#------------------------------------------------------------------------------ #$Date: 2016-04-03 04:13:44 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181152 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/31/2223137.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_2223137_Fobs loop_ _publ_author_name 'Zhou, Feng-yan' _publ_section_title ; 1,2-Bis(bromomethyl)-4,5-dimethoxybenzene ; _journal_coeditor_code JH2086 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2064 _journal_volume 65 _journal_year 2009 _space_group_IT_number 61 _symmetry_space_group_name_Hall '-P 2ac 2ab' _symmetry_space_group_name_H-M 'P b c a' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 8.1252 _cell_length_b 14.6892 _cell_length_c 20.3529 _exptl_crystal_F_000 1264.00 _reflns_d_resolution_high 0.8001 _cod_data_source_file jh2086Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 148 in Pbca' _shelx_refln_list_code 4 _shelx_f_calc_maximum 436.02 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'x, -y-1/2, z-1/2' '-x-1/2, y-1/2, z' 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 12199.96 12927.92 578.40 o 4 0 0 21876.55 27663.25 1233.36 o 6 0 0 601.41 59.18 59.00 o 8 0 0 947.81 1030.07 570.35 o 10 0 0 12.53 75.78 68.36 o 6 1 0 22.05 -14.01 41.63 o 8 1 0 333.95 304.80 61.72 o 10 1 0 39.67 -10.21 47.24 o 0 2 0 17070.37 17839.63 787.07 o 2 2 0 3215.58 3538.46 118.56 o 4 2 0 715.45 768.53 50.89 o 6 2 0 327.40 322.03 117.73 o 8 2 0 440.89 413.82 50.97 o 10 2 0 187.74 60.94 62.72 o 2 3 0 2707.42 2831.32 75.34 o 4 3 0 45647.61 43615.94 1059.31 o 6 3 0 646.33 579.03 58.20 o 8 3 0 3133.25 2577.79 296.24 o 10 3 0 6.10 41.92 65.72 o 0 4 0 11871.78 12872.35 368.29 o 2 4 0 10.64 31.98 13.48 o 4 4 0 3931.64 3883.23 124.15 o 6 4 0 619.12 650.95 46.56 o 8 4 0 2.80 37.73 79.73 o 2 5 0 4677.86 5062.52 129.46 o 4 5 0 23944.80 25151.50 612.30 o 6 5 0 121.42 77.71 45.14 o 8 5 0 903.77 1146.49 146.95 o 0 6 0 64448.38 65915.87 1869.40 o 2 6 0 126.10 97.44 19.71 o 4 6 0 9189.74 9767.92 244.35 o 6 6 0 1.13 97.75 52.69 o 8 6 0 1904.27 2295.88 189.84 o 2 7 0 18580.74 19472.75 471.00 o 4 7 0 141.23 185.81 69.86 o 6 7 0 2421.73 2310.70 135.64 o 8 7 0 3.25 97.30 81.89 o 0 8 0 35424.23 34906.58 996.30 o 2 8 0 197.25 195.92 21.18 o 4 8 0 1152.99 1209.19 66.86 o 6 