#------------------------------------------------------------------------------ #$Date: 2009-05-05 17:46:52 +0300 (Tue, 05 May 2009) $ #$Revision: 697 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2218986.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_2218986_Fobs loop_ _publ_author_name 'Xu, Shu-Qing' 'Li, Jia-Ming' _publ_section_title ; Benzamide oxime ; _journal_coeditor_code EZ2131 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1469 _journal_volume 64 _journal_year 2008 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 90.380 _cell_angle_gamma 90.000 _cell_length_a 12.5790 _cell_length_b 5.0525 _cell_length_c 10.9082 _exptl_crystal_F_000 288.00 _reflns_d_resolution_high 0.8395 _[local]_cod_data_source_file ez2131Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 123 in P2(1)/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 88.52 _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+1/2, -z+1/2' '-x, -y, -z' 'x, -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 1 0 0 1584.79 1424.13 21.33 o 2 0 0 269.65 237.99 3.45 o 3 0 0 930.66 973.53 12.78 o 4 0 0 438.77 412.87 5.98 o 5 0 0 0.58 -0.23 0.19 o 6 0 0 70.96 81.61 1.66 o 7 0 0 159.09 171.05 2.26 o 8 0 0 380.89 437.45 5.50 o 9 0 0 348.08 354.10 7.63 o 10 0 0 189.13 187.43 5.39 o 11 0 0 93.73 107.92 4.19 o 12 0 0 30.22 33.20 2.60 o 13 0 0 137.62 132.44 5.05 o 14 0 0 0.40 0.25 0.90 o 1 1 0 148.76 155.72 2.31 o 2 1 0 1461.62 1476.83 13.97 o 3 1 0 354.23 332.88 6.05 o 4 1 0 113.77 114.98 1.87 o 5 1 0 137.56 126.16 1.18 o 6 1 0 10.00 10.79 0.34 o 7 1 0 0.14 0.31 0.21 o 8 1 0 208.88 215.69 2.29 o 9 1 0 4.09 3.09 0.40 o 10 1 0 5.79 4.30 0.51 o 11 1 0 74.31 79.92 1.92 o 12 1 0 0.00 0.09 0.44 o 13 1 0 4.27 1.00 0.59 o 14 1 0 9.03 12.16 1.26 o 0 2 0 101.04 96.67 2.26 o 1 2 0 175.60 169.79 1.90 o 2 2 0 227.15 248.07 2.87 o 3 2 0 446.86 499.79 3.93 o 4 2 0 76.84 74.16 1.10 o 5 2 0 2.29 7.48 0.49 o 6 2 0 28.11 23.67 0.79 o 7 2 0 0.20 0.17 0.27 o 8 2 0 0.01 -0.04 0.28 o 9 2 0 0.60 -0.08 0.38 o 10 2 0 25.04 22.83 1.11 o 11 2 0 133.56 140.18 3.43 o 12 2 0 18.30 20.74 1.62 o 13 2 0 3.52 3.38 0.95 o 14 2 0 