#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2216650.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_2216650_Fobs loop_ _publ_author_name 'Li, Hai-Lin' 'Zeng, Hai-Su' 'Kang, Si-Shun' 'Wang, Hai-Bo' _publ_section_title ; 4-Methoxybenzamide oxime ; _journal_coeditor_code LW2044 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o4763 _journal_volume 63 _journal_year 2007 _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 98.320 _cell_angle_gamma 90.000 _cell_length_a 14.9240 _cell_length_b 5.0820 _cell_length_c 10.7840 _exptl_crystal_F_000 352.00 _reflns_d_resolution_high 0.8116 _[local]_cod_data_source_file lw2044Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' L in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 121.26 _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 0 808.43 855.94 7.46 o 2 0 0 11.24 11.92 0.94 o 3 0 0 207.11 246.96 2.69 o 4 0 0 27.47 31.18 0.63 o 5 0 0 99.91 111.86 1.30 o 6 0 0 64.71 79.03 1.52 o 7 0 0 3.93 6.11 0.46 o 8 0 0 77.60 70.50 1.68 o 9 0 0 416.70 414.08 3.27 o 10 0 0 578.06 597.40 10.21 o 11 0 0 265.42 252.72 3.44 o 12 0 0 205.62 179.12 6.51 o 13 0 0 138.51 178.09 3.12 o 14 0 0 0.94 1.31 1.31 o 15 0 0 434.39 470.14 11.58 o 16 0 0 3.68 0.55 1.93 o 17 0 0 0.65 0.04 0.78 o 18 0 0 0.98 1.98 0.80 o 1 1 0 0.45 3.21 0.64 o 2 1 0 3355.58 2975.23 87.12 o 3 1 0 245.18 229.70 6.54 o 4 1 0 0.19 1.03 0.25 o 5 1 0 70.48 65.23 2.50 o 6 1 0 282.15 266.83 3.55 o 7 1 0 1.41 0.23 0.32 o 8 1 0 51.52 48.40 1.89 o 9 1 0 249.71 215.17 4.50 o 10 1 0 39.41 34.97 1.28 o 11 1 0 33.86 27.99 1.13 o 12 1 0 10.00 9.65 0.92 o 13 1 0 169.88 178.04 7.11 o 14 1 0 4.75 5.24 0.84 o 15 1 0 8.72 10.07 1.00 o 16 1 0 13.61 11.86 1.06 o 17 1 0 27.50 24.81 1.26 o 0 2 0 400.16 438.56 4.05 o 1 2 0 128.11 154.91 3.34 o 2 2 0 195.10 236.48 7.67 o 3 2 0 38.04 55.12 1.10 o 4 2 0 1488.65 1349.78 21.21 o 5 2 0 151.14 177.02 5.11 o 6 2 0 105.10 77.95 2.60 o 7 2 0 2.19 6.47 0.52 o 8 2 0 31.89 31.17 1.02 o 9 2 0 1.27 1.37 0.51 o 10 2 0 4.03 2.72 1.19 o 11 2 0 66.29 65.91 1.76 o 12 2 0 6.62 5.27 1.41 o 13 2 0 169.60 165.67 