#------------------------------------------------------------------------------ #$Date: 2016-04-03 05:02:53 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181215 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/94/2229485.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_2229485_Fobs loop_ _publ_author_name 'Xia, Juan' 'Liu, Xiang' 'Wang, An-Qi' 'Su, Zhong-Xing' _publ_section_title ; 2-(2-{2-[2-(Dibromomethyl)phenoxy]ethoxy}benzyloxy)benzaldehyde ; _journal_coeditor_code RK2257 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o714 _journal_volume 67 _journal_year 2011 _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 108.955 _cell_angle_gamma 90.000 _cell_length_a 12.8670 _cell_length_b 18.0699 _cell_length_c 9.6495 _exptl_crystal_F_000 1040.00 _reflns_d_resolution_high 0.8256 _cod_data_source_file rk2257Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' P21c in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 223.45 _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 20336.40 24805.75 304.35 o 3 0 0 1881.06 1461.68 27.42 o 4 0 0 17676.26 16792.06 182.81 o 5 0 0 28165.85 31229.77 327.93 o 6 0 0 25.64 75.83 19.30 o 7 0 0 3273.26 3558.79 64.57 o 8 0 0 731.94 696.61 34.73 o 9 0 0 537.19 556.78 48.49 o 10 0 0 441.50 481.81 50.36 o 11 0 0 79.77 9.56 65.41 o 12 0 0 2.24 109.19 75.98 o 13 0 0 60.28 90.07 88.05 o 14 0 0 297.97 299.91 107.69 o 2 1 0 5252.60 5281.84 48.20 o 3 1 0 1474.98 1247.73 18.17 o 4 1 0 7960.10 7218.00 63.35 o 5 1 0 27949.64 27497.39 206.49 o 6 1 0 2554.13 1908.17 30.20 o 7 1 0 1536.04 1535.54 40.05 o 8 1 0 185.34 302.96 19.66 o 9 1 0 1829.77 1963.21 50.12 o 10 1 0 1012.24 1123.95 45.77 o 11 1 0 1156.93 1066.20 76.92 o 12 1 0 38.73 38.49 52.80 o 13 1 0 104.39 62.22 60.49 o 14 1 0 1.56 -29.65 61.31 o 0 2 0 3702.07 2687.82 60.54 o 1 2 0 9351.21 9222.92 77.58 o 2 2 0 23.26 24.36 5.51 o 3 2 0 215.74 451.87 12.83 o 4 2 0 3074.61 2464.47 30.04 o 5 2 0 5236.83 4989.47 51.32 o 6 2 0 952.27 1111.35 24.49 o 7 2 0 702.40 648.60 35.15 o 8 2 0 880.32 908.10 38.95 o 9 2 0 34.45 54.40 20.73 o 10 2 0 112.42 82.11 33.49 o 11 2 0 16.14 77.07 48.32 o 12 2 0 70.92 116.57 56.87 o 13 2 0 52.31 -1.91 57.75 o 14 2 0 56.61 47.88 62.44 o 1 3 0 1664.96 1904.53 24.02 o 2 3 0 2389.52 2490.31 27.32 o 3 3 0 1017.29 781.63 16.30 o 4 3 0 670.06 555.63 21.13 o 5 3 0 875.78 663.04 21.81 o 6 3 0 4439.85 4468.26 50.83 o 7 3 0 71.20 52.46 13.84 o 8 3 0 186.73 214.59 19.00 o 9 3 0 15.94 12.59 19.85 o 10 3 0 1015.27 939.91 53.23 o 11 3 0 106.83 109.34 38.35 o 12 3 0 