#------------------------------------------------------------------------------ #$Date: 2010-10-08 09:13:40 +0300 (Fri, 08 Oct 2010) $ #$Revision: 1452 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2226688.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_2226688_Fobs loop_ _publ_author_name 'Ge, Cheng Min' 'Zhang, Shu-Hua' 'Chao, Feng' 'Wang, Yin Guang' 'Li, Wei' _publ_section_title ; 2-Ethoxy-6-[(methylimino)methyl]phenol ; _journal_coeditor_code SU2178 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1526 _journal_volume 66 _journal_year 2010 _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 108.465 _cell_angle_gamma 90.000 _cell_length_a 9.2986 _cell_length_b 14.7134 _cell_length_c 7.0551 _exptl_crystal_F_000 384.00 _reflns_d_resolution_high 0.8408 _[local]_cod_data_source_file su2178Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' CO1 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 129.75 _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 5309.12 5009.59 263.78 o 2 0 0 1262.44 1532.82 80.95 o 3 0 0 231.39 276.20 14.68 o 4 0 0 3531.29 3753.73 197.64 o 5 0 0 141.63 89.93 4.99 o 6 0 0 104.85 152.73 8.38 o 7 0 0 77.02 68.04 4.07 o 8 0 0 60.74 60.94 3.22 o 9 0 0 0.45 0.59 0.56 o 10 0 0 0.15 0.12 0.58 o 1 1 0 241.41 226.49 7.75 o 2 1 0 415.05 374.01 12.54 o 3 1 0 152.82 127.43 4.86 o 4 1 0 699.46 780.32 29.18 o 5 1 0 307.21 328.07 12.41 o 6 1 0 4.35 2.96 0.37 o 7 1 0 50.41 51.99 2.27 o 8 1 0 102.32 90.41 3.34 o 9 1 0 26.27 22.67 1.19 o 10 1 0 0.19 0.65 0.42 o 0 2 0 966.79 1036.38 79.39 o 1 2 0 335.95 336.60 11.32 o 2 2 0 1581.21 1792.76 54.82 o 3 2 0 223.17 307.05 11.70 o 4 2 0 16.77 19.61 0.92 o 5 2 0 43.94 13.35 0.74 o 6 2 0 48.14 24.94 1.20 o 7 2 0 6.80 6.74 0.53 o 8 2 0 23.69 24.26 1.20 o 9 2 0 5.32 5.80 0.58 o 10 2 0 0.01 0.24 0.37 o 1 3 0 1188.11 1073.63 32.90 o 2 3 0 13.07 5.99 0.41 o 3 3 0 889.25 786.37 26.34 o 4 3 0 479.76 584.30 25.48 o 5 3 0 32.00 25.17 1.03 o 6 3 0 34.21 20.15 1.02 o 7 3 0 1.72 3.67 0.44 o 8 3 0 12.67 10.95 0.62 o 9 3 0 22.40 20.73 1.33 o 10 3 0 2.39 1.48 0.74 o 0 4 0 3158.51 2646.97 143.03 o 1 4 