#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:23:09 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181035 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/15/2211508.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_2211508_Fobs loop_ _publ_author_name 'Li, Qing-Xiang' 'Cai, Li' 'Wang, Xiu-Feng' 'Shen, Yun-Jun' _publ_section_title ; 1,1-Bis(bromomethyl)benzene ; _journal_coeditor_code LH2233 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o5726 _journal_page_last o5727 _journal_volume 62 _journal_year 2006 _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 90.000 _cell_angle_beta 93.846 _cell_angle_gamma 90.000 _cell_length_a 13.0845 _cell_length_b 4.5374 _cell_length_c 15.0746 _exptl_crystal_F_000 504.00 _reflns_d_resolution_high 0.7830 _cod_data_source_file lh2233Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' LI in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 235.42 _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+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -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 2160.29 2609.00 78.56 o 4 0 0 1048.84 1135.47 35.64 o 6 0 0 154.17 186.85 9.32 o 8 0 0 1906.26 2041.61 64.64 o 10 0 0 787.64 818.50 29.95 o 12 0 0 1686.95 1683.71 69.41 o 14 0 0 714.03 714.95 39.05 o 16 0 0 71.90 61.29 20.51 o 1 1 0 11059.89 13713.44 734.03 o 2 1 0 30989.80 32164.97 1837.11 o 3 1 0 5273.23 5468.41 382.40 o 4 1 0 2882.44 3249.36 85.81 o 5 1 0 2233.32 2432.79 61.99 o 6 1 0 31.51 26.28 4.26 o 7 1 0 0.25 1.79 4.31 o 8 1 0 1.72 1.36 5.31 o 9 1 0 742.11 723.87 32.36 o 10 1 0 2118.90 2129.41 53.15 o 11 1 0 1865.13 1870.27 47.97 o 12 1 0 755.42 803.82 24.86 o 13 1 0 130.39 159.67 14.02 o 14 1 0 10.85 6.76 11.59 o 15 1 0 2.47 -13.74 12.21 o 16 1 0 35.92 52.66 14.95 o 1 2 0 18006.46 19557.59 726.67 o 2 2 0 1.76 4.05 2.81 o 3 2 0 783.62 779.96 24.60 o 4 2 0 991.82 932.14 31.64 o 5 2 0 744.32 618.11 114.96 o 6 2 0 59.38 68.62 6.72 o 7 2 0 100.73 108.47 11.78 o 8 2 0 6.91 7.98 6.60 o 9 2 0 960.22 1026.55 29.61 o 10 2 0 7.62 13.49 7.99 o 11 2 0 63.24 56.18 9.64 o 12 2 0 19.53 13.89 9.62 o 13 2 0 585.11 584.17 22.52 o 14 2 0 5.11 -3.21 12.40 o 15 2 0 211.31 205.53 18.53 o 1 3 0 626.80 618.21 30.04 o 2 3 0 991.21 961.33 36.22 o 3 3 0 2517.23 2290.36 56.92 o 4 3 0 1060.55 