8 0 2929.37 2893.88 129.58 o 8 8 0 414.55 423.82 91.55 o 2 9 0 7317.96 7617.91 163.31 o 4 9 0 8804.57 8537.12 234.94 o 6 9 0 168.63 162.10 79.45 o 8 9 0 723.81 489.31 152.74 o 0 10 0 3105.73 3028.83 157.63 o 2 10 0 1856.93 1614.11 51.53 o 4 10 0 5.45 6.38 43.83 o 6 10 0 3084.66 3112.80 180.52 o 8 10 0 107.83 -3.01 80.03 o 2 11 0 9361.81 8662.53 186.61 o 4 11 0 4510.22 4614.02 171.86 o 6 11 0 0.57 2.94 59.56 o 8 11 0 261.81 175.55 146.41 o 0 12 0 12279.92 11894.43 356.28 o 2 12 0 479.01 573.23 44.40 o 4 12 0 418.23 459.81 64.52 o 6 12 0 846.54 747.98 86.53 o 2 13 0 5656.94 5491.16 154.18 o 4 13 0 0.24 -26.53 51.87 o 6 13 0 129.40 126.79 73.48 o 0 14 0 213.56 251.56 71.85 o 2 14 0 65.11 58.27 68.68 o 4 14 0 40.49 31.59 57.40 o 6 14 0 7.46 -6.08 76.75 o 2 15 0 1613.17 1685.25 102.42 o 4 15 0 520.65 419.98 78.21 o 0 16 0 237.49 176.27 94.83 o 2 16 0 926.19 922.25 86.67 o 4 16 0 145.78 140.68 73.27 o 2 17 0 391.93 382.00 75.05 o 0 18 0 236.86 123.97 114.74 o 2 18 0 249.61 225.45 84.01 o 1 1 1 1820.20 2033.35 47.70 o 2 1 1 26403.60 29222.57 708.50 o 3 1 1 9548.36 8221.43 839.10 o 4 1 1 881.81 851.70 44.36 o 5 1 1 14470.10 14997.75 484.74 o 6 1 1 50.28 51.64 24.64 o 8 1 1 36.69 11.42 34.95 o 9 1 1 925.16 700.02 42.67 o 10 1 1 294.49 217.64 35.60 o 0 2 1 1178.92 549.08 27.69 o 1 2 1 10264.69 11718.00 247.78 o 2 2 1 14264.24 14858.23 255.23 o 3 2 1 13202.06 14652.81 906.88 o 4 2 1 146.39 127.81 16.53 o 5 2 1 1229.99 1362.97 53.50 o 6 2 1 5933.64 5119.78 290.71 o 7 2 1 65.54 58.23 32.90 o 8 2 1 538.51 404.55 61.97 o 9 2 1 283.86 228.56 35.52 o 10 2 1 11.54 -41.72 41.72 o 1 3 1 940.29 896.48 19.75 o 2 3 1 3541.21 3893.04 92.75 o 3 3 1 3291.62 3227.41 94.86 o 4 3 1 9301.49 8197.40 667.80 o 5 3 1 289.13 217.37 43.44 o 6 3 1 1.78 6.35 24.09 o 7 3 1 3.42 -8.65 24.15 o 8 3 1 128.62 56.39 32.83 o 9 3 1 10.34 -36.44 47.37 o 10 3 1 21.31 7.30 49.53 o 0 4 1 33336.00 33827.70 678.43 o 1 4 1 45445.74 49180.40 826.31 o 2 4 1 9680.73 9749.83 189.40 o 3 4 1 19973.97 21155.77 394.56 o 4 4 1 2.21 39.37 20.28 o 5 4 1 1215.44 1294.30 86.76 o 6 4 1 9463.88 9574.76 231.38 o 7 4 1 272.50 316.16 46.20 o 8 4 1 52.75 62.41 50.06 o 9 4 1 300.71 224.56 51.65 o 1 5 1 25558.88 26038.99 370.17 o 2 5 1 18751.13 19559.07 333.47 o 3 5 1 1857.26 2065.37 38.43 o 4 5 1 184.78 235.84 15.44 