4.37 o 14 2 0 30.50 26.16 1.32 o 15 2 0 10.39 11.24 1.77 o 16 2 0 4.01 0.86 0.78 o 17 2 0 2.44 2.57 0.59 o 1 3 0 31.25 28.39 0.94 o 2 3 0 41.36 40.94 1.09 o 3 3 0 187.18 203.39 5.16 o 4 3 0 95.89 99.72 7.48 o 5 3 0 25.26 24.56 0.96 o 6 3 0 57.01 73.67 1.63 o 7 3 0 109.76 106.90 3.58 o 8 3 0 0.24 1.29 1.46 o 9 3 0 81.17 78.41 1.97 o 10 3 0 0.69 0.78 0.71 o 11 3 0 55.83 63.76 3.81 o 12 3 0 0.45 0.43 0.89 o 13 3 0 6.95 9.14 2.95 o 14 3 0 5.32 8.61 1.06 o 15 3 0 31.37 36.48 3.05 o 0 4 0 11.44 11.08 1.03 o 1 4 0 71.63 77.74 1.66 o 2 4 0 25.78 23.78 0.99 o 3 4 0 2.28 4.60 0.68 o 4 4 0 2.82 2.81 0.53 o 5 4 0 45.11 43.78 1.42 o 6 4 0 73.95 82.91 3.94 o 7 4 0 34.18 40.33 2.17 o 8 4 0 51.94 66.05 1.95 o 9 4 0 1.85 1.05 0.90 o 10 4 0 0.39 0.07 0.84 o 11 4 0 20.47 27.67 1.59 o 12 4 0 0.00 0.92 0.92 o 13 4 0 11.20 17.67 1.34 o 14 4 0 2.99 3.55 1.09 o 1 5 0 0.11 1.02 0.53 o 2 5 0 25.26 28.93 1.57 o 3 5 0 22.05 24.20 1.16 o 4 5 0 3.40 4.28 0.71 o 5 5 0 2.60 4.61 1.87 o 6 5 0 0.39 0.77 0.77 o 7 5 0 2.47 4.05 0.79 o 8 5 0 2.14 3.09 0.78 o 9 5 0 0.07 0.46 1.03 o 10 5 0 0.01 0.62 0.83 o 0 6 0 4.42 1.91 0.71 o 1 6 0 0.03 0.48 0.56 o 2 6 0 6.47 5.80 0.79 o 3 6 0 21.99 23.99 1.22 o 4 6 0 22.87 24.12 1.35 o 5 6 0 10.03 15.35 1.17 o -18 1 1 3.71 3.14 1.08 o -17 1 1 6.06 3.50 1.26 o -16 1 1 72.34 75.92 3.34 o -15 1 1 16.68 23.62 1.98 o -14 1 1 279.69 347.24 6.31 o -13 1 1 50.98 64.88 2.85 o -12 1 1 38.92 44.81 2.36 o -11 1 1 1.11 1.08 0.78 o -10 1 1 25.51 25.10 1.50 o -9 1 1 27.05 26.19 1.37 o -8 1 1 59.46 54.60 1.71 o -7 1 1 1.96 1.56 0.39 o -6 1 1 249.89 270.27 3.10 o -5 1 1 811.20 691.49 4.72 o -4 1 1 190.48 175.88 2.37 o -3 1 1 2973.04 2899.42 39.67 o -2 1 1 6036.99 5784.60 55.90 o -1 1 1 5407.19 5102.35 50.84 o 0 1 1 782.54 810.28 18.32 o 1 1 1 594.89 564.14 14.48 o 2 1 1 86.24 68.32 0.23 o 3 1 1 367.19 345.64 2.95 o 4 1 1 0.20 1.19 0.35 o 5 1 1 290.78 274.90 3.09 o 6 1 1 177.54 168.35 2.60 o 7 1 1 260.45 218.04 3.17 o 8 1 1 6.62 7.51 0.77 o 9 1 1 218.62 234.64 3.77 o 10 1 1 3.49 0.52 0.88 o 11 1 1 120.00 131.77 3.24 o 12 1 1 165.92 168.40 3.89 o 13 1 1 168.42 