#------------------------------------------------------------------------------ #$Date: 2016-04-03 04:29:06 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181171 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/50/2225036.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_2225036_Fobs loop_ _publ_author_name 'Shen, Lei' 'Hu, Yong-Hong' 'Yang, Wen-Ge' 'Zhao, Xiao-Lei' 'Yao, Jin-Feng' _publ_section_title ; 1-Bromo-2-(4-methoxyphenoxy)ethane ; _journal_coeditor_code JH2122 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o439 _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 94.540 _cell_angle_gamma 90.000 _cell_length_a 21.1120 _cell_length_b 5.4180 _cell_length_c 8.3230 _exptl_crystal_F_000 464.00 _reflns_d_resolution_high 0.8329 _cod_data_source_file jh2122Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' X in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 229.85 _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 2 0 0 320.56 450.52 20.60 o 3 0 0 884.31 1067.91 31.58 o 4 0 0 1904.68 2085.93 43.87 o 5 0 0 4723.40 4434.36 63.91 o 6 0 0 10259.16 10169.82 89.04 o 7 0 0 6749.72 6786.22 81.04 o 8 0 0 13049.54 12857.77 99.09 o 9 0 0 3406.05 3572.16 69.48 o 10 0 0 4154.40 4222.56 69.25 o 11 0 0 1411.20 1371.35 53.32 o 12 0 0 4158.12 4532.92 72.45 o 13 0 0 1893.40 1856.35 56.11 o 14 0 0 2859.77 3241.81 61.43 o 15 0 0 397.06 514.03 39.11 o 16 0 0 919.34 835.64 47.30 o 17 0 0 197.02 217.46 34.74 o 18 0 0 16.73 31.50 31.50 o 19 0 0 143.89 164.38 35.42 o 20 0 0 395.49 354.74 43.03 o 21 0 0 182.39 171.12 41.01 o 22 0 0 138.11 221.99 41.52 o 23 0 0 106.94 173.50 38.74 o 24 0 0 4.00 20.90 38.04 o 25 0 0 8.04 6.92 37.79 o 1 1 0 25.04 25.76 9.34 o 2 1 0 35.72 34.08 11.52 o 3 1 0 3888.38 3735.80 42.14 o 4 1 0 1769.92 1745.79 38.76 o 5 1 0 8814.74 8505.49 54.36 o 6 1 0 213.01 294.20 20.19 o 7 1 0 60.96 78.40 18.60 o 8 1 0 1158.98 1188.51 32.52 o 9 1 0 868.13 745.43 29.18 o 10 1 0 99.20 80.48 18.64 o 11 1 0 1337.49 1136.99 32.23 o 12 1 0 949.92 879.50 33.21 o 13 1 0 210.20 247.32 26.71 o 14 1 0 44.08 86.45 23.32 o 15 1 0 265.74 314.37 31.04 o 16 1 0 470.52 448.26 37.93 o 17 1 0 708.84 596.43 43.47 o 18 1 0 63.95 100.73 35.48 o 19 1 0 171.87 232.35 40.40 o 20 1 0 229.45 348.30 43.70 o 21 1 0 0.06 33.31 41.41 