#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2215129.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_2215129_Fobs loop_ _publ_author_name 'Sun, Yi-Feng' 'Wang, Xin-Li' 'Ma, Shi-Ying' 'Wang, Zi-Ying' _publ_section_title ; 3-Methyl-1-phenyl-4-{phenyl[4-(trifluoromethyl)anilino]methylene}-1H-pyrazol-5(4H)-one ; _journal_coeditor_code HB2502 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3725 _journal_volume 63 _journal_year 2007 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 108.448 _cell_angle_beta 100.227 _cell_angle_gamma 105.178 _cell_length_a 7.6059 _cell_length_b 10.9913 _cell_length_c 13.8057 _exptl_crystal_F_000 436.00 _reflns_d_resolution_high 0.8409 _[local]_cod_data_source_file hb2502Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 060719A in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 171.32 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' 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 1 0 0 669.38 725.00 13.87 o 2 0 0 1882.73 1875.71 26.42 o 3 0 0 1533.41 1437.86 21.98 o 4 0 0 573.14 602.73 8.54 o 5 0 0 236.14 239.30 2.74 o 6 0 0 85.35 80.80 1.69 o 7 0 0 47.44 51.18 1.99 o 8 0 0 10.77 7.48 0.74 o -8 1 0 0.03 0.12 0.22 o -7 1 0 8.18 5.41 0.40 o -6 1 0 47.68 46.04 1.12 o -5 1 0 23.79 24.94 0.71 o -4 1 0 1573.61 1649.08 23.02 o -3 1 0 628.04 675.25 9.44 o -2 1 0 2738.35 2790.30 39.08 o -1 1 0 291.34 228.75 3.25 o 0 1 0 43.41 15.88 0.35 o 1 1 0 11.22 11.39 0.21 o 2 1 0 1068.25 1122.04 11.06 o 3 1 0 1383.07 1393.59 13.53 o 4 1 0 18.32 26.44 0.54 o 5 1 0 8.87 5.94 0.33 o 6 1 0 483.28 473.78 5.09 o 7 1 0 32.19 39.00 1.40 o 8 1 0 3.61 4.50 0.64 o -8 2 0 4.33 4.15 0.75 o -7 2 0 0.05 0.20 0.26 o -6 2 0 36.21 34.36 0.94 o -5 2 0 60.31 81.59 1.57 o -4 2 0 46.64 42.63 0.94 o -3 2 0 1266.22 1288.51 18.40 o -2 2 0 137.76 172.55 2.53 o -1 2 0 472.20 444.31 6.21 o 0 2 0 3541.09 3563.15 34.85 o 1 2 0 666.51 608.76 5.96 o 2 2 0 443.28 498.83 4.97 o 3 2 0 18.93 24.62 0.49 o 4 2 0 79.47 80.28 1.12 o 5 2 0 2.70 1.75 0.23 o 6 2 0 14.96 8.29 0.69 o 7 2 0 5.33 4.88 0.63 o -8 3 0 17.48 18.14 0.81 o -7 3 0 12.85 12.72 0.66 o -6 3 0 269.53 246.21 3.95 o -5 3 0 44.51 41.93 1.01 o -4 3 0 557.99 617.67 8.77 o -3 3 0 15.74 6.08 0.20 o -2 3 0 337.91 319.82 