#------------------------------------------------------------------------------ #$Date: 2016-04-03 00:15:04 +0300 (Sun, 03 Apr 2016) $ #$Revision: 180988 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/68/2206805.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_2206805_Fobs loop_ _publ_author_name 'Westmoreland, Ian' 'Miyagi, Lowell' 'Que, Emily L.' _publ_section_title ; 1,5-Dibromo-2,4-bis[(2-bromophenyl)ethynyl]benzene ; _journal_coeditor_code TK6251 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2894 _journal_page_last o2895 _journal_volume 61 _journal_year 2005 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cod_data_source_file tk6251Isup2.hkl _cod_data_source_block I loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_meas _refln_F_sigma _refln_F_calc _refln_observed_status 1 0 -1 26.09 0.90 29.89 o 1 0 1 51.03 1.27 55.75 o 0 1 1 8.86 0.38 8.82 o 0 1 2 22.16 0.60 23.51 o 1 1 0 18.49 0.41 18.98 o 1 1 -1 82.45 1.71 87.85 o 1 1 1 67.13 1.33 71.34 o 1 0 -3 12.84 0.47 13.18 o 1 1 -2 46.70 1.03 51.55 o 0 1 3 60.05 1.34 63.04 o 1 0 3 29.67 0.78 29.21 o 1 1 2 44.11 0.85 46.49 o 1 1 -3 33.89 0.75 35.21 o 2 0 0 150.14 3.68 149.54 o 2 0 -2 168.89 5.37 178.60 o 1 1 3 66.63 1.27 67.21 o 0 1 4 69.57 1.68 72.29 o 0 2 0 65.28 1.68 65.72 o 1 1 -4 16.66 0.45 18.02 o 2 0 2 159.03 3.89 166.33 o 2 1 0 51.16 1.01 50.61 o 2 1 -1 140.26 3.07 147.80 o 0 2 1 63.54 1.43 64.81 o 2 1 1 157.85 3.05 164.49 o 2 1 -2 54.98 1.21 55.31 o 1 0 -5 111.32 2.58 115.24 o 0 2 2 47.47 1.01 46.91 o 1 1 4 124.87 2.34 123.78 o 1 2 0 22.58 0.49 23.32 o 1 2 -1 23.86 0.51 24.82 o 1 2 1 27.53 0.57 29.04 o 2 1 2 62.75 1.18 62.58 o 2 1 -3 176.14 3.85 183.76 o 2 0 -4 27.92 0.77 29.59 o 0 1 5 10.63 0.76 8.17 o 1 2 -2 331.58 6.50 371.63 o 1 0 5 48.88 1.59 48.80 o 0 2 3 54.51 1.23 53.03 o 1 1 -5 55.11 1.21 59.86 o 1 2 2 279.08 5.31 300.07 o 0 0 6 295.27 9.03 306.51 o 1 2 -3 73.51 1.52 73.90 o 2 1 3 126.01 2.36 132.37 o 2 1 -4 92.83 2.04 94.28 o 1 1 5 54.68 1.13 55.49 o 2 0 4 115.91 2.85 119.18 o 1 2 3 195.02 3.88 198.97 o 0 2 4 257.08 5.71 263.02 o 3 0 -1 385.58 9.44 430.80 o 1 2 -4 252.67 5.20 264.08 o 2 2 0 138.78 2.72 140.41 o 2 2 -1 10.02 