#------------------------------------------------------------------------------ #$Date: 2016-04-03 04:05:47 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181140 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/19/2221950.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_2221950_Fobs loop_ _publ_author_name 'Ishizuka, Kentaro' 'Ando, Daisuke' 'Watanabe, Takashi' 'Nakamura, Masaharu' _publ_section_title ; threo-2-(2,6-Dimethoxyphenoxy)-1-(4-ethoxy-3-methoxyphenyl)propane-1,3-diol ; _journal_coeditor_code BX2203 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1389 _journal_page_last o1390 _journal_volume 65 _journal_year 2009 _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 90.0000 _cell_angle_beta 100.954(2) _cell_angle_gamma 90.0000 _cell_length_a 9.929(4) _cell_length_b 28.066(10) _cell_length_c 13.985(5) _exptl_crystal_F_000 1616.00 _cod_data_source_file bx2203Isup2.hkl _cod_data_source_block I loop_ _symmetry_equiv_pos_as_xyz +X,+Y,+Z 1/2-X,1/2+Y,1/2-Z -X,-Y,-Z 1/2+X,1/2-Y,1/2+Z loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_meas _refln_F_squared_sigma _refln_F_squared_calc _refln_observed_status 2 0 0 50841.23 1.66 47479.49 o 4 0 0 12265.56 5.43 13399.28 o 6 0 0 3165.19 32.15 4603.16 o 8 0 0 25188.86 6.66 20505.36 o 10 0 0 1571.33 32.26 1546.27 o 12 0 0 216.38 40.32 295.71 o 2 1 0 234866.24 5.24 242160.54 o 3 1 0 776.18 13.54 906.69 o 4 1 0 15343.78 3.42 13326.99 o 5 1 0 997.93 12.25 1044.84 o 6 1 0 1448.56 27.14 1268.70 o 7 1 0 193.21 18.49 195.93 o 8 1 0 94.67 44.49 9.93 o 9 1 0 161.80 29.92 342.06 o 10 1 0 3671.15 15.44 3799.68 o 11 1 0 43.96 89.49 5.90 o 12 1 0 174.24 24.70 136.62 o 2 2 0 92495.06 4.58 91118.45 o 3 2 0 192.65 12.04 419.88 o 4 2 0 1236.93 7.56 2127.88 o 5 2 0 2289.62 11.22 2546.01 o 6 2 0 554.60 14.21 418.90 o 7 2 0 295.50 8.12 361.00 o 8 2 0 59.14 56.25 63.76 o 9 2 0 109.62 37.21 117.65 o 10 2 0 1316.24 27.35 1035.53 o 11 2 0 109.20 65.45 120.28 o 12 2 0 145.68 20.43 77.06 o 1 3 0 312.23 3.10 412.04 o 2 3 0 23842.45 0.88 25718.22 o 3 3 0 297.22 6.45 392.74 o 4 3 0 2201.49 7.67 2360.22 o 5 3 0 1641.87 11.22 1277.28 o 6 3 0 17.31 173.98 8.47 o 7 3 0 317.55 16.40 315.04 o 8 3 0 6898.96 7.56 6761.57 o 9 3 0 904.20 17.81 797.23 o 10 3 0 1769.88 47.89 2185.96 o 11 3 0 124.99 40.45 100.10 o 12 3 0 647.19 31.14 730.77 o 1 4 0 2719.62 3.35 3664.51 o 2 4 0 31364.41 1.06 31265.16 o 3 4 0 331.24 7.34 188.59 o 4 4 0 22377.17 4.33 21884.73 o 5 4 0 2780.45 4.80 2604.60 o 6 4 0 348.94 9.12 403.29 o 7 4 0 46.92 40.96 30.87 o 8 4 0 8091.00 14.59 7388.54 o 9 4 0 139.24 37.33 109.45 o 10 4 0 336.36 23.14 409.11 o 11 4 0 102.01 16.00 23.37 o 12 4 0 105.06 27.88 92.09 o 1 5 0 1341.02 6.97 1194.44 o 3 5 0 82.99 13.03 104.97 o 4 5 0 64943.43 8.07 53296.86 o 5 5 0 302.41 9.55 