#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/44/2014478.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_2014478_Fobs loop_ _publ_author_name 'Akitsu, Takashiro' 'Takeuchi, Yuiri' 'Einaga, Yasuaki' _publ_section_title ; Racemic 3,5-dichloro-2-{[(1-phenylethyl)imino]methyl}phenol ; _journal_issue 11 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o801 _journal_page_last o802 _journal_volume 60 _journal_year 2004 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _[local]_cod_data_source_file ga1070Isup2.hkl _[local]_cod_data_source_block I loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_calc _refln_F_squared_meas _refln_F_squared_sigma 4 0 0 4346.55 4323.14 84.30 6 0 0 11371.23 10495.97 123.26 8 0 0 0.52 24.94 11.61 10 0 0 8116.24 8158.47 57.07 12 0 0 2547.72 2797.29 81.89 14 0 0 3330.93 3292.23 124.84 16 0 0 9741.69 9202.86 83.83 18 0 0 1819.96 1891.78 44.79 20 0 0 0.30 -14.90 20.70 22 0 0 143.86 186.59 13.65 24 0 0 26.90 0.24 21.60 3 1 0 3535.04 3813.89 22.88 5 1 0 7493.28 7015.85 118.46 7 1 0 102.87 72.57 6.73 9 1 0 0.41 13.48 8.77 11 1 0 485.19 467.30 18.83 13 1 0 3066.57 3015.81 42.78 15 1 0 1276.92 1218.84 34.30 17 1 0 903.04 805.68 34.96 19 1 0 68.81 73.84 12.03 21 1 0 39.44 23.65 35.73 23 1 0 2.26 15.25 19.92 25 1 0 35.98 17.31 22.79 0 2 0 1420.60 1157.38 20.77 2 2 0 161.33 257.99 10.25 4 2 0 5555.72 5516.30 34.45 6 2 0 4774.36 4647.78 36.21 8 2 0 13.78 -7.17 28.88 10 2 0 44.48 92.36 12.95 12 2 0 497.50 456.94 20.84 14 2 0 65.32 79.21 10.35 16 2 0 71.54 68.65 11.21 18 2 0 14.71 -13.47 18.91 20 2 0 0.05 11.96 14.20 22 2 0 56.83 48.49 14.12 24 2 0 0.75 -21.79 21.79 1 3 0 398.70 353.25 12.16 3 3 0 753.32 801.86 16.47 5 3 0 16.13 10.97 8.06 7 3 0 522.36 601.32 32.98 9 3 0 92.71 126.43 8.40 11 3 0 10.93 6.96 12.61 13 3 0 127.15 106.52 9.62 15 3 0 48.89 65.87 10.35 17 3 0 0.79 -19.48 19.48 19 3 0 6.07 -17.97 28.64 21 3 0 5.51 0.11 19.00 23 3 0 6.05 -33.36 33.36 0 4 0 908.88 1121.98 29.11 2 4 0 1680.01 1680.19 60.92 4 4 0 55.42 50.53 6.17 6 4 0 2137.11 2170.22 39.95 8 4 0 4.75 2.45 13.77 10 4 0 893.29 955.93 63.30 12 4 0 23.92 19.45 16.16 14 4 0 5.65 10.65 17.40 16 4 0 194.40 204.71 13.02 18 4 0 0.00 26.59 19.10 20 4 0 5.68 17.62 18.69 22 4 0 12.71 -19.48 23.76 24 4 0 6.13 16.89 22.37 1 5 0 2317.53 2465.20 32.99 3 5 0 12399.93 12512.40 91.88 5 5 0 7.88 -4.47 28.18 7 5 0 461.55 358.45 18.93 9 5 0 947.79 924.76 27.13 11 5 0 250.72 291.45 16.59 13 5 0 1436.43 1536.66 38.48 15 5 0 51.77 38.93 19.43 17 5 0 38.87 24.43 22.57 19 5 0 359.72 375.91 18.78 21 5 0 0.06 7.40 20.09 23 5 0 63.03 83.05 22.78 0 6 0 3394.31 2887.27 56.38 2 6 0 451.24 359.37 17.80 4 6 0 54.24 12.70 12.64 6 6 0 462.09 485.58 22.42 8 6 0 301.42 380.09 23.01 10 6 0 1700.31 1696.83 39.11 12 6 0 153.27 