#------------------------------------------------------------------------------ #$Date: 2016-04-03 04:16:06 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181155 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/34/2223402.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_2223402_Fobs loop_ _publ_author_name 'Ma, Hong-Ju' 'Zhao, Qian-Fei' 'Mei, Xiang-Dong' 'Ning, Jun' _publ_section_title ; 4-Chloro-5-[(5,5-dimethyl-4,5-dihydroisoxazol-3-yl)sulfonylmethyl]-3-methyl-1-(2,2,2-trifluoroethyl)-1H-pyrazole ; _journal_coeditor_code HB5103 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2567 _journal_volume 65 _journal_year 2009 _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 106.715 _cell_angle_gamma 90.000 _cell_length_a 16.0342 _cell_length_b 5.4319 _cell_length_c 19.0695 _exptl_crystal_F_000 768.00 _reflns_d_resolution_high 0.8300 _cod_data_source_file hb5103Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' sx2714 in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 184.05 _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 0 260.43 314.86 8.00 o 4 0 0 30529.54 31386.15 2459.62 o 6 0 0 280.52 357.23 8.72 o 8 0 0 1574.00 1590.98 40.44 o 10 0 0 24.35 25.67 3.03 o 12 0 0 3554.76 3531.34 215.47 o 14 0 0 8.28 14.24 5.18 o 16 0 0 428.84 438.09 48.23 o 18 0 0 25.39 27.91 6.76 o 1 1 0 4183.74 4102.79 87.88 o 2 1 0 2106.96 2142.87 45.97 o 3 1 0 10965.76 11425.35 392.49 o 4 1 0 2976.28 2955.73 87.19 o 5 1 0 3635.06 3830.86 90.51 o 6 1 0 1572.63 1643.15 37.62 o 7 1 0 3855.09 3758.80 93.19 o 8 1 0 145.34 135.21 5.14 o 9 1 0 1058.98 1078.72 34.77 o 10 1 0 318.05 331.05 12.49 o 11 1 0 688.48 685.38 26.79 o 12 1 0 0.54 2.79 2.39 o 13 1 0 13.62 10.48 3.23 o 14 1 0 373.61 353.23 21.74 o 15 1 0 154.58 164.76 35.47 o 16 1 0 6.51 10.08 8.35 o 17 1 0 371.77 391.14 42.43 o 18 1 0 8.00 11.91 4.88 o 0 2 0 11808.09 10890.57 508.67 o 1 2 0 51.14 100.80 5.26 o 2 2 0 199.27 206.67 4.34 o 3 2 0 7.98 6.62 0.55 o 4 2 0 3741.67 3651.80 90.48 o 5 2 0 714.35 839.25 18.42 o 6 2 0 129.37 175.92 6.57 o 7 2 0 1096.08 1108.15 25.58 o 8 2 0 330.04 353.59 10.34 o 9 2 0 222.54 229.49 9.65 o 10 2 0 7.20 6.43 2.11 o 11 2 0 4.80 6.16 2.41 o 12 2 0 2.63 2.76 2.25 o 13 2 0 669.53 634.37 37.12 o 14 2 0 1.61 3.67 2.98 o 15 2 0 216.06 221.74 