o 5 5 1 6123.41 6349.91 127.30 o 6 5 1 10.30 -14.78 23.26 o 7 5 1 533.67 582.83 58.06 o 8 5 1 122.05 116.84 52.82 o 9 5 1 392.54 348.30 54.30 o 0 6 1 9684.93 9450.05 194.39 o 1 6 1 861.00 833.02 19.16 o 2 6 1 1254.07 1259.99 31.01 o 3 6 1 1949.47 1891.97 38.79 o 4 6 1 734.07 758.83 27.80 o 5 6 1 2331.39 2488.33 76.91 o 6 6 1 359.49 339.26 41.94 o 7 6 1 790.38 778.78 97.67 o 8 6 1 199.66 211.57 54.43 o 9 6 1 7.60 -49.22 49.22 o 1 7 1 15.67 19.99 10.16 o 2 7 1 17670.84 18582.91 318.74 o 3 7 1 4402.48 4201.90 90.81 o 4 7 1 979.30 1019.34 42.79 o 5 7 1 4394.64 4628.40 121.15 o 6 7 1 291.84 408.13 52.69 o 7 7 1 1461.57 1664.96 96.46 o 8 7 1 61.45 104.84 58.62 o 9 7 1 175.74 155.66 65.08 o 0 8 1 1895.23 1780.78 47.77 o 1 8 1 2830.59 2845.40 48.26 o 2 8 1 6491.45 6511.81 99.34 o 3 8 1 6694.01 6784.33 124.95 o 4 8 1 688.53 731.27 41.83 o 5 8 1 210.72 156.86 32.09 o 6 8 1 778.02 896.69 53.03 o 7 8 1 335.47 273.12 68.96 o 8 8 1 23.42 6.07 55.69 o 9 8 1 171.35 148.47 57.69 o 1 9 1 3319.47 3138.92 53.35 o 2 9 1 135.88 123.01 16.01 o 3 9 1 3933.02 4110.48 82.80 o 4 9 1 2789.66 2586.85 58.07 o 5 9 1 0.18 19.63 35.60 o 6 9 1 1.08 -33.77 38.63 o 7 9 1 31.28 31.96 47.32 o 8 9 1 466.15 484.72 109.53 o 0 10 1 32.43 44.47 21.08 o 1 10 1 5701.37 5748.17 90.04 o 2 10 1 3106.05 2829.76 51.73 o 3 10 1 3156.12 3162.92 62.54 o 4 10 1 79.03 61.60 32.93 o 5 10 1 28.28 78.42 36.33 o 6 10 1 1179.57 1266.85 61.92 o 7 10 1 145.98 176.25 51.64 o 8 10 1 65.27 27.50 58.58 o 1 11 1 4257.56 4123.00 69.10 o 2 11 1 12.70 28.39 20.84 o 3 11 1 186.14 227.41 23.72 o 4 11 1 2265.50 2269.38 67.00 o 5 11 1 1330.85 1406.75 62.67 o 6 11 1 48.09 48.34 43.25 o 7 11 1 79.84 102.48 51.74 o 8 11 1 142.07 -27.15 141.89 o 0 12 1 5488.31 5337.60 122.04 o 1 12 1 361.22 343.27 24.38 o 2 12 1 5.22 -22.79 22.79 o 3 12 1 1742.44 1627.15 49.80 o 4 12 1 1540.59 1378.28 53.52 o 5 12 1 222.55 152.85 46.67 o 6 12 1 179.63 233.58 68.73 o 7 12 1 936.15 1204.02 76.63 o 1 13 1 1764.39 1712.47 45.99 o 2 13 1 2510.62 2309.97 59.46 o 3 13 1 366.44 329.28 32.35 o 4 13 1 10.61 -31.86 31.86 o 5 13 1 551.49 652.28 54.62 o 6 13 1 86.00 89.87 51.25 o 7 13 1 112.94 159.77 82.25 o 0 14 1 1470.49 1510.86 65.27 o 1 14 1 3.48 15.96 32.03 o 2 14 1 15.08 44.33 30.72 o 3 14 1 1792.89 1733.44 54.80 o 4 14 1 349.06 345.64 42.82 