138.25 112.40 59.77 o 13 3 0 22.22 5.97 58.35 o 14 3 0 15.98 53.09 92.08 o 0 4 0 3229.82 3337.98 46.98 o 1 4 0 438.44 682.05 27.40 o 2 4 0 1171.56 1121.02 18.93 o 3 4 0 4597.98 5135.17 49.69 o 4 4 0 269.49 358.84 15.91 o 5 4 0 244.78 262.82 17.85 o 6 4 0 24.03 2.85 14.26 o 7 4 0 3.80 1.34 14.14 o 8 4 0 66.79 57.66 18.91 o 9 4 0 449.60 523.39 29.74 o 10 4 0 168.80 165.61 36.87 o 11 4 0 23.46 10.72 37.43 o 12 4 0 211.38 170.20 58.82 o 13 4 0 6.88 -66.60 56.54 o 14 4 0 0.50 -75.03 59.82 o 1 5 0 1352.93 1021.06 23.48 o 2 5 0 8130.76 8150.04 85.17 o 3 5 0 822.34 648.60 17.60 o 4 5 0 221.10 270.98 14.49 o 5 5 0 22.75 67.59 12.67 o 6 5 0 906.81 974.96 25.51 o 7 5 0 32.05 28.24 15.68 o 8 5 0 74.96 113.95 20.18 o 9 5 0 2.96 -22.56 24.16 o 10 5 0 122.08 152.20 36.68 o 11 5 0 22.88 52.55 37.87 o 12 5 0 6.48 30.50 49.85 o 13 5 0 24.57 21.05 56.59 o 14 5 0 3.95 49.11 65.67 o 0 6 0 1615.60 1206.29 29.58 o 1 6 0 13151.29 13253.57 107.28 o 2 6 0 90.24 126.69 13.50 o 3 6 0 2765.07 2541.33 34.06 o 4 6 0 1931.63 1730.09 29.33 o 5 6 0 1432.12 1443.70 29.73 o 6 6 0 496.75 535.67 22.55 o 7 6 0 284.77 293.84 20.46 o 8 6 0 175.12 186.77 23.69 o 9 6 0 68.11 121.28 28.38 o 10 6 0 97.55 134.21 30.84 o 11 6 0 7.35 -54.05 36.04 o 12 6 0 25.82 -12.51 51.74 o 13 6 0 9.20 -6.89 59.03 o 14 6 0 22.29 96.02 68.39 o 1 7 0 14.32 53.26 11.56 o 2 7 0 87.63 62.10 11.21 o 3 7 0 1935.84 2156.64 32.83 o 4 7 0 2263.43 2091.17 34.09 o 5 7 0 4168.16 3970.49 50.53 o 6 7 0 1317.72 1253.16 37.91 o 7 7 0 914.41 807.19 28.34 o 8 7 0 129.94 212.02 25.13 o 9 7 0 1774.33 2119.87 85.83 o 10 7 0 503.84 570.98 40.02 o 11 7 0 268.75 218.64 43.15 o 12 7 0 28.99 35.39 57.75 o 13 7 0 0.01 22.36 58.60 o 0 8 0 15578.24 13978.45 165.31 o 1 8 0 14925.13 14402.05 185.88 o 2 8 0 4053.71 4037.51 47.63 o 3 8 0 689.61 570.64 25.88 o 4 8 0 6032.51 5904.33 71.79 o 5 8 0 2741.50 2420.87 40.87 o 6 8 0 3797.25 3421.89 49.64 o 7 8 0 124.82 129.36 20.40 o 8 8 0 22.47 33.77 22.29 o 9 8 0 160.26 244.52 32.91 o 10 8 0 0.85 17.68 30.88 o 11 8 0 2.04 11.81 39.12 o 12 8 0 1.67 -5.83 43.42 o 13 8 0 67.63 108.16 62.34 o 1 9 0 27.46 46.38 12.49 o 2 9 0 38.16 47.78 15.71 o 3 9 0 339.59 265.72 17.56 o 4 9 0 4015.78 3728.36 51.46 o 5 9 0 4273.56 3980.33 68.20 o 6 9 0 2338.24 2083.15 40.64 o 7 9 0 200.21 177.52 21.65 o 8 9 0 39.71 114.13 25.12 o 9 9 0 796.71 899.48 45.16 o 10 9 0 752.26 695.27 45.04 o 11 9 0 190.15 177.85 47.27 o 12 9 0 84.04 57.48 49.13 o 13 9 0 5.77 25.08 60.61 o 0 10 0 3189.56 2984.05 61.67 o 1 10 0 4743.96 4468.77 54.39 o 2 10 0 301.53 304.73 