168.14 4.10 o 14 1 1 24.46 26.06 1.93 o 15 1 1 16.81 20.68 1.76 o 16 1 1 3.21 3.58 1.21 o 17 1 1 0.84 0.34 0.92 o -17 2 1 3.45 3.76 1.46 o -16 2 1 27.58 29.01 2.42 o -15 2 1 12.78 15.18 2.03 o -14 2 1 69.51 69.54 3.44 o -13 2 1 41.20 47.68 2.57 o -12 2 1 8.79 8.24 1.48 o -11 2 1 9.83 7.71 1.35 o -10 2 1 7.84 2.77 0.92 o -9 2 1 13.94 0.77 0.65 o -8 2 1 16.44 11.95 1.06 o -7 2 1 0.06 0.25 0.50 o -6 2 1 77.45 43.65 0.46 o -5 2 1 382.99 445.76 4.61 o -4 2 1 2480.19 2250.31 0.48 o -3 2 1 106.14 121.68 2.45 o -2 2 1 111.78 126.15 2.46 o -1 2 1 1600.11 1725.02 36.80 o 0 2 1 392.27 475.31 4.38 o 1 2 1 490.14 550.81 4.50 o 2 2 1 0.05 0.92 0.51 o 3 2 1 88.49 82.31 1.81 o 4 2 1 71.46 51.70 1.48 o 5 2 1 229.12 235.29 3.10 o 6 2 1 21.37 25.38 1.16 o 7 2 1 34.41 31.02 1.43 o 8 2 1 65.61 61.90 2.04 o 9 2 1 2.14 1.57 0.80 o 10 2 1 443.78 434.27 5.59 o 11 2 1 463.58 502.10 6.43 o 12 2 1 65.47 67.50 2.77 o 13 2 1 11.39 8.77 1.44 o 14 2 1 4.82 4.11 1.15 o 15 2 1 14.22 14.84 1.52 o 16 2 1 1.45 1.67 1.05 o -16 3 1 0.19 0.00 1.17 o -15 3 1 0.41 0.25 1.39 o -14 3 1 38.80 52.54 3.25 o -13 3 1 51.42 68.70 3.48 o -12 3 1 5.18 4.57 1.52 o -11 3 1 15.76 15.70 1.99 o -10 3 1 72.03 67.19 0.91 o -9 3 1 1.48 1.64 1.09 o -8 3 1 27.47 27.70 1.74 o -7 3 1 9.09 4.22 1.04 o -6 3 1 17.18 0.44 0.80 o -5 3 1 2.74 1.39 0.75 o -4 3 1 2.77 4.97 0.92 o -3 3 1 271.95 296.97 4.36 o -2 3 1 103.04 112.69 2.70 o -1 3 1 123.39 133.43 2.86 o 0 3 1 12.28 13.02 0.98 o 1 3 1 817.32 824.13 6.47 o 2 3 1 268.24 268.12 3.89 o 3 3 1 122.85 148.43 2.94 o 4 3 1 110.91 111.97 2.61 o 5 3 1 125.34 130.02 2.88 o 6 3 1 15.47 24.85 1.38 o 7 3 1 1.67 6.15 0.81 o 8 3 1 0.00 0.57 0.78 o 9 3 1 0.59 0.30 0.90 o 10 3 1 19.18 24.44 1.67 o 11 3 1 50.07 46.91 2.43 o 12 3 1 13.25 13.28 1.62 o 13 3 1 19.37 19.90 1.89 o 14 3 1 20.77 15.78 1.94 o 15 3 1 2.92 3.18 1.29 o -14 4 1 0.16 1.59 1.59 o -13 4 1 4.32 6.07 1.70 o -12 4 1 0.01 1.03 1.28 o -11 4 1 0.01 1.20 1.29 o -10 4 1 12.32 11.78 1.76 o -9 4 1 1.64 0.92 1.10 o -8 4 1 2.23 2.90 1.21 o -7 4 1 9.78 14.84 1.52 o -6 4 1 4.57 4.81 1.10 o -5 4 1 94.85 76.82 0.96 