#------------------------------------------------------------------------------ #$Date: 2016-04-03 00:18:30 +0300 (Sun, 03 Apr 2016) $ #$Revision: 180999 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/79/2207969.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_2207969_Fobs loop_ _publ_author_name 'Fan, Mei-Lian' 'Tao, Li' 'Sun, Cheng-Gao' 'Huang, Cai-Juan' 'Chao, Zi-Sheng' _publ_section_title ; 1-(3,5-Dichlorophenyl)-3-trifluoromethyl-1H-pyrazol-5-yl 2-chlorobenzoate ; _journal_coeditor_code BH6056 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o505 _journal_page_last o507 _journal_volume 62 _journal_year 2006 _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 90.512 _cell_angle_gamma 90.000 _cell_length_a 8.0596 _cell_length_b 19.5311 _cell_length_c 21.8684 _exptl_crystal_F_000 1744.00 _reflns_d_resolution_high 0.7948 _cod_data_source_file bh6056Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 51101A in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 457.53 _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 2 0 0 147.32 206.20 14.49 o 4 0 0 1996.55 1777.23 39.31 o 6 0 0 1940.38 1812.04 60.54 o 8 0 0 76.62 73.89 29.46 o 10 0 0 19.94 55.67 68.10 o 1 1 0 37.36 37.59 5.76 o 2 1 0 5908.64 6230.15 81.66 o 3 1 0 87.64 86.40 8.35 o 4 1 0 26.84 37.55 8.12 o 5 1 0 0.06 -8.08 8.08 o 6 1 0 83.13 64.22 16.99 o 7 1 0 77.10 30.59 16.95 o 8 1 0 199.40 148.02 25.96 o 9 1 0 1.76 -37.94 37.94 o 10 1 0 23.32 -40.25 40.25 o 0 2 0 102.92 66.78 8.28 o 1 2 0 183.71 156.36 10.94 o 2 2 0 7452.45 7641.47 88.41 o 3 2 0 439.64 447.32 13.90 o 4 2 0 8378.55 8342.46 102.46 o 5 2 0 8.85 -8.41 8.41 o 6 2 0 13.41 -8.85 12.37 o 7 2 0 6.91 -18.18 18.18 o 8 2 0 53.07 37.51 21.67 o 9 2 0 2.57 -4.22 35.87 o 10 2 0 90.58 41.20 44.84 o 1 3 0 1203.57 1169.90 23.58 o 2 3 0 14151.89 14340.17 159.24 o 3 3 0 1561.46 1559.01 27.14 o 4 3 0 3736.87 3573.96 52.07 o 5 3 0 3.75 -8.05 10.11 o 6 3 0 81.70 46.08 18.21 o 7 3 0 8.19 -14.54 16.77 o 8 3 0 213.25 253.44 27.06 o 9 3 0 8.57 -36.66 37.01 o 10 3 0 44.04 10.95 74.40 o 0 4 0 21433.14 21772.29 377.43 o 1 4 0 243.78 243.92 11.55 o 2 4 0 117.14 95.30 13.16 o 3 4 0 73.45 65.71 10.48 o 4 4 0 434.46 406.42 16.94 o 5 4 0 113.94 121.84 13.76 o 6 4 0 172.02 95.64 16.25 o 7 4 0 7.73 -12.33 15.25 o 8 4 0 11.05 -7.20 27.63 o 9 4 0 17.76 -23.95 36.96 o 1 5 0 821.56 831.87 18.07 o 2 5 0 0.13 4.45 5.47 o 3 5 0 5207.62 5271.73 68.22 o 4 5 0 2208.68 2279.84 39.00 o 5 5 0 75.44 77.35 12.87 o 6 5 0 978.20 973.00 28.98 o 7 5 0 5.24 13.69 16.69 o 8 5 0 967.52 896.98 43.13 o 