320.18 o 6 5 0 2141.84 18.32 2090.33 o 7 5 0 174.50 18.58 178.81 o 8 5 0 260.82 13.03 513.28 o 9 5 0 271.92 13.25 289.95 o 10 5 0 141.37 12.74 90.71 o 11 5 0 164.35 28.94 145.19 o 12 5 0 110.88 36.24 103.99 o 0 6 0 111422.44 3.65 113955.79 o 1 6 0 14737.96 2.53 16168.45 o 2 6 0 9028.80 2.69 9947.59 o 3 6 0 724.15 9.42 488.52 o 4 6 0 3451.56 22.56 2074.96 o 5 6 0 2196.80 6.92 2336.91 o 6 6 0 45.56 26.83 0.39 o 7 6 0 19.27 91.39 0.39 o 8 6 0 1763.16 23.23 1659.88 o 9 6 0 745.29 24.11 998.71 o 10 6 0 398.80 22.85 458.17 o 11 6 0 84.09 64.64 62.99 o 12 6 0 81.36 131.79 0.75 o 1 7 0 62.09 10.37 82.65 o 2 7 0 929.64 3.42 886.52 o 3 7 0 916.88 8.41 909.59 o 4 7 0 292.75 5.71 211.72 o 5 7 0 84.09 8.88 0.17 o 6 7 0 58.68 14.59 9.04 o 7 7 0 114.92 27.14 336.74 o 8 7 0 1320.60 16.97 1132.10 o 9 7 0 1493.05 28.84 1456.81 o 10 7 0 166.93 12.11 191.24 o 11 7 0 127.69 32.49 43.11 o 12 7 0 55.80 204.49 90.71 o 0 8 0 42609.22 1.14 40881.96 o 1 8 0 2508.01 3.61 3469.18 o 2 8 0 290.70 5.48 327.10 o 3 8 0 17.56 37.82 50.00 o 4 8 0 9438.12 2.79 6868.79 o 5 8 0 312.94 10.43 530.86 o 6 8 0 3488.08 4.28 3749.44 o 7 8 0 62.25 33.87 1.39 o 8 8 0 163.07 17.22 490.65 o 9 8 0 141.61 25.81 217.36 o 10 8 0 1588.02 36.12 1755.28 o 11 8 0 380.25 13.47 519.84 o 12 8 0 807.70 59.75 753.05 o 1 9 0 70.39 7.56 40.01 o 2 9 0 37810.80 4.93 37772.86 o 3 9 0 729.54 5.76 705.00 o 4 9 0 94888.64 5.57 81471.32 o 5 9 0 144.00 9.06 126.15 o 6 9 0 21.34 63.68 12.84 o 7 9 0 111.30 20.07 216.65 o 8 9 0 2203.36 36.00 2101.34 o 9 9 0 1703.21 29.27 1785.64 o 10 9 0 577.92 19.18 734.68 o 11 9 0 296.18 39.56 121.86 o 12 9 0 150.55 305.90 1.56 o 0 10 0 29763.15 3.53 27843.14 o 1 10 0 2339.66 3.39 2799.59 o 2 10 0 4595.48 2.22 4694.99 o 3 10 0 269.29 5.38 243.63 o 4 10 0 1771.57 3.61 1570.96 o 5 10 0 577.92 7.62 592.39 o 6 10 0 6325.02 3.88 6722.08 o 7 10 0 108.99 33.18 117.65 o 8 10 0 6312.30 11.76 6592.57 o 9 10 0 286.96 25.20 123.46 o 10 10 0 214.62 22.66 144.03 o 11 10 0 368.64 35.28 176.25 o 12 10 0 202.78 19.71 2.08 o 1 11 0 691.16 9.99 608.90 o 2 11 0 17363.33 3.92 16754.72 o 3 11 0 3060.30 2.99 3376.32 o 4 11 0 24655.28 3.35 22163.12 o 5 11 0 2147.40 5.81 2046.57 o 6 11 0 64.64 19.62 156.41 o 7 11 0 1038.77 21.81 1396.86 o 8 11 0 396.41 15.68 479.00 o 9 11 0 164.87 22.75 273.80 o 10 11 0 119.90 13.32 17.71 o 11 11 0 104.65 62.57 56.31 o 12 11 0 130.19 109.83 5.11 o 0 12 0 7017.41 2.25 7301.97 o 1 12 0 12236.78 3.13 12399.71 o 2 12 0 712.36 5.76 653.61 o 3 12 0 30.03 8.41 35.00 o 4 12 0 3395.39 4.04 2915.29 o 5 12 0 755.15 9.42 903.79 o 6 12 0 11227.52 4.41 11372.11 o 7 12 0 3804.42 14.44 3597.85 o 8 12 0 64.00 29.27 36.73 o 9 12 0 5.11 2097.64 1.17 o 10 12 0 1424.31 34.34 1384.30 o 11 12 0 88.74 80.46 14.99 o 1 13 0 72.59 10.30 117.65 o 2 13 0 2681.17 3.42 2042.22 