o 5 14 1 302.40 216.51 52.06 o 6 14 1 0.38 64.00 61.73 o 1 15 1 1423.49 1384.52 54.80 o 2 15 1 93.83 95.60 37.92 o 3 15 1 628.65 675.25 44.16 o 4 15 1 628.85 648.54 50.14 o 5 15 1 66.95 48.61 46.54 o 0 16 1 222.02 205.62 78.00 o 1 16 1 62.69 71.13 43.82 o 2 16 1 265.35 271.08 43.62 o 3 16 1 138.89 185.36 45.37 o 4 16 1 0.40 51.92 48.50 o 1 17 1 743.25 737.16 59.16 o 2 17 1 70.39 87.03 49.33 o 3 17 1 255.43 312.34 55.54 o 0 18 1 342.36 396.79 83.10 o 1 18 1 0.70 -23.33 51.22 o 0 0 2 55.84 0.72 15.02 o 2 0 2 10978.97 11271.90 330.28 o 3 0 2 27705.11 27511.16 832.59 o 4 0 2 809.72 778.10 39.69 o 5 0 2 15605.13 15759.62 1132.10 o 8 0 2 227.45 229.38 44.80 o 9 0 2 233.11 245.27 55.54 o 10 0 2 21.09 -24.54 45.84 o 1 1 2 299.23 336.79 12.83 o 2 1 2 11793.86 12293.48 243.94 o 4 1 2 39.27 32.04 14.96 o 5 1 2 16.58 37.95 20.50 o 6 1 2 160.16 60.89 41.74 o 7 1 2 152.39 126.64 37.10 o 8 1 2 11.03 -29.78 29.78 o 9 1 2 278.73 194.68 34.16 o 10 1 2 0.41 -5.57 32.35 o 0 2 2 7779.11 8402.31 263.55 o 1 2 2 6612.66 7009.32 110.97 o 2 2 2 7373.76 7504.25 228.24 o 3 2 2 2304.56 2006.26 85.90 o 4 2 2 38.75 80.64 18.80 o 5 2 2 13442.51 14870.52 673.25 o 6 2 2 305.69 207.04 29.79 o 7 2 2 2273.84 371.63 186.94 o 8 2 2 3.48 -14.83 31.23 o 9 2 2 94.76 0.46 42.55 o 10 2 2 0.04 -52.00 52.00 o 1 3 2 138525.41 140261.84 2377.07 o 2 3 2 1304.45 1452.77 28.49 o 3 3 2 31899.58 35374.18 603.77 o 4 3 2 1257.73 889.15 269.29 o 5 3 2 151.78 106.47 22.83 o 6 3 2 37.36 67.22 25.99 o 7 3 2 20.97 -4.19 27.31 o 8 3 2 242.72 188.65 36.37 o 9 3 2 1034.68 1111.54 331.96 o 0 4 2 500.13 431.92 16.02 o 1 4 2 2762.55 3093.12 55.41 o 2 4 2 3636.65 3955.02 77.40 o 3 4 2 9168.43 9141.89 160.69 o 4 4 2 1080.85 1036.36 37.92 o 5 4 2 13.61 37.26 18.60 o 6 4 2 145.86 186.87 37.61 o 7 4 2 490.90 502.66 75.75 o 8 4 2 21.73 -18.83 41.02 o 9 4 2 3.56 -41.69 52.32 o 1 5 2 18811.58 19468.13 300.71 o 2 5 2 1318.24 1505.05 32.75 o 3 5 2 10611.43 10360.79 181.41 o 4 5 2 1.73 1.65 15.33 o 5 5 2 365.10 295.96 24.83 o 6 5 2 1.33 -25.64 25.64 o 7 5 2 535.61 504.47 48.95 o 8 5 2 24.21 12.78 41.45 o 9 5 2 646.68 652.76 66.92 o 0 6 2 7385.57 7573.12 138.89 o 1 6 2 288.54 223.75 10.06 o 2 6 2 502.68 483.62 16.07 o 3 6 2 13055.96 12640.58 205.76 o 4 6 2 1280.13 1251.40 40.03 o 5 6 2 7038.29 7287.72 176.56 o 6 6 2 744.46 