0.21 0.09 0.70 o 1 3 0 2.97 5.74 0.49 o 2 3 0 3.67 2.29 0.36 o 3 3 0 282.05 289.69 2.91 o 4 3 0 36.36 36.75 1.10 o 5 3 0 10.33 10.82 0.68 o 6 3 0 8.64 7.71 0.58 o 7 3 0 33.12 30.03 1.02 o 8 3 0 2.12 1.05 0.40 o 9 3 0 52.27 50.96 1.38 o 10 3 0 7.63 6.30 0.74 o 11 3 0 2.04 1.15 0.55 o 12 3 0 13.42 11.18 1.11 o 0 4 0 88.18 90.02 2.59 o 1 4 0 5.77 6.38 0.63 o 2 4 0 0.88 1.44 0.43 o 3 4 0 1.34 1.13 0.39 o 4 4 0 24.47 24.12 1.28 o 5 4 0 35.42 32.04 1.24 o 6 4 0 19.64 17.78 1.18 o 7 4 0 29.42 29.68 1.45 o 8 4 0 0.00 -0.08 0.36 o 9 4 0 12.16 12.21 0.83 o 10 4 0 2.12 2.42 0.55 o 11 4 0 10.93 13.29 1.04 o 1 5 0 2.26 1.13 0.51 o 2 5 0 2.42 1.75 0.53 o 3 5 0 11.53 14.99 1.25 o 4 5 0 1.49 0.95 0.62 o 5 5 0 0.11 0.08 0.49 o 6 5 0 1.85 1.33 0.73 o 7 5 0 0.14 -0.11 0.58 o 8 5 0 0.01 0.13 0.59 o 0 6 0 0.23 0.50 0.89 o 1 6 0 0.15 0.65 0.58 o -14 1 1 5.14 4.60 0.93 o -13 1 1 3.00 3.99 0.84 o -12 1 1 2.53 2.90 0.60 o -11 1 1 182.06 184.34 2.97 o -10 1 1 11.57 9.25 0.65 o -9 1 1 98.31 101.18 1.69 o -8 1 1 26.81 33.34 0.82 o -7 1 1 8.80 8.30 0.44 o -6 1 1 426.69 409.33 2.77 o -5 1 1 120.59 131.15 2.56 o -4 1 1 101.68 97.63 2.75 o -3 1 1 89.91 100.45 1.98 o -2 1 1 20.23 11.31 0.58 o -1 1 1 865.50 844.52 15.95 o 0 1 1 3883.39 3544.10 31.88 o 1 1 1 113.37 102.06 1.77 o 2 1 1 6835.94 5811.16 72.99 o 4 1 1 359.53 318.67 6.03 o 5 1 1 40.68 50.94 0.81 o 6 1 1 28.61 30.60 0.64 o 7 1 1 8.85 6.45 0.49 o 8 1 1 64.17 64.15 0.93 o 9 1 1 0.23 0.76 0.32 o 10 1 1 1.29 2.21 0.49 o 11 1 1 182.39 201.62 3.24 o 12 1 1 53.77 55.18 2.46 o 13 1 1 45.81 48.76 1.68 o 14 1 1 1.29 2.23 1.02 o -14 2 1 0.16 -0.69 0.59 o -13 2 1 11.25 12.77 1.20 o -12 2 1 0.22 0.92 0.48 o -11 2 1 23.02 25.35 1.20 o -10 2 1 22.46 21.14 1.07 o -9 2 1 629.28 628.77 5.36 o -8 2 1 7.83 8.05 0.61 o -7 2 1 6.73 6.29 0.52 o -6 2 1 125.03 127.74 2.56 o -5 2 1 56.13 57.01 0.97 o -4 2 1 31.28 37.18 0.77 o -3 2 1 129.94 139.18 1.53 o -2 2 1 10.35 10.72 0.42 o -1 2 1 318.32 319.84 2.98 o 0 2 1 976.00 937.92 6.59 o 1 2 1 898.38 898.48 7.22 o 2 2 1 155.52 165.02 2.85 o 3 2 1 1119.25 1133.37 8.48 o 4 2 1 697.60 716.59 5.33 o 5 2 1 115.83 113.96 1.64 o 6 2 1 2.70 