0.49 9.61 o 1 1 -6 66.89 1.63 70.75 o 2 1 4 69.84 1.29 72.28 o 2 2 1 109.97 2.16 113.23 o 2 2 -2 119.19 2.34 124.42 o 2 1 -5 17.76 0.44 17.76 o 3 0 1 379.46 9.29 400.78 o 1 2 4 320.24 6.10 331.42 o 3 0 -3 12.40 0.60 13.14 o 3 1 -1 46.63 0.90 49.60 o 3 1 0 20.00 0.46 19.69 o 2 2 2 13.84 0.45 7.43 o 2 2 -3 250.21 4.90 262.19 o 2 0 -6 152.49 3.74 160.70 o 0 2 5 101.79 2.26 106.78 o 3 1 -2 72.45 1.60 73.02 o 1 1 6 109.93 2.23 112.84 o 1 0 -7 145.01 3.36 151.97 o 3 1 1 88.85 1.66 92.45 o 1 2 -5 114.51 2.36 117.11 o 3 1 -3 38.28 0.87 38.22 o 2 1 5 59.95 1.16 58.67 o 2 2 3 262.17 5.21 277.81 o 0 1 7 129.86 3.14 131.96 o 2 2 -4 38.59 0.77 37.64 o 2 1 -6 7.30 0.65 5.35 o 0 3 1 59.34 1.26 58.51 o 3 1 2 9.46 0.52 8.31 o 3 0 3 74.07 1.84 72.87 o 1 2 5 9.86 0.81 7.04 o 1 1 -7 48.22 1.20 49.54 o 1 0 7 167.25 5.14 166.17 o 1 3 0 116.56 2.31 118.51 o 1 3 -1 121.32 2.31 127.02 o 0 2 6 92.23 2.06 91.25 o 3 0 -5 215.63 5.28 226.65 o 1 3 1 109.50 2.17 111.35 o 2 0 6 56.09 1.41 53.61 o 1 3 -2 34.58 0.70 37.25 o 1 2 -6 34.78 0.75 36.13 o 3 1 3 43.25 0.82 43.54 o 2 2 4 76.98 1.47 77.28 o 2 2 -5 179.49 3.64 188.23 o 0 3 3 87.70 1.84 87.55 o 1 1 7 19.28 0.60 17.13 o 1 3 2 20.35 0.52 20.87 o 0 0 8 61.94 1.46 63.01 o 3 2 -1 79.53 1.57 82.82 o 3 1 -5 85.03 1.87 85.71 o 1 3 -3 31.44 0.69 31.22 o 2 1 6 33.66 0.69 33.47 o 2 1 -7 133.78 2.72 140.40 o 3 2 -2 15.64 0.46 14.39 o 1 2 6 149.05 3.31 148.69 o 3 2 1 109.78 2.16 110.62 o 1 3 3 115.67 2.29 113.46 o 0 1 8 31.29 0.87 32.07 o 0 3 4 39.65 0.93 39.49 o 3 1 4 81.62 1.53 83.22 o 1 1 -8 24.51 0.77 24.54 o 3 2 -3 25.91 0.62 27.55 o 1 3 -4 44.73 0.93 45.49 o 2 2 5 37.74 0.75 39.81 o 2 3 0 86.15 1.69 89.93 o 2 3 -1 82.39 1.62 84.34 o 0 2 7 146.64 3.26 146.63 o 2 2 -6 84.56 1.72 87.28 o 3 2 2 26.39 0.57 26.03 o 3 0 5 259.18 6.35 268.96 o 2 3 1 43.28 0.87 45.25 o 2 3 -2 21.11 0.52 21.18 o 2 0 -8 175.38 4.30 180.51 o 4 0 0 43.25 1.10 43.97 o 3 1 -6 133.76 2.93 133.69 o 3 2 -4 73.03 1.61 74.48 o 1 3 4 38.91 0.86 38.09 o 1 1 8 127.97 2.70 126.73 o 2 3 2 14.23 0.49 14.53 o 2 3 -3 39.61 0.80 38.87 o 0 3 5 75.97 1.57 78.30 o 3 2 3 38.22 0.78 38.28 o 4 1 -1 54.76 1.13 55.13 o 2 1 7 39.95 0.76 41.62 o 2 1 -8 50.12 1.12 