 0 7 1 690.75 675.24 23.85 o 1 7 1 2607.13 2857.51 62.39 o 2 7 1 513.05 621.70 31.35 o 3 7 1 1728.21 1954.93 79.79 o 4 7 1 1504.77 1893.25 145.47 o 5 7 1 42.09 51.59 7.78 o 6 7 1 294.25 321.31 32.22 o 7 7 1 281.69 283.26 24.40 o 8 7 1 165.43 164.01 14.45 o 9 7 1 1037.75 1149.14 122.92 o 10 7 1 303.74 347.00 58.80 o 11 7 1 227.35 193.28 23.53 o -12 8 1 31.30 22.92 5.97 o -11 8 1 5.49 6.83 4.11 o -10 8 1 872.42 888.74 58.67 o -9 8 1 543.65 547.05 78.03 o -8 8 1 104.33 95.64 13.64 o -7 8 1 1861.16 2150.82 92.51 o -6 8 1 844.89 947.58 84.61 o -5 8 1 8.45 4.90 3.68 o -4 8 1 123.10 106.39 7.77 o -3 8 1 861.14 998.91 21.64 o -2 8 1 437.02 449.26 18.22 o -1 8 1 579.07 511.62 17.45 o 0 8 1 5.50 20.90 12.14 o 1 8 1 4641.66 4505.81 161.52 o 2 8 1 1185.38 1312.93 66.27 o 3 8 1 252.10 308.66 16.00 o 4 8 1 1177.78 1532.74 60.21 o 5 8 1 1607.44 2103.37 65.22 o 6 8 1 1748.59 1991.54 77.93 o 7 8 1 40.35 54.76 9.73 o 8 8 1 469.75 501.95 56.43 o 9 8 1 592.04 554.49 77.99 o 10 8 1 618.60 705.86 84.41 o 11 8 1 51.19 29.11 7.39 o -11 9 1 1357.47 1717.91 137.99 o -10 9 1 616.46 749.47 57.70 o -9 9 1 672.15 637.99 98.34 o -8 9 1 42.25 44.25 6.20 o -7 9 1 435.27 503.98 64.60 o -6 9 1 29.64 33.50 8.65 o -5 9 1 2808.24 3438.38 130.89 o -4 9 1 449.31 512.03 13.37 o -3 9 1 657.33 719.72 23.58 o -2 9 1 683.47 712.00 21.27 o -1 9 1 16.82 16.82 4.19 o 0 9 1 28.21 27.49 6.49 o 1 9 1 628.66 647.92 33.21 o 2 9 1 1.65 3.27 1.53 o 3 9 1 316.75 379.51 24.99 o 4 9 1 27.77 36.39 4.46 o 5 9 1 215.24 264.07 16.24 o 6 9 1 6.18 9.14 2.49 o 7 9 1 1049.27 1263.69 99.51 o 8 9 1 1.88 7.18 3.08 o 9 9 1 9.24 7.83 3.65 o 10 9 1 93.21 102.57 21.23 o -10 10 1 2.78 4.67 4.90 o -9 10 1 23.00 19.77 4.03 o -8 10 1 42.63 61.85 11.13 o -7 10 1 0.15 4.73 2.72 o -6 10 1 107.79 109.71 8.43 o -5 10 1 225.88 254.58 8.50 o -4 10 1 179.60 198.76 16.71 o -3 10 1 88.60 109.75 9.23 o -2 10 1 336.30 368.25 21.24 o -1 10 1 603.90 632.64 18.31 o 0 10 1 884.66 1052.31 23.50 o 1 10 1 43.67 48.30 7.09 o 2 10 1 352.28 445.64 30.81 o 3 10 1 285.18 405.07 19.91 o 4 10 1 40.29 39.40 5.90 o 5 10 1 105.33 136.49 7.77 o 6 10 1 46.95 53.93 8.78 o 7 10 1 758.88 1152.33 63.97 o 8 10 1 5.41 3.66 4.29 o 9 10 1 212.51 301.27 25.22 o 10 10 1 0.89 5.51 3.60 o -9 11 1 738.41 846.36 50.73 o -8 11 1 7.81 18.71 5.38 o -7 11 1 2.97 25.71 11.22 o -6 11 1 7.21 10.03 2.40 o -5 11 1 1499.13 1851.82 119.05 o -4 11 1 483.49 492.73 25.60 o -3 11 1 490.95 575.10 34.16 o -2 11 1 98.20 127.07 9.97 o -1 11 1 338.37 452.36 16.00 o 0 11 1 28.30 17.82 4.04 o 1 11 1 0.95 4.31 2.44 o 2 11 1 19.97 23.27 4.02 o 3 11 1 2.81 2.81 1.57 o 4 11 1 0.00 0.58 3.22 o 5 11 1 41.79 41.03 6.27 o 6 11 1 136.35 199.75 13.16 o 7 11 1 27.02 24.10 4.34 o 8 11 1 120.97 136.24 9.73 o 9 11 1 61.05 90.07 7.73 o -8 12 1 196.25 294.35 32.70 o -7 12 1 8.62 12.21 3.31 o -6 12 1 85.42 101.14 11.23 o -5 12 1 15.36 13.30 3.52 o -4 12 1 36.04 35.19 6.19 o -3 12 1 44.83 57.31 7.87 o -2 12 1 8.72 9.00 3.20 o -1 12 1 10.79 12.88 5.01 o 0 12 1 332.53 457.04 74.81 o 1 12 1 14.53 9.87 3.46 o 2 12 1 2.68 6.76 2.76 o 3 12 1 218.07 352.88 25.13 o 4 12 1 281.38 376.35 39.12 o 5 12 1 45.94 37.56 9.63 o 7 12 1 169.87 204.62 13.80 o 8 12 1 213.76 301.22 21.87 o -7 13 1 8.92 3.41 4.52 o -6 13 1 7.73 15.25 8.11 o -5 13 1 0.40 -1.32 2.96 o -4 13 1 0.71 1.67 2.96 o -3 13 1 7.83 13.76 3.76 o -2 13 1 1.14 5.10 2.44 o -1 13 1 15.53 14.44 3.33 o 0 13 1 0.01 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