18.83 o 3 10 0 1097.98 1159.55 34.67 o 4 10 0 42.75 84.70 16.89 o 5 10 0 1052.52 1029.15 31.35 o 6 10 0 392.50 353.33 24.16 o 7 10 0 708.03 713.10 37.36 o 8 10 0 29.03 37.43 27.45 o 9 10 0 761.31 801.51 58.19 o 10 10 0 1.35 1.30 33.20 o 11 10 0 4.51 -10.93 40.67 o 12 10 0 28.92 -52.66 52.72 o 13 10 0 7.27 -105.66 95.10 o 1 11 0 18.56 24.49 15.27 o 2 11 0 3369.69 3079.40 46.17 o 3 11 0 189.93 135.99 22.98 o 4 11 0 2907.38 2660.73 55.63 o 5 11 0 566.38 511.60 26.61 o 6 11 0 79.37 79.17 23.17 o 7 11 0 283.87 287.80 28.53 o 8 11 0 282.80 308.75 35.60 o 9 11 0 308.30 294.75 36.27 o 10 11 0 203.98 134.66 43.86 o 11 11 0 31.30 66.19 57.52 o 12 11 0 168.87 169.68 65.56 o 0 12 0 412.37 519.20 34.39 o 1 12 0 27.85 54.21 17.08 o 2 12 0 656.42 739.75 33.43 o 3 12 0 134.80 139.83 22.91 o 4 12 0 377.56 372.49 24.46 o 5 12 0 69.70 66.60 20.77 o 6 12 0 22.19 -18.83 20.34 o 7 12 0 890.80 951.02 53.46 o 8 12 0 16.82 13.84 64.69 o 9 12 0 769.61 740.63 57.97 o 10 12 0 13.92 -1.33 42.37 o 11 12 0 65.75 3.48 45.37 o 12 12 0 5.63 -4.22 61.28 o 1 13 0 543.40 529.75 25.87 o 2 13 0 1246.85 1170.13 42.64 o 3 13 0 600.06 578.62 33.13 o 4 13 0 750.08 798.61 37.12 o 5 13 0 266.75 274.80 30.36 o 6 13 0 11.30 -39.55 26.37 o 7 13 0 191.38 177.91 34.20 o 8 13 0 37.46 57.00 39.17 o 9 13 0 14.22 -16.77 39.72 o 10 13 0 3.32 64.68 48.69 o 11 13 0 27.00 -0.77 45.72 o 0 14 0 778.67 829.33 44.78 o 1 14 0 45.82 16.34 25.48 o 2 14 0 70.94 124.34 25.70 o 3 14 0 546.33 561.63 34.06 o 4 14 0 128.23 130.20 28.50 o 5 14 0 68.76 18.58 27.06 o 6 14 0 230.37 258.88 34.79 o 7 14 0 25.31 44.54 36.50 o 8 14 0 202.53 249.72 92.07 o 9 14 0 18.48 37.24 42.93 o 10 14 0 15.14 75.45 47.19 o 11 14 0 4.17 -31.70 47.26 o 1 15 0 675.41 817.10 48.96 o 2 15 0 255.96 296.85 30.69 o 3 15 0 2.96 8.88 25.55 o 4 15 0 102.98 139.50 30.29 o 5 15 0 656.11 637.90 53.68 o 6 15 0 116.14 132.15 32.68 o 7 15 0 3.46 0.57 37.32 o 8 15 0 178.19 205.17 48.06 o 9 15 0 40.11 126.38 56.20 o 10 15 0 126.64 189.75 53.71 o 0 16 0 718.09 802.77 72.73 o 1 16 0 393.94 465.58 44.44 o 2 16 0 66.72 55.70 35.47 o 3 16 0 135.07 161.46 45.32 o 4 16 0 393.15 399.45 46.10 o 5 16 0 219.36 210.79 34.94 o 6 16 0 30.55 -20.97 34.01 o 7 16 0 84.44 83.41 44.68 o 8 16 0 2.15 -61.95 41.30 o 9 16 0 9.85 40.06 47.32 o 10 16 0 1.18 59.05 50.69 o 1 17 0 159.92 58.14 39.92 o 2 17 0 24.86 14.12 37.06 o 3 17 0 43.80 35.72 37.66 o 4 17 0 117.78 107.15 42.41 o 5 17 0 2.35 -29.58 37.62 o 6 17 0 57.05 42.38 45.44 o 7 17 0 14.82 -55.09 52.47 o 8 17 0 36.06 111.46 91.07 o 9 17 0 41.17 68.96 92.08 