16.10 o 16 2 0 40.76 31.33 7.52 o 17 2 0 77.28 69.10 7.25 o 1 3 0 54.68 52.97 2.61 o 2 3 0 541.82 586.23 16.87 o 3 3 0 627.52 597.59 40.40 o 4 3 0 3216.44 3036.70 80.63 o 5 3 0 101.90 114.72 4.94 o 6 3 0 354.46 350.62 25.30 o 7 3 0 3248.76 3073.89 127.77 o 8 3 0 971.02 985.21 40.36 o 9 3 0 169.88 200.63 27.84 o 10 3 0 178.09 182.18 12.37 o 11 3 0 246.78 243.96 17.47 o 12 3 0 42.90 54.00 6.06 o 13 3 0 7.03 18.50 4.28 o 14 3 0 85.09 99.97 11.46 o 15 3 0 4.49 2.08 1.69 o 16 3 0 13.21 12.11 8.69 o 0 4 0 49.00 64.25 16.00 o 1 4 0 795.84 753.22 40.52 o 2 4 0 190.01 207.71 14.88 o 3 4 0 605.53 635.67 38.78 o 4 4 0 568.20 555.59 26.97 o 5 4 0 347.02 386.90 22.20 o 6 4 0 1.11 4.92 3.00 o 7 4 0 8.55 10.15 3.10 o 8 4 0 721.85 625.80 35.10 o 9 4 0 1.15 6.64 3.48 o 10 4 0 46.90 59.45 7.28 o 11 4 0 172.78 149.19 12.73 o 12 4 0 115.14 109.62 11.63 o 13 4 0 1489.80 1457.89 112.43 o 14 4 0 89.98 100.10 8.07 o 1 5 0 155.15 193.70 15.38 o 2 5 0 142.34 160.31 16.23 o 3 5 0 0.35 202.29 194.51 o 4 5 0 180.17 181.84 17.24 o 5 5 0 867.35 864.85 177.78 o 6 5 0 969.34 933.74 48.98 o 7 5 0 0.01 2.40 2.76 o 8 5 0 9.40 12.07 3.42 o 9 5 0 0.29 5.12 2.58 o 10 5 0 342.11 351.17 30.31 o 11 5 0 91.53 80.14 17.63 o 0 6 0 562.62 552.42 57.91 o 2 6 0 4.86 1.90 7.69 o 3 6 0 132.93 138.09 14.36 o 4 6 0 247.30 234.97 18.80 o 5 6 0 16.38 19.97 5.92 o 6 6 0 63.59 45.09 10.47 o 7 6 0 42.09 33.49 7.91 o -17 0 1 680.09 673.52 61.67 o -15 0 1 710.66 764.18 79.70 o -13 0 1 5830.97 5547.18 553.86 o -11 0 1 2.22 5.52 2.43 o -9 0 1 3491.10 3214.92 121.19 o -7 0 1 635.90 739.02 20.42 o -5 0 1 7900.13 8124.07 306.27 o -3 0 1 622.79 669.43 13.37 o -1 0 1 6132.95 6455.69 220.05 o 1 0 1 6100.42 5875.19 141.17 o 3 0 1 48.88 59.43 2.10 o 5 0 1 313.05 333.11 14.50 o 7 0 1 58.89 54.53 3.04 o 9 0 1 50.32 37.99 2.98 o 11 0 1 1966.44 2039.63 105.69 o 13 0 1 3177.99 2972.25 269.60 o 15 0 1 330.62 346.06 34.21 o 17 0 1 872.88 832.08 102.66 o -18 1 1 423.73 397.18 22.87 o -17 1 1 206.41 223.70 23.34 o -16 1 1 1255.49 1277.11 83.70 o -15 1 1 102.44 137.80 20.30 o -14 1 1 211.51 240.68 16.51 o -13 1 1 0.30 2.97 2.76 o -12 1 1 32.64 34.50 4.84 o -11 1 1 42.74 46.93 3.79 o -10 1 1 1740.81 1702.06 51.24 o -9 1 1 1.58 7.08 1.26 o -8 1 1 350.97 330.82 8.72 o -7 1 1 238.23 254.78 11.86 o -6 1 1 228.65 