1006.19 49.18 o 5 3 0 135.06 131.87 10.16 o 6 3 0 40.61 40.31 7.24 o 7 3 0 72.17 54.51 11.91 o 8 3 0 116.70 98.36 20.73 o 9 3 0 52.01 50.58 9.60 o 10 3 0 361.69 354.19 27.86 o 11 3 0 339.01 361.26 23.41 o 12 3 0 131.99 134.79 13.91 o 13 3 0 35.55 82.13 14.61 o 14 3 0 21.67 25.53 16.58 o 1 4 0 0.56 -6.28 7.60 o 2 4 0 526.23 459.04 19.95 o 3 4 0 60.69 89.18 11.41 o 4 4 0 35.11 31.81 8.75 o 5 4 0 26.68 26.19 9.06 o 6 4 0 17.82 27.80 10.49 o 7 4 0 58.54 52.94 11.72 o 8 4 0 73.98 77.17 14.65 o 9 4 0 2.49 10.95 11.47 o 10 4 0 15.23 22.00 12.28 o 11 4 0 3.47 -4.30 12.42 o 12 4 0 47.87 73.07 26.14 o 1 5 0 18.79 27.29 17.96 o 2 5 0 220.97 209.41 20.76 o 3 5 0 88.53 97.39 16.69 o 4 5 0 13.02 10.51 10.96 o 5 5 0 8.60 12.76 11.90 o 6 5 0 0.70 3.41 11.49 o 7 5 0 0.15 -6.01 12.18 o 8 5 0 11.66 1.40 13.07 o -15 0 1 1.98 -13.53 16.12 o -13 0 1 9.97 16.14 14.91 o -11 0 1 854.25 795.63 37.45 o -9 0 1 952.51 872.45 58.54 o -7 0 1 14647.45 16437.73 491.61 o -5 0 1 18955.33 22060.24 658.29 o -3 0 1 4361.29 5168.31 155.41 o -1 0 1 151.22 140.11 5.96 o 1 0 1 5337.42 6032.03 326.14 o 3 0 1 15870.02 18590.07 552.87 o 5 0 1 222.15 223.14 9.79 o 7 0 1 10034.22 11060.52 331.94 o 9 0 1 3557.13 3796.87 117.32 o 11 0 1 256.53 252.12 19.70 o 13 0 1 45.27 50.31 16.06 o 15 0 1 370.50 390.75 63.17 o -16 1 1 24.23 47.43 14.48 o -15 1 1 54.16 47.51 13.40 o -14 1 1 58.31 68.94 12.88 o -13 1 1 0.53 8.34 10.52 o -12 1 1 40.33 48.81 9.01 o -11 1 1 381.62 374.79 15.12 o -10 1 1 1638.77 1541.07 51.47 o -9 1 1 3701.55 3743.26 124.21 o -8 1 1 2487.77 2383.47 57.93 o -7 1 1 958.63 928.03 24.63 o -6 1 1 181.15 212.16 8.73 o -5 1 1 635.08 552.92 22.75 o -4 1 1 6174.84 6961.75 270.28 o -3 1 1 6749.98 8010.02 262.56 o -2 1 1 1538.32 1661.32 49.49 o -1 1 1 616.24 638.58 26.09 o 0 1 1 300.34 292.81 18.95 o 1 1 1 456.17 449.72 13.57 o 2 1 1 386.09 414.49 10.44 o 3 1 1 5407.50 5679.12 150.76 o 4 1 1 12127.47 13070.95 341.53 o 5 1 1 9800.19 10614.24 278.38 o 6 1 1 8910.64 9552.78 202.58 o 7 1 1 2215.84 2323.90 51.32 o 8 1 1 1.73 5.23 4.98 o 9 1 1 133.09 131.91 8.43 o 10 1 1 16.02 18.50 6.81 o 11 1 1 386.38 384.13 15.32 o 12 1 1 29.94 35.15 8.67 o 13 1 1 32.62 53.94 15.15 o 14 1 1 71.81 65.89 12.89 o 15 1 1 14.83 3.53 12.60 o 16 1 1 15.51 21.18 14.15 o -15 2 1 0.02 5.87 13.89 o -14 2 1 5.33 -0.97 