o 0 18 0 24.60 106.70 87.05 o 1 18 0 103.03 202.35 45.00 o 2 18 0 9.49 -2.44 39.13 o 3 18 0 83.53 33.15 41.54 o 4 18 0 9.93 37.34 42.10 o 5 18 0 46.64 36.21 42.75 o 6 18 0 62.25 -17.95 60.13 o 7 18 0 7.40 -31.40 61.18 o 8 18 0 57.76 2.63 63.95 o 1 19 0 110.45 98.62 43.51 o 2 19 0 4.64 45.51 43.99 o 3 19 0 144.28 81.80 46.37 o 4 19 0 7.91 -42.59 43.09 o 5 19 0 18.34 116.60 46.20 o 6 19 0 1.11 43.10 64.16 o 7 19 0 34.61 22.84 70.07 o 0 20 0 189.49 143.82 85.29 o 1 20 0 90.05 22.91 45.75 o 2 20 0 81.07 74.80 45.91 o 3 20 0 1.97 6.70 56.72 o 4 20 0 74.88 41.39 45.43 o 5 20 0 14.70 9.59 52.12 o 1 21 0 35.08 -17.70 45.95 o 2 21 0 22.65 99.38 49.23 o 3 21 0 51.24 72.00 51.48 o 4 21 0 28.85 -32.89 48.30 o -15 1 1 0.70 22.64 64.40 o -14 1 1 18.48 -20.61 58.74 o -13 1 1 73.34 60.60 57.42 o -12 1 1 34.44 6.40 39.64 o -11 1 1 55.03 109.84 31.72 o -10 1 1 118.81 180.00 28.79 o -9 1 1 42.42 81.83 24.16 o -8 1 1 7.67 4.43 15.84 o -7 1 1 840.05 985.92 22.98 o -6 1 1 39.16 90.24 10.77 o -5 1 1 822.80 931.51 23.51 o -4 1 1 1527.75 1839.59 27.52 o -3 1 1 6249.74 6554.48 61.22 o -2 1 1 943.18 1067.13 36.96 o -1 1 1 783.00 1073.53 18.43 o 0 1 1 258.83 247.90 13.33 o 1 1 1 1.32 11.26 5.32 o 2 1 1 15136.32 18393.22 150.33 o 3 1 1 3581.92 4706.29 56.15 o 4 1 1 83.19 220.54 11.56 o 5 1 1 2943.49 3079.43 37.97 o 6 1 1 327.97 367.66 23.37 o 7 1 1 3.20 -6.98 13.23 o 8 1 1 437.29 551.43 24.49 o 9 1 1 182.48 202.33 34.54 o 10 1 1 26.05 -53.16 44.05 o 11 1 1 15.56 3.53 98.12 o 12 1 1 2.94 -25.46 56.57 o 13 1 1 4.27 61.39 63.33 o 14 1 1 4.37 -37.73 122.02 o -15 2 1 38.43 3.79 65.99 o -14 2 1 55.79 57.23 93.84 o -13 2 1 72.67 105.76 57.91 o -12 2 1 9.93 -31.68 36.76 o -11 2 1 30.66 31.29 29.08 o -10 2 1 4.72 8.08 25.20 o -9 2 1 210.14 134.09 25.88 o -8 2 1 708.34 670.72 27.16 o -7 2 1 4998.13 5119.47 55.55 o -6 2 1 7613.28 7504.32 80.57 o -5 2 1 1804.82 1635.99 29.21 o -4 2 1 39.18 6.27 8.78 o -3 2 1 12196.55 13531.49 114.97 o -2 2 1 25113.54 26002.12 230.22 o -1 2 1 3804.97 3272.65 33.18 o 0 2 1 17596.88 19542.21 180.93 o 1 2 1 6198.90 7410.60 74.98 o 2 2 1 6970.19 6975.88 65.53 o 3 2 1 4457.21 4860.76 52.46 o 4 2 1 3035.95 3662.90 40.30 o 5 2 1 394.03 464.81 17.15 o 6 2 1 2.07 -2.73 11.60 o 7 2 1 8.06 15.03 13.97 o 8 2 1 714.61 806.95 27.66 o 9 2 1 739.16 932.05 50.05 o 10 2 1 4.55 -14.85 44.37 o 11 2 1 0.13 3.52 49.93 o 12 2 1 194.84 266.76 65.82 o 13 2 1 83.78 115.69 66.68 o 14 2 1 72.24 65.93 66.17 o -14 3 1 0.99 -18.34 60.30 o -13 3 1 172.71 168.34 58.91 o -12 3 1 529.86 557.81 67.54 o -11 3 1 1155.12 