51.02 o 1 2 7 74.69 1.67 75.56 o 3 0 -7 204.19 5.00 209.67 o 1 0 -9 329.22 7.62 364.46 o 1 3 -5 17.63 0.56 19.17 o 4 1 0 77.56 1.58 78.65 o 4 1 -2 62.13 1.37 64.34 o 4 0 2 16.94 0.78 18.53 o 4 0 -4 130.00 3.18 138.62 o 3 2 -5 174.96 3.83 170.35 o 4 1 1 40.95 0.87 40.32 o 4 1 -3 28.73 0.70 27.51 o 2 2 6 53.86 1.07 51.76 o 2 3 3 28.62 0.59 28.76 o 2 3 -4 112.70 2.21 115.30 o 2 2 -7 72.61 1.48 77.68 o 1 3 5 92.78 2.07 97.42 o 0 1 9 27.33 0.83 27.34 o 3 1 -7 21.37 0.54 18.99 o 1 1 -9 18.49 0.81 16.26 o 0 2 8 49.36 1.12 49.00 o 3 2 4 120.07 2.36 121.26 o 1 2 -8 78.43 1.72 82.59 o 4 1 2 10.70 0.68 11.88 o 4 1 -4 20.43 0.59 20.14 o 0 3 6 34.30 0.84 34.22 o 1 0 9 143.58 4.41 139.68 o 2 0 8 343.65 8.41 336.14 o 1 3 -6 67.81 1.41 69.86 o 2 3 4 7.41 0.85 7.63 o 2 3 -5 19.69 0.53 21.51 o 3 1 6 22.72 0.56 22.02 o 3 2 -6 164.07 3.59 162.86 o 0 4 0 165.26 5.07 164.91 o 3 3 -1 72.01 1.42 75.66 o 1 1 9 39.13 0.88 39.52 o 4 1 3 36.88 0.75 38.13 o 3 3 0 71.37 1.41 71.88 o 2 1 8 28.45 0.59 24.17 o 4 1 -5 73.18 1.61 73.72 o 2 1 -9 31.46 0.69 31.39 o 0 4 1 49.31 1.06 47.70 o 3 3 -2 65.18 1.29 66.27 o 1 3 6 11.41 0.91 12.00 o 4 2 -1 134.78 2.64 138.32 o 2 2 7 89.74 1.77 84.96 o 3 2 5 172.39 3.38 168.72 o 2 2 -8 56.07 1.24 56.98 o 3 3 1 38.05 0.78 39.00 o 4 0 4 50.10 1.29 48.74 o 4 2 0 25.64 0.58 28.37 o 4 2 -2 13.43 0.62 16.49 o 4 0 -6 12.53 0.77 12.76 o 0 0 10 56.09 1.33 53.35 o 0 4 2 141.15 2.96 139.45 o 3 1 -8 167.45 3.40 168.48 o 1 4 0 20.31 0.55 20.56 o 3 3 -3 29.05 0.61 29.05 o 1 4 -1 184.29 3.61 191.77 o 3 0 7 170.20 4.18 160.33 o 1 4 1 48.30 0.98 48.03 o 4 2 1 138.10 2.71 136.74 o 4 2 -3 247.67 5.42 255.79 o 2 3 5 83.82 1.61 83.90 o 0 3 7 50.63 1.16 50.65 o 2 3 -6 114.94 2.26 113.69 o 3 3 2 63.10 1.25 62.76 o 1 4 -2 112.47 2.32 112.79 o 1 3 -7 44.67 0.95 44.09 o 0 2 9 10.10 1.02 8.61 o 0 4 3 49.17 1.06 47.43 o 1 2 -9 92.53 2.24 96.24 o 4 1 4 57.77 1.14 57.37 o 1 4 2 69.08 1.46 67.76 o 1 1 -10 25.39 0.81 24.18 o 4 1 -6 79.80 1.76 77.65 o 0 1 10 60.88 1.31 60.96 o 3 3 -4 124.23 2.44 126.69 o 4 2 2 77.15 1.52 77.73 o 4 2 -4 69.30 1.53 67.19 o 3 1 7 42.20 0.84 42.87 o 1 4 -3 135.21 3.00 135.27 o 2 0 -10 59.10 1.48 59.29 o 3 3 3 50.31 1.01 