12.33 o -13 2 1 6.83 5.47 10.50 o -12 2 1 170.51 175.65 17.63 o -11 2 1 33.21 34.05 9.23 o -10 2 1 13.46 11.35 8.06 o -9 2 1 91.03 108.99 10.05 o -8 2 1 1880.04 1826.52 106.25 o -7 2 1 10.26 14.74 5.71 o -6 2 1 9680.12 10115.05 255.99 o -5 2 1 91.10 103.87 11.47 o -4 2 1 5449.67 5435.73 284.03 o -3 2 1 42.43 52.03 4.18 o -2 2 1 431.27 438.06 13.27 o -1 2 1 839.60 835.30 25.19 o 0 2 1 883.76 872.76 43.90 o 1 2 1 25.74 34.65 5.76 o 2 2 1 5605.04 5856.86 155.98 o 3 2 1 128.24 131.00 6.74 o 4 2 1 2301.23 2264.23 105.09 o 5 2 1 23.06 36.68 7.17 o 6 2 1 3421.31 3359.22 95.81 o 7 2 1 12.45 11.84 4.47 o 8 2 1 4071.68 3880.33 113.00 o 9 2 1 161.90 153.05 12.26 o 10 2 1 270.93 296.20 15.81 o 11 2 1 66.20 62.37 9.89 o 12 2 1 0.24 -6.19 9.11 o 13 2 1 16.03 10.62 10.39 o 14 2 1 55.31 71.15 13.91 o 15 2 1 2.29 33.01 13.76 o -14 3 1 3.99 -6.64 12.47 o -13 3 1 0.35 11.84 11.73 o -12 3 1 13.47 21.84 11.38 o -11 3 1 254.02 271.69 16.51 o -10 3 1 304.75 311.08 16.85 o -9 3 1 410.50 395.09 19.17 o -8 3 1 977.53 895.17 54.56 o -7 3 1 224.18 202.99 23.97 o -6 3 1 8.37 10.68 8.22 o -5 3 1 257.11 241.64 13.78 o -4 3 1 1231.87 1142.14 43.97 o -3 3 1 1056.09 1024.98 29.09 o -2 3 1 282.21 288.67 11.50 o -1 3 1 26.73 29.26 6.15 o 0 3 1 220.32 235.54 11.35 o 1 3 1 349.16 344.12 14.36 o 2 3 1 12.25 16.76 5.52 o 3 3 1 1175.29 1045.13 28.49 o 4 3 1 2778.85 2463.22 61.26 o 5 3 1 1985.18 1867.65 72.15 o 6 3 1 1203.03 1114.11 42.67 o 7 3 1 416.67 382.85 22.88 o 8 3 1 4.03 12.20 8.80 o 9 3 1 6.69 8.34 9.05 o 10 3 1 223.29 167.04 22.69 o 11 3 1 3.78 8.65 10.95 o 12 3 1 1.99 5.52 11.87 o 13 3 1 4.60 1.61 15.31 o 14 3 1 6.05 16.01 15.81 o -12 4 1 3.90 -2.76 15.20 o -11 4 1 35.00 43.29 19.34 o -10 4 1 47.02 37.09 12.65 o -9 4 1 34.05 36.72 11.83 o -8 4 1 0.47 -5.98 9.63 o -7 4 1 744.59 657.06 43.50 o -6 4 1 0.79 -5.68 8.08 o -5 4 1 753.08 743.80 37.87 o -4 4 1 21.57 23.79 7.95 o -3 4 1 0.12 0.17 7.19 o -2 4 1 54.45 58.61 8.82 o -1 4 1 0.20 -1.44 6.60 o 0 4 1 110.82 107.45 11.38 o 1 4 1 396.76 356.78 21.43 o 2 4 1 34.74 19.45 6.74 o 3 4 1 496.69 462.76 22.17 o 4 4 1 27.66 35.11 10.08 o 5 4 1 60.76 57.86 11.02 o 6 4 1 66.94 90.55 14.68 o 7 4 1 411.81 434.62 23.03 o 8 4 1 0.22 -3.95 10.75 o 9 4 1 180.76 188.79 17.15 o 10 4 1 0.09 -10.94 11.37 o 11 4 1 0.46 -1.35 12.78 o -8 5 1 28.46 34.26 