1400.29 53.47 o -10 3 1 46.53 139.91 29.69 o -9 3 1 2.41 2.57 22.42 o -8 3 1 3343.27 3275.55 67.41 o -7 3 1 2926.97 2567.47 70.72 o -6 3 1 4396.78 4197.99 65.68 o -5 3 1 33.78 115.26 10.80 o -4 3 1 262.59 289.79 16.98 o -3 3 1 1.08 47.50 9.18 o -2 3 1 9878.93 11175.30 120.68 o -1 3 1 370.05 277.26 22.64 o 0 3 1 19799.05 21307.07 172.53 o 1 3 1 84.57 90.15 8.70 o 2 3 1 10436.76 9718.45 85.70 o 3 3 1 31390.29 30445.06 223.69 o 4 3 1 15609.16 14761.95 118.81 o 5 3 1 10247.36 10482.15 103.22 o 6 3 1 46.52 34.41 13.31 o 7 3 1 1641.52 1716.69 33.57 o 8 3 1 1747.40 1695.12 40.04 o 9 3 1 579.37 549.89 61.02 o 10 3 1 144.69 85.18 47.30 o 11 3 1 39.62 112.42 51.41 o 12 3 1 70.48 124.75 59.93 o 13 3 1 7.91 -14.81 59.46 o 14 3 1 9.18 36.62 67.76 o -14 4 1 44.05 -4.91 62.44 o -13 4 1 5.87 -14.67 63.40 o -12 4 1 51.68 115.14 41.89 o -11 4 1 138.31 127.51 41.09 o -10 4 1 217.00 224.39 31.10 o -9 4 1 45.45 5.20 19.85 o -8 4 1 1689.56 1459.06 38.56 o -7 4 1 8918.46 8640.95 107.50 o -6 4 1 7132.42 6446.97 64.97 o -5 4 1 7610.76 7141.37 74.00 o -4 4 1 78.72 58.70 9.96 o -3 4 1 13069.50 12940.09 153.72 o -2 4 1 49930.14 51554.22 459.90 o -1 4 1 38099.21 38186.92 408.48 o 0 4 1 9429.90 9158.69 109.47 o 1 4 1 389.31 597.42 17.83 o 2 4 1 1711.77 1417.88 29.38 o 3 4 1 6006.39 6500.99 60.41 o 4 4 1 14.80 66.19 11.94 o 5 4 1 30.32 22.77 16.09 o 6 4 1 1680.45 1673.22 45.87 o 7 4 1 796.95 883.60 27.07 o 8 4 1 1463.02 1521.56 39.83 o 9 4 1 1188.59 1314.18 46.53 o 10 4 1 202.03 170.37 47.39 o 11 4 1 31.39 42.01 51.25 o 12 4 1 200.45 344.30 67.73 o 13 4 1 188.34 288.29 69.20 o 14 4 1 75.38 78.91 70.62 o -14 5 1 9.26 -45.04 57.85 o -13 5 1 168.11 214.52 64.65 o -12 5 1 563.34 470.95 50.23 o -11 5 1 432.06 581.55 49.44 o -10 5 1 1502.01 1728.58 64.55 o -9 5 1 83.66 126.05 26.18 o -8 5 1 52.06 14.79 20.57 o -7 5 1 2237.07 1926.96 37.14 o -6 5 1 1430.00 1232.08 26.62 o -5 5 1 3138.61 2886.55 38.30 o -4 5 1 388.36 450.82 19.40 o -3 5 1 625.28 810.11 23.37 o -2 5 1 245.72 304.88 16.66 o -1 5 1 7470.39 7155.84 96.84 o 0 5 1 20814.08 21947.15 282.14 o 1 5 1 1339.23 1605.60 22.68 o 2 5 1 16906.76 16251.73 127.70 o 3 5 1 11065.06 9431.63 82.76 o 4 5 1 19699.11 18389.68 166.56 o 5 5 1 2715.53 2357.12 53.61 o 6 5 1 5.03 1.06 13.42 o 7 5 1 755.35 816.03 27.08 o 8 5 1 1514.96 1458.42 40.26 o 9 5 1 1631.69 1419.45 49.50 o 10 5 1 797.02 637.85 50.01 o 11 5 1 260.95 275.22 59.22 o 12 5 1 3.84 -74.25 49.50 o 13 5 1 0.42 9.54 69.44 o -14 6 1 69.13 62.93 67.17 o -13 6 1 15.49 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