210.67 4.97 o -5 1 1 33.61 44.26 2.85 o -4 1 1 903.19 970.99 17.91 o -3 1 1 696.77 775.95 11.42 o -2 1 1 6483.71 6493.70 164.87 o -1 1 1 991.17 938.44 20.65 o 0 1 1 7594.90 7294.94 188.78 o 1 1 1 2617.85 2588.50 55.89 o 2 1 1 880.90 973.87 28.45 o 3 1 1 1224.76 1274.43 29.99 o 4 1 1 15259.68 15643.91 579.03 o 5 1 1 4723.81 4953.21 126.18 o 6 1 1 772.65 657.27 17.16 o 7 1 1 633.40 706.64 16.49 o 8 1 1 6755.46 6591.25 221.89 o 9 1 1 839.50 871.94 23.57 o 10 1 1 5549.24 5149.84 199.69 o 11 1 1 170.18 174.72 10.09 o 12 1 1 488.96 514.22 26.08 o 13 1 1 455.42 412.40 22.79 o 14 1 1 597.55 561.49 31.97 o 15 1 1 46.87 38.26 6.25 o 16 1 1 88.56 103.59 9.29 o 17 1 1 2.07 1.60 4.11 o 18 1 1 9.63 11.77 4.19 o -17 2 1 174.16 181.24 13.95 o -16 2 1 2.47 -0.28 3.81 o -15 2 1 341.85 356.07 24.71 o -14 2 1 63.11 61.85 6.58 o -13 2 1 451.26 461.60 25.31 o -12 2 1 1522.03 1456.05 65.71 o -11 2 1 628.95 574.55 23.28 o -10 2 1 265.27 311.46 16.24 o -9 2 1 3388.47 3257.17 145.03 o -8 2 1 3.00 9.21 2.21 o -7 2 1 1768.26 1802.38 47.49 o -6 2 1 3000.73 3146.07 80.56 o -5 2 1 932.48 875.04 32.44 o -4 2 1 1779.29 1889.78 40.56 o -3 2 1 80.17 90.30 3.97 o -2 2 1 344.87 310.55 8.74 o -1 2 1 188.54 171.55 4.74 o 0 2 1 7.09 9.85 1.68 o 1 2 1 1451.08 1364.53 30.88 o 2 2 1 2891.94 2947.04 67.87 o 3 2 1 2921.30 2948.01 58.09 o 4 2 1 4.05 6.87 1.10 o 5 2 1 1238.47 1287.20 25.79 o 6 2 1 5113.29 5226.25 150.94 o 7 2 1 1136.00 1168.19 28.98 o 8 2 1 94.26 119.58 5.84 o 9 2 1 41.89 41.62 4.05 o 10 2 1 76.73 87.02 7.42 o 11 2 1 193.24 203.67 12.75 o 12 2 1 528.37 485.98 23.72 o 13 2 1 254.15 250.31 14.91 o 14 2 1 186.18 184.64 22.52 o 15 2 1 175.44 162.29 12.81 o 16 2 1 41.67 23.81 5.25 o 17 2 1 603.53 630.63 48.26 o -16 3 1 339.46 359.20 51.33 o -15 3 1 307.34 317.24 15.43 o -14 3 1 9.66 11.47 3.54 o -13 3 1 16.36 15.29 3.99 o -12 3 1 330.42 343.91 23.89 o -11 3 1 41.82 45.58 6.31 o -10 3 1 866.79 781.73 34.52 o -9 3 1 2241.06 1965.40 87.00 o -8 3 1 979.31 985.51 37.27 o -7 3 1 336.10 389.34 121.78 o -6 3 1 892.43 1309.04 299.65 o -5 3 1 907.56 868.89 23.69 o -4 3 1 273.78 289.05 9.04 o -3 3 1 214.78 206.53 7.99 o -2 3 1 161.83 156.93 6.89 o -1 3 1 57.93 96.38 5.43 o 0 3 1 131.88 153.69 5.64 o 1 3 1 203.11 198.87 8.10 o 2 3 1 808.90 869.79 20.81 o 3 3 1 1780.25 1766.53 