49.79 o 3 0 -9 33.68 0.90 35.95 o 1 3 7 15.59 0.74 13.18 o 1 4 3 46.63 1.01 45.29 o 3 2 6 197.82 3.77 195.68 o 0 4 4 38.48 0.92 35.70 o 1 2 9 24.29 0.71 22.16 o 3 3 -5 119.34 2.34 116.59 o 4 2 3 216.58 4.25 219.78 o 2 1 9 31.54 0.70 29.78 o 2 2 8 51.75 1.18 53.62 o 4 2 -5 131.04 2.87 130.89 o 2 3 6 54.63 1.09 52.94 o 1 4 -4 84.95 1.90 83.97 o 2 4 0 123.15 2.41 127.69 o 2 4 -1 44.05 0.88 44.94 o 2 1 -10 133.71 2.66 133.71 o 2 3 -7 23.83 0.56 21.08 o 2 2 -9 106.18 2.31 108.77 o 1 1 10 55.79 1.21 55.53 o 3 1 -9 45.08 0.95 43.53 o 4 1 5 52.50 1.05 52.50 o 5 0 -1 161.34 3.95 159.67 o 4 1 -7 11.20 0.79 10.61 o 2 4 1 30.14 0.63 30.80 o 2 4 -2 28.54 0.61 26.94 o 0 3 8 48.82 1.12 49.48 o 3 3 4 86.21 1.70 85.86 o 3 2 -8 67.63 1.38 69.40 o 1 4 4 11.13 0.86 10.97 o 1 3 -8 47.71 1.01 48.68 o 5 0 -3 51.46 1.29 52.29 o 1 0 -11 116.08 2.70 116.49 o 2 4 2 240.89 4.77 239.89 o 2 4 -3 65.55 1.29 66.93 o 0 4 5 103.06 2.30 100.52 o 5 0 1 127.85 3.14 121.36 o 5 1 -1 18.49 0.62 17.15 o 5 1 -2 175.49 3.84 177.47 o 1 4 -5 46.93 1.09 46.12 o 4 0 6 99.68 2.46 96.91 o 4 2 4 76.78 1.45 75.40 o 3 3 -6 15.03 0.57 15.41 o 1 2 -10 79.63 1.94 78.48 o 4 2 -6 47.71 1.08 47.34 o 4 0 -8 234.12 5.73 238.34 o 0 2 10 44.71 1.15 42.27 o 5 1 0 27.21 0.66 26.50 o 3 1 8 68.72 1.33 67.02 o 5 1 -3 23.83 0.66 24.59 o 1 1 -11 23.20 0.85 23.39 o 2 4 3 133.36 2.64 129.33 o 0 1 11 127.71 2.70 123.04 o 2 4 -4 89.97 1.77 90.28 o 5 1 1 21.88 0.63 20.29 o 1 4 5 49.65 1.07 46.91 o 2 0 10 255.29 7.82 245.48 o 4 3 -1 93.02 1.83 96.47 o 2 3 7 57.02 1.20 57.38 o 3 3 5 25.85 0.60 25.28 o 2 3 -8 101.49 2.10 102.75 o 4 1 6 45.58 0.98 43.64 o 4 3 0 83.39 1.64 87.82 o 4 3 -2 104.03 2.04 105.17 o 4 1 -8 77.70 1.71 75.98 o 5 1 -4 116.99 2.57 116.84 o 5 0 -5 54.58 1.35 59.89 o 1 0 11 33.45 1.28 28.61 o 0 4 6 189.25 4.20 186.97 o 4 3 1 46.21 0.94 47.52 o 2 2 9 104.32 2.67 104.63 o 4 3 -3 31.59 0.67 31.83 o 5 1 2 183.88 3.60 184.80 o 2 2 -10 73.70 1.62 74.08 o 1 2 10 187.12 4.15 186.94 o 3 1 -10 86.86 1.67 87.85 o 1 4 -6 54.57 1.14 54.67 o 3 2 -9 34.19 0.75 34.10 o 4 2 5 159.53 2.99 158.45 o 5 0 3 69.07 1.72 66.63 o 2 1 10 54.45 1.12 53.61 o 4 2 -7 55.51 1.24 55.10 o 2 4 4 9.37 0.93 7.76 o 