o -4 4 1 38.64 34.26 1.94 o -3 4 1 126.25 125.64 3.29 o -2 4 1 38.40 33.20 1.90 o -1 4 1 122.23 121.52 3.07 o 0 4 1 102.66 88.91 2.60 o 1 4 1 166.43 165.00 3.47 o 2 4 1 2.51 2.25 0.79 o 3 4 1 4.96 2.10 0.80 o 4 4 1 4.73 4.71 0.92 o 5 4 1 36.61 39.30 1.96 o 6 4 1 0.31 0.70 0.86 o 7 4 1 17.20 22.62 1.82 o 8 4 1 9.75 6.17 1.39 o 9 4 1 10.87 8.49 1.48 o 10 4 1 14.05 17.36 1.76 o 11 4 1 7.02 10.89 1.64 o 12 4 1 0.03 0.24 1.20 o 13 4 1 0.96 1.53 1.58 o -11 5 1 6.11 7.23 1.71 o -10 5 1 0.07 2.43 1.36 o -9 5 1 21.26 0.59 1.37 o -8 5 1 65.15 51.41 1.40 o -7 5 1 0.12 0.31 1.18 o -6 5 1 24.72 36.01 2.28 o -5 5 1 10.87 16.34 1.76 o -4 5 1 35.85 41.26 2.33 o -3 5 1 0.08 1.22 0.96 o -2 5 1 17.61 17.05 1.57 o -1 5 1 16.40 11.83 1.35 o 0 5 1 63.83 59.90 2.42 o 1 5 1 234.47 229.33 4.50 o 2 5 1 63.06 73.24 2.77 o 3 5 1 3.28 2.83 1.08 o 4 5 1 0.29 0.00 1.04 o 5 5 1 55.13 72.90 2.91 o 6 5 1 8.48 15.72 1.64 o 7 5 1 6.18 3.76 1.30 o 8 5 1 1.74 1.20 1.23 o 9 5 1 0.91 0.82 1.22 o 10 5 1 26.02 40.83 2.77 o -5 6 1 10.67 12.76 1.92 o -4 6 1 40.69 51.08 2.63 o -3 6 1 0.02 0.00 1.12 o -2 6 1 0.86 1.09 0.92 o -1 6 1 0.09 0.88 0.88 o 0 6 1 0.57 0.60 0.91 o 1 6 1 28.50 30.50 1.79 o 2 6 1 0.81 0.41 1.06 o 3 6 1 29.54 31.95 2.05 o 4 6 1 0.08 2.01 0.85 o -18 0 2 50.08 25.27 1.59 o -17 0 2 24.51 16.42 2.03 o -16 0 2 189.99 156.52 1.07 o -15 0 2 53.03 50.88 1.04 o -14 0 2 29.61 32.93 1.95 o -13 0 2 13.23 12.19 1.43 o -12 0 2 7.64 3.85 0.98 o -11 0 2 4.27 8.15 1.35 o -10 0 2 35.65 29.76 1.63 o -9 0 2 1.32 0.37 0.55 o -8 0 2 0.83 0.50 0.56 o -7 0 2 728.44 672.55 5.04 o -6 0 2 2.69 3.44 0.50 o -5 0 2 1534.22 1367.68 27.07 o -4 0 2 382.17 354.74 4.46 o -3 0 2 14704.26 12872.09 86.16 o -2 0 2 1152.97 1393.83 23.69 o -1 0 2 3522.58 3392.83 33.57 o 0 0 2 13.24 12.47 0.88 o 1 0 2 2666.54 2636.12 31.08 o 2 0 2 657.80 710.34 4.11 o 3 0 2 2587.74 2221.93 32.35 o 4 0 2 12.70 13.95 0.71 o 5 0 2 51.13 61.57 1.55 o 6 0 2 3758.62 3301.67 48.12 o 7 0 2 632.94 711.14 5.75 o 8 0 2 140.01 143.38 2.88 o 9 0 2 20.10 15.99 1.18 o 10 0 2 23.33 30.52 1.58 o 11 0 2 97.76 112.64 3.21 o 12 0 2 30.22 