4.79 0.54 o 7 2 1 5.80 3.54 0.50 o 8 2 1 15.03 12.01 0.79 o 9 2 1 1.22 1.43 0.43 o 10 2 1 4.56 4.91 0.65 o 11 2 1 32.92 26.72 2.12 o 12 2 1 25.01 19.05 2.04 o 13 2 1 24.38 25.40 1.90 o 14 2 1 0.00 -0.21 0.80 o -12 3 1 10.41 8.76 1.30 o -11 3 1 10.73 10.77 1.18 o -10 3 1 7.25 7.67 0.77 o -9 3 1 46.30 44.68 1.44 o -8 3 1 0.83 0.86 0.41 o -7 3 1 4.63 3.92 0.50 o -6 3 1 0.10 -0.20 0.27 o -5 3 1 42.04 41.54 0.88 o -4 3 1 126.04 122.31 1.35 o -3 3 1 8.21 12.57 0.65 o -2 3 1 114.66 117.01 1.93 o -1 3 1 541.96 588.00 4.69 o 0 3 1 68.56 62.80 1.26 o 1 3 1 122.27 120.85 1.76 o 2 3 1 173.95 157.95 2.59 o 3 3 1 8.72 6.08 0.50 o 4 3 1 2.63 1.95 0.39 o 5 3 1 7.34 9.31 0.73 o 6 3 1 5.73 5.00 0.57 o 7 3 1 15.82 13.82 0.76 o 8 3 1 24.87 21.65 1.14 o 9 3 1 22.50 22.83 1.03 o 10 3 1 0.11 0.31 0.41 o 11 3 1 27.98 29.97 1.45 o 12 3 1 16.38 15.60 1.22 o -11 4 1 0.29 -0.34 0.55 o -10 4 1 1.48 1.24 0.59 o -9 4 1 2.37 2.14 0.55 o -8 4 1 13.08 10.75 0.75 o -7 4 1 20.70 17.11 2.10 o -6 4 1 0.81 0.60 0.46 o -5 4 1 22.65 22.06 1.07 o -4 4 1 4.85 5.92 0.55 o -3 4 1 2.89 2.01 0.43 o -2 4 1 4.03 2.69 0.46 o -1 4 1 36.90 37.59 1.16 o 0 4 1 37.40 32.90 1.13 o 1 4 1 93.17 94.77 1.79 o 2 4 1 101.37 98.40 1.82 o 3 4 1 46.35 41.09 1.20 o 4 4 1 28.92 28.36 1.68 o 5 4 1 38.84 44.95 1.64 o 6 4 1 0.97 0.40 0.50 o 7 4 1 0.04 -0.32 0.47 o 8 4 1 2.95 2.58 0.72 o 9 4 1 0.30 0.45 0.40 o 10 4 1 0.00 0.37 0.44 o 11 4 1 2.46 1.67 0.54 o -8 5 1 0.45 1.28 0.80 o -7 5 1 0.44 0.07 0.58 o -6 5 1 0.01 -0.17 0.54 o -5 5 1 24.54 28.24 1.57 o -4 5 1 28.28 28.93 1.37 o -3 5 1 3.02 4.13 0.66 o -2 5 1 78.98 84.64 2.30 o -1 5 1 107.80 119.25 2.30 o 0 5 1 69.71 71.40 1.78 o 1 5 1 26.43 26.76 1.41 o 2 5 1 0.03 -0.41 0.41 o 3 5 1 14.90 17.41 1.33 o 4 5 1 29.67 28.74 1.62 o 5 5 1 15.48 16.05 1.42 o 6 5 1 12.21 12.43 1.65 o 7 5 1 34.53 29.74 1.69 o 8 5 1 1.45 4.00 0.83 o 0 6 1 0.26 0.94 0.60 o -14 0 2 6.20 8.25 1.56 o -13 0 2 3.11 0.92 0.89 o -12 0 2 55.57 49.19 2.89 o -11 0 2 3.65 4.58 1.16 o -10 0 2 2.43 7.04 1.27 o -9 0 2 27.01 19.97 1.07 o -8 0 2 0.54 0.30 0.60 o -7 0 2 3.23 4.77 0.34 o -6 0 2 1856.89 2165.77 20.49 o -5 0 2 1099.78 1183.22 11.71 