o 22 1 0 17.40 20.15 44.71 o 23 1 0 5.31 37.60 47.65 o 24 1 0 29.66 92.51 50.86 o 0 2 0 28.74 62.91 14.08 o 1 2 0 330.10 292.04 18.72 o 2 2 0 362.58 361.92 20.74 o 3 2 0 46.01 93.16 16.47 o 4 2 0 57.12 55.78 18.37 o 5 2 0 1542.29 1476.24 35.52 o 6 2 0 686.51 635.85 29.97 o 7 2 0 780.66 980.35 30.90 o 8 2 0 180.61 195.50 23.41 o 9 2 0 227.54 253.38 23.74 o 10 2 0 89.73 111.48 22.57 o 11 2 0 6.84 24.57 21.29 o 12 2 0 88.33 61.76 25.49 o 13 2 0 5.53 19.37 24.38 o 14 2 0 104.99 82.52 27.03 o 15 2 0 40.46 12.48 28.56 o 16 2 0 467.27 415.57 40.15 o 17 2 0 347.46 293.60 41.47 o 18 2 0 20.30 86.09 38.13 o 19 2 0 3.24 2.31 44.20 o 20 2 0 94.85 170.66 51.05 o 21 2 0 3.97 1.35 57.16 o 22 2 0 9.58 17.50 59.81 o 23 2 0 9.46 32.69 66.54 o 24 2 0 8.70 151.13 69.85 o 1 3 0 847.81 859.53 27.32 o 2 3 0 2620.09 2438.46 35.31 o 3 3 0 6280.69 5549.55 46.19 o 4 3 0 5001.21 4497.35 46.50 o 5 3 0 2202.76 2254.93 41.39 o 6 3 0 769.04 896.75 31.35 o 7 3 0 42.32 95.69 23.62 o 8 3 0 66.32 138.43 24.40 o 9 3 0 1277.48 1429.39 38.61 o 10 3 0 2040.39 1880.33 43.59 o 11 3 0 1692.66 1516.38 45.24 o 12 3 0 855.70 795.38 40.86 o 13 3 0 735.22 699.05 40.15 o 14 3 0 32.19 18.39 34.03 o 15 3 0 347.83 463.33 42.35 o 16 3 0 191.30 254.59 41.33 o 17 3 0 400.53 434.01 47.61 o 18 3 0 100.83 93.40 48.97 o 19 3 0 173.36 196.82 57.45 o 20 3 0 76.13 126.12 61.64 o 21 3 0 14.58 18.40 67.81 o 22 3 0 2.24 70.42 74.85 o 0 4 0 728.17 728.51 28.04 o 1 4 0 2207.96 1938.14 36.18 o 2 4 0 890.97 907.02 30.52 o 3 4 0 514.12 482.96 28.96 o 4 4 0 20.04 26.80 23.53 o 5 4 0 1202.37 1144.80 37.23 o 6 4 0 1393.84 1391.84 40.65 o 7 4 0 1903.97 1670.01 45.18 o 8 4 0 912.21 893.69 39.38 o 9 4 0 527.59 534.52 35.98 o 10 4 0 14.86 45.24 31.05 o 11 4 0 7.06 9.06 31.93 o 12 4 0 202.62 210.57 37.90 o 13 4 0 243.17 221.87 40.17 o 14 4 0 445.39 413.47 44.45 o 15 4 0 743.15 697.26 49.87 o 16 4 0 94.27 186.26 46.37 o 17 4 0 11.51 22.72 50.70 o 18 4 0 1.93 22.14 54.09 o 19 4 0 60.10 31.76 56.62 o 1 5 0 48.69 75.27 30.07 o 2 5 0 346.98 351.97 33.30 o 3 5 0 113.39 101.40 31.57 o 4 5 0 6.86 9.26 31.52 o 5 5 0 5.44 3.93 31.96 o 6 5 0 0.00 27.11 33.32 o 7 5 0 17.21 19.90 33.96 o 8 5 0 9.25 38.73 34.93 o 9 5 0 1.06 17.20 35.51 o 10 5 0 16.65 8.07 38.82 o 11 5 0 27.34 85.30 38.49 o 12 5 0 48.86 35.80 39.84 