146.85 15.20 14 6 0 46.90 55.05 11.31 16 6 0 340.00 419.09 36.55 18 6 0 0.43 26.38 19.01 20 6 0 5.81 25.85 19.83 22 6 0 73.37 88.43 16.15 1 7 0 498.20 434.38 34.29 3 7 0 120.87 93.00 9.33 5 7 0 297.65 258.00 14.97 7 7 0 6.31 -12.52 23.73 9 7 0 339.18 304.55 17.07 11 7 0 19.83 31.02 11.72 13 7 0 143.38 106.95 12.59 15 7 0 60.81 -5.08 22.10 17 7 0 7.18 -19.23 19.23 19 7 0 9.79 -13.90 21.28 0 8 0 529.16 426.60 36.34 2 8 0 515.08 604.74 26.66 4 8 0 106.74 122.90 12.63 6 8 0 5.80 4.55 13.85 8 8 0 34.70 -5.54 19.91 10 8 0 30.24 21.65 14.43 12 8 0 8.24 8.16 19.80 14 8 0 34.45 29.76 24.77 16 8 0 14.19 7.08 21.57 18 8 0 55.12 80.66 13.03 1 9 0 15.71 17.63 17.53 3 9 0 37.46 50.68 41.49 5 9 0 44.29 14.15 20.15 7 9 0 3.38 16.07 18.98 9 9 0 0.48 -1.30 19.55 11 9 0 36.21 11.59 19.28 13 9 0 8.06 15.88 19.14 15 9 0 2.02 -21.19 21.19 17 9 0 13.66 1.63 21.56 0 10 0 287.52 308.05 27.21 2 10 0 104.63 112.00 12.69 4 10 0 10.98 31.77 27.50 6 10 0 35.30 54.04 13.04 8 10 0 4.05 19.88 18.39 10 10 0 18.80 2.77 22.10 12 10 0 6.54 -0.86 18.82 14 10 0 1.62 4.15 20.95 1 11 0 0.80 8.32 30.99 3 11 0 39.98 35.66 15.01 5 11 0 0.74 0.97 19.73 7 11 0 1.34 -14.59 21.23 9 11 0 19.98 3.30 21.46 11 11 0 1.50 17.64 21.25 0 12 0 1.29 -31.70 31.70 2 12 0 6.51 27.74 19.74 4 12 0 0.32 6.13 20.67 -25 1 1 4.61 -12.62 30.10 -23 1 1 22.20 12.58 27.96 -21 1 1 460.74 511.22 43.93 -19 1 1 4.26 -6.63 26.66 -17 1 1 335.43 346.49 34.48 -15 1 1 212.01 188.11 16.31 -13 1 1 5.08 13.58 20.01 -11 1 1 282.52 317.29 22.94 -9 1 1 486.19 469.18 16.33 -7 1 1 3020.03 2747.15 47.01 -5 1 1 30192.20 29510.26 765.36 -3 1 1 9314.49 9672.52 49.98 -1 1 1 0.27 2.23 5.84 1 1 1 6147.07 5797.47 34.34 3 1 1 14532.95 14814.03 67.27 5 1 1 2073.05 2255.65 31.59 7 1 1 4534.44 5272.57 72.51 9 1 1 1132.53 1350.41 24.80 11 1 1 3063.60 2787.51 53.78 13 1 1 361.93 330.69 27.11 15 1 1 0.16 -25.89 25.89 17 1 1 133.02 157.96 17.84 19 1 1 37.30 13.69 28.15 21 1 1 1.23 -6.86 18.30 23 1 1 42.56 17.73 30.08 -24 2 1 109.14 145.59 19.28 -22 2 1 19.68 35.89 25.86 -20 2 1 14.17 -19.35 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45.36 3 3 1 422.47 368.68 13.81 5 3 1 6973.76 6478.31 70.56 7 3 1 588.69 528.86 17.76 9 3 1 326.68 198.91 14.81 11 3 1 2295.17 2174.30 52.30 13 3 1 3.80 -23.18 23.18 15 3 1 0.66 8.34 24.15 17 3 1 548.73 567.18 41.51 19 3 1 76.67 83.06 17.94 21 3 1 104.38 145.05 16.66 23 3 1 100.13 114.78 18.84 -24 4 1 92.93 43.25 38.10 -22 4 1 2.47 29.31 27.42 -20 4 1 0.01 -25.11 25.11 -18 4 1 584.42 532.36 42.61 -16 4 1 23.90 47.83 14.68 -14 4 1 836.43 804.30 41.72 -12 4 1 586.20 505.13 31.60 -10 4 1 115.21 84.38 12.19 -8 4 1 1443.17 1519.03 39.71 -6 4 1 17.10 11.08 21.86 -4 4 1 1313.50 1323.96 23.56 -2 4 1 8371.74 7805.58 65.05 0 4 1 1259.03 1337.69 22.47 2 4 1 1462.64 