#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:25:05 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181041 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/21/2212187.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_2212187_Fobs loop_ _publ_author_name 'Wang, Hai-Bo' 'Ding, Wei-Lin' 'Xing, Zhi-Tao' 'Wang, Pin-Liang' _publ_section_title ; 2-Methylbenzamidoxime ; _journal_coeditor_code HB2249 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o487 _journal_page_last o488 _journal_volume 63 _journal_year 2007 _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 98.600 _cell_angle_gamma 90.000 _cell_length_a 9.7510 _cell_length_b 7.0880 _cell_length_c 11.9820 _exptl_crystal_F_000 320.00 _reflns_d_resolution_high 0.8102 _cod_data_source_file hb2249Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' D in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 75.17 _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 4355.96 3577.25 34.41 o 4 0 0 18.06 21.80 1.02 o 6 0 0 92.10 62.28 2.17 o 8 0 0 240.95 211.80 4.82 o 10 0 0 4.83 3.66 1.55 o 1 1 0 1134.11 1101.58 17.54 o 2 1 0 3904.75 3461.91 37.38 o 3 1 0 577.99 572.13 4.30 o 4 1 0 238.61 277.80 3.46 o 5 1 0 0.57 0.67 0.53 o 6 1 0 27.34 28.35 1.50 o 7 1 0 36.10 38.27 1.93 o 8 1 0 0.01 -0.88 1.00 o 9 1 0 107.08 103.56 3.69 o 10 1 0 8.45 5.00 1.51 o 11 1 0 3.28 4.77 1.37 o 0 2 0 248.82 236.13 2.50 o 1 2 0 104.71 113.89 1.82 o 2 2 0 144.89 179.36 2.44 o 3 2 0 33.92 42.66 1.36 o 4 2 0 148.19 171.95 2.95 o 5 2 0 207.00 209.65 3.64 o 6 2 0 310.29 314.59 5.00 o 7 2 0 35.79 37.68 2.19 o 8 2 0 36.96 33.77 2.24 o 9 2 0 10.32 12.34 1.67 o 10 2 0 0.08 -0.72 1.41 o 11 2 0 2.29 2.33 1.28 o 1 3 0 0.60 2.45 0.50 o 2 3 0 55.38 69.64 1.87 o 3 3 0 568.61 636.69 5.76 o 4 3 0 4.30 1.96 0.78 o 5 3 0 22.01 20.68 1.40 o 6 3 0 126.59 122.88 3.39 o 7 3 0 126.13 123.94 3.71 o 8 3 0 81.51 76.79 3.42 o 9 3 0 2.67 2.94 1.12 o 10 3 0 0.09 0.00 1.28 o 11 3 0 0.05 -1.33 1.33 o 0 4 0 36.11 32.44 1.47 o 1 4 0 65.90 16.04 1.13 o 2 4 0 799.03 925.64 7.54 o 3 4 0 1.20 3.48 0.84 o 4 4 0 272.12 286.80 4.68 o 5 4 0 77.32 