0 3 9 113.77 2.54 111.99 o 2 4 -5 43.70 0.88 42.35 o 2 1 -11 41.69 0.87 44.24 o 3 3 -7 41.98 0.86 42.40 o 1 3 -9 39.07 0.85 38.85 o 3 0 9 86.10 2.14 77.52 o 5 1 -5 60.97 1.35 58.99 o 4 3 2 36.45 0.77 34.88 o 4 3 -4 18.62 0.61 17.59 o 3 4 -1 135.53 2.66 142.01 o 3 4 0 33.45 0.72 32.77 o 3 4 -2 99.45 1.95 100.22 o 1 4 6 25.58 0.75 23.86 o 5 1 3 28.97 0.65 31.07 o 5 2 -1 20.73 0.55 22.54 o 3 4 1 80.21 1.58 83.03 o 5 2 -2 58.87 1.31 59.07 o 3 3 6 57.44 1.12 55.48 o 5 2 0 63.49 1.26 63.62 o 3 2 8 50.48 1.00 48.95 o 3 1 9 74.27 1.50 71.44 o 3 4 -3 112.89 2.22 115.35 o 5 2 -3 33.23 0.81 35.03 o 0 0 12 47.65 1.17 44.35 o 1 3 9 122.01 2.72 117.19 o 1 2 -11 71.67 1.76 71.92 o 4 1 7 131.16 2.51 128.57 o 4 3 3 97.84 1.93 96.10 o 2 3 8 59.85 1.36 55.98 o 4 3 -5 98.97 2.06 95.02 o 2 4 5 80.93 1.55 79.77 o 4 1 -9 37.60 0.89 36.16 o 0 2 11 203.51 4.91 199.55 o 0 4 7 147.44 3.28 143.46 o 2 4 -6 11.34 0.71 10.49 o 2 3 -9 43.35 0.93 45.74 o 5 1 -6 44.14 1.00 43.09 o 3 4 2 98.57 1.94 97.87 o 5 2 1 45.80 0.93 46.06 o 1 4 -7 124.24 2.77 126.42 o 3 0 -11 33.40 0.92 31.15 o 4 2 6 33.14 0.69 33.78 o 4 2 -8 19.80 0.66 21.36 o 5 2 -4 121.46 2.66 124.18 o 3 4 -4 36.63 0.77 36.38 o 3 3 -8 34.42 0.72 36.08 o 1 1 -12 11.13 1.35 8.57 o 0 1 12 28.70 0.78 27.23 o 5 0 -7 153.00 4.88 144.17 o 5 1 4 43.82 0.90 44.70 o 2 0 -12 19.32 1.25 16.52 o 5 2 2 129.34 2.54 131.35 o 0 5 1 108.11 2.27 107.11 o 3 2 -10 58.20 1.20 60.39 o 3 4 3 37.87 0.80 38.58 o 2 2 10 81.24 1.82 81.50 o 2 2 -11 206.44 4.48 213.57 o 1 4 7 57.13 1.31 52.72 o 3 1 -11 43.23 0.86 41.51 o 4 3 4 104.81 2.06 105.49 o 1 3 -10 44.00 0.95 44.53 o 4 3 -6 32.57 0.76 31.30 o 0 3 10 72.18 1.63 72.12 o 0 5 2 101.14 2.26 98.70 o 1 5 0 26.86 0.71 26.44 o 5 2 -5 66.73 1.48 64.98 o 1 2 11 53.20 1.21 53.81 o 4 0 8 183.32 4.50 172.72 o 5 0 5 36.41 1.04 32.33 o 3 3 7 9.70 0.90 6.80 o 4 0 -10 215.97 5.29 220.75 o 5 1 -7 41.45 0.95 40.37 o 3 4 -5 109.91 2.16 111.28 o 1 5 1 28.29 0.72 28.85 o 2 1 11 15.84 0.83 15.84 o 2 4 6 150.85 3.16 148.54 o 2 1 -12 10.10 0.87 8.86 o 2 4 -7 22.16 0.60 21.63 o 1 5 -2 11.34 1.12 9.85 o 5 2 3 12.21 0.67 11.91 o 0 5 3 46.29 1.02 42.78 o 1 5 2 23.13 0.70 23.04 o 0 4 8 221.30 4.91 