3.25 o -1 3 0 2.92 4.33 0.14 o 0 3 0 11.95 14.35 0.39 o 1 3 0 166.05 199.60 2.16 o 2 3 0 129.88 108.96 1.28 o 3 3 0 112.25 146.36 1.71 o 4 3 0 49.50 47.47 0.80 o 5 3 0 4.53 6.77 0.61 o 6 3 0 4.02 4.20 0.56 o 7 3 0 26.93 29.49 1.25 o -8 4 0 6.55 5.57 0.53 o -7 4 0 108.79 114.47 2.26 o -6 4 0 218.43 213.02 3.53 o -5 4 0 197.01 219.65 3.52 o -4 4 0 29.60 25.61 0.71 o -3 4 0 1075.74 1154.95 11.27 o -2 4 0 598.33 614.17 7.43 o -1 4 0 735.53 814.41 7.91 o 0 4 0 56.67 39.33 0.59 o 1 4 0 89.12 90.43 1.07 o 2 4 0 258.93 336.15 3.47 o 3 4 0 19.89 24.89 0.54 o 4 4 0 2.39 1.53 0.33 o 5 4 0 2.29 1.53 0.44 o 6 4 0 5.85 5.70 0.63 o -8 5 0 0.30 -0.12 0.28 o -7 5 0 150.12 159.13 2.92 o -6 5 0 1567.85 1654.73 23.05 o -5 5 0 6.84 7.81 0.46 o -4 5 0 0.01 0.46 0.18 o -3 5 0 22.78 19.47 0.44 o -2 5 0 46.70 39.95 0.61 o -1 5 0 26.64 49.66 0.67 o 0 5 0 0.06 0.15 0.09 o 1 5 0 302.14 280.89 3.14 o 2 5 0 93.59 82.91 2.85 o 3 5 0 92.55 89.05 1.81 o 4 5 0 184.25 159.58 2.94 o 5 5 0 0.00 -0.05 0.40 o 6 5 0 3.23 5.90 0.64 o -8 6 0 20.08 23.49 0.96 o -7 6 0 4.57 3.18 0.43 o -6 6 0 200.60 212.87 3.58 o -5 6 0 0.40 -0.07 0.20 o -4 6 0 46.90 40.87 0.96 o -3 6 0 72.52 83.31 1.13 o -2 6 0 333.31 375.14 3.87 o -1 6 0 333.24 348.70 3.58 o 0 6 0 217.72 210.16 2.26 o 1 6 0 193.29 199.61 3.72 o 2 6 0 0.22 2.08 0.28 o 3 6 0 57.95 51.42 1.30 o 4 6 0 9.69 14.89 0.79 o 5 6 0 14.31 9.06 0.72 o -8 7 0 0.75 0.33 0.33 o -7 7 0 8.15 10.08 0.64 o -6 7 0 165.04 180.61 3.15 o -5 7 0 120.58 117.87 1.65 o -4 7 0 29.52 33.35 0.67 o -3 7 0 90.87 98.25 1.31 o -2 7 0 85.27 74.57 1.02 o -1 7 0 10.24 15.83 0.38 o 0 7 0 46.33 43.24 0.68 o 1 7 0 16.59 16.16 0.40 o 2 7 0 0.50 -0.03 0.26 o 3 7 0 0.84 -0.23 0.33 o 4 7 0 0.37 0.08 0.40 o 5 7 0 21.03 18.52 0.94 o -8 8 0 6.08 7.30 0.61 o -7 8 0 0.39 0.79 0.35 o -6 8 0 1.13 0.76 0.30 o -5 8 0 63.04 64.18 1.09 o -4 8 0 50.82 46.22 0.90 o -3 8 0 0.06 0.01 0.14 o -2 8 0 13.52 11.41 0.49 o -1 8 0 0.04 -0.06 0.25 o 0 8 0 210.83 215.52 2.40 o 1 8 0 131.19 116.27 2.21 o 2 8 0 43.81 40.17 1.17 o 3 8 0 6.76 5.80 0.56 o 4 8 0 2.00 2.40 0.49 o -7 9 0 0.06 -0.10 0.28 o -6 9 0 16.64 17.23 0.74 o -5 9 0 49.10 46.83 0.93 o -4 9 0 134.98 128.34 1.73 o -3 9 0 1.38 3.24 0.27 o -2 9 0 16.82 18.81 0.54 o -1 9 0 15.22 20.71 