o -1 0 2 175.06 183.30 2.80 o 0 0 2 1681.69 1721.01 21.74 o 1 0 2 2237.48 2476.72 31.44 o 2 0 2 5993.21 5176.14 64.91 o 3 0 2 1787.34 1859.53 23.76 o 4 0 2 547.79 531.75 7.73 o 5 0 2 108.65 93.86 1.43 o 6 0 2 350.53 338.71 3.51 o 7 0 2 37.68 45.45 1.11 o 8 0 2 30.46 33.98 1.25 o 9 0 2 0.93 0.22 0.32 o 10 0 2 0.09 -0.19 0.45 o 11 0 2 9.62 11.49 1.72 o 12 0 2 41.82 40.32 2.87 o 13 0 2 68.99 76.25 3.88 o 14 0 2 26.20 29.71 2.76 o -14 1 2 6.07 4.57 2.00 o -13 1 2 22.61 25.16 2.67 o -12 1 2 1.37 0.96 1.38 o -11 1 2 78.18 81.28 1.92 o -10 1 2 184.17 195.24 2.55 o -9 1 2 11.46 11.82 0.73 o -8 1 2 127.28 128.73 1.62 o -7 1 2 553.84 582.65 4.40 o -6 1 2 80.40 94.33 1.40 o -5 1 2 213.42 231.11 2.74 o -4 1 2 54.31 48.71 1.31 o -3 1 2 30.53 26.37 0.82 o -2 1 2 5.78 4.13 0.40 o -1 1 2 420.33 409.52 4.67 o 0 1 2 334.06 327.26 5.55 o 1 1 2 0.29 -0.35 0.24 o 2 1 2 7836.01 6528.49 82.84 o 3 1 2 2556.45 2366.43 31.21 o 4 1 2 38.56 36.64 1.01 o 5 1 2 641.10 680.35 4.34 o 6 1 2 78.77 92.26 1.14 o 7 1 2 10.06 10.00 0.43 o 8 1 2 0.00 0.05 0.19 o 9 1 2 0.21 0.92 0.30 o 10 1 2 24.78 24.96 1.17 o 11 1 2 14.64 15.15 1.41 o 12 1 2 13.67 19.40 1.16 o 13 1 2 9.04 9.32 1.07 o 14 1 2 10.30 11.71 1.73 o -13 2 2 3.19 3.55 0.87 o -12 2 2 0.27 0.38 0.51 o -11 2 2 20.27 23.56 1.44 o -10 2 2 54.00 57.41 1.58 o -9 2 2 141.78 149.52 2.22 o -8 2 2 27.36 26.73 0.98 o -7 2 2 4.61 2.72 0.56 o -6 2 2 13.52 13.67 0.79 o -5 2 2 1.39 1.97 0.27 o -4 2 2 116.93 122.50 1.44 o -3 2 2 114.07 119.27 1.76 o -2 2 2 172.33 181.48 1.97 o -1 2 2 41.67 55.07 0.87 o 0 2 2 73.99 75.82 1.73 o 1 2 2 0.94 2.11 0.30 o 2 2 2 347.39 317.98 7.23 o 3 2 2 76.12 65.57 1.12 o 4 2 2 183.85 148.71 2.00 o 5 2 2 152.65 176.03 2.93 o 6 2 2 103.31 102.14 1.92 o 7 2 2 2.39 0.70 0.29 o 8 2 2 5.63 4.85 0.43 o 9 2 2 0.00 0.07 0.35 o 10 2 2 52.28 46.89 1.43 o 11 2 2 29.27 28.48 3.12 o 12 2 2 1.29 3.65 1.23 o 13 2 2 2.02 2.87 1.16 o -12 3 2 9.22 8.73 1.31 o -11 3 2 16.24 20.30 1.71 o -10 3 2 21.31 21.52 1.54 o -9 3 2 205.13 206.40 3.52 o -8 3 2 50.83 50.17 1.47 o -7 3 2 112.17 122.99 2.22 o -6 3 2 0.59 0.97 0.38 o -5 3 2 40.74 40.99 0.94 o -4 3 2 135.19 147.12 