73.54 2.61 o 6 4 0 70.78 70.03 2.87 o 7 4 0 57.91 67.50 2.91 o 8 4 0 21.00 23.70 2.05 o 9 4 0 7.68 7.63 1.45 o 10 4 0 2.09 3.03 1.20 o 1 5 0 13.43 11.44 1.27 o 2 5 0 9.03 7.97 1.21 o 3 5 0 6.03 6.33 1.17 o 4 5 0 2.57 1.60 1.12 o 5 5 0 169.95 164.71 4.28 o 6 5 0 2.59 1.91 1.37 o 7 5 0 46.47 45.19 2.68 o 8 5 0 0.64 1.23 1.16 o 9 5 0 1.67 2.58 1.50 o 0 6 0 112.04 112.53 3.43 o 1 6 0 0.40 1.86 1.07 o 2 6 0 14.80 13.84 1.73 o 3 6 0 21.01 17.15 1.77 o 4 6 0 45.96 40.97 2.58 o 5 6 0 54.82 58.07 2.94 o 6 6 0 25.33 27.46 2.38 o 7 6 0 0.17 1.91 1.30 o 8 6 0 1.15 2.35 1.35 o 1 7 0 0.14 -0.65 1.30 o 2 7 0 0.46 0.88 1.20 o 3 7 0 0.43 2.17 1.20 o 4 7 0 4.19 1.92 1.37 o 5 7 0 0.05 0.00 1.28 o 6 7 0 0.31 0.55 1.44 o 7 7 0 4.69 4.51 1.56 o 0 8 0 74.59 65.76 3.52 o 1 8 0 0.20 0.25 1.47 o 2 8 0 0.15 0.93 1.45 o 3 8 0 0.23 -1.36 1.61 o 4 8 0 1.57 0.85 1.73 o -11 0 1 14.31 17.47 2.11 o -9 0 1 13.95 16.70 1.69 o -7 0 1 2.23 1.79 0.86 o -5 0 1 273.23 327.66 4.17 o -3 0 1 2086.94 1691.73 29.32 o -1 0 1 1115.70 939.36 13.60 o 1 0 1 66.95 86.83 1.08 o 3 0 1 255.93 275.89 2.96 o 5 0 1 336.48 379.46 4.54 o 7 0 1 2.38 1.64 0.85 o 9 0 1 48.03 47.74 2.61 o 11 0 1 2.63 4.27 1.72 o -11 1 1 0.21 -1.36 1.36 o -10 1 1 4.94 6.65 1.50 o -9 1 1 3.13 3.19 1.18 o -8 1 1 0.11 0.78 0.98 o -7 1 1 1.32 2.64 0.90 o -6 1 1 0.06 -0.67 0.72 o -5 1 1 4.60 3.36 0.67 o -4 1 1 422.02 395.00 4.09 o -3 1 1 538.54 572.01 4.31 o -2 1 1 1035.88 988.29 20.14 o -1 1 1 224.94 255.86 2.11 o 0 1 1 1542.13 1474.60 27.90 o 1 1 1 2457.20 2257.24 26.94 o 2 1 1 3916.16 3337.26 38.38 o 3 1 1 2456.32 2318.09 37.07 o 4 1 1 1027.63 1013.01 6.74 o 5 1 1 359.97 340.00 4.46 o 6 1 1 19.65 23.20 1.42 o 7 1 1 0.54 1.30 0.84 o 8 1 1 35.31 34.29 2.07 o 9 1 1 13.77 11.67 1.58 o 10 1 1 18.17 14.45 2.17 o 11 1 1 1.35 0.94 1.53 o -11 2 1 5.32 4.06 1.47 o -10 2 1 0.07 -1.21 1.21 o -9 2 1 58.61 55.48 2.95 o -8 2 1 5.76 9.34 1.28 o -7 2 1 316.50 315.25 5.43 o -6 2 1 18.93 18.00 1.27 o -5 2 1 14.28 16.02 1.16 o -4 2 1 349.59 395.41 4.42 o -3 2 1 15.05 20.38 1.02 o -2 2 1 21.77 28.40 1.08 o -1 2 1 23.21 29.29 0.98 o 0 2 1 513.70 579.53 15.74 o 1 