#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/84/2228425.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2228425_Fobs loop_ _publ_author_name 'Shahani, Tara' 'Fun, Hoong-Kun' 'Ragavan, R. Venkat' 'Vijayakumar, V.' 'Venkatesh, M.' _publ_section_title ; 1-{[5-(4-Chlorophenyl)-1-(4-fluorophenyl)-1H-pyrazol-3-yl]carbonyl]}piperidin-4-one ; _journal_coeditor_code IS2632 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3233 _journal_page_last o3234 _journal_volume 66 _journal_year 2010 _space_group_IT_number 1 _symmetry_space_group_name_Hall 'P 1' _symmetry_space_group_name_H-M 'P 1' _cell_angle_alpha 108.837 _cell_angle_beta 104.782 _cell_angle_gamma 92.792 _cell_length_a 6.0341 _cell_length_b 8.2500 _cell_length_c 10.2448 _exptl_crystal_F_000 206.00 _reflns_d_resolution_high 0.7698 _[local]_cod_data_source_file is2632Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' mv10m in P1 (100K)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 77.43 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz '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 2 -13 23.02 24.03 1.40 o 3 2 -13 8.47 10.28 1.00 o 2 3 -13 9.22 8.81 0.90 o 3 3 -13 12.84 14.31 1.17 o 2 4 -13 19.39 22.54 1.43 o 3 4 -13 2.83 2.33 0.63 o 2 5 -13 21.79 22.51 1.44 o 3 -1 -12 17.62 19.34 1.35 o 0 0 -12 23.56 23.06 1.27 o 1 0 -12 2.38 3.04 0.59 o 2 0 -12 9.93 8.57 0.87 o 3 0 -12 17.88 16.78 0.95 o 4 0 -12 1.97 1.78 0.42 o 0 1 -12 13.25 14.21 0.97 o 2 1 -12 36.11 42.98 2.03 o 3 1 -12 18.70 21.46 1.01 o 4 1 -12 16.52 15.84 1.34 o 0 2 -12 2.13 1.58 0.43 o 2 2 -12 18.07 19.80 1.27 o 3 2 -12 3.33 3.94 1.02 o 4 2 -12 17.83 17.50 1.40 o 5 2 -12 14.71 15.95 1.34 o 0 3 -12 7.72 9.09 0.79 o 2 3 -12 25.85 28.24 1.53 o 3 3 -12 21.94 22.07 1.21 o 4 3 -12 21.46 22.65 1.56 o 5 3 -12 24.01 27.18 1.75 o -1 4 -12 3.57 3.38 0.46 o 0 4 -12 17.52 16.60 1.07 o 2 4 -12 0.03 0.27 0.30 o 3 4 -12 7.06 5.81 0.62 o 4 4 -12 5.80 3.82 0.82 o -1 5 -12 49.44 59.67 2.10 o 0 5 -12 35.20 31.43 1.60 o 1 5 -12 10.15 10.90 1.26 o 2 5 -12 4.99 6.04 0.82 o 3 5 -12 1.71 2.56 0.45 o 4 5 -12 58.11 61.18 2.76 o 0 6 -12 11.71 11.83 0.76 o 1 6 -12 9.25 9.50 1.23 o 2 6 -12 2.50 1.93 0.53 o 3 6 -12 39.47 42.44 1.55 o 0 7 -12 13.24 13.70 0.79 o 1 7 -12 3.16 2.64 0.75 o 2 7 -12 