o 3 13 0 718.78 6.30 967.05 o 4 13 0 715.03 8.07 992.64 o 5 13 0 22.28 39.94 0.26 o 6 13 0 41.47 25.81 2.37 o 7 13 0 83.36 38.69 45.35 o 8 13 0 39.82 27.67 92.09 o 9 13 0 479.61 21.07 445.90 o 10 13 0 654.85 25.00 613.65 o 11 13 0 168.48 24.50 0.56 o 0 14 0 17926.53 3.28 16929.50 o 1 14 0 3566.48 3.31 3652.87 o 2 14 0 61236.45 4.33 52621.63 o 3 14 0 272.25 4.12 338.51 o 4 14 0 1969.58 5.95 2827.66 o 5 14 0 1607.21 7.62 1992.53 o 6 14 0 3347.78 6.55 2784.34 o 7 14 0 3936.31 20.70 3644.16 o 8 14 0 1328.60 25.20 1572.86 o 9 14 0 153.76 69.06 101.55 o 10 14 0 229.52 23.14 118.70 o 11 14 0 265.36 33.76 239.90 o 1 15 0 914.46 12.25 851.08 o 2 15 0 25.10 35.28 27.74 o 3 15 0 314.00 4.88 479.00 o 4 15 0 655.36 23.14 753.05 o 5 15 0 240.87 4.08 293.23 o 6 15 0 2981.16 3.53 3503.26 o 7 15 0 2360.99 22.75 2138.99 o 8 15 0 2772.02 57.91 3218.89 o 9 15 0 312.23 45.97 157.61 o 10 15 0 85.56 64.16 68.05 o 11 15 0 288.32 40.58 92.09 o 0 16 0 25708.92 6.81 21785.22 o 1 16 0 811.68 9.73 616.04 o 2 16 0 5120.83 2.56 4767.78 o 3 16 0 94.87 13.40 191.91 o 4 16 0 3518.86 2.89 2845.59 o 5 16 0 3432.79 4.33 3309.57 o 6 16 0 16.32 45.56 22.68 o 7 16 0 70.39 98.01 4.48 o 8 16 0 479.61 36.72 346.52 o 9 16 0 169.26 31.47 195.93 o 10 16 0 427.25 27.77 498.13 o 11 16 0 236.24 39.82 68.85 o 1 17 0 2299.20 7.45 2197.22 o 2 17 0 332.70 6.92 439.83 o 3 17 0 6.55 96.83 10.39 o 4 17 0 5155.24 2.07 3898.15 o 5 17 0 103.43 19.36 111.98 o 6 17 0 1184.74 5.90 935.89 o 7 17 0 538.70 32.60 566.92 o 8 17 0 2538.14 46.79 2646.50 o 9 17 0 151.54 43.96 1.28 o 10 17 0 219.34 38.56 124.53 o 11 17 0 225.30 34.22 94.41 o 0 18 0 1029.77 12.11 835.72 o 1 18 0 413.72 10.50 511.10 o 2 18 0 6.92 59.91 3.34 o 3 18 0 79.39 19.54 131.61 o 4 18 0 1836.12 36.00 1851.27 o 5 18 0 977.19 19.18 758.33 o 6 18 0 31.70 120.12 0.05 o 7 18 0 479.61 23.91 471.66 o 8 18 0 309.41 32.38 643.81 o 9 18 0 184.42 35.64 2.67 o 10 18 0 77.79 108.37 129.41 o 11 18 0 235.32 21.44 60.72 o 1 19 0 2184.63 7.90 2007.59 o 2 19 0 5481.92 4.16 4055.88 o 3 19 0 1114.89 10.43 1063.58 o 4 19 0 16022.50 9.18 13304.79 o 5 19 0 4363.92 15.37 3429.63 o 6 19 0 9643.24 9.92 9685.47 o 7 19 0 191.55 39.44 29.28 o 8 19 0 208.22 21.44 675.93 o 9 19 0 163.33 48.44 40.01 o 10 19 0 189.06 20.88 2.60 o 0 20 0 3076.92 4.67 2970.09 o 1 20 0 39.82 17.89 31.40 o 2 20 0 108.16 11.29 222.35 o 3 20 0 31.14 31.36 26.74 o 4 20 0 975.94 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23 0 298.25 30.14 261.99 o 9 23 0 139.24 65.93 5.78 o 0 24 0 10863.89 4.67 9971.59 o 1 24 0 504.00 9.73 449.97 o 2 24 0 16.16 64.80 8.47 o 3 24 0 56.70 14.14 8.33 o 4 24 0 2372.66 39.94 2509.74 o 5 24 0 192.38 47.33 185.30 o 6 24 0 960.38 17.81 911.04 o 7 24 0 272.25 22.28 126.69 o 8 24 0 149.82 24.90 248.16 o 9 24 0 374.42 43.96 26.99 