39.89 o 4 3 1 150.53 145.30 11.89 o 5 3 1 68.70 76.31 5.26 o 6 3 1 1385.34 1202.45 166.64 o 7 3 1 1762.99 1688.71 66.25 o 8 3 1 669.20 647.55 28.94 o 9 3 1 1975.49 1894.87 84.21 o 10 3 1 545.69 539.78 27.43 o 11 3 1 794.45 762.73 37.62 o 12 3 1 117.06 110.33 12.86 o 13 3 1 663.58 640.36 38.40 o 14 3 1 73.18 69.13 8.26 o 15 3 1 79.51 67.58 23.79 o 16 3 1 58.80 42.90 14.04 o -14 4 1 2.15 1.63 1.82 o -13 4 1 263.57 252.35 32.64 o -12 4 1 1134.97 1112.50 107.77 o -11 4 1 154.01 178.75 20.50 o -10 4 1 52.92 52.37 6.12 o -9 4 1 511.57 490.95 30.47 o -8 4 1 34.92 36.39 5.55 o -7 4 1 101.13 116.65 9.45 o -6 4 1 14.32 19.14 4.19 o -5 4 1 12.05 11.29 3.36 o -4 4 1 232.97 219.89 15.85 o -3 4 1 2.19 6.36 2.74 o -2 4 1 463.01 526.61 38.08 o -1 4 1 385.57 760.41 329.99 o 0 4 1 1573.23 1552.60 108.91 o 1 4 1 6.90 60.79 33.54 o 2 4 1 157.68 157.41 12.91 o 3 4 1 231.26 274.69 18.06 o 4 4 1 1238.75 1164.94 57.35 o 5 4 1 1674.05 1709.10 89.53 o 6 4 1 64.99 73.62 9.80 o 7 4 1 242.92 239.95 21.60 o 8 4 1 307.73 305.74 21.63 o 9 4 1 180.13 195.14 19.26 o 10 4 1 580.30 549.82 34.81 o 11 4 1 18.36 17.52 4.57 o 12 4 1 138.11 125.55 11.26 o 13 4 1 7.23 4.90 2.63 o 14 4 1 706.92 612.95 40.93 o -12 5 1 16.71 15.67 5.08 o -11 5 1 4.41 1.23 1.81 o -10 5 1 314.67 313.50 19.31 o -9 5 1 180.74 227.07 44.59 o -8 5 1 131.39 145.77 12.64 o -7 5 1 106.09 111.84 10.83 o -6 5 1 125.76 261.52 104.58 o -5 5 1 464.39 579.51 101.99 o -4 5 1 171.70 169.28 15.72 o -3 5 1 1849.63 1650.30 95.55 o -2 5 1 429.17 375.89 49.24 o -1 5 1 33.89 38.96 7.61 o 0 5 1 204.58 226.34 20.62 o 1 5 1 0.55 -0.49 3.47 o 2 5 1 41.12 49.68 8.68 o 3 5 1 22.11 18.39 4.62 o 4 5 1 73.77 93.74 10.80 o 5 5 1 27.91 27.11 5.52 o 6 5 1 156.62 160.67 13.42 o 7 5 1 307.05 323.44 20.18 o 8 5 1 186.42 179.05 16.07 o 9 5 1 250.53 262.33 15.44 o 10 5 1 3.03 3.85 2.55 o 11 5 1 315.93 322.89 19.47 o -7 6 1 0.95 -0.72 4.91 o -6 6 1 3.44 3.89 2.84 o -5 6 1 22.83 19.78 5.17 o -4 6 1 22.88 15.27 4.38 o -3 6 1 0.46 -1.42 6.90 o -2 6 1 27.12 16.42 7.03 o -1 6 1 67.79 109.42 44.03 o 1 6 1 65.42 125.18 100.46 o 2 6 1 36.28 34.83 8.41 o 3 6 1 26.86 19.00 3.83 o 4 6 1 186.54 202.19 15.35 o 5 6 1 47.79 37.00 4.57 o 6 6 1 92.61 56.66 19.74 o 7 6 1 165.60 187.96 20.30 o -18 0 2 85.86 102.10 15.02 o -16 0 2 70.14 54.08 13.76 