219.28 o 1 1 12 126.76 2.68 122.28 o 3 2 9 71.43 1.39 69.67 o 1 4 -8 132.99 2.96 129.34 o 4 1 8 29.56 0.67 28.82 o 5 1 5 58.94 1.24 54.61 o 4 1 -10 70.63 1.57 68.07 o 4 2 7 12.01 0.80 8.79 o 1 5 -3 32.64 0.76 32.90 o 2 3 9 34.98 0.89 33.75 o 4 2 -9 130.62 2.86 125.99 o 2 3 -10 123.82 2.56 125.94 o 3 1 10 8.95 0.97 5.20 o 5 2 -6 153.34 3.36 150.96 o 1 3 10 30.17 0.81 30.71 o 3 3 -9 37.01 0.80 39.48 o 4 3 5 47.10 0.96 48.37 o 1 5 3 46.53 1.02 45.14 o 3 4 -6 55.64 1.11 56.88 o 0 5 4 52.70 1.22 51.42 o 1 2 -12 53.26 1.35 51.34 o 1 0 -13 209.18 4.85 205.25 o 0 2 12 65.04 1.61 63.71 o 5 2 4 78.42 1.48 80.56 o 6 0 -2 114.41 3.66 116.44 o 5 1 -8 89.20 1.96 87.07 o 1 4 8 22.05 0.75 19.36 o 1 5 -4 96.77 2.16 94.68 o 2 5 0 63.18 1.44 61.56 o 2 5 -1 48.69 1.14 46.42 o 6 0 0 224.46 5.50 229.87 o 4 4 -1 71.23 1.41 71.54 o 5 3 -1 41.05 0.91 40.82 o 2 4 7 75.71 1.71 74.42 o 3 4 5 104.78 2.09 102.01 o 2 5 -2 15.89 0.87 15.03 o 2 4 -8 7.92 1.19 4.08 o 5 3 -2 8.68 1.09 8.80 o 3 2 -11 27.84 0.68 27.22 o 4 4 0 69.33 1.38 69.28 o 4 4 -2 137.57 2.70 140.94 o 5 3 0 34.03 0.74 35.31 o 3 3 8 106.59 2.32 104.47 o 1 1 -13 67.31 2.13 65.73 o 5 3 -3 60.93 1.28 60.16 o 5 2 -7 63.94 1.42 63.19 o 1 3 -11 21.66 0.66 21.18 o 6 0 -4 54.61 1.83 52.36 o 2 0 12 51.46 1.71 53.47 o 4 4 1 83.75 1.65 84.02 o 2 2 11 22.12 0.91 21.95 o 4 4 -3 108.56 2.26 111.02 o 3 1 -12 175.73 3.36 179.81 o 5 1 6 69.73 1.44 65.63 o 0 1 13 107.52 2.28 105.98 o 2 5 -3 62.31 1.30 63.59 o 2 2 -12 35.91 0.87 37.38 o 0 5 5 100.98 2.25 98.28 o 5 3 1 30.37 0.69 30.45 o 6 1 0 103.46 2.28 100.85 o 6 1 -3 45.83 1.06 45.86 o 5 0 -9 29.11 1.21 27.14 o 3 4 -7 199.92 3.92 203.06 o 1 4 -9 103.92 2.32 105.08 o 1 5 -5 47.83 1.11 46.70 o 4 3 6 72.67 1.44 73.72 o 4 3 -8 63.05 1.41 62.75 o 5 3 -4 24.13 0.66 24.66 o 1 2 12 166.93 3.71 169.95 o 4 2 8 33.98 0.74 33.44 o 5 2 5 54.32 1.07 53.59 o 4 4 2 16.71 0.66 16.66 o 3 0 11 38.71 1.08 35.72 o 4 4 -4 69.65 1.46 69.56 o 4 2 -10 83.11 1.84 80.86 o 6 0 2 53.90 1.38 53.71 o 1 0 13 31.14 0.91 30.19 o 6 1 1 9.12 1.21 11.49 o 4 1 9 26.21 0.64 24.07 o 6 1 -4 47.43 1.26 45.59 o 2 5 3 56.66 1.15 56.53 o 4 1 -11 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