0 3010.35 2898.72 84.05 o 2 4 0 493.93 636.26 21.34 o 3 4 0 52.84 103.46 3.23 o 4 4 0 129.15 133.21 5.12 o 5 4 0 197.35 268.87 10.14 o 6 4 0 2.01 2.39 0.61 o 7 4 0 15.18 14.61 1.57 o 8 4 0 10.10 10.25 0.69 o 9 4 0 3.25 3.16 0.55 o 10 4 0 17.08 16.95 1.27 o 1 5 0 330.54 202.08 6.23 o 2 5 0 15.26 41.11 1.26 o 3 5 0 220.08 184.81 5.75 o 4 5 0 161.53 212.84 7.26 o 5 5 0 165.55 185.11 6.52 o 6 5 0 44.96 55.19 2.01 o 7 5 0 28.06 30.35 1.41 o 8 5 0 38.56 40.99 2.18 o 9 5 0 0.46 1.56 0.54 o 10 5 0 10.58 7.63 0.75 o 0 6 0 1118.76 1288.02 69.66 o 1 6 0 140.36 137.86 4.28 o 2 6 0 420.80 452.94 13.93 o 3 6 0 186.59 127.58 3.74 o 4 6 0 36.88 35.20 2.43 o 5 6 0 2.50 0.62 0.18 o 6 6 0 16.96 21.46 1.27 o 7 6 0 16.91 20.76 1.40 o 8 6 0 0.32 -0.35 0.85 o 9 6 0 58.07 55.41 2.90 o 1 7 0 187.72 313.17 9.66 o 2 7 0 87.06 164.22 5.14 o 3 7 0 2.49 2.41 0.28 o 4 7 0 41.71 55.83 2.19 o 5 7 0 0.04 1.07 0.32 o 6 7 0 1.55 1.15 0.54 o 7 7 0 111.85 103.70 4.96 o 8 7 0 10.79 13.03 1.55 o 9 7 0 1.48 1.04 0.69 o 0 8 0 127.53 116.25 6.45 o 1 8 0 3.09 4.52 0.23 o 2 8 0 253.32 256.86 7.91 o 3 8 0 98.08 86.66 2.73 o 4 8 0 0.46 1.01 0.24 o 5 8 0 84.87 77.87 3.80 o 6 8 0 75.62 77.03 3.76 o 7 8 0 38.78 43.20 2.68 o 8 8 0 4.06 6.11 0.71 o 9 8 0 12.54 15.90 1.31 o 1 9 0 0.00 7.36 0.43 o 2 9 0 53.59 29.11 1.49 o 3 9 0 0.02 -0.24 0.19 o 4 9 0 4.69 1.53 0.34 o 5 9 0 22.35 29.21 1.59 o 6 9 0 7.29 13.34 0.94 o 7 9 0 6.09 3.16 0.71 o 8 9 0 0.00 0.12 0.51 o 0 10 0 0.47 0.82 0.25 o 1 10 0 5.54 3.76 0.35 o 2 10 0 51.56 54.85 2.01 o 3 10 0 3.04 2.19 0.29 o 4 10 0 1.71 3.23 0.63 o 5 10 0 21.74 24.66 1.52 o 6 10 0 64.16 68.91 3.40 o 7 10 0 2.58 2.97 0.61 o 8 10 0 0.05 -0.67 0.51 o 1 11 0 67.31 48.42 2.06 o 2 11 0 55.23 64.98 4.25 o 3 11 0 6.83 9.76 0.62 o 4 11 0 1.24 0.41 0.34 o 5 11 0 178.60 190.84 8.63 o 6 11 0 109.16 108.07 5.24 o 7 11 0 16.02 13.19 1.03 o 8 11 0 4.03 2.82 0.66 o 0 12 0 58.14 49.20 3.22 o 1 12 0 132.98 142.95 5.65 o 2 12 0 59.76 57.06 2.82 o 3 12 0 46.62 48.94 2.41 o 4 12 0 3.88 2.61 0.51 o 5 12 0 90.80 96.12 4.66 o 6 12 0 38.36 46.10 2.46 o 7 12 0 2.03 1.19 0.61 o 1 13 0 41.75 39.63 2.81 o 2 