1.68 o -3 3 2 17.92 20.91 0.78 o -2 3 2 42.45 47.92 1.22 o -1 3 2 184.85 196.06 2.56 o 0 3 2 94.92 103.01 1.63 o 1 3 2 15.44 17.17 1.07 o 2 3 2 14.65 22.01 0.78 o 3 3 2 1.04 0.74 0.32 o 4 3 2 137.73 148.40 3.13 o 5 3 2 10.42 8.79 0.80 o 6 3 2 4.65 2.49 0.39 o 7 3 2 7.30 5.94 0.55 o 8 3 2 1.75 1.67 0.42 o 9 3 2 0.33 -0.07 0.35 o 10 3 2 2.69 2.24 0.69 o 11 3 2 0.43 -0.13 0.43 o 12 3 2 1.71 0.37 0.51 o -10 4 2 3.43 2.46 0.65 o -9 4 2 0.26 0.66 0.51 o -8 4 2 0.04 -0.53 0.43 o -7 4 2 8.30 9.34 0.84 o -6 4 2 0.03 0.99 0.57 o -5 4 2 9.17 9.43 1.01 o -4 4 2 9.84 9.34 0.67 o -3 4 2 13.86 12.48 0.80 o -2 4 2 52.86 47.20 1.29 o -1 4 2 1.85 2.70 0.49 o 0 4 2 2.98 3.97 0.61 o 1 4 2 8.49 12.11 1.25 o 2 4 2 5.77 2.07 0.47 o 3 4 2 16.94 15.81 1.37 o 4 4 2 13.13 16.09 1.65 o 5 4 2 2.65 4.23 0.74 o 6 4 2 22.94 24.33 1.39 o 7 4 2 48.78 38.50 1.64 o 8 4 2 1.99 2.17 0.63 o 9 4 2 21.54 21.23 1.37 o 10 4 2 0.02 0.45 0.45 o -8 5 2 0.35 0.14 0.70 o -7 5 2 0.05 0.24 0.97 o -6 5 2 2.66 1.41 0.71 o -5 5 2 1.85 1.75 1.21 o -4 5 2 0.95 1.05 0.61 o -3 5 2 0.07 -0.10 0.39 o -2 5 2 1.64 1.76 0.55 o -1 5 2 76.33 80.25 1.90 o 0 5 2 0.22 -0.26 0.44 o 1 5 2 13.78 11.94 0.91 o 2 5 2 8.13 10.22 1.10 o 3 5 2 7.30 8.35 1.22 o 4 5 2 10.40 14.67 1.54 o 5 5 2 0.00 -0.32 0.53 o 6 5 2 0.07 0.22 0.58 o 7 5 2 4.03 4.56 0.87 o 8 5 2 0.01 0.53 0.64 o -14 1 3 0.85 0.68 1.25 o -13 1 3 2.72 4.37 1.47 o -12 1 3 1.54 0.20 1.07 o -11 1 3 0.30 0.44 0.61 o -10 1 3 2.00 0.74 0.50 o -9 1 3 24.85 28.16 1.20 o -8 1 3 12.98 14.65 0.82 o -7 1 3 68.89 80.62 1.38 o -6 1 3 0.01 0.39 0.20 o -5 1 3 128.51 128.41 1.35 o -4 1 3 780.92 851.17 6.28 o -3 1 3 341.15 350.14 4.28 o -2 1 3 56.81 72.65 1.59 o -1 1 3 207.93 182.05 2.21 o 0 1 3 67.64 69.49 1.55 o 1 1 3 23.10 24.61 0.94 o 2 1 3 156.98 171.84 4.01 o 3 1 3 79.59 88.82 1.57 o 4 1 3 238.80 236.05 2.17 o 5 1 3 534.47 523.12 3.90 o 6 1 3 682.20 660.79 4.41 o 7 1 3 3.43 5.94 0.39 o 8 1 3 26.25 28.78 0.85 o 9 1 3 0.01 0.31 0.26 o 10 1 3 31.08 27.71 1.05 o 11 1 3 7.11 6.90 1.51 o 12 1 3 0.12 -0.13 0.50 o 13 1 3 20.44 23.93 1.80 o 14 1 3 29.73 27.27 1.48 o -13 2 3 1.64 0.52 0.66 o -12 2 3 11.59 9.73 