11.31 12.04 1.04 o 0 -2 -11 6.36 6.97 0.70 o 1 -2 -11 7.73 6.27 0.79 o 2 -2 -11 23.18 24.64 1.47 o 3 -2 -11 8.56 9.54 0.99 o 4 -2 -11 6.87 5.31 1.30 o 0 -1 -11 23.00 22.63 1.25 o 2 -1 -11 29.92 27.74 1.54 o 3 -1 -11 21.03 20.81 1.52 o 4 -1 -11 14.91 18.66 1.40 o 5 -1 -11 21.72 21.23 1.52 o 0 0 -11 41.29 42.11 1.78 o 2 0 -11 9.63 8.87 0.81 o 3 0 -11 9.14 9.34 0.70 o 4 0 -11 6.34 8.13 1.04 o 5 0 -11 6.19 5.84 0.89 o -1 1 -11 13.41 14.62 0.79 o 0 1 -11 11.46 12.89 0.91 o 2 1 -11 2.39 2.00 0.45 o 3 1 -11 38.62 36.39 2.05 o 4 1 -11 19.33 18.41 1.36 o 5 1 -11 12.13 13.36 1.16 o -1 2 -11 18.06 17.86 0.91 o 0 2 -11 20.61 20.44 1.16 o 2 2 -11 108.49 106.72 2.56 o 3 2 -11 34.31 35.04 1.26 o 4 2 -11 24.12 24.86 1.55 o 5 2 -11 33.69 33.98 1.86 o -1 3 -11 9.72 9.35 0.65 o 0 3 -11 10.54 12.90 0.91 o 2 3 -11 87.88 82.76 1.92 o 3 3 -11 2.99 2.26 0.44 o 4 3 -11 11.43 11.48 1.06 o 5 3 -11 9.24 6.87 0.95 o -1 4 -11 9.28 11.12 0.73 o 0 4 -11 9.94 9.61 0.80 o 1 4 -11 59.71 63.81 2.72 o 2 4 -11 12.25 12.37 1.20 o 3 4 -11 13.02 11.57 0.75 o 4 4 -11 25.09 22.10 1.51 o 5 4 -11 5.55 5.05 0.83 o -1 5 -11 0.91 1.31 0.33 o 0 5 -11 106.17 114.83 2.99 o 1 5 -11 31.20 28.71 1.73 o 2 5 -11 3.54 3.75 0.60 o 3 5 -11 48.36 49.48 1.58 o 4 5 -11 0.49 1.56 0.55 o 5 5 -11 1.42 0.89 0.47 o -1 6 -11 11.74 13.06 0.83 o 0 6 -11 4.39 4.15 0.49 o 1 6 -11 10.83 11.07 1.39 o 2 6 -11 35.76 41.40 1.44 o 3 6 -11 65.02 66.92 1.96 o 4 6 -11 41.04 45.94 2.33 o -1 7 -11 2.43 2.29 0.35 o 0 7 -11 82.35 77.51 2.14 o 1 7 -11 7.11 5.61 0.94 o 2 7 -11 2.00 1.71 0.51 o 3 7 -11 23.38 23.63 1.11 o 4 7 -11 29.63 32.32 1.97 o 0 8 -11 0.77 0.74 0.29 o 2 8 -11 22.77 24.83 1.50 o 3 -4 -10 17.87 19.64 1.35 o 0 -3 -10 41.08 46.18 1.90 o 1 -3 -10 24.54 26.59 1.47 o 2 -3 -10 5.25 4.07 0.67 o 3 -3 -10 84.00 81.60 2.27 o 4 -3 -10 55.64 61.06 1.88 o 0 -2 -10 23.60 23.75 1.26 o 2 -2 -10 19.81 19.24 1.24 o 3 -2 -10 95.18 101.02 2.53 o 4 -2 -10 5.83 5.51 0.88 o 5 -2 -10 9.35 9.01 1.10 o -1 -1 -10 27.53 28.80 1.16 o 0 -1 -10 37.14 33.13 1.56 o 1 -1 -10 11.00 12.40 0.89 o 2 -1 -10 36.98 36.66 1.29 o 3 -1 -10 10.58 11.74 0.71 o 4 -1 -10 51.82 52.46 2.35 o 5 -1 -10 98.80 105.60 3.74 o 6 -1 -10 9.37 7.84 0.99 o -2 0 -10 104.08 116.66 4.86 o -1 0 -10 11.22 10.83 0.69 o 0 0 -10 11.36 11.54 