734.30 70.26 o 7 6 2 2777.11 3278.35 183.96 o 8 6 2 7.26 -20.43 43.23 o 9 6 2 166.30 178.55 52.25 o 1 7 2 4403.41 4463.23 64.31 o 2 7 2 989.52 1157.99 25.21 o 3 7 2 506.13 460.60 19.28 o 4 7 2 632.97 588.52 34.06 o 5 7 2 3415.06 3380.60 94.06 o 6 7 2 21.18 22.61 35.55 o 7 7 2 59.08 89.73 42.47 o 8 7 2 100.03 49.84 44.64 o 9 7 2 137.80 101.71 54.72 o 0 8 2 1021.35 1116.52 29.45 o 1 8 2 14411.55 14010.54 190.57 o 2 8 2 1093.84 1105.73 26.88 o 3 8 2 351.61 454.27 26.91 o 4 8 2 0.02 -3.57 23.74 o 5 8 2 4662.45 5013.80 129.82 o 6 8 2 49.14 92.91 39.63 o 7 8 2 1371.66 1574.69 183.04 o 8 8 2 29.24 2.96 48.24 o 9 8 2 3.98 -1.97 71.01 o 1 9 2 10189.56 10082.88 149.30 o 2 9 2 3321.72 3264.81 55.90 o 3 9 2 6133.87 6669.83 123.13 o 4 9 2 1851.02 1728.87 50.62 o 5 9 2 757.32 761.72 44.53 o 6 9 2 167.22 117.41 38.36 o 7 9 2 581.71 597.10 69.33 o 8 9 2 36.45 43.11 49.28 o 0 10 2 4539.93 4238.94 97.98 o 1 10 2 9726.13 9505.13 142.56 o 2 10 2 40.65 22.83 16.42 o 3 10 2 843.88 866.09 34.94 o 4 10 2 13.97 41.12 25.39 o 5 10 2 528.19 549.76 42.82 o 6 10 2 199.97 173.13 43.90 o 7 10 2 19.22 33.46 47.90 o 8 10 2 0.87 28.68 59.73 o 1 11 2 1569.35 1564.31 36.63 o 2 11 2 105.13 118.70 22.07 o 3 11 2 789.31 803.41 34.28 o 4 11 2 196.05 211.95 32.22 o 5 11 2 922.77 882.79 54.80 o 6 11 2 183.75 238.40 47.08 o 7 11 2 8.80 16.02 58.83 o 8 11 2 10.46 -24.75 87.27 o 0 12 2 502.51 571.47 34.56 o 1 12 2 2659.56 2690.34 56.73 o 2 12 2 481.56 466.40 26.94 o 3 12 2 2857.47 2899.16 62.64 o 4 12 2 17.83 36.78 33.91 o 5 12 2 319.43 215.40 45.14 o 6 12 2 388.70 424.29 52.23 o 7 12 2 337.09 434.24 74.35 o 1 13 2 719.37 689.40 30.87 o 2 13 2 614.68 584.02 31.32 o 3 13 2 1012.84 880.18 43.97 o 4 13 2 135.34 102.39 37.45 o 5 13 2 1596.94 1776.32 75.24 o 6 13 2 65.51 46.54 50.63 o 7 13 2 295.27 322.23 153.47 o 0 14 2 813.19 788.04 85.97 o 1 14 2 2171.35 2058.68 57.67 o 2 14 2 14.62 21.98 29.38 o 3 14 2 2.70 77.06 36.37 o 4 14 2 0.68 -6.17 39.11 o 5 14 2 776.87 852.61 66.38 o 6 14 2 1.72 -40.80 50.32 o 1 15 2 452.26 463.60 40.66 o 2 15 2 115.79 70.42 37.37 o 3 15 2 82.31 56.58 38.31 o 4 15 2 157.28 148.24 44.23 o 5 15 2 199.12 217.44 55.67 o 0 16 2 669.56 721.20 91.94 o 1 16 2 1735.34 1897.96 68.10 o 2 16 2 2.99 6.61 41.81 o 3 16 2 1011.67 919.87 58.72 o 4 16 2 265.87 288.10 65.87 o 1 