13 0 82.50 82.05 5.09 o 3 13 0 4.11 3.30 0.84 o 4 13 0 3.16 2.68 0.73 o 5 13 0 3.21 3.58 0.63 o 6 13 0 24.36 25.62 1.59 o 7 13 0 3.07 4.43 0.80 o 0 14 0 13.19 10.69 1.78 o 1 14 0 10.93 10.97 1.26 o 2 14 0 0.03 0.07 0.68 o 3 14 0 43.67 43.67 2.96 o 4 14 0 20.72 22.37 1.40 o 5 14 0 1.91 0.86 0.60 o 6 14 0 25.50 26.37 1.77 o 1 15 0 0.62 0.14 0.68 o 2 15 0 0.15 0.27 0.78 o 3 15 0 0.00 -0.12 0.66 o 4 15 0 26.26 26.41 2.28 o 5 15 0 32.62 38.22 2.16 o 0 16 0 22.69 16.87 2.47 o 1 16 0 14.30 17.14 2.47 o 2 16 0 1.12 1.23 0.87 o 3 16 0 0.15 0.25 0.80 o 4 16 0 0.39 -0.14 0.87 o 1 17 0 3.84 4.47 1.07 o 2 17 0 0.06 -0.41 0.78 o -10 1 1 35.97 31.31 1.69 o -9 1 1 7.74 6.01 0.72 o -8 1 1 9.46 10.86 0.80 o -7 1 1 26.75 49.53 2.17 o -6 1 1 9.79 1.74 0.29 o -5 1 1 142.36 254.14 8.70 o -4 1 1 279.75 446.17 15.00 o -3 1 1 1392.92 1206.70 40.40 o -2 1 1 498.22 628.51 23.20 o -1 1 1 2813.06 2491.03 92.58 o 0 1 1 272.27 211.55 9.21 o 1 1 1 213.15 260.05 8.76 o 2 1 1 343.42 423.79 16.04 o 3 1 1 147.45 63.53 2.50 o 4 1 1 414.38 555.36 18.63 o 5 1 1 20.95 31.99 1.58 o 6 1 1 0.54 1.38 0.32 o 7 1 1 4.71 7.29 0.46 o 8 1 1 10.62 12.80 1.18 o 9 1 1 12.21 9.03 0.83 o -10 2 1 20.02 20.08 1.24 o -9 2 1 125.25 108.75 4.44 o -8 2 1 161.31 148.41 5.88 o -7 2 1 20.42 17.41 0.99 o -6 2 1 1.87 -0.01 0.20 o -5 2 1 343.45 359.41 12.19 o -4 2 1 0.59 2.45 0.26 o -3 2 1 477.72 574.01 21.34 o -2 2 1 1.92 0.05 0.06 o -1 2 1 755.39 649.19 21.71 o 0 2 1 16.65 7.98 0.51 o 1 2 1 1158.39 1139.57 38.15 o 2 2 1 60.63 72.80 2.54 o 3 2 1 290.45 265.89 9.04 o 4 2 1 0.15 0.65 0.17 o 5 2 1 37.12 43.56 2.45 o 6 2 1 101.13 103.08 4.05 o 7 2 1 13.81 17.11 1.80 o 8 2 1 7.31 9.48 0.76 o 9 2 1 1.25 0.66 0.56 o -10 3 1 21.37 18.64 1.06 o -9 3 1 2.47 4.78 0.59 o -8 3 1 84.66 81.43 3.34 o -7 3 1 1.41 3.17 0.42 o -6 3 1 11.49 12.75 0.70 o -5 3 1 527.21 449.89 15.19 o -4 3 1 1892.15 2291.61 76.72 o -3 3 1 27.93 29.31 1.08 o -2 3 1 4024.71 4022.45 171.18 o -1 3 1 2988.60 2939.10 109.24 o 0 3 1 12993.74 13037.74 490.81 o 1 3 1 117.64 56.59 2.56 o 2 3 1 203.74 200.24 6.78 o 3 3 1 141.39 65.18 2.30 o 4 3 1 45.05 19.86 0.80 o 5 3 1 38.81 