0.84 o 2 0 -10 1.88 1.60 0.29 o 3 0 -10 42.90 43.99 1.39 o 4 0 -10 114.89 118.13 4.00 o 5 0 -10 9.79 11.38 0.99 o 6 0 -10 6.56 7.40 0.92 o -3 1 -10 20.11 22.53 1.94 o -2 1 -10 76.24 73.84 3.62 o -1 1 -10 71.32 73.96 1.96 o 0 1 -10 2.53 2.29 0.44 o 2 1 -10 117.81 117.94 2.60 o 3 1 -10 142.28 140.52 2.74 o 4 1 -10 1.47 2.66 0.58 o 5 1 -10 4.13 4.31 0.71 o 6 1 -10 22.39 25.52 1.50 o -3 2 -10 27.27 32.01 2.20 o -2 2 -10 14.67 15.96 1.53 o -1 2 -10 7.09 7.97 1.12 o 0 2 -10 1.29 1.68 0.39 o 1 2 -10 50.51 47.05 1.96 o 2 2 -10 102.36 103.84 2.18 o 3 2 -10 19.73 20.09 0.76 o 4 2 -10 0.61 0.37 0.34 o 5 2 -10 34.69 36.27 1.82 o -3 3 -10 22.79 26.17 1.97 o -2 3 -10 17.68 18.60 1.64 o -1 3 -10 22.74 24.69 0.96 o 0 3 -10 4.32 2.82 0.48 o 1 3 -10 146.72 143.28 3.21 o 2 3 -10 129.61 118.13 2.41 o 3 3 -10 3.29 3.25 0.37 o 4 3 -10 46.03 41.97 2.00 o 5 3 -10 41.47 48.12 2.16 o -3 4 -10 15.79 14.02 1.64 o -2 4 -10 2.51 1.43 0.60 o -1 4 -10 45.46 43.99 1.40 o 0 4 -10 108.08 104.19 2.55 o 1 4 -10 1.84 1.74 0.32 o 2 4 -10 21.83 20.23 0.78 o 3 4 -10 48.50 48.78 1.48 o 4 4 -10 27.61 29.08 1.62 o 5 4 -10 2.84 4.20 0.72 o 6 4 -10 12.00 12.37 1.05 o -3 5 -10 0.75 1.38 0.66 o -2 5 -10 8.38 7.30 1.19 o -1 5 -10 12.16 14.02 0.83 o 0 5 -10 14.39 14.32 0.73 o 1 5 -10 124.24 116.74 2.81 o 2 5 -10 49.31 48.74 1.33 o 3 5 -10 4.83 4.24 0.48 o 4 5 -10 161.43 161.91 5.07 o 5 5 -10 46.14 41.64 2.07 o -3 6 -10 10.96 10.37 1.45 o -2 6 -10 44.65 47.08 2.71 o -1 6 -10 6.13 6.81 0.51 o 0 6 -10 50.88 51.52 1.55 o 1 6 -10 84.56 87.84 2.55 o 2 6 -10 31.96 32.07 1.11 o 3 6 -10 26.75 25.63 1.15 o 4 6 -10 73.58 74.24 3.02 o 5 6 -10 4.06 4.24 0.77 o -1 7 -10 8.99 10.04 0.60 o 0 7 -10 6.67 7.06 0.58 o 1 7 -10 30.84 23.50 5.64 o 2 7 -10 9.76 8.80 0.70 o 3 7 -10 50.30 54.09 1.69 o 4 7 -10 27.27 24.09 1.08 o -1 8 -10 90.16 88.73 3.24 o 0 8 -10 4.79 5.54 0.57 o 1 8 -10 32.51 33.07 1.68 o 2 8 -10 79.07 80.85 3.09 o 3 8 -10 13.52 13.29 0.83 o 0 9 -10 10.43 11.00 0.76 o 2 9 -10 58.23 59.90 2.61 o 3 -5 -9 15.13 18.58 1.30 o 0 -4 -9 9.67 10.92 0.84 o 1 -4 -9 9.54 11.29 0.91 o 2 -4 -9 23.84 22.78 1.37 o 3 -4 -9 45.80 48.63 1.63 o 4 -4 -9 22.36 23.02 1.08 o 0 -3 -9 7.22 9.05 0.75 o 2 -3 -9 5.38 5.32 0.72 o 3 -3 -9 78.46 81.67 2.20 o 4 -3 -9 32.87 34.80 1.88 o 5 -3 -9 15.16 