9 5 0 0.73 -29.64 29.64 o 0 6 0 54888.79 48863.18 832.22 o 1 6 0 1422.55 1362.03 28.95 o 2 6 0 8223.18 7841.16 93.08 o 3 6 0 575.68 571.36 21.92 o 4 6 0 5647.80 5393.76 73.33 o 5 6 0 81.17 69.93 13.34 o 6 6 0 3158.61 2997.37 53.17 o 7 6 0 188.82 166.59 29.39 o 8 6 0 91.65 21.75 27.67 o 9 6 0 5.71 8.34 37.23 o 1 7 0 289.23 296.98 11.05 o 2 7 0 2.58 -2.16 6.29 o 3 7 0 3850.78 3737.33 53.13 o 4 7 0 0.07 0.64 10.41 o 5 7 0 8.87 32.23 14.37 o 6 7 0 134.27 144.61 19.91 o 7 7 0 2.30 -3.67 17.01 o 8 7 0 389.32 447.43 38.94 o 9 7 0 4.32 -16.03 32.44 o 0 8 0 109896.43 93893.28 1812.22 o 1 8 0 3859.33 3957.95 52.97 o 2 8 0 185.31 193.99 11.44 o 3 8 0 857.43 854.24 21.49 o 4 8 0 3397.70 3220.69 51.14 o 5 8 0 55.71 74.47 14.32 o 6 8 0 243.33 286.74 21.94 o 7 8 0 1.71 -17.45 17.45 o 8 8 0 258.98 213.49 53.09 o 9 8 0 2.56 -8.64 77.05 o 1 9 0 1243.40 1317.62 25.01 o 2 9 0 1715.92 1924.51 33.14 o 3 9 0 1570.36 1610.43 31.04 o 4 9 0 342.70 362.31 19.18 o 5 9 0 8.76 13.80 14.23 o 6 9 0 507.48 591.66 27.04 o 7 9 0 3.87 22.34 20.99 o 8 9 0 96.82 95.18 30.22 o 9 9 0 14.55 -15.41 42.67 o 0 10 0 36823.75 39399.20 684.46 o 1 10 0 63.01 61.95 11.32 o 2 10 0 183.70 161.27 17.87 o 3 10 0 826.85 914.18 27.77 o 4 10 0 156.39 145.48 17.95 o 5 10 0 0.33 -6.05 15.79 o 6 10 0 78.33 40.54 19.76 o 7 10 0 15.24 -10.74 21.01 o 8 10 0 158.66 169.96 32.51 o 9 10 0 9.37 41.75 41.91 o 1 11 0 227.09 182.54 12.74 o 2 11 0 300.55 353.46 18.83 o 3 11 0 141.13 153.69 16.53 o 4 11 0 2386.50 2519.00 52.87 o 5 11 0 3.62 13.19 17.31 o 6 11 0 190.32 206.34 33.96 o 7 11 0 1.03 -1.08 25.46 o 8 11 0 80.64 102.99 33.51 o 9 11 0 0.41 6.97 53.27 o 0 12 0 22543.64 21266.50 545.97 o 1 12 0 175.26 175.30 14.18 o 2 12 0 2043.31 1882.62 35.38 o 3 12 0 147.02 128.26 17.43 o 4 12 0 3582.36 3444.54 65.90 o 5 12 0 0.96 -17.19 17.19 o 6 12 0 683.58 684.44 34.59 o 7 12 0 0.02 28.65 26.95 o 8 12 0 65.59 72.85 33.93 o 1 13 0 94.33 74.67 15.05 o 2 13 0 1.86 -10.40 11.21 o 3 13 0 1.30 2.62 13.81 o 4 13 0 297.12 322.19 26.71 o 5 13 0 18.02 -16.56 17.64 o 6 13 0 346.50 416.88 32.56 o 7 13 0 24.60 65.42 28.22 o 8 13 0 156.80 164.03 35.68 o 0 14 0 9905.95 9680.03 198.80 o 1 14 0 91.33 86.97 16.60 o 2 14 0 915.05 986.02 32.05 o 3 14 0 505.21 562.51 26.51 o 4 14 0 1761.39 1633.19 44.21 o 5 14 0 1.56 -23.09 23.09 o 6 14 0 1164.75 1227.66 43.96 o 7 14 0 303.29 306.79 45.09 o 8 14 0 107.36 163.91 37.22 o 1 15 0 99.97 102.08 17.77 o 2 15 0 659.07 644.85 35.67 o 3 15 0 145.16 104.80 24.02 o 4 15 0 0.12 -4.98 21.71 o 5 15 0 93.54 100.76 23.59 o 6 15 0 114.63 84.94 26.06 o 7 