36.34 1.30 o 6 3 1 1.09 0.07 0.25 o 7 3 1 267.65 287.31 12.79 o 8 3 1 13.61 18.10 1.35 o 9 3 1 34.87 26.77 1.42 o -10 4 1 5.48 5.14 0.71 o -9 4 1 0.37 0.46 0.40 o -8 4 1 4.84 4.73 0.50 o -7 4 1 11.31 11.57 0.69 o -6 4 1 47.75 68.73 2.77 o -5 4 1 83.69 90.90 3.16 o -4 4 1 365.00 301.59 10.17 o -3 4 1 193.50 278.27 9.41 o -2 4 1 50.89 39.78 2.55 o -1 4 1 209.47 135.10 4.57 o 0 4 1 16835.22 16666.25 627.42 o 1 4 1 1301.90 1332.89 57.77 o 2 4 1 62.91 34.42 1.27 o 3 4 1 316.08 309.45 10.42 o 4 4 1 508.78 533.93 17.96 o 5 4 1 0.01 0.05 0.16 o 6 4 1 238.34 232.55 8.78 o 7 4 1 45.07 49.38 2.47 o 8 4 1 48.23 45.95 2.35 o 9 4 1 17.74 17.91 1.10 o -10 5 1 3.36 2.00 0.44 o -9 5 1 4.16 5.53 0.64 o -8 5 1 11.23 8.25 0.72 o -7 5 1 31.76 32.08 1.48 o -6 5 1 0.19 0.14 0.27 o -5 5 1 10.22 14.34 0.97 o -4 5 1 4.61 1.00 0.27 o -3 5 1 105.54 96.76 4.35 o -2 5 1 160.25 213.62 8.15 o -1 5 1 87.07 129.06 4.39 o 0 5 1 1604.63 1762.35 66.47 o 1 5 1 49.70 17.21 1.05 o 2 5 1 936.17 948.56 31.77 o 3 5 1 15.24 43.48 1.57 o 4 5 1 514.93 418.77 14.13 o 5 5 1 260.10 277.21 9.51 o 6 5 1 15.94 14.57 0.86 o 7 5 1 6.50 8.20 0.68 o 8 5 1 16.20 11.54 0.93 o 9 5 1 4.78 6.78 1.02 o -10 6 1 1.56 1.85 0.48 o -9 6 1 8.82 5.80 0.75 o -8 6 1 0.33 1.09 0.43 o -7 6 1 26.06 31.10 1.79 o -6 6 1 61.89 51.31 2.61 o -5 6 1 0.13 0.73 0.33 o -4 6 1 78.46 123.17 4.22 o -3 6 1 112.05 58.57 2.07 o -2 6 1 426.69 410.01 15.52 o -1 6 1 193.01 83.71 3.46 o 0 6 1 13.66 57.39 2.29 o 1 6 1 29.05 18.80 1.74 o 2 6 1 205.97 284.27 10.81 o 3 6 1 145.07 165.28 5.65 o 4 6 1 48.35 67.38 2.66 o 5 6 1 42.64 53.44 2.28 o 6 6 1 41.27 38.42 2.15 o 7 6 1 7.08 5.36 1.20 o 8 6 1 16.39 14.48 0.96 o 9 6 1 34.64 41.16 2.40 o -9 7 1 0.20 -0.13 0.40 o -8 7 1 3.68 4.94 0.71 o -7 7 1 55.09 51.83 2.58 o -6 7 1 1.83 1.44 0.38 o -5 7 1 168.63 158.19 5.41 o -4 7 1 148.35 151.05 5.15 o -3 7 1 52.32 59.96 3.90 o -2 7 1 43.49 46.37 3.46 o -1 7 1 40.52 28.69 1.62 o 0 7 1 310.83 254.26 11.41 o 1 7 1 214.20 240.47 9.18 o 2 7 1 27.74 31.73 1.35 o 3 7 1 16.66 23.01 1.29 o 4 7 1 13.79 7.90 0.46 o 5 7 1 160.89 182.26 7.22 o 6 7 1 193.91 206.25 9.39 o 7 7 1 