17 2 12.02 6.52 76.59 o 2 17 2 4.21 27.72 49.68 o 3 17 2 8.94 18.68 43.31 o 0 18 2 101.39 69.93 78.93 o 1 18 2 292.12 321.97 58.55 o 1 1 3 18135.09 19738.45 284.24 o 2 1 3 103302.86 107841.43 1788.30 o 3 1 3 19139.28 19703.53 524.56 o 4 1 3 216.68 174.06 23.67 o 5 1 3 4693.43 4902.41 125.26 o 6 1 3 48.75 49.60 20.77 o 7 1 3 655.95 739.58 38.66 o 8 1 3 26.92 -7.23 30.34 o 9 1 3 814.78 644.79 102.23 o 10 1 3 126.36 164.73 57.54 o 0 2 3 1093.10 1082.02 25.88 o 1 2 3 3591.73 3696.18 55.54 o 2 2 3 37710.19 38854.20 603.48 o 3 2 3 925.35 1147.35 29.90 o 4 2 3 576.08 484.58 23.43 o 5 2 3 3097.19 3040.61 155.31 o 6 2 3 6603.70 5946.62 267.43 o 7 2 3 605.37 559.77 34.57 o 8 2 3 3.67 -2.85 31.85 o 9 2 3 16.29 -11.59 37.41 o 10 2 3 171.26 97.51 59.32 o 1 3 3 1188.14 1218.50 23.64 o 2 3 3 9032.34 9798.49 146.53 o 3 3 3 311.53 262.16 14.83 o 4 3 3 509.51 492.77 32.31 o 5 3 3 3.60 -12.44 16.43 o 6 3 3 112.11 81.01 22.68 o 7 3 3 2.20 -25.76 25.76 o 8 3 3 361.59 298.43 51.83 o 9 3 3 54.92 62.65 45.95 o 0 4 3 1042.98 1034.36 72.58 o 1 4 3 18747.11 19203.94 278.12 o 2 4 3 12969.70 13352.08 209.84 o 3 4 3 897.16 686.39 32.99 o 4 4 3 3278.88 3620.98 94.69 o 5 4 3 2165.58 2194.46 160.93 o 6 4 3 10098.93 5942.74 405.88 o 7 4 3 2019.31 2230.71 203.35 o 8 4 3 77.10 -19.42 38.07 o 9 4 3 189.61 141.73 57.60 o 1 5 3 57.51 95.20 7.68 o 2 5 3 14691.12 14721.46 261.25 o 3 5 3 4654.48 4916.73 90.47 o 4 5 3 1573.60 1370.31 54.36 o 5 5 3 403.46 401.65 35.37 o 6 5 3 35.28 11.82 22.23 o 7 5 3 26.15 59.59 39.62 o 8 5 3 412.54 386.16 44.16 o 9 5 3 130.72 18.48 49.91 o 0 6 3 1971.43 1698.60 37.25 o 1 6 3 5657.00 5439.88 71.21 o 2 6 3 1709.45 1874.86 43.04 o 3 6 3 128.55 147.43 14.43 o 4 6 3 3935.28 4027.93 78.73 o 5 6 3 3557.73 3717.07 85.21 o 6 6 3 75.56 85.13 35.27 o 7 6 3 265.25 346.85 39.57 o 8 6 3 26.12 9.65 41.28 o 9 6 3 2.45 17.21 55.76 o 1 7 3 1407.00 1433.83 24.39 o 2 7 3 25198.06 25658.90 398.12 o 3 7 3 6118.60 6197.35 113.34 o 4 7 3 303.14 318.49 26.51 o 5 7 3 2652.19 2799.85 83.11 o 6 7 3 108.08 95.61 38.58 o 7 7 3 236.47 286.24 40.34 o 8 7 3 0.35 -24.20 46.37 o 9 7 3 269.92 279.08 62.82 o 0 8 3 24780.96 24425.57 396.70 o 1 8 3 82.69 130.38 10.58 o 2 8 3 4278.66 4229.52 67.36 o 3 8 3 23.42 15.75 20.44 o 4 8 3 4744.58 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