13.44 o -7 5 1 6.53 19.11 30.68 o -6 5 1 0.46 4.22 19.63 o -5 5 1 40.44 35.93 29.82 o -4 5 1 53.18 61.05 22.01 o -2 5 1 1.81 -4.13 16.68 o -1 5 1 23.48 20.93 17.89 o 0 5 1 12.01 -3.77 16.43 o 1 5 1 11.41 7.77 10.20 o 2 5 1 28.80 13.20 10.91 o 3 5 1 40.20 32.00 11.74 o 4 5 1 75.66 78.27 13.60 o 5 5 1 127.14 105.49 14.74 o 6 5 1 73.09 85.61 14.38 o 7 5 1 1.15 10.70 12.43 o 8 5 1 5.52 -3.30 16.05 o -16 0 2 1.10 -7.87 17.54 o -14 0 2 765.57 670.51 94.07 o -12 0 2 1289.42 1249.14 54.46 o -10 0 2 665.96 629.01 30.67 o -8 0 2 165.96 168.01 11.09 o -6 0 2 6646.99 7190.07 216.24 o -4 0 2 19423.60 22397.36 805.60 o -2 0 2 506.64 671.09 22.53 o 0 0 2 1758.12 1058.01 60.33 o 2 0 2 32831.46 36382.69 1942.64 o 4 0 2 100.13 103.74 5.50 o 6 0 2 477.77 498.03 18.06 o 8 0 2 3460.55 3644.55 111.89 o 10 0 2 3274.93 3669.39 114.16 o 12 0 2 404.78 467.51 28.50 o 14 0 2 74.63 50.75 27.64 o 16 0 2 15.82 23.07 24.84 o -16 1 2 208.98 213.60 27.12 o -15 1 2 394.81 356.31 20.34 o -14 1 2 130.23 140.99 14.66 o -13 1 2 33.14 24.41 10.96 o -12 1 2 3.57 -5.34 9.55 o -11 1 2 86.85 89.94 12.74 o -10 1 2 231.40 241.36 11.57 o -9 1 2 194.83 208.14 13.19 o -8 1 2 99.96 96.77 7.10 o -7 1 2 154.10 181.43 11.37 o -6 1 2 435.06 482.36 16.25 o -5 1 2 160.91 194.36 7.86 o -4 1 2 5322.62 6470.05 150.20 o -3 1 2 26274.88 30633.69 856.03 o -2 1 2 5381.80 5901.44 177.71 o -1 1 2 10085.02 10487.17 525.29 o 0 1 2 22616.86 24947.52 1318.89 o 1 1 2 4266.36 4568.35 121.03 o 2 1 2 0.85 0.94 2.84 o 3 1 2 43.96 43.88 4.15 o 4 1 2 302.06 311.11 8.85 o 5 1 2 320.54 337.30 15.40 o 6 1 2 932.36 1014.79 28.97 o 7 1 2 1005.62 917.63 30.66 o 8 1 2 197.15 194.57 8.79 o 9 1 2 9.19 12.21 5.96 o 10 1 2 33.09 37.59 8.65 o 11 1 2 473.22 478.37 17.42 o 12 1 2 712.81 742.08 23.80 o 13 1 2 321.19 364.49 24.19 o 14 1 2 146.05 139.35 14.78 o 15 1 2 23.21 26.81 13.22 o 16 1 2 1.63 8.42 14.28 o -15 2 2 53.85 32.44 14.80 o -14 2 2 14.54 15.67 13.10 o -13 2 2 685.00 681.90 24.72 o -12 2 2 16.37 3.43 9.76 o -11 2 2 763.13 733.63 33.66 o -10 2 2 9.91 9.04 8.03 o -9 2 2 4.53 11.32 7.29 o -8 2 2 112.04 115.55 9.15 o -7 2 2 153.42 158.89 15.99 o -6 2 2 179.73 195.05 19.30 o -5 2 2 11223.89 12282.23 342.30 o -4 2 2 436.26 469.73 22.97 o -3 2 2 4340.88 4323.30 194.91 o -2 2 2 302.58 342.32 16.75 o -1 2 2 1013.82 1008.38 