2 1 1030.30 1110.32 5.75 o 2 2 1 1.10 1.78 0.50 o 3 2 1 4.12 5.39 0.69 o 4 2 1 308.96 350.25 4.28 o 5 2 1 1035.55 1050.23 8.23 o 6 2 1 2.73 2.78 0.93 o 7 2 1 6.22 4.06 1.13 o 8 2 1 6.21 6.38 1.35 o 9 2 1 6.72 6.47 1.54 o 10 2 1 30.60 29.88 2.30 o 11 2 1 0.79 0.98 1.54 o -11 3 1 0.03 -0.99 1.44 o -10 3 1 0.58 -1.39 1.39 o -9 3 1 10.89 12.06 1.67 o -8 3 1 6.77 8.06 1.47 o -7 3 1 99.53 103.47 3.34 o -6 3 1 12.72 12.56 1.28 o -5 3 1 1.88 0.39 0.75 o -4 3 1 294.42 335.29 4.53 o -3 3 1 26.78 35.57 1.44 o -2 3 1 290.17 330.42 3.93 o -1 3 1 62.09 71.50 1.77 o 0 3 1 322.92 397.16 13.15 o 1 3 1 11.17 18.55 1.00 o 2 3 1 0.29 0.37 0.52 o 3 3 1 234.39 269.78 3.85 o 4 3 1 33.75 40.94 1.73 o 5 3 1 112.41 108.24 2.96 o 6 3 1 26.24 18.90 1.50 o 7 3 1 37.23 32.85 2.21 o 8 3 1 15.04 14.81 1.83 o 9 3 1 1.84 3.46 1.20 o 10 3 1 3.33 2.21 1.59 o -10 4 1 0.03 -0.69 1.42 o -9 4 1 6.08 7.92 1.72 o -8 4 1 0.98 0.65 1.13 o -7 4 1 0.86 1.45 1.25 o -6 4 1 3.08 2.50 0.94 o -5 4 1 11.31 10.18 1.33 o -4 4 1 150.88 177.86 3.71 o -3 4 1 355.44 355.59 4.93 o -2 4 1 0.01 0.65 0.67 o -1 4 1 256.24 33.36 1.63 o 0 4 1 71.81 64.12 1.93 o 1 4 1 132.01 59.11 2.00 o 2 4 1 0.32 -0.36 0.64 o 3 4 1 5.72 10.45 1.13 o 4 4 1 85.29 92.40 2.83 o 5 4 1 116.78 105.78 3.23 o 6 4 1 8.25 6.48 1.45 o 7 4 1 130.64 130.20 4.09 o 8 4 1 0.57 -0.56 1.17 o 9 4 1 10.94 12.28 1.86 o 10 4 1 1.09 0.98 1.33 o -9 5 1 2.06 -1.61 1.72 o -8 5 1 1.54 2.07 1.26 o -7 5 1 4.11 5.50 1.22 o -6 5 1 1.90 2.00 1.18 o -5 5 1 56.00 53.74 2.63 o -4 5 1 31.43 30.80 1.96 o -3 5 1 347.58 373.85 5.68 o -2 5 1 15.87 15.90 1.41 o -1 5 1 134.78 120.22 3.08 o 0 5 1 10.16 10.42 0.79 o 1 5 1 11.61 11.58 1.25 o 2 5 1 267.94 277.86 4.79 o 3 5 1 447.63 494.21 6.65 o 4 5 1 77.29 78.06 2.97 o 5 5 1 219.38 232.25 5.09 o 6 5 1 36.41 37.99 2.54 o 7 5 1 4.37 4.30 1.50 o 8 5 1 2.56 2.25 1.46 o 9 5 1 4.77 2.90 1.84 o -8 6 1 5.33 5.50 1.77 o -7 6 1 22.70 25.23 2.31 o -6 6 1 29.00 31.83 2.39 o -5 6 1 0.00 -0.11 1.28 o -4 6 1 120.71 120.49 3.92 o -3 6 1 121.48 127.04 3.90 o -2 6 1 155.47 184.93 4.41 o -1 6 1 172.63 113.58 3.60 o 0 6 1 56.65 54.88 1.78 o 1 6 1 