16.40 1.26 o -2 -2 -9 43.38 47.96 2.83 o -1 -2 -9 19.44 23.56 1.01 o 0 -2 -9 12.41 12.90 0.89 o 2 -2 -9 91.00 89.48 1.99 o 3 -2 -9 0.13 0.32 0.23 o 4 -2 -9 23.13 22.69 1.44 o 5 -2 -9 39.79 40.93 1.98 o 6 -2 -9 7.91 8.09 0.99 o -3 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16.53 1.56 o -3 3 -9 18.38 20.26 1.64 o -2 3 -9 10.74 10.87 1.32 o -1 3 -9 63.45 58.95 1.69 o 0 3 -9 11.13 9.45 0.61 o 1 3 -9 255.73 247.58 4.32 o 2 3 -9 128.06 115.49 2.29 o 3 3 -9 199.40 200.99 3.53 o 4 3 -9 325.19 310.82 8.23 o 5 3 -9 57.46 59.89 2.35 o -4 4 -9 17.22 18.50 1.64 o -3 4 -9 12.61 9.79 1.30 o -2 4 -9 26.57 24.35 1.75 o -1 4 -9 139.01 135.22 3.11 o 0 4 -9 51.40 48.69 1.22 o 1 4 -9 107.90 96.16 1.73 o 2 4 -9 67.67 68.44 1.57 o 3 4 -9 291.22 291.35 4.94 o 4 4 -9 0.50 0.52 0.32 o 5 4 -9 8.59 8.16 0.92 o -4 5 -9 19.22 18.16 1.11 o -3 5 -9 9.99 11.31 0.89 o -2 5 -9 93.22 91.94 3.94 o -1 5 -9 17.83 16.55 0.64 o 0 5 -9 33.24 33.50 1.13 o 1 5 -9 3.17 4.94 0.37 o 2 5 -9 12.73 12.90 0.63 o 3 5 -9 60.12 59.16 1.42 o 4 5 -9 43.19 41.82 1.29 o 5 5 -9 58.14 60.02 2.48 o -3 6 -9 24.92 23.71 1.20 o -2 6 -9 1.20 1.50 0.41 o -1 6 -9 63.53 63.78 1.48 o 0 6 -9 151.58 147.31 3.27 o 1 6 -9 8.76 7.72 0.50 o 2 6 -9 101.82 101.74 2.91 o 3 6 -9 135.34 135.03 2.96 o 4 6 -9 34.96 34.25 1.22 o 5 6 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41.69 1.98 o -3 -2 -8 28.03 27.19 2.05 o -2 -2 -8 4.93 3.39 0.84 o -1 -2 -8 8.26 7.89 0.94 o 0 -2 -8 17.78 14.98 0.94 o 1 -2 -8 132.95 103.64 3.81 o 2 -2 -8 108.37 106.88 2.18 o 3 -2 -8 32.48 32.81 0.98 o 4 -2 -8 27.73 25.83 1.44 o 5 -2 -8 58.33 56.37 2.27 o -3 -1 -8 10.58 10.46 1.37 o -2 -1 -8 30.82 34.70 2.13 o -1 -1 -8 163.91 164.02 3.56 o 0 -1 -8 131.07 126.67 3.03 o 1 -1 -8 181.79 183.78 3.28 o 2 -1 -8 97.37 95.47 1.97 o 3 -1 -8 256.47 245.03 4.23 o 4 -1 -8 4.06 4.31 0.50 o 5 -1 -8 35.29 30.18 1.52 o -4 0 -8 8.35 8.73 1.23 o -3 0 -8 30.33 31.30 2.06 o -2 0 -8 57.49 54.91 2.78 o -1 0 -8 23.65 22.14 0.83 o 0 0 -8 229.56 233.77 6.56 o 1 0 -8 159.79 155.36 2.85 o 2 0 -8 169.14 168.63 3.06 o 3 0 -8 241.80 237.48 4.02 o 4 0 -8 6.88 7.49 0.59 o 7 0 -8 74.02 81.69 2.79 o -4 1 -8 1.90 1.25 0.59 o -3 1 -8 70.41 70.07 3.19 o -2 1 -8 11.73 12.91 1.21 o -1 1 -8 231.57 214.49 4.46 o 0 1 -8 153.53 158.23 