o 1 25 0 415.34 16.65 483.22 o 2 25 0 3712.46 6.92 3658.69 o 3 25 0 279.56 26.73 140.02 o 4 25 0 214.04 32.49 301.53 o 5 25 0 129.96 33.52 155.81 o 6 25 0 40.20 83.72 33.32 o 7 25 0 88.55 55.50 71.67 o 8 25 0 794.68 46.65 760.99 o 9 25 0 171.35 28.73 27.74 o 0 26 0 10569.90 13.84 8160.20 o 1 26 0 99.20 21.72 16.33 o 2 26 0 2531.10 7.08 2332.26 o 3 26 0 56.55 52.56 117.13 o 4 26 0 55.65 76.04 5.56 o 5 26 0 141.61 23.72 2.44 o 6 26 0 330.51 25.50 34.44 o 7 26 0 84.27 76.04 0.88 o 8 26 0 369.79 22.75 169.30 o 1 27 0 48.16 31.47 73.31 o 2 27 0 94.67 10.18 2.60 o 3 27 0 281.23 25.20 439.83 o 4 27 0 170.04 17.64 36.73 o 5 27 0 228.92 24.60 210.32 o 6 27 0 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3103.60 12.60 2488.10 o -6 1 1 5342.15 5.43 7492.27 o -5 1 1 205.92 13.47 251.96 o -4 1 1 8328.39 1.99 11157.69 o -3 1 1 9698.31 3.28 11061.36 o -2 1 1 414.12 11.09 730.77 o 2 1 1 191012.70 2.69 194366.75 o 3 1 1 1356.45 6.05 1849.20 o 4 1 1 31453.02 5.15 30613.69 o 5 1 1 3092.47 9.12 3638.35 o 6 1 1 27099.74 4.80 20258.14 o 7 1 1 191.27 14.75 124.00 o 8 1 1 338.56 27.46 688.49 o 9 1 1 2191.18 44.89 2055.29 o 10 1 1 320.05 22.18 467.49 o 11 1 1 122.77 24.50 6.26 o 12 1 1 905.41 34.57 876.53 o -12 2 1 1179.24 35.05 1605.46 o -11 2 1 63.68 41.34 117.65 o -10 2 1 930.86 25.10 872.26 o -9 2 1 124.10 31.81 104.97 o -8 2 1 2209.94 13.91 2519.39 o -7 2 1 330.15 18.23 296.53 o -6 2 1 13803.90 3.88 16119.55 o -5 2 1 3326.98 6.15 3432.45 o -4 2 1 1265.94 17.06 2807.23 o -3 2 1 1821.58 16.97 2127.88 o -2 2 1 10485.76 3.46 7778.06 o 1 2 1 3952.64 1.69 4915.04 o 2 2 1 46725.15 1.46 46044.11 o 3 2 1 1671.17 9.61 2066.20 o 4 2 1 12488.06 3.28 12054.00 o 5 2 1 4880.42 5.90 4784.40 o 6 2 1 34354.62 5.06 34375.24 o 7 2 1 320.05 17.22 536.42 o 8 2 1 90.44 47.75 46.33 o 9 2 1 411.68 30.03 309.94 o 10 2 1 1330.06 24.80 1516.15 o 11 2 1 137.36 13.40 9.63 o 12 2 1 152.28 46.38 92.55 o -12 3 1 219.34 30.14 92.09 o -11 3 1 343.73 27.77 269.83 o -10 3 1 589.03 32.83 494.92 o -9 3 1 577.92 13.18 299.02 o -8 3 1 107.33 20.70 4.69 o -7 3 1 95.06 29.92 160.04 o -6 3 1 2673.92 11.02 2029.20 o -5 3 1 59.44 19.18 99.62 o -4 3 1 13558.27 3.76 13848.42 o -3 3 1 2977.88 5.15 3670.34 o -2 3 1 43110.22 1.39 42979.78 o -1 3 1 450.71 4.62 598.26 o 1 3 1 6890.66 1.51 8622.82 o 2 3 1 15.05 82.26 87.53 o 3 3 1 803.16 12.96 1329.38 o 4 3 1 35520.94 5.62 31863.36 o 5 3 1 250.27 15.60 259.66 o 6 3 1 41652.73 7.90 37195.47 o 7 3 1 950.49 15.92 767.63 o 8 3 1 149.57 28.73 116.61 o 9 3 1 599.27 16.40 493.85 o 10 3 1 156.25 26.94 12.16 o 11 3 1 22.00 256.96 31.13 o 12 3 1 159.52 14.82 38.80 o -12 4 1 532.69 23.91 500.28 o -11 4 1 65.93 50.13 29.02 o -10 4 1 638.07 27.04 1026.26 o -9 4 1 190.44 25.81 84.85 o -8 4 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