o 13 5 0 164.76 127.10 43.76 o 14 5 0 18.47 11.65 43.89 o 15 5 0 17.47 7.22 45.08 o 16 5 0 6.28 28.68 45.67 o 0 6 0 32.41 1.86 47.54 o 1 6 0 371.43 320.20 48.60 o 2 6 0 405.06 261.78 49.04 o 3 6 0 33.51 96.79 43.80 o 4 6 0 13.21 64.88 43.25 o 5 6 0 10.97 22.50 43.39 o 6 6 0 115.67 170.00 43.65 o 7 6 0 111.59 119.21 43.64 o 8 6 0 254.04 220.81 44.13 o 9 6 0 131.38 124.24 42.38 o -25 1 1 35.94 88.64 35.45 o -24 1 1 18.71 78.71 35.41 o -23 1 1 3.20 4.86 34.17 o -22 1 1 0.97 23.08 31.17 o -21 1 1 83.44 157.02 34.47 o -20 1 1 137.37 115.62 33.63 o -19 1 1 531.57 628.78 37.79 o -18 1 1 279.30 369.57 33.64 o -17 1 1 7.04 42.15 27.15 o -16 1 1 572.72 737.59 34.74 o -15 1 1 0.37 0.00 24.47 o -14 1 1 219.50 279.71 27.56 o -13 1 1 1434.19 1537.89 42.86 o -12 1 1 4269.17 3798.47 58.29 o -11 1 1 1144.11 1305.03 39.44 o -10 1 1 1339.00 1528.18 40.50 o -9 1 1 313.18 432.31 27.62 o -8 1 1 20.19 34.23 19.07 o -7 1 1 2190.23 1982.29 41.63 o -6 1 1 1511.52 1391.46 35.70 o -5 1 1 5552.17 5025.39 44.11 o -4 1 1 9461.98 9112.65 45.02 o -3 1 1 7416.89 7029.39 32.01 o -2 1 1 11839.19 11878.36 32.21 o -1 1 1 9519.20 9483.65 30.59 o 0 1 1 5804.85 5548.47 620.25 o 1 1 1 481.58 458.26 19.57 o 2 1 1 9501.09 9574.96 43.60 o 3 1 1 5323.02 5768.14 39.50 o 4 1 1 8680.42 8562.56 47.65 o 5 1 1 1741.08 1666.81 33.70 o 6 1 1 99.47 93.46 17.88 o 7 1 1 879.50 872.66 32.27 o 8 1 1 2673.77 2810.30 43.14 o 9 1 1 5660.90 5142.86 51.05 o 10 1 1 3752.75 3320.86 45.26 o 11 1 1 171.15 137.49 21.35 o 12 1 1 1131.19 921.90 33.27 o 13 1 1 17.07 6.23 21.94 o 14 1 1 5.47 5.64 20.72 o 15 1 1 347.63 311.06 27.04 o 16 1 1 1467.90 1234.45 39.39 o 17 1 1 443.27 463.63 35.45 o 18 1 1 508.41 603.74 37.56 o 19 1 1 14.99 43.21 32.42 o 20 1 1 15.01 8.10 31.49 o 21 1 1 1.70 18.81 35.68 o 22 1 1 54.54 44.81 39.64 o 23 1 1 54.19 71.64 37.94 o 24 1 1 41.74 32.38 38.47 o -24 2 1 42.99 60.65 38.52 o -23 2 1 66.44 91.65 38.67 o -22 2 1 147.87 172.11 39.36 o -21 2 1 51.71 31.18 38.07 o -20 2 1 2.02 14.13 33.44 o -19 2 1 93.59 88.45 35.49 o -18 2 1 100.56 103.38 35.30 o -17 2 1 759.04 877.62 43.76 o -16 2 1 386.55 367.79 38.12 o -15 2 1 658.55 771.32 40.29 o -14 2 1 944.73 1053.35 42.74 o -13 2 1 335.34 441.45 33.93 o -12 2 1 1.40 16.97 27.05 o -11 2 1 35.61 0.00 26.74 o -10 2 1 1010.84 928.78 