17.71 19.74 1.79 o 2 6 1 39.70 39.32 2.40 o 3 6 1 0.01 0.38 0.99 o 4 6 1 2.98 1.44 1.28 o 5 6 1 0.16 -0.99 1.18 o 6 6 1 7.17 7.46 1.53 o 7 6 1 39.50 47.15 2.90 o 8 6 1 5.69 4.64 1.70 o -7 7 1 3.65 7.81 1.70 o -6 7 1 0.29 -0.53 1.41 o -5 7 1 11.68 11.26 1.81 o -4 7 1 0.39 2.99 1.11 o -3 7 1 0.64 3.43 1.16 o -2 7 1 57.70 56.85 3.04 o -1 7 1 66.20 57.08 3.20 o 0 7 1 97.59 100.93 8.54 o 1 7 1 77.81 89.97 3.57 o 2 7 1 7.35 8.14 1.64 o 3 7 1 3.71 4.40 1.27 o 4 7 1 0.81 0.72 1.20 o 5 7 1 0.02 0.78 1.22 o 6 7 1 3.56 2.75 1.63 o -4 8 1 1.02 0.99 1.44 o -3 8 1 6.36 5.71 1.73 o -2 8 1 0.02 0.39 1.50 o -1 8 1 48.83 41.35 2.95 o 0 8 1 10.51 10.93 1.34 o 1 8 1 0.74 4.70 1.50 o 2 8 1 0.11 0.66 1.45 o 3 8 1 11.68 14.12 1.93 o 4 8 1 1.52 0.14 1.64 o -12 0 2 0.10 0.15 1.49 o -10 0 2 2.06 0.67 1.44 o -8 0 2 91.52 86.54 3.09 o -6 0 2 3.96 1.75 0.69 o -4 0 2 173.79 185.51 2.78 o -2 0 2 2628.99 2182.04 29.37 o 0 0 2 5650.28 4123.02 23.51 o 2 0 2 3807.91 3234.79 38.60 o 4 0 2 373.09 408.27 4.41 o 6 0 2 89.08 82.38 2.56 o 8 0 2 267.70 254.37 5.35 o 10 0 2 11.40 8.67 1.74 o -11 1 2 12.50 12.26 1.96 o -10 1 2 0.47 0.57 1.25 o -9 1 2 1.28 0.29 1.02 o -8 1 2 5.85 3.36 1.32 o -7 1 2 348.05 348.94 5.39 o -6 1 2 411.87 419.50 5.36 o -5 1 2 67.67 62.45 1.91 o -4 1 2 128.23 119.49 2.31 o -3 1 2 13.88 11.78 0.75 o -2 1 2 13.01 13.91 0.69 o -1 1 2 3383.70 3034.17 33.56 o 0 1 2 57.37 58.81 0.80 o 1 1 2 2252.75 2066.59 29.01 o 2 1 2 2904.24 2480.76 35.99 o 3 1 2 3.67 1.12 0.53 o 4 1 2 81.54 77.70 2.05 o 5 1 2 29.42 31.58 1.59 o 6 1 2 0.11 0.20 0.71 o 7 1 2 0.15 -0.08 0.85 o 8 1 2 1.09 0.74 0.99 o 9 1 2 1.01 1.07 1.16 o 10 1 2 32.96 32.81 2.53 o 11 1 2 7.80 6.51 1.82 o -11 2 2 0.74 2.02 1.30 o -10 2 2 28.09 29.68 2.38 o -9 2 2 23.88 25.92 2.06 o -8 2 2 28.12 27.22 1.97 o -7 2 2 68.81 54.47 2.48 o -6 2 2 69.24 81.87 2.59 o -5 2 2 8.01 6.83 0.94 o -4 2 2 289.66 305.60 3.97 o -3 2 2 0.08 -0.13 0.47 o -2 2 2 63.71 71.03 1.64 o -1 2 2 6.65 8.76 0.65 o 0 2 2 2169.16 2124.85 23.88 o 1 2 2 1214.65 1148.45 25.74 o 2 2 2 1641.75 1532.02 31.86 o 3 2 2 506.26 557.34 5.06 o 4 2 2 9.37 4.96 0.86 o 5 2 2 9.28 