1614.69 24.46 4 4 1 3102.53 3431.93 36.73 6 4 1 131.61 142.10 13.26 8 4 1 1909.77 1943.76 46.33 10 4 1 79.28 25.57 20.69 12 4 1 2.89 -18.21 21.92 14 4 1 1298.33 1258.65 51.50 16 4 1 17.21 17.82 26.71 18 4 1 7.31 -30.15 30.15 20 4 1 102.58 146.96 17.53 22 4 1 19.07 50.77 16.11 -23 5 1 0.02 20.80 29.90 -21 5 1 49.83 26.80 28.87 -19 5 1 115.48 73.72 16.64 -17 5 1 293.01 238.65 20.83 -15 5 1 224.01 182.59 17.80 -13 5 1 23.87 27.91 22.42 -11 5 1 41.50 54.26 13.49 -9 5 1 2.60 22.56 11.55 -7 5 1 457.24 443.85 27.64 -5 5 1 3.93 20.58 10.28 -3 5 1 3738.42 4058.31 59.16 -1 5 1 3912.33 4419.73 48.97 1 5 1 1531.38 1658.90 39.90 3 5 1 22.06 14.18 17.39 5 5 1 74.87 99.76 11.16 7 5 1 607.70 541.30 30.25 9 5 1 75.04 52.02 12.46 11 5 1 112.06 107.85 14.58 13 5 1 9.01 9.36 26.78 15 5 1 220.35 197.97 19.07 17 5 1 4.89 24.68 28.28 19 5 1 0.27 -28.78 28.78 21 5 1 9.11 2.83 27.28 -22 6 1 7.35 -32.70 32.70 -20 6 1 1.38 -0.94 28.99 -18 6 1 3.72 -3.94 27.10 -16 6 1 0.10 -3.40 26.34 -14 6 1 2.29 -26.89 26.89 -12 6 1 19.97 -3.12 27.21 -10 6 1 5.41 -12.33 26.19 -8 6 1 793.87 835.98 39.55 -6 6 1 638.44 642.04 33.45 -4 6 1 576.69 612.57 31.51 -2 6 1 0.39 14.99 13.08 0 6 1 280.38 274.20 26.48 2 6 1 225.10 275.69 24.74 4 6 1 7.55 3.39 17.09 6 6 1 283.95 259.53 19.66 8 6 1 664.22 706.91 38.82 10 6 1 1397.66 1399.40 51.86 12 6 1 77.99 24.15 25.87 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14.55 50.43 15.50 12 8 1 20.05 29.81 27.80 14 8 1 168.34 248.70 19.64 16 8 1 2.74 27.35 16.11 18 8 1 0.08 26.96 29.81 -17 9 1 33.95 46.37 17.89 -15 9 1 20.52 -29.26 29.26 -13 9 1 0.64 16.59 28.55 -11 9 1 68.12 66.81 16.11 -9 9 1 6.24 28.37 15.25 -7 9 1 14.07 -26.59 29.85 -5 9 1 255.91 379.65 37.87 -3 9 1 66.21 49.49 16.34 -1 9 1 43.92 41.54 14.95 1 9 1 78.65 46.58 15.77 3 9 1 1.03 14.91 25.50 5 9 1 5.03 -21.24 27.46 7 9 1 48.50 39.06 15.56 9 9 1 3.14 -20.01 29.17 11 9 1 22.64 0.53 28.67 13 9 1 9.32 17.61 26.44 15 9 1 2.42 -4.35 30.47 -14 10 1 7.94 1.59 30.38 -12 10 1 9.55 -5.95 27.62 -10 10 1 10.24 12.44 27.71 -8 10 1 4.11 5.83 26.76 -6 10 1 15.88 21.94 27.34 -4 10 1 16.70 1.68 30.51 -2 10 1 7.11 1.66 31.11 0 10 1 19.64 10.14 27.32 2 10 1 22.33 3.33 28.33 4 10 1 21.40 20.42 25.73 6 10 1 13.94 1.10 25.13 8 10 1 7.72 -13.74 28.44 10 10 1 5.14 -4.10 27.76 12 10 1 2.58 23.24 16.23 14 10 1 5.02 14.93 30.04 -11 11 1 6.83 36.67 28.19 -9 11 1 23.95 26.43 30.58 -7 11 1 18.85 -10.39 29.26 -5 11 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252.77 288.87 27.05 24 0 2 86.71 46.46 33.47 -25 1 2 11.53 3.60 30.79 -23 1 2 36.49 -16.04 30.93 -21 1 2 178.86 153.57 20.69 -19 1 2 280.84 325.51 26.70 -17 1 2 475.63 439.29 35.71 -15 1 2 352.14 357.98 31.28 -13 1 2 2375.72 2410.20 53.50 -11 1 2 206.73 256.17 15.62 -9 1 2 1552.30 1377.59 40.68 -7 1 2 