37.27 o -9 2 1 2631.48 2266.86 48.88 o -8 2 1 4565.48 3935.76 57.84 o -7 2 1 5760.71 5037.48 62.97 o -6 2 1 752.41 721.46 39.78 o -5 2 1 120.94 187.14 27.60 o -4 2 1 112.71 181.12 26.53 o -3 2 1 2510.75 2789.37 46.41 o -2 2 1 5443.09 5194.05 53.45 o -1 2 1 4911.67 4696.07 47.53 o 0 2 1 6373.29 5915.41 139.92 o 1 2 1 9611.37 9065.00 50.90 o 2 2 1 706.47 695.95 23.93 o 3 2 1 232.20 247.36 19.65 o 4 2 1 2220.69 2092.51 37.16 o 5 2 1 5413.60 4826.09 46.84 o 6 2 1 4522.50 4384.79 47.88 o 7 2 1 5325.57 4902.33 50.24 o 8 2 1 2611.21 2830.89 42.79 o 9 2 1 826.35 973.14 33.89 o 10 2 1 1.80 1.14 22.27 o 11 2 1 607.05 702.91 33.91 o 12 2 1 1548.29 1455.68 43.35 o 13 2 1 2053.72 1857.28 48.86 o 14 2 1 2005.18 1802.71 47.57 o 15 2 1 960.76 849.19 41.11 o 16 2 1 4.73 19.95 30.90 o 17 2 1 65.67 72.86 34.56 o 18 2 1 8.39 22.44 38.07 o 19 2 1 644.28 711.49 51.66 o 20 2 1 336.79 493.84 53.95 o 21 2 1 205.43 338.25 59.03 o 22 2 1 118.03 103.77 60.53 o 23 2 1 35.02 29.38 63.55 o -22 3 1 7.64 80.81 37.26 o -21 3 1 27.56 38.82 38.82 o -20 3 1 2.62 3.70 38.77 o -19 3 1 59.70 155.89 37.70 o -18 3 1 62.56 93.28 38.03 o -17 3 1 271.35 354.20 39.51 o -16 3 1 9.28 36.40 36.40 o -15 3 1 0.45 22.42 34.53 o -14 3 1 48.01 24.72 35.36 o -13 3 1 109.80 105.33 37.94 o -12 3 1 117.05 213.36 38.47 o -11 3 1 513.68 540.96 45.95 o -10 3 1 240.39 379.93 41.78 o -9 3 1 153.35 275.85 42.48 o -8 3 1 0.42 33.72 36.25 o -7 3 1 0.97 16.22 36.47 o -6 3 1 1391.07 1197.78 54.83 o -5 3 1 1405.17 1312.82 51.82 o -4 3 1 64.28 44.75 28.82 o -3 3 1 824.48 751.93 38.49 o -2 3 1 144.71 149.25 25.26 o -1 3 1 1.51 12.16 20.23 o 0 3 1 569.96 697.85 18.43 o 1 3 1 272.94 363.00 22.16 o 2 3 1 1776.58 1959.70 34.76 o 3 3 1 2926.85 2669.06 37.76 o 4 3 1 278.48 354.71 23.15 o 5 3 1 1.88 16.27 19.09 o 6 3 1 10.58 34.85 20.09 o 7 3 1 182.41 232.53 24.62 o 8 3 1 398.50 528.46 30.13 o 9 3 1 463.19 590.83 31.55 o 10 3 1 314.23 299.10 32.18 o 11 3 1 105.72 141.35 30.90 o 12 3 1 21.02 22.23 32.07 o 13 3 1 23.94 13.79 34.62 o 14 3 1 956.34 929.32 48.06 o 15 3 1 120.96 166.96 40.55 o 16 3 1 66.44 20.40 41.84 o 17 3 1 137.37 146.39 45.60 o 18 3 1 13.26 3.89 47.77 o 19 3 1 1.64 69.49 50.95 o 20 3 1 0.12 23.18 60.01 o 21 3 1 18.76 153.75 64.39 o 22 3 1 8.93 21.51 71.73 o -19 4 1 0.44 41.11 41.11 