11.12 1.16 o 6 2 2 3.23 3.56 0.88 o 7 2 2 15.23 12.81 1.45 o 8 2 2 19.74 20.30 1.78 o 9 2 2 2.11 1.11 1.27 o 10 2 2 0.03 0.89 1.21 o 11 2 2 0.06 0.29 1.50 o -11 3 2 0.06 1.13 1.22 o -10 3 2 0.90 2.26 1.31 o -9 3 2 28.67 27.88 2.22 o -8 3 2 4.49 3.24 1.25 o -7 3 2 86.14 81.45 3.03 o -6 3 2 25.99 30.35 1.74 o -5 3 2 14.46 14.05 1.16 o -4 3 2 5.18 0.81 0.71 o -3 3 2 414.92 488.45 5.15 o -2 3 2 8.01 6.92 0.75 o -1 3 2 171.80 220.21 3.18 o 0 3 2 151.52 221.26 3.96 o 1 3 2 601.78 712.23 5.75 o 2 3 2 104.10 84.77 2.14 o 3 3 2 11.28 12.98 1.07 o 4 3 2 0.10 0.50 0.65 o 5 3 2 20.74 18.32 1.50 o 6 3 2 0.36 0.97 0.95 o 7 3 2 135.67 123.92 3.89 o 8 3 2 97.13 100.32 3.78 o 9 3 2 74.74 72.48 3.41 o 10 3 2 7.47 7.08 1.75 o -10 4 2 0.45 -0.95 1.37 o -9 4 2 0.93 0.37 1.13 o -8 4 2 37.20 37.17 2.43 o -7 4 2 3.34 3.50 1.17 o -6 4 2 1.50 1.22 0.80 o -5 4 2 11.06 18.52 1.49 o -4 4 2 150.33 162.94 3.59 o -3 4 2 64.80 72.51 2.33 o -2 4 2 305.10 367.74 4.81 o -1 4 2 193.90 249.06 3.90 o 0 4 2 54.71 79.00 1.95 o 1 4 2 11.37 9.94 1.03 o 2 4 2 2.63 1.42 0.70 o 3 4 2 0.07 -0.41 0.66 o 4 4 2 69.36 70.66 2.49 o 5 4 2 62.18 58.83 2.67 o 6 4 2 739.54 741.52 8.62 o 7 4 2 58.86 62.08 2.99 o 8 4 2 39.89 35.85 2.66 o 9 4 2 0.17 0.52 1.40 o 10 4 2 0.10 -0.57 1.28 o -9 5 2 0.14 0.14 1.25 o -8 5 2 6.57 7.55 1.59 o -7 5 2 11.31 14.80 1.63 o -6 5 2 4.89 4.72 1.25 o -5 5 2 98.46 105.99 3.57 o -4 5 2 26.22 25.59 1.81 o -3 5 2 136.64 142.14 3.66 o -2 5 2 19.69 25.44 1.67 o -1 5 2 3.49 4.89 0.90 o 0 5 2 3.46 4.02 0.67 o 1 5 2 0.02 0.15 0.78 o 2 5 2 15.78 15.33 1.51 o 3 5 2 57.87 58.15 2.43 o 4 5 2 31.36 31.45 2.03 o 5 5 2 0.19 -1.26 1.26 o 6 5 2 18.47 24.08 2.00 o 7 5 2 7.05 6.14 1.39 o 8 5 2 24.30 23.42 2.16 o 9 5 2 1.45 2.12 1.64 o -8 6 2 9.67 11.28 1.98 o -7 6 2 10.41 11.25 2.10 o -6 6 2 0.03 -0.47 1.32 o -5 6 2 0.20 -1.08 1.17 o -4 6 2 0.14 0.10 1.20 o -3 6 2 6.11 4.42 1.45 o -2 6 2 0.01 0.00 1.20 o -1 6 2 1.75 1.35 1.16 o 0 6 2 22.26 22.19 1.56 o 1 6 2 0.50 -1.16 1.16 o 2 6 2 19.70 18.64 1.75 o 3 6 2 8.20 8.09 1.33 o 4 6 2 25.47 28.06 2.14 o 5 6 2 0.04 0.90 1.27 o 6 6 2 0.42 -0.85 1.26 o 7 6 2 0.21 -0.39 1.31 o 8 6 2 3.86 2.16 1.74 o -7 7 2 7.29 5.07 2.24 o -6 7 2 0.82 -1.78 1.78 o -5 7 2 1.76 2.16 1.42 o -4 7 2 1.98 2.53 1.16 o -3 7 2 11.18 13.73 1.77 o -2 7 2 56.41 54.44 2.85 o -1 7 2 35.63 41.79 2.66 o 0 7 2 163.92 157.79 26.74 o 1 7 2 17.61 19.35 2.05 o 2 7 2 51.13 57.73 2.99 o 3 7 2 0.24 -0.83 1.28 o 4 7 2 5.15 6.93 1.53 o 5 7 2 2.62 1.70 1.47 o 6 7 2 4.03 2.38 1.60 o -4 8 2 0.44 -0.57 1.60 o -3 8 2 2.59 3.01 1.70 o -2 8 2 47.68 48.69 3.25 o -1 8 2 2.29 2.10 1.69 o 0 8 2 3.55 4.20 1.90 o 1 8 2 20.90 18.38 2.12 o 2 8 2 82.17 86.96 3.97 o 3 8 2 6.84 5.85 1.64 o 4 8 2 42.49 43.07 3.32 o -11 0 3 23.99 27.94 2.70 o -9 0 3 21.64 23.57 1.92 o -7 0 3 292.48 287.18 5.00 o -5 0 3 28.49 26.47 1.33 o -3 0 3 232.53 223.76 2.83 o -1 0 3 170.97 159.98 1.97 o 1 0 3 382.47 371.09 3.17 o 3 0 3 1761.99 1497.31 32.66 o 5 0 3 331.56 339.36 4.67 o 7 0 3 33.16 28.86 1.83 o 9 0 3 10.15 10.73 1.53 o 11 0 3 5.54 4.54 1.95 o -11 1 3 7.02 4.97 1.88 o -10 1 3 0.06 -1.16 1.27 o -9 1 3 0.00 -1.07 1.07 o -8 1 3 58.89 62.53 2.73 o -7 1 3 82.69 85.62 2.85 o -6 1 3 145.11 135.71 3.19 o -5 1 3 80.11 82.37 2.22 o -4 1 3 306.94 318.82 3.89 o -3 1 3 139.38 164.48 2.53 o -2 1 3 1727.32 1566.47 29.13 o -1 1 3 2837.91 2468.86 34.25 o 0 1 3 92.99 105.18 1.20 o 1 1 3 0.26 0.24 0.38 o 2 1 3 397.89 388.05 3.76 o 3 1 3 280.96 301.92 3.70 o 4 1 3 58.34 48.45 1.78 o 5 1 3 349.08 375.60 4.98 o 6 1 3 8.94 10.28 1.09 o 7 1 3 17.32 16.27 1.46 o 8 1 3 21.07 20.53 1.72 o 9 1 3 35.84 38.30 2.50 o 10 1 3 0.00 -1.39 1.39 o 11 1 3 19.16 21.33 2.48 o -11 2 3 6.41 5.95 1.56 o -10 2 3 23.49 24.60 2.28 o -9 2 3 37.61 39.47 2.45 o -8 2 3 27.88 32.51 1.91 o -7 2 3 0.02 0.48 0.79 o -6 2 3 23.73 30.80 1.72 o -5 2 3 684.31 794.78 7.13 o -4 2 3 136.74 169.77 3.08 o -3 2 3 2010.45 2089.09 40.34 o -2 2 3 835.34 960.58 6.11 o -1 2 3 637.84 699.20 5.06 o 0 2 3 1028.95 1159.24 16.35 o 1 2 3 30.49 25.65 1.08 o 2 2 3 1117.94 1311.86 7.50 o 3 2 3 30.57 32.58 1.41 o 4 2 3 952.38 944.53 7.65 o 5 2 3 236.55 247.63 4.35 o 6 2 3 113.17 102.72 3.14 o 7 2 3 11.09 12.13 1.37 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