o -14 0 2 309.71 319.49 32.11 o -12 0 2 228.85 187.86 15.90 o -10 0 2 2498.81 2280.28 123.71 o -8 0 2 10275.13 10718.15 501.51 o -6 0 2 29246.68 31277.77 26277.29 o -4 0 2 1605.41 1636.22 30.54 o -2 0 2 9258.39 9862.07 340.72 o 0 0 2 290.26 275.61 10.45 o 2 0 2 683.68 691.75 18.23 o 4 0 2 146.28 138.47 7.16 o 6 0 2 4042.19 4160.53 130.44 o 8 0 2 2412.80 2337.81 87.11 o 10 0 2 2.33 7.06 3.15 o 12 0 2 266.48 298.89 26.28 o 14 0 2 158.65 196.42 29.27 o 16 0 2 10.34 12.71 4.14 o -18 1 2 13.93 13.87 3.83 o -17 1 2 55.12 55.10 10.42 o -16 1 2 122.12 134.07 15.88 o -15 1 2 6.05 10.53 6.34 o -14 1 2 490.65 521.92 38.80 o -13 1 2 77.74 79.98 10.36 o -12 1 2 233.33 279.52 18.76 o -11 1 2 257.67 262.10 14.17 o -10 1 2 316.77 317.59 13.09 o -9 1 2 1339.62 1217.77 44.45 o -8 1 2 16.94 20.31 1.54 o -7 1 2 695.07 763.87 15.86 o -6 1 2 3035.78 3146.34 70.27 o -5 1 2 20435.41 21699.37 1045.89 o -4 1 2 876.40 903.31 17.82 o -3 1 2 3784.60 3716.06 69.61 o -2 1 2 15758.26 16382.85 598.66 o -1 1 2 15919.94 15959.25 623.04 o 0 1 2 1290.99 1212.74 26.70 o 1 1 2 8845.15 9464.38 276.63 o 2 1 2 13572.55 13832.16 448.35 o 3 1 2 4285.11 4508.44 96.35 o 4 1 2 1306.36 1295.85 26.23 o 5 1 2 1500.54 1374.91 33.88 o 6 1 2 741.21 760.83 13.22 o 7 1 2 3780.47 3683.49 102.30 o 8 1 2 933.93 928.16 22.44 o 9 1 2 1353.43 1198.64 45.86 o 10 1 2 126.72 124.38 8.00 o 11 1 2 1103.67 1059.93 41.02 o 12 1 2 164.12 185.33 12.55 o 13 1 2 1557.84 1421.68 72.79 o 14 1 2 205.11 200.16 14.41 o 15 1 2 61.21 64.00 11.48 o 16 1 2 213.80 195.28 10.98 o 17 1 2 1.78 3.23 2.27 o -18 2 2 3.70 8.87 3.96 o -17 2 2 1.44 3.40 2.67 o -16 2 2 15.66 16.42 6.05 o -15 2 2 43.24 49.87 7.87 o -14 2 2 39.77 30.55 6.83 o -13 2 2 681.79 689.86 34.21 o -12 2 2 1525.42 1401.80 62.01 o -11 2 2 98.30 123.53 10.22 o -10 2 2 1006.90 914.33 47.26 o -9 2 2 195.29 188.39 9.13 o -8 2 2 223.92 193.33 7.17 o -7 2 2 137.75 191.82 7.21 o -6 2 2 4031.79 4028.99 114.81 o -5 2 2 7.06 14.49 1.99 o -4 2 2 96.10 100.78 3.51 o -3 2 2 72.50 75.19 3.05 o -2 2 2 33.13 42.75 3.53 o -1 2 2 7678.65 7737.52 260.66 o 0 2 2 1430.41 1342.03 24.82 o 1 2 2 583.25 532.94 11.61 o 2 2 2 58.68 73.28 3.87 o 3 2 2 1270.85 1370.12 25.88 o 4 2 2 1202.87 1084.66 18.84 o 5 2 2 2843.60 2923.83 65.64 o 6 2 2 849.80 829.60 21.28 o 7 2 2 2184.88 