o -18 4 1 2.91 20.44 41.31 o -17 4 1 1.07 8.95 41.66 o -16 4 1 368.70 374.23 48.53 o -15 4 1 439.00 297.57 49.91 o -14 4 1 20.40 11.07 47.29 o -13 4 1 91.05 43.81 51.37 o -12 4 1 56.45 130.95 49.76 o -11 4 1 93.22 161.03 51.92 o -10 4 1 275.02 352.45 55.87 o -9 4 1 462.76 406.07 59.43 o -8 4 1 481.68 441.28 57.39 o -7 4 1 385.87 349.25 49.88 o -6 4 1 464.03 597.31 46.45 o -5 4 1 106.65 95.29 38.38 o -4 4 1 989.08 944.07 42.76 o -3 4 1 184.79 209.85 32.22 o -2 4 1 193.46 253.07 29.45 o -1 4 1 1898.12 1838.16 43.73 o 0 4 1 840.08 944.02 24.37 o 1 4 1 569.91 694.32 31.38 o 2 4 1 2.20 14.31 23.92 o 3 4 1 172.02 206.99 25.86 o 4 4 1 368.09 336.00 28.68 o 5 4 1 447.19 486.06 31.11 o 6 4 1 275.33 262.08 29.54 o 7 4 1 605.80 611.43 34.12 o 8 4 1 250.46 265.29 32.46 o 9 4 1 76.59 110.63 31.71 o 10 4 1 3.49 38.96 32.62 o 11 4 1 0.56 12.19 32.85 o 12 4 1 447.85 419.20 42.74 o 13 4 1 573.82 527.33 46.41 o 14 4 1 5.18 7.78 41.15 o 15 4 1 26.67 24.41 43.57 o 16 4 1 42.09 23.21 50.55 o 17 4 1 6.46 27.89 51.58 o 18 4 1 2.56 44.26 54.04 o 19 4 1 0.57 46.58 58.65 o -16 5 1 11.63 11.45 50.45 o -15 5 1 20.44 49.78 53.86 o -14 5 1 47.56 93.78 60.67 o -13 5 1 180.54 230.63 63.33 o -12 5 1 262.30 343.66 68.29 o -11 5 1 404.41 464.81 69.63 o -10 5 1 283.87 352.90 64.58 o -9 5 1 114.58 225.87 59.09 o -8 5 1 4.23 16.51 53.49 o -7 5 1 314.15 390.26 53.81 o -6 5 1 510.98 626.24 54.15 o -5 5 1 771.83 917.80 54.98 o -4 5 1 1414.91 1524.02 56.43 o -3 5 1 378.67 474.03 44.00 o -2 5 1 6.37 15.65 37.82 o -1 5 1 394.47 366.88 41.99 o 0 5 1 21.06 7.43 32.37 o 1 5 1 1290.90 1256.88 48.23 o 2 5 1 938.34 980.61 43.89 o 3 5 1 1134.74 1034.88 45.48 o 4 5 1 1296.11 1144.29 35.30 o 5 5 1 410.82 372.66 39.87 o 6 5 1 10.41 12.46 35.54 o 7 5 1 103.82 130.48 35.67 o 8 5 1 465.81 483.51 40.54 o 9 5 1 402.53 399.97 41.94 o 10 5 1 569.77 502.50 45.95 o 11 5 1 757.29 688.89 48.13 o 12 5 1 196.27 196.91 43.33 o 13 5 1 31.68 38.53 44.33 o 14 5 1 0.91 14.86 44.01 o 15 5 1 125.22 34.65 48.89 o -9 6 1 78.10 37.43 63.16 o -8 6 1 160.83 103.66 60.85 o -7 6 1 173.89 120.69 59.26 o -6 6 1 82.70 8.02 58.43 o -5 6 1 25.89 28.21 55.24 o -4 6 1 23.25 60.90 54.06 o -3 6 1 182.58 320.94 57.95 o -2 6 1 525.34 538.05 62.90 o -1 6 1 512.01 606.28 63.18 o 0 6 1 270.16 322.31 42.69 o 1 6 1 