27.37 2.07 o 13 0 2 190.12 197.73 4.61 o 14 0 2 5.77 1.58 1.77 o 15 0 2 21.07 16.75 1.69 o 16 0 2 3.26 2.53 1.17 o 17 0 2 1.91 3.46 0.99 o -18 1 2 63.07 54.28 2.77 o -17 1 2 5.07 4.11 1.41 o -16 1 2 20.56 21.39 2.04 o -15 1 2 15.55 17.29 1.91 o -14 1 2 36.39 49.86 2.65 o -13 1 2 27.48 23.79 2.01 o -12 1 2 28.99 28.59 1.94 o -11 1 2 0.80 0.36 0.72 o -10 1 2 4.89 8.53 0.98 o -9 1 2 0.13 1.74 0.51 o -8 1 2 2.48 5.37 0.75 o -7 1 2 657.99 709.01 5.59 o -6 1 2 276.99 306.93 3.69 o -5 1 2 48.19 37.17 0.59 o -4 1 2 1819.76 1984.88 37.48 o -3 1 2 13573.44 10803.94 84.38 o -2 1 2 1.19 1.51 0.52 o -1 1 2 349.33 447.20 3.65 o 0 1 2 16.81 24.23 0.81 o 1 1 2 1514.16 1402.23 24.53 o 2 1 2 343.60 354.41 3.10 o 3 1 2 344.70 308.71 0.27 o 4 1 2 3.22 0.08 0.31 o 5 1 2 270.26 285.33 3.36 o 6 1 2 108.30 109.44 2.24 o 7 1 2 179.86 187.60 3.11 o 8 1 2 727.72 736.86 6.21 o 9 1 2 109.36 106.88 2.72 o 10 1 2 50.72 59.29 2.26 o 11 1 2 137.14 132.25 3.44 o 12 1 2 300.48 345.88 5.56 o 13 1 2 1.42 0.70 0.92 o 14 1 2 12.84 15.80 1.73 o 15 1 2 11.25 11.15 1.69 o 16 1 2 23.71 30.03 1.94 o 17 1 2 2.50 1.24 1.16 o -17 2 2 7.58 11.96 1.59 o -16 2 2 4.47 5.32 1.58 o -15 2 2 0.61 1.76 1.24 o -14 2 2 0.02 1.23 1.23 o -13 2 2 64.02 67.82 3.15 o -12 2 2 85.17 85.57 3.32 o -11 2 2 19.91 0.25 0.92 o -10 2 2 3.85 0.23 0.80 o -9 2 2 61.26 65.23 2.34 o -8 2 2 0.22 0.25 0.88 o -7 2 2 377.23 346.69 0.80 o -6 2 2 5.91 0.16 0.63 o -5 2 2 307.28 235.93 0.54 o -4 2 2 0.01 0.91 0.64 o -3 2 2 863.85 1037.75 7.18 o -2 2 2 16.84 23.05 1.21 o -1 2 2 155.89 165.65 2.81 o 0 2 2 0.12 0.42 0.44 o 1 2 2 171.58 141.99 0.36 o 2 2 2 779.57 702.79 0.39 o 3 2 2 43.88 31.18 0.37 o 4 2 2 70.44 56.78 0.43 o 5 2 2 0.01 0.86 0.45 o 6 2 2 98.77 90.05 2.20 o 7 2 2 31.05 28.64 1.42 o 8 2 2 31.44 38.15 1.76 o 9 2 2 17.33 21.33 1.55 o 10 2 2 378.15 402.08 5.63 o 11 2 2 36.22 39.96 2.18 o 12 2 2 90.55 90.90 3.20 o 13 2 2 0.41 2.61 0.88 o 14 2 2 15.50 15.21 1.61 o 15 2 2 0.02 0.82 1.03 o 16 2 2 1.22 1.15 0.97 o -16 3 2 2.50 0.62 1.23 o -15 3 2 3.78 2.57 1.24 o -14 3 2 7.06 1.43 1.43 o -13 3 2 0.72 0.71 1.37 o -12 3 