15 0 98.75 65.66 33.48 o 0 16 0 1764.08 1705.99 63.61 o 1 16 0 19.60 18.98 16.50 o 2 16 0 608.12 564.09 39.94 o 3 16 0 4.70 -2.98 20.15 o 4 16 0 327.59 338.10 33.45 o 5 16 0 121.37 106.14 28.81 o 6 16 0 709.23 720.91 62.12 o 7 16 0 17.97 -22.61 43.02 o 1 17 0 80.38 57.95 18.91 o 2 17 0 176.43 198.26 28.32 o 3 17 0 306.33 305.36 33.03 o 4 17 0 1400.84 1449.68 54.44 o 5 17 0 243.09 185.56 32.87 o 6 17 0 0.22 52.59 51.61 o 7 17 0 23.71 65.24 45.98 o 0 18 0 48.64 93.69 30.99 o 1 18 0 13.06 20.61 19.58 o 2 18 0 406.21 548.71 66.02 o 3 18 0 499.44 592.51 42.50 o 4 18 0 537.03 517.70 55.55 o 5 18 0 32.35 88.04 32.22 o 6 18 0 352.11 370.28 52.53 o 1 19 0 1027.32 1000.39 46.12 o 2 19 0 469.75 482.26 51.10 o 3 19 0 85.35 44.75 28.18 o 4 19 0 18.87 12.63 30.06 o 5 19 0 4.94 24.33 31.93 o 6 19 0 488.44 629.69 103.56 o 0 20 0 498.39 535.50 50.04 o 1 20 0 190.08 166.04 31.04 o 2 20 0 781.29 782.27 43.24 o 3 20 0 392.58 370.19 71.20 o 4 20 0 388.16 361.87 40.42 o 5 20 0 3.87 -8.81 41.51 o 1 21 0 60.97 93.15 28.18 o 2 21 0 34.28 35.95 28.03 o 3 21 0 64.49 31.04 30.56 o 4 21 0 7.91 -19.10 30.75 o 5 21 0 28.25 20.22 45.58 o 0 22 0 499.44 434.36 50.00 o 1 22 0 25.52 -19.02 28.06 o 2 22 0 26.44 1.81 24.23 o 3 22 0 39.56 83.36 33.19 o 4 22 0 8.19 -21.95 33.17 o 1 23 0 40.87 34.43 31.76 o 2 23 0 14.48 5.27 30.85 o 3 23 0 1.03 -17.72 32.37 o 0 24 0 5.53 -52.03 52.36 o 1 24 0 6.86 -10.33 33.65 o -9 0 1 0.04 -22.53 51.37 o -7 0 1 38.27 26.74 25.21 o -5 0 1 363.48 328.32 21.05 o -3 0 1 2.19 -4.48 7.14 o -1 0 1 44.28 -8.12 8.12 o 1 0 1 2.87 -9.94 9.94 o 3 0 1 20.16 6.30 10.62 o 5 0 1 261.52 263.29 19.32 o 7 0 1 99.16 85.83 28.17 o 9 0 1 1.34 65.95 54.18 o -10 1 1 25.98 -50.62 50.62 o -9 1 1 3.88 -34.16 38.89 o -8 1 1 151.08 142.30 27.80 o -7 1 1 52.36 26.60 17.24 o -6 1 1 801.89 717.80 23.47 o -5 1 1 97.41 90.28 10.28 o -4 1 1 966.71 907.98 26.41 o -3 1 1 1.91 -4.50 7.85 o -2 1 1 4176.95 4520.82 60.97 o -1 1 1 84.87 101.39 7.54 o 0 1 1 175.23 63.30 5.63 o 1 1 1 77.40 -17.98 17.98 o 2 1 1 26.68 16.50 6.67 o 3 1 1 54.34 40.65 7.29 o 4 1 1 14241.00 14811.15 170.43 o 5 1 1 74.30 52.82 12.06 o 6 1 1 569.84 564.62 22.08 o 7 1 1 0.36 -16.86 16.86 o 8 1 1 19.11 -14.40 20.31 o 9 1 1 7.41 -38.75 38.75 o 10 1 1 1.60 -41.57 41.57 o -10 2 1 24.79 -22.66 54.10 o -9 2 1 1.74 0.32 38.44 o -8 2 1 42.55 63.02 25.12 o -7 2 1 0.35 -8.03 16.28 o -6 2 1 25.78 38.20 13.19 o -5 2 1 2.94 -6.18 8.06 o -4 2 1 5561.08 5606.27 71.26 o -3 2 1 14.98 8.10 6.01 o -2 2 1 751.95 802.87 15.64 o -1 2 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