14.51 2.24 55.45 o 2 6 1 19.11 25.12 52.77 o 3 6 1 3.99 21.20 51.20 o 4 6 1 269.30 275.09 53.45 o 5 6 1 207.96 188.53 51.38 o 6 6 1 87.35 40.14 50.55 o 7 6 1 226.29 147.79 49.79 o 8 6 1 155.25 202.60 46.10 o 9 6 1 0.63 2.78 43.95 o -25 0 2 29.45 86.55 41.86 o -24 0 2 67.52 137.38 43.93 o -23 0 2 74.51 175.56 40.48 o -22 0 2 117.96 195.91 40.55 o -21 0 2 133.78 124.29 36.17 o -20 0 2 6.56 30.27 30.72 o -19 0 2 155.62 161.05 31.83 o -18 0 2 69.40 125.21 28.70 o -17 0 2 1234.22 1152.09 39.19 o -16 0 2 3231.54 2888.51 48.83 o -15 0 2 702.91 648.67 31.31 o -14 0 2 741.69 768.44 32.73 o -13 0 2 243.39 322.92 24.28 o -12 0 2 311.22 342.42 25.42 o -11 0 2 2411.03 2243.56 42.09 o -10 0 2 2408.45 2497.75 42.20 o -9 0 2 4168.58 4156.56 50.34 o -8 0 2 4419.22 4420.92 49.08 o -7 0 2 3733.62 3958.71 43.35 o -6 0 2 3843.80 4068.35 40.46 o -5 0 2 4009.83 3840.38 36.74 o -4 0 2 4300.23 4241.67 35.17 o -3 0 2 52829.13 68472.96 281.41 o -2 0 2 4376.93 4194.84 32.59 o -1 0 2 370.09 371.06 18.02 o 0 0 2 9978.93 10002.90 730.76 o 1 0 2 55.61 54.71 10.48 o 2 0 2 323.67 347.48 15.24 o 3 0 2 5429.85 5500.47 37.01 o 4 0 2 5375.73 5347.85 44.69 o 5 0 2 13913.30 13777.47 64.40 o 6 0 2 6876.52 6272.18 63.30 o 7 0 2 7057.19 7163.06 64.60 o 8 0 2 22.58 28.59 23.21 o 9 0 2 2432.20 2323.44 51.83 o 10 0 2 14.19 39.25 24.27 o 11 0 2 2531.38 2691.18 52.57 o 12 0 2 3856.84 3541.29 58.33 o 13 0 2 1879.56 1820.95 46.66 o 14 0 2 992.38 882.46 37.62 o 15 0 2 281.41 267.31 29.84 o 16 0 2 2.18 13.90 27.92 o 17 0 2 390.87 391.77 37.50 o 18 0 2 165.72 207.06 36.17 o 19 0 2 191.67 259.48 38.79 o 20 0 2 864.03 1027.36 48.20 o 21 0 2 175.19 189.31 42.89 o 22 0 2 39.46 65.69 41.89 o 23 0 2 5.65 42.59 42.59 o 24 0 2 4.16 43.73 43.73 o -24 1 2 3.26 47.57 39.08 o -23 1 2 7.29 0.94 39.11 o -22 1 2 22.52 34.14 37.50 o -21 1 2 11.33 64.71 36.78 o -20 1 2 126.40 118.01 37.03 o -19 1 2 182.80 141.34 35.24 o -18 1 2 38.63 10.58 30.94 o -17 1 2 12.15 36.91 28.20 o -16 1 2 13.75 7.59 25.13 o -15 1 2 55.40 88.95 24.44 o -14 1 2 188.42 227.54 25.74 o -13 1 2 142.35 178.61 22.17 o -12 1 2 735.45 670.78 29.91 o -11 1 2 1544.01 1378.07 33.14 o -10 1 2 164.71 189.51 20.41 o -9 1 2 95.45 141.82 19.50 o -8 1 2 1895.96 1754.82 36.99 o -7 1 2 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