33.63 o 0 2 2 1.48 3.60 3.00 o 1 2 2 9788.87 9992.50 263.79 o 2 2 2 77.50 88.98 6.05 o 3 2 2 1299.13 1255.85 32.29 o 4 2 2 28.68 21.94 4.50 o 5 2 2 5.17 5.71 4.26 o 6 2 2 52.92 54.44 5.77 o 7 2 2 1073.60 1006.03 28.47 o 8 2 2 58.16 44.48 6.80 o 9 2 2 1836.61 1828.91 60.55 o 10 2 2 5.07 14.68 8.73 o 11 2 2 759.92 778.65 27.52 o 12 2 2 0.30 -9.05 9.01 o 13 2 2 0.92 -3.93 9.79 o 14 2 2 6.44 11.37 11.87 o 15 2 2 23.58 29.16 16.74 o -14 3 2 85.05 71.80 14.16 o -13 3 2 26.26 57.28 12.96 o -12 3 2 1.55 -3.12 12.02 o -11 3 2 36.53 26.20 10.89 o -10 3 2 112.44 111.72 12.30 o -9 3 2 67.68 70.83 10.91 o -8 3 2 2.45 1.76 8.14 o -7 3 2 679.23 641.09 23.92 o -6 3 2 47.40 52.32 8.49 o -5 3 2 23.74 13.07 6.62 o -4 3 2 729.08 720.00 34.94 o -3 3 2 2121.17 2000.09 75.87 o -2 3 2 3275.77 3222.28 86.08 o -1 3 2 3493.99 3305.63 89.26 o 0 3 2 2638.04 2666.35 110.88 o 1 3 2 127.28 154.51 9.21 o 2 3 2 3.30 0.61 5.54 o 3 3 2 384.18 354.14 13.26 o 4 3 2 47.68 51.94 6.41 o 5 3 2 14.99 12.23 7.12 o 6 3 2 304.52 318.28 15.81 o 7 3 2 217.60 222.09 13.78 o 8 3 2 76.22 84.12 11.74 o 9 3 2 0.17 2.46 8.90 o 10 3 2 32.62 39.21 11.47 o 11 3 2 128.83 135.12 15.18 o 12 3 2 167.77 193.73 18.22 o 13 3 2 90.24 102.94 16.85 o 14 3 2 11.14 -22.15 14.77 o -12 4 2 118.75 106.62 17.42 o -11 4 2 3.84 16.29 13.76 o -10 4 2 20.70 28.31 12.19 o -9 4 2 27.48 11.86 11.15 o -8 4 2 10.99 14.08 10.19 o -7 4 2 55.14 63.72 11.16 o -6 4 2 330.86 338.57 17.91 o -5 4 2 58.53 49.21 9.63 o -4 4 2 915.97 911.38 31.20 o -3 4 2 25.26 20.30 7.95 o -2 4 2 226.59 209.52 19.98 o -1 4 2 54.36 59.02 7.41 o 0 4 2 835.99 595.15 153.96 o 1 4 2 1.09 1.05 8.28 o 2 4 2 694.36 652.78 27.51 o 3 4 2 2.63 5.28 9.13 o 4 4 2 6.73 6.27 9.54 o 5 4 2 95.81 76.18 12.16 o 6 4 2 6.40 10.98 10.32 o 7 4 2 2.21 8.97 10.84 o 8 4 2 174.35 192.81 16.55 o 9 4 2 2.05 -0.55 11.65 o 10 4 2 251.36 238.98 19.22 o 11 4 2 3.88 0.06 13.21 o -4 5 2 7.75 -26.84 17.89 o -3 5 2 49.24 67.25 21.70 o -2 5 2 184.20 157.48 20.44 o -1 5 2 212.61 224.82 26.53 o 0 5 2 139.57 138.68 19.26 o 1 5 2 17.56 10.12 13.02 o 2 5 2 34.97 27.39 11.49 o 3 5 2 8.42 5.11 11.20 o 4 5 2 44.25 41.20 12.38 o 5 5 2 2.27 5.08 11.62 o 6 5 2 19.56 16.69 12.45 o 7 5 2 4.88 -2.38 12.58 o 8 5 2 9.04 37.27 14.66 o -15 0 3 2.31 -7.59 24.06 o -13 0 3 362.27 343.26 24.88 o -11 0 3 4082.46 