2.56 o 1 1 -8 36.24 33.89 0.84 o 2 1 -8 652.24 617.02 9.60 o 3 1 -8 189.75 188.37 4.19 o 4 1 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29.13 0.90 o 3 5 -8 263.56 260.96 4.84 o 4 5 -8 128.59 125.15 3.99 o 5 5 -8 25.38 26.37 1.02 o -4 6 -8 77.80 83.17 2.50 o -3 6 -8 42.16 39.48 1.52 o -2 6 -8 135.24 130.12 2.50 o -1 6 -8 90.77 89.12 1.58 o 0 6 -8 62.10 65.18 2.05 o 1 6 -8 13.70 12.36 0.50 o 2 6 -8 46.44 50.26 1.30 o 3 6 -8 123.97 115.09 2.61 o 4 6 -8 7.50 7.10 0.61 o 5 6 -8 6.52 8.14 0.68 o 6 6 -8 21.78 21.29 1.45 o -4 7 -8 22.70 21.90 1.21 o -3 7 -8 22.24 20.96 1.12 o -2 7 -8 56.18 56.86 1.44 o -1 7 -8 77.45 76.96 1.93 o 0 7 -8 61.42 60.87 1.70 o 1 7 -8 46.49 49.87 1.25 o 2 7 -8 8.45 9.64 0.67 o 3 7 -8 63.81 62.55 1.79 o 4 7 -8 42.88 46.46 1.52 o 5 7 -8 12.61 14.11 0.71 o -3 8 -8 34.00 33.98 2.57 o -2 8 -8 51.40 53.81 2.96 o -1 8 -8 112.06 115.29 2.73 o 0 8 -8 70.20 67.60 1.88 o 1 8 -8 119.84 130.64 4.28 o 2 8 -8 99.85 108.00 2.07 o 3 8 -8 8.17 7.66 0.56 o 4 8 -8 36.67 34.87 1.09 o -1 9 -8 9.33 8.31 0.60 o 0 9 -8 34.75 32.58 1.21 o 2 9 -8 1.72 2.02 0.57 o 3 9 -8 34.21 37.85 1.35 o 0 10 -8 0.38 -0.13 0.22 o 0 -6 -7 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103.20 102.80 2.05 o -4 1 0 45.15 46.77 0.86 o -3 1 0 77.51 80.27 1.13 o -2 1 0 236.50 234.12 4.14 o -1 1 0 1550.49 1472.43 18.25 o 0 1 0 28.33 27.70 0.74 o 1 1 0 186.85 195.63 2.22 o 2 1 0 60.37 54.09 0.86 o 3 1 0 54.36 58.38 0.86 o 4 1 0 102.15 104.64 1.61 o 5 1 0 218.84 220.26 3.45 o 6 1 0 4.24 4.43 0.30 o 7 1 0 8.66 9.62 0.65 o -7 2 0 24.47 22.22 1.54 o -6 2 0 185.14 187.62 4.21 o -5 2 0 102.99 100.04 2.33 o -4 2 0 26.74 29.05 0.67 o -3 2 0 26.13 24.43 0.56 o -2 2 0 459.55 462.93 6.49 o -1 2 0 3431.13 3212.79 73.01 o 0 2 0 2706.30 2572.71 24.84 o 1 2 0 1172.03 1182.93 12.94 o 2 2 0 321.97 355.89 3.98 o 3 2 0 236.24 238.41 2.71 o 4 2 0 649.91 650.20 8.06 o 5 2 0 50.88 46.04 0.88 o 6 2 0 22.03 21.27 0.79 o 7 2 0 30.28 28.57 1.20 o -7 3 0 7.30 7.84 1.12 o -6 3 0 6.06 6.07 0.92 o -5 3 0 57.06 55.12 1.28 o -4 3 0 21.36 24.04 0.88 o -3 3 0 107.71 115.69 2.17 o -2 3 0 624.22 646.10 6.29 o -1 3 0 171.97 162.20 1.72 o 0 3 0 158.29 160.26 1.72 o 1 3 0 433.24 460.74 5.07 o 2 3 0 224.84 205.04 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