0.00 0.06 0.34 o 8 7 1 6.83 5.68 0.73 o 9 7 1 1.02 0.99 0.75 o -9 8 1 7.91 6.14 0.95 o -8 8 1 10.16 8.32 1.23 o -7 8 1 0.79 0.88 0.56 o -6 8 1 47.10 41.01 2.10 o -5 8 1 0.10 0.37 0.12 o -4 8 1 39.20 54.64 2.25 o -3 8 1 0.01 7.04 1.41 o -2 8 1 5.11 3.50 0.27 o -1 8 1 29.57 78.37 3.11 o 0 8 1 492.63 360.55 16.07 o 1 8 1 2035.60 2001.78 75.57 o 2 8 1 659.16 783.83 29.72 o 3 8 1 150.49 189.77 7.44 o 4 8 1 2.82 2.90 0.31 o 5 8 1 587.56 615.68 23.51 o 6 8 1 217.94 219.11 9.89 o 7 8 1 9.16 7.53 0.74 o 8 8 1 0.74 1.81 0.54 o -9 9 1 0.86 1.14 0.55 o -8 9 1 43.38 47.21 2.48 o -7 9 1 60.33 62.53 2.80 o -6 9 1 1.28 1.88 0.47 o -5 9 1 50.01 54.97 3.35 o -4 9 1 22.79 24.08 0.90 o -3 9 1 232.85 252.19 8.57 o -2 9 1 122.29 110.64 3.87 o -1 9 1 5.27 4.34 0.37 o 0 9 1 7.11 9.30 0.63 o 1 9 1 51.85 47.60 2.88 o 2 9 1 51.81 56.16 5.66 o 3 9 1 23.46 21.44 1.13 o 4 9 1 3.81 3.16 0.36 o 5 9 1 10.37 10.18 0.67 o 6 9 1 16.16 17.58 1.13 o 7 9 1 1.16 2.48 0.66 o 8 9 1 0.14 -0.23 0.56 o -8 10 1 20.16 27.39 1.78 o -7 10 1 34.93 43.64 2.66 o -6 10 1 75.62 76.07 3.38 o -5 10 1 12.06 8.19 0.77 o -4 10 1 4.24 3.81 0.29 o -3 10 1 70.44 88.41 2.86 o -2 10 1 10.75 14.55 0.64 o -1 10 1 13.17 27.28 1.27 o 0 10 1 53.20 85.06 4.08 o 1 10 1 110.84 100.71 4.66 o 2 10 1 95.59 122.93 5.36 o 3 10 1 6.67 11.08 0.68 o 4 10 1 45.98 43.45 1.93 o 5 10 1 12.63 11.03 0.70 o 6 10 1 6.90 7.49 0.75 o 7 10 1 12.01 7.45 0.96 o 8 10 1 1.61 4.85 0.71 o -8 11 1 2.93 3.21 0.63 o -7 11 1 229.10 227.30 10.26 o -6 11 1 19.07 27.57 2.49 o -5 11 1 46.75 40.09 2.70 o -4 11 1 4.83 6.47 0.48 o -3 11 1 32.59 41.84 1.78 o -2 11 1 0.20 0.06 0.20 o -1 11 1 1.70 2.18 0.24 o 0 11 1 0.98 0.38 0.27 o 1 11 1 18.80 25.55 1.43 o 2 11 1 12.25 17.10 1.01 o 3 11 1 17.16 17.04 1.30 o 4 11 1 5.75 6.91 0.52 o 5 11 1 12.87 13.01 0.77 o 6 11 1 48.98 46.10 4.39 o 7 11 1 0.18 0.14 0.55 o -7 12 1 0.07 1.40 0.69 o -6 12 1 2.48 6.11 0.73 o -5 12 1 0.91 0.86 0.24 o -4 12 1 35.23 32.78 1.52 o -3 12 1 10.46 9.81 0.61 o -2 12 1 36.64 39.35 2.06 o -1 12 1 0.21 0.18 0.24 o 0 12 1 1.13 2.09 0.34 o 1 12 1 90.26 88.74 4.29 o 2 12 1 0.07 -0.36 0.24 o 3 12 1 0.21 