3856.33 145.76 o -9 0 3 6879.06 7013.25 212.76 o -7 0 3 3237.60 3415.75 104.98 o -5 0 3 6219.71 6413.21 193.13 o -3 0 3 70.61 78.13 5.14 o -1 0 3 3925.58 4225.43 128.08 o 1 0 3 15708.44 13902.06 515.85 o 3 0 3 55423.25 29632.88 1583.31 o 5 0 3 5147.29 5293.40 159.05 o 7 0 3 35.08 19.08 5.56 o 9 0 3 201.11 179.93 11.93 o 11 0 3 254.29 351.21 46.17 o 13 0 3 2.05 -9.78 15.14 o 15 0 3 50.27 64.98 20.06 o -16 1 3 8.13 1.77 13.95 o -15 1 3 34.13 24.90 12.97 o -14 1 3 69.01 80.45 13.35 o -13 1 3 199.84 196.88 15.09 o -12 1 3 53.38 57.73 11.01 o -11 1 3 40.37 39.33 8.18 o -10 1 3 598.14 601.90 19.49 o -9 1 3 3301.43 3307.97 94.48 o -8 1 3 6384.15 6781.62 196.23 o -7 1 3 8073.80 8623.52 200.47 o -6 1 3 2736.89 2866.75 68.55 o -5 1 3 17.48 31.59 4.14 o -4 1 3 442.93 474.25 15.37 o -3 1 3 202.37 228.75 7.01 o -2 1 3 3.60 6.92 1.92 o -1 1 3 6044.28 6726.61 280.16 o 0 1 3 10812.04 11190.83 342.42 o 1 1 3 11708.59 11793.38 360.58 o 2 1 3 4036.05 4293.07 132.42 o 3 1 3 1.48 4.99 2.55 o 4 1 3 1685.96 1605.54 46.69 o 5 1 3 6490.24 7021.14 149.76 o 6 1 3 3352.87 3525.22 76.48 o 7 1 3 1743.54 1557.10 84.44 o 8 1 3 1114.14 961.08 38.85 o 9 1 3 1.01 -5.40 5.83 o 10 1 3 32.64 40.74 7.62 o 11 1 3 73.56 98.23 9.47 o 12 1 3 211.08 197.82 15.67 o 13 1 3 93.13 123.71 13.68 o 14 1 3 141.92 154.80 15.15 o 15 1 3 67.87 113.10 15.72 o 16 1 3 27.81 30.75 15.47 o -15 2 3 9.57 13.11 14.31 o -14 2 3 18.03 20.25 13.53 o -13 2 3 0.81 -2.19 10.57 o -12 2 3 808.27 837.17 35.67 o -11 2 3 13.35 8.84 8.95 o -10 2 3 2816.02 2827.87 109.53 o -9 2 3 18.80 19.99 7.73 o -8 2 3 363.08 398.38 15.97 o -7 2 3 27.15 24.76 6.43 o -6 2 3 2380.65 2525.29 62.39 o -5 2 3 154.69 180.60 16.02 o -4 2 3 2096.51 2056.19 100.67 o -3 2 3 1019.51 1060.91 50.81 o -2 2 3 874.12 867.96 40.22 o -1 2 3 37.74 38.37 3.63 o 0 2 3 341.25 325.96 12.55 o 1 2 3 0.99 6.02 3.51 o 2 2 3 8790.25 9138.99 241.62 o 3 2 3 16.20 14.19 4.13 o 4 2 3 12322.24 12131.92 284.08 o 5 2 3 0.58 0.72 4.34 o 6 2 3 798.12 689.04 20.33 o 7 2 3 349.70 329.09 14.25 o 8 2 3 672.72 568.72 35.25 o 9 2 3 15.44 13.77 7.26 o 10 2 3 25.06 17.93 6.22 o 11 2 3 26.34 23.72 8.20 o 12 2 3 53.33 51.10 10.33 o 13 2 3 1.50 7.89 11.85 o 14 2 3 0.20 -4.39 15.43 o 15 2 3 0.09 17.17 19.60 o -14 3 3 45.01 38.05 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