2149.23 52.51 o 8 2 2 788.06 769.96 27.14 o 9 2 2 2.92 3.58 2.20 o 10 2 2 205.71 202.06 12.67 o 11 2 2 502.33 494.00 24.30 o 12 2 2 0.57 2.23 2.27 o 13 2 2 53.79 63.91 7.29 o 14 2 2 236.13 250.28 15.82 o 15 2 2 326.74 323.79 22.02 o 16 2 2 191.49 173.45 21.56 o 17 2 2 208.77 236.95 21.08 o -16 3 2 25.31 14.14 3.04 o -15 3 2 222.40 257.31 16.82 o -14 3 2 274.71 291.56 22.30 o -13 3 2 96.05 130.11 25.30 o -12 3 2 725.51 710.91 87.70 o -11 3 2 299.12 302.89 46.29 o -10 3 2 508.23 486.49 26.24 o -9 3 2 93.19 98.91 8.47 o -8 3 2 1049.72 1018.20 40.26 o -7 3 2 167.62 153.71 7.73 o -6 3 2 3639.92 3550.50 121.03 o -5 3 2 383.78 369.10 11.35 o -4 3 2 225.86 204.42 7.56 o -3 3 2 944.26 1014.87 64.83 o -2 3 2 1162.18 1059.88 41.64 o -1 3 2 2516.26 2448.19 57.41 o 0 3 2 1738.33 1726.92 45.39 o 1 3 2 4884.94 4855.74 150.05 o 2 3 2 170.23 235.75 7.67 o 3 3 2 653.06 661.03 17.28 o 4 3 2 88.11 107.21 4.69 o 5 3 2 718.67 708.53 22.74 o 6 3 2 322.79 316.68 37.20 o 7 3 2 361.42 379.26 20.72 o 8 3 2 519.55 518.91 32.31 o 9 3 2 17.18 15.69 4.88 o 10 3 2 506.73 478.04 28.69 o 11 3 2 494.97 520.69 32.67 o 12 3 2 0.22 2.88 2.71 o 13 3 2 26.22 23.55 4.40 o 14 3 2 120.10 137.67 9.70 o 15 3 2 29.04 22.84 3.65 o -15 4 2 64.25 41.07 7.95 o -14 4 2 35.22 28.02 5.37 o -13 4 2 212.97 207.20 33.73 o -12 4 2 241.70 282.46 66.15 o -11 4 2 381.66 404.68 30.86 o -10 4 2 23.81 32.88 9.24 o -9 4 2 585.68 519.77 38.09 o -8 4 2 872.51 821.43 45.08 o -7 4 2 259.79 254.60 17.91 o -6 4 2 284.93 308.58 22.94 o -5 4 2 822.08 763.09 42.43 o -4 4 2 253.31 291.80 19.07 o -3 4 2 3.11 4.20 2.43 o -2 4 2 29.03 31.69 9.00 o -1 4 2 1155.39 1171.43 51.05 o 0 4 2 1878.42 185.22 999.50 o 1 4 2 1312.56 1188.27 92.54 o 2 4 2 117.47 139.50 14.33 o 3 4 2 6.03 12.01 4.24 o 4 4 2 1785.22 1941.94 103.76 o 5 4 2 2481.69 2486.85 135.48 o 6 4 2 46.85 40.70 6.77 o 7 4 2 417.82 491.60 33.64 o 8 4 2 434.32 448.15 28.75 o 9 4 2 36.04 41.04 6.78 o 10 4 2 48.54 48.46 7.01 o 11 4 2 112.28 98.17 10.62 o 12 4 2 123.47 128.21 11.18 o 13 4 2 36.18 24.81 4.29 o 14 4 2 0.07 0.04 1.52 o -12 5 2 76.36 126.72 18.35 o -11 5 2 28.52 17.25 5.50 o -10 5 2 0.55 1.48 2.97 o -9 5 2 243.82 230.89 19.06 o -8 5 2 25.74 21.74 5.26 o -7 5 2 12.94 16.53 4.06 o -6 5 2 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