0.53 o 0 9 0 5.49 6.18 0.54 o 1 9 0 0.01 0.33 0.31 o 2 9 0 0.00 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o 0 -10 1 0.18 1.28 0.38 o 1 -10 1 120.54 146.33 2.77 o 2 -10 1 26.42 33.18 0.71 o 3 -10 1 7.60 6.38 0.36 o 4 -10 1 149.23 137.05 2.86 o 5 -10 1 49.15 46.90 0.97 o 6 -10 1 1.11 1.40 0.35 o 7 -10 1 0.74 0.86 0.35 o -3 -9 1 0.00 -0.49 0.33 o -2 -9 1 15.73 14.18 0.72 o -1 -9 1 5.52 9.83 0.59 o 0 -9 1 164.62 143.79 2.64 o 1 -9 1 377.65 369.24 3.92 o 2 -9 1 247.21 254.82 2.86 o 3 -9 1 17.23 16.17 0.48 o 4 -9 1 20.21 18.00 0.52 o 5 -9 1 99.43 91.37 1.43 o 6 -9 1 12.13 10.82 0.61 o 7 -9 1 5.80 5.34 0.54 o -4 -8 1 1.05 3.85 0.51 o -3 -8 1 14.46 14.56 0.74 o -2 -8 1 20.12 25.25 0.92 o -1 -8 1 116.82 113.03 2.16 o 0 -8 1 64.55 67.23 0.94 o 1 -8 1 66.11 59.01 1.10 o 2 -8 1 4.82 4.41 0.26 o 3 -8 1 36.03 36.69 0.69 o 4 -8 1 28.59 27.40 0.63 o 5 -8 1 21.44 20.96 0.60 o 6 -8 1 44.57 46.38 1.27 o 7 -8 1 0.77 0.12 0.28 o 8 -8 1 2.54 2.93 0.48 o -5 -7 1 32.47 30.96 1.17 o -4 -7 1 1.06 -0.38 0.35 o -3 -7 1 0.45 0.28 0.31 o -2 -7 1 65.72 67.21 1.48 o -1 -7 1 84.02 92.19 1.78 o 0 -7 1 154.10 154.39 1.74 o 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94.38 1.93 o -6 3 1 235.86 221.34 3.58 o -5 3 1 2.16 1.30 0.23 o -4 3 1 84.62 65.67 1.24 o -3 3 1 67.65 79.46 1.37 o -2 3 1 921.98 933.92 9.07 o -1 3 1 229.08 197.87 2.03 o 0 3 1 160.87 163.98 1.71 o 1 3 1 861.48 818.72 7.99 o 2 3 1 0.48 0.92 0.14 o 3 3 1 3.81 1.99 0.20 o 4 3 1 59.69 67.34 1.04 o 5 3 1 82.58 81.95 1.27 o 6 3 1 5.04 4.23 0.58 o 7 3 1 0.81 0.56 0.43 o -8 4 1 20.30 19.62 0.84 o -7 4 1 74.36 74.52 1.66 o -6 4 1 73.28 68.39 1.48 o -5 4 1 6.02 4.18 0.36 o -4 4 1 3.85 3.05 0.30 o -3 4 1 593.88 610.59 6.11 o -2 4 1 249.36 271.33 2.82 o -1 4 1 297.93 312.18 3.15 o 0 4 1 186.01 179.86 1.91 o 1 4 1 456.17 480.56 4.81 o 2 4 1 105.65 102.57 1.28 o 3 4 1 16.05 12.51 0.40 o 4 4 1 187.36 195.15 2.33 o 5 4 1 20.17 17.50 0.89 o 6 4 1 4.66 4.58 0.58 o -8 5 1 35.15 36.96 1.17 o -7 5 1 27.20 32.18 1.04 o -6 5 1 11.17 8.32 0.56 o -5 5 1 116.27 123.44 2.18 o -4 5 1 2.91 6.51 0.40 o -3 5 1 0.01 0.08 0.14 o -2 5 1 443.61 436.25 4.42 o -1 5 1 158.24 161.46 2.78 o 0 5 1 102.79 131.78 1.49 o 1 5 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