0.93 o -11 2 3 104.34 103.94 2.24 o -10 2 3 32.32 31.89 1.26 o -9 2 3 203.34 216.75 3.09 o -8 2 3 161.76 161.33 2.98 o -7 2 3 116.47 115.01 1.61 o -6 2 3 44.86 43.63 0.94 o -5 2 3 3.82 1.99 0.28 o -4 2 3 0.19 -0.02 0.19 o -3 2 3 281.63 295.60 2.82 o -2 2 3 702.84 721.38 5.72 o -1 2 3 207.14 205.14 2.37 o 0 2 3 98.43 84.58 1.37 o 1 2 3 472.07 426.50 3.79 o 2 2 3 13.84 13.66 0.59 o 3 2 3 187.91 158.73 1.69 o 4 2 3 683.51 642.55 4.88 o 5 2 3 101.29 92.22 1.34 o 6 2 3 15.07 16.12 0.68 o 7 2 3 14.64 11.28 0.49 o 8 2 3 0.02 0.12 0.22 o 9 2 3 0.98 0.17 0.30 o 10 2 3 1.49 1.54 0.43 o 11 2 3 4.37 4.28 0.57 o 12 2 3 0.77 -0.04 0.49 o 13 2 3 8.62 8.83 1.73 o -12 3 3 0.94 0.30 0.58 o -11 3 3 0.11 -0.24 0.50 o -10 3 3 63.90 69.36 2.21 o -9 3 3 2.04 1.29 0.51 o -8 3 3 10.30 12.56 1.18 o -7 3 3 295.19 315.97 4.33 o -6 3 3 81.18 78.09 1.53 o -5 3 3 11.74 8.90 0.54 o -4 3 3 1.95 1.70 0.33 o -3 3 3 11.64 10.72 0.61 o -2 3 3 106.73 117.24 1.83 o -1 3 3 18.60 22.43 1.01 o 0 3 3 11.28 10.94 0.77 o 1 3 3 0.41 -0.30 0.34 o 2 3 3 103.99 115.54 2.43 o 3 3 3 336.24 332.67 4.23 o 4 3 3 0.85 0.60 0.50 o 5 3 3 55.51 50.99 1.56 o 6 3 3 160.85 142.71 2.04 o 7 3 3 37.79 39.93 1.14 o 8 3 3 1.44 0.78 0.38 o 9 3 3 28.40 23.99 1.04 o 10 3 3 2.36 1.85 0.59 o 11 3 3 4.94 4.01 0.64 o 12 3 3 1.85 0.22 0.63 o -10 4 3 2.86 2.93 0.74 o -9 4 3 6.17 8.44 1.84 o -8 4 3 8.60 9.47 0.85 o -7 4 3 141.57 133.20 3.27 o -6 4 3 27.73 33.05 1.15 o -5 4 3 17.83 21.36 2.35 o -4 4 3 3.57 4.40 0.60 o -3 4 3 9.89 8.84 0.74 o -2 4 3 2.90 4.24 1.32 o -1 4 3 7.97 11.76 0.87 o 0 4 3 24.25 21.36 1.07 o 1 4 3 464.14 468.82 4.95 o 2 4 3 110.60 119.67 2.57 o 3 4 3 19.90 23.64 1.61 o 4 4 3 4.13 2.41 0.79 o 5 4 3 0.30 0.01 0.47 o 6 4 3 2.66 4.99 0.77 o 7 4 3 14.31 14.21 1.18 o 8 4 3 0.48 0.73 0.51 o 9 4 3 4.84 3.29 0.87 o 10 4 3 0.92 1.54 0.51 o -7 5 3 17.40 21.32 1.61 o -6 5 3 15.51 18.40 1.67 o -5 5 3 19.22 17.72 1.94 o -4 5 3 0.54 0.70 0.86 o -3 5 3 3.51 3.44 0.79 o -2 5 3 13.35 12.30 1.04 o -1 5 3 29.04 33.75 1.49 o 0 5 3 2.15 1.95 0.59 o 1 5 3 48.13 56.77 2.53 o 2 5 3 16.55 20.97 1.75 o 3 5 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