2 14.32 1.26 1.26 o -11 3 2 9.87 0.20 1.10 o -10 3 2 3.67 1.15 1.15 o -9 3 2 3.15 3.74 0.98 o -8 3 2 0.07 0.53 1.19 o -7 3 2 0.17 0.57 0.98 o -6 3 2 29.14 31.21 1.77 o -5 3 2 329.90 411.00 5.36 o -4 3 2 53.12 63.75 2.24 o -3 3 2 44.49 33.17 0.51 o -2 3 2 0.53 0.36 0.58 o -1 3 2 1.93 3.61 0.70 o 0 3 2 283.95 297.89 4.13 o 1 3 2 204.85 218.46 3.57 o 2 3 2 39.68 36.86 1.58 o 3 3 2 104.19 108.83 2.61 o 4 3 2 326.42 255.07 4.74 o 5 3 2 4.52 4.24 0.84 o 6 3 2 26.67 38.88 1.77 o 7 3 2 2.04 0.95 0.97 o 8 3 2 57.34 70.16 2.58 o 9 3 2 30.87 32.97 2.06 o 10 3 2 304.30 362.10 5.95 o 11 3 2 26.38 21.05 1.23 o 12 3 2 75.94 94.62 3.54 o 13 3 2 4.89 6.12 1.40 o 14 3 2 19.78 21.38 1.94 o 15 3 2 1.00 1.13 1.19 o -14 4 2 13.80 0.27 1.48 o -13 4 2 0.38 1.32 1.65 o -12 4 2 1.50 1.51 1.51 o -11 4 2 37.51 34.78 2.61 o -10 4 2 14.85 14.11 1.78 o -9 4 2 64.35 48.60 1.09 o -8 4 2 18.86 1.07 1.07 o -7 4 2 7.55 12.15 1.56 o -6 4 2 0.88 1.48 0.97 o -5 4 2 4.49 2.50 0.96 o -4 4 2 38.13 40.43 2.05 o -3 4 2 0.43 0.29 1.01 o -2 4 2 49.48 63.25 2.42 o -1 4 2 1.48 0.73 0.76 o 0 4 2 5.55 0.12 0.66 o 1 4 2 0.61 1.32 0.72 o 2 4 2 73.92 73.05 2.41 o 3 4 2 10.90 8.24 1.18 o 4 4 2 1.89 0.93 1.00 o 5 4 2 27.80 41.41 2.10 o 6 4 2 5.30 5.33 1.15 o 7 4 2 3.20 5.32 1.12 o 8 4 2 7.02 6.14 1.42 o 9 4 2 0.06 0.94 1.25 o 10 4 2 1.45 4.34 1.43 o 11 4 2 3.90 3.26 1.68 o 12 4 2 10.77 11.92 2.00 o 13 4 2 0.48 2.38 1.59 o -11 5 2 0.54 0.39 1.45 o -10 5 2 1.07 1.37 1.40 o -9 5 2 0.00 0.00 1.53 o -8 5 2 0.71 1.37 1.37 o -7 5 2 0.00 0.22 1.09 o -6 5 2 0.64 2.53 1.02 o -5 5 2 9.24 0.92 1.20 o -4 5 2 6.76 1.40 1.00 o -3 5 2 23.40 20.49 0.98 o -2 5 2 0.43 1.53 0.91 o -1 5 2 101.19 98.55 3.14 o 0 5 2 127.83 138.37 3.59 o 1 5 2 29.06 29.77 1.90 o 2 5 2 0.69 0.15 0.89 o 3 5 2 3.73 6.56 1.13 o 4 5 2 5.30 12.75 1.44 o 5 5 2 3.93 5.80 1.44 o 6 5 2 0.06 1.17 1.17 o 7 5 2 0.64 1.26 1.26 o 8 5 2 0.55 3.18 1.31 o 9 5 2 0.36 2.11 1.21 o 10 5 2 0.42 1.69 1.63 o -4 6 2 2.25 0.59 1.06 o -3 6 2 5.27 7.26 1.43 o -2 6 2 5.29 5.28 1.27 o -1 6 2 9.97 9.81 1.26 o 0 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