14405.82 14399.19 424.68 -5 1 2 2213.85 2245.50 73.77 -3 1 2 136.26 142.68 12.07 -1 1 2 1092.62 1005.76 17.02 1 1 2 7456.11 8655.48 49.79 3 1 2 51468.34 51366.17 590.37 5 1 2 173.56 172.97 10.94 7 1 2 742.37 813.51 24.63 9 1 2 9756.88 10097.57 91.73 11 1 2 34.43 46.90 11.69 13 1 2 247.47 229.09 19.37 15 1 2 2014.04 2147.10 61.33 17 1 2 8.64 29.79 14.40 19 1 2 93.26 122.12 17.37 21 1 2 33.95 15.22 28.10 23 1 2 11.47 -5.99 30.13 -26 2 2 0.04 5.22 32.22 -24 2 2 17.51 18.00 31.90 -22 2 2 32.58 30.12 28.81 -20 2 2 391.21 409.85 38.62 -18 2 2 102.57 97.72 15.90 -16 2 2 351.18 353.73 31.69 -14 2 2 471.77 470.11 31.08 -12 2 2 2963.15 3138.50 59.21 -10 2 2 181.53 248.59 17.72 -8 2 2 4261.04 4216.23 127.20 -6 2 2 1401.37 1446.69 58.81 -4 2 2 5738.02 5454.49 143.56 -2 2 2 517.36 472.38 17.84 0 2 2 17456.85 16309.81 174.07 2 2 2 27541.27 28060.79 310.36 4 2 2 1137.26 965.35 18.24 6 2 2 4555.02 5173.51 42.05 8 2 2 4608.55 5085.93 46.38 10 2 2 230.88 256.48 22.78 12 2 2 1935.19 1828.04 50.46 14 2 2 233.31 242.61 19.34 16 2 2 7.93 7.23 13.83 18 2 2 26.48 26.14 27.16 20 2 2 4.47 -20.14 27.28 22 2 2 1.32 28.44 27.25 -25 3 2 14.97 -8.34 33.45 -23 3 2 59.93 40.93 32.75 -21 3 2 59.28 85.14 18.75 -19 3 2 22.08 36.05 27.53 -17 3 2 32.38 26.46 15.15 -15 3 2 37.87 26.55 25.86 -13 3 2 12.01 17.02 21.54 -11 3 2 516.46 553.38 29.00 -9 3 2 355.49 459.29 30.14 -7 3 2 1133.67 1191.00 48.69 -5 3 2 169.67 138.67 8.16 -3 3 2 85.00 82.65 5.64 -1 3 2 1341.35 1279.47 19.33 1 3 2 1.24 2.45 8.80 3 3 2 5820.98 6402.69 43.28 5 3 2 5072.93 5569.65 44.49 7 3 2 2.41 29.58 9.25 9 3 2 232.40 166.48 14.49 11 3 2 6.58 24.13 18.26 13 3 2 17.45 14.17 23.33 15 3 2 6.22 0.27 24.13 17 3 2 6.24 13.63 26.89 19 3 2 5.86 -19.30 26.46 21 3 2 2.85 12.12 29.33 23 3 2 11.03 27.21 30.38 -24 4 2 0.29 -17.05 31.36 -22 4 2 36.43 31.61 17.30 -20 4 2 191.09 224.57 20.97 -18 4 2 6.07 27.69 19.69 -16 4 2 188.77 195.68 17.82 -14 4 2 0.03 16.34 21.85 -12 4 2 74.01 62.94 13.35 -10 4 2 3170.53 3490.17 62.35 -8 4 2 261.44 342.33 23.88 -6 4 2 780.96 821.51 21.52 -4 4 2 2048.95 1998.89 52.67 -2 4 2 1112.54 1184.22 28.39 0 4 2 1264.36 1169.93 24.04 2 4 2 19.70 24.93 6.10 4 4 2 332.06 340.72 15.82 6 4 2 1073.45 1378.88 38.40 8 4 2 480.92 401.38 26.80 10 4 2 4.98 -20.44 20.44 12 4 2 936.76 844.43 41.85 14 4 2 0.02 -2.28 27.71 16 4 2 173.83 195.43 18.69 18 4 2 65.66 33.88 31.67 20 4 2 0.49 -25.87 26.82 22 4 2 57.25 26.25 23.02 -23 5 2 70.00 34.62 31.67 -21 5 2 0.61 -11.21 27.82 -19 5 2 48.23 83.81 19.05 -17 5 2 57.28 64.20 16.27 -15 5 2 193.13 235.74 23.13 -13 5 2 365.85 344.73 34.39 -11 5 2 13.02 -9.80 22.77 -9 5 2 748.10 705.96 35.08 -7 5 2 5970.01 5877.01 77.48 -5 5 2 165.40 232.72 20.49 -3 5 2 255.22 326.41 23.01 -1 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