0.14 0.39 o 4 12 1 17.32 14.96 1.23 o 5 12 1 47.63 53.13 2.39 o 6 12 1 5.90 5.31 0.65 o 7 12 1 1.78 0.22 0.60 o -7 13 1 0.34 1.17 0.61 o -6 13 1 2.11 2.70 0.66 o -5 13 1 31.51 31.54 1.74 o -4 13 1 43.15 51.58 3.01 o -3 13 1 10.72 9.66 0.76 o -2 13 1 1.57 2.71 0.37 o -1 13 1 2.44 2.81 0.76 o 0 13 1 19.26 21.58 1.26 o 1 13 1 15.37 13.69 1.78 o 2 13 1 10.48 9.34 0.73 o 3 13 1 0.77 0.70 0.26 o 4 13 1 5.26 6.64 0.58 o 5 13 1 0.77 1.08 0.49 o 6 13 1 0.85 1.47 0.56 o -6 14 1 32.16 30.62 3.66 o -5 14 1 4.03 5.40 1.01 o -4 14 1 12.11 10.80 1.90 o -3 14 1 9.24 10.28 0.87 o -2 14 1 0.03 0.24 0.25 o -1 14 1 2.25 1.16 0.36 o 0 14 1 18.21 14.96 1.01 o 1 14 1 3.77 4.11 0.90 o 2 14 1 0.11 -0.06 0.25 o 3 14 1 20.88 21.74 1.53 o 4 14 1 2.64 2.30 0.51 o 5 14 1 9.63 8.22 1.37 o -5 15 1 43.83 46.63 9.53 o -4 15 1 0.00 -0.39 0.72 o -3 15 1 0.05 0.37 0.26 o -2 15 1 18.75 13.89 0.95 o -1 15 1 1.97 1.30 0.36 o 0 15 1 0.57 0.30 0.67 o 1 15 1 14.42 12.07 0.86 o 2 15 1 0.16 -0.07 0.31 o 3 15 1 7.11 6.50 0.69 o 4 15 1 2.17 0.48 0.78 o -4 16 1 0.15 0.19 0.82 o -3 16 1 2.03 2.47 1.23 o -2 16 1 23.81 26.38 1.58 o -1 16 1 25.50 25.82 1.56 o 0 16 1 0.03 -0.38 0.25 o 1 16 1 3.21 2.96 0.47 o 2 16 1 0.05 0.29 0.26 o 3 16 1 2.77 2.51 0.99 o -2 17 1 8.34 4.80 1.11 o -1 17 1 10.88 13.75 0.99 o 0 17 1 1.65 3.07 0.48 o 1 17 1 0.52 -0.48 0.50 o -11 0 2 1.18 -1.10 1.10 o -10 0 2 49.26 39.11 2.76 o -9 0 2 25.59 28.99 2.18 o -8 0 2 0.96 0.93 0.65 o -7 0 2 6.07 0.00 0.39 o -6 0 2 97.04 156.55 8.43 o -5 0 2 1243.06 1292.77 68.11 o -4 0 2 150.15 257.25 13.73 o -3 0 2 715.07 929.45 48.97 o -2 0 2 3257.38 3218.86 232.93 o -1 0 2 1069.54 1353.50 71.17 o 0 0 2 1080.66 1077.98 82.62 o 1 0 2 336.21 506.99 39.02 o 2 0 2 1670.48 1523.39 80.19 o 3 0 2 673.94 592.27 31.32 o 4 0 2 25.42 46.79 2.21 o 5 0 2 98.17 105.47 5.85 o 6 0 2 491.99 483.55 25.85 o 7 0 2 382.65 398.84 21.45 o 8 0 2 36.43 38.03 2.40 o 9 0 2 60.10 50.03 3.13 o -11 1 2 0.35 0.00 0.72 o -10 1 2 1.33 1.15 0.54 o -9 1 2 18.35 14.76 1.01 o -8 1 2 0.54 0.02 0.32 o -7 1 2 18.98 16.98 0.85 o -6 1 2 69.95 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