#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2212480.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_2212480_Fobs loop_ _publ_author_name 'Fischer, Andreas' 'Yathirajan, H. S.' 'Ashalatha, B. V.' 'Narayana, B.' 'Sarojini, B. K.' _publ_section_title ; (2E)-3-(Biphenyl-4-yl)-1-(4-bromophenyl)prop-2-en-1-one ; _journal_coeditor_code BT2260 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1355 _journal_page_last o1356 _journal_volume 63 _journal_year 2007 _space_group_IT_number 9 _symmetry_space_group_name_Hall 'C -2yc' _symmetry_space_group_name_H-M 'C 1 c 1' _cell_angle_alpha 90.000 _cell_angle_beta 92.632 _cell_angle_gamma 90.000 _cell_length_a 37.3490 _cell_length_b 7.3660 _cell_length_c 6.0980 _exptl_crystal_F_000 736.00 _reflns_d_resolution_high 0.8253 _[local]_cod_data_source_file bt2260Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' Compound X' _shelx_refln_list_code 4 _shelx_f_calc_maximum 380.12 _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, z+1/2' 'x+1/2, y+1/2, 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 -11 1 -7 16.49 14.00 33.10 o -9 1 -7 145.52 203.77 35.65 o -7 1 -7 56.58 190.77 118.57 o -5 1 -7 23.81 67.62 36.64 o -3 1 -7 17.87 -1.52 54.02 o -1 1 -7 40.35 14.71 28.97 o 1 1 -7 133.66 124.98 36.61 o 3 1 -7 74.97 106.46 93.06 o 5 1 -7 179.83 332.39 55.40 o 7 1 -7 26.52 -18.02 37.08 o 9 1 -7 18.43 -40.36 29.83 o 11 1 -7 1.69 14.21 51.40 o 13 1 -7 20.18 109.78 43.28 o 15 1 -7 77.23 64.42 42.98 o -8 2 -7 12.46 -23.17 27.66 o -6 2 -7 67.41 30.94 82.66 o -4 2 -7 9.36 -45.15 42.46 o -2 2 -7 6.13 -28.82 49.00 o 0 2 -7 25.10 36.21 33.46 o 2 2 -7 27.42 -2.11 38.46 o 4 2 -7 3.49 -50.93 33.95 o 6 2 -7 19.50 42.22 38.75 o 8 2 -7 3.82 123.60 72.77 o 10 2 -7 6.18 -63.31 42.21 o 12 2 -7 8.78 5.30 41.50 o -24 0 -6 93.27 84.91 42.46 o -22 0 -6 56.78 225.81 43.47 o -20 0 -6 194.88 229.59 44.93 o -18 0 -6 120.63 261.58 45.37 o -16 0 -6 60.15 78.66 44.49 o -14 0 -6 661.38 612.43 44.06 o -12 0 -6 802.36 636.27 47.84 o -8 0 -6 135.25 71.10 37.51 o -6 0 -6 76.96 121.85 25.45 o -4 0 -6 255.32 247.04 38.68 o -2 0 -6 257.86 294.15 31.26 o 0 0 -6 514.69 488.69 45.66 o 2 0 -6 561.65 553.98 41.44 o 4 0 -6 184.44 241.37 38.53 o 6 0 -6 15.85 31.26 37.80 o 8 0 -6 416.64 379.64 43.04 o 12 0 -6 80.41 78.52 57.58 o 14 0 -6 53.69 -27.04 59.03 o 20 0 -6 46.15 -12.94 46.38 o 28 0 -6 51.09 118.36 55.98 o -23 1 -6 1.69 -43.17 28.78 o -21 1 -6 30.12 56.96 27.98 o -19 1 -6 7.18 -0.87 38.24 o -17 1 -6 20.70 3.32 27.44 o -15 1 -6 16.25 -41.44 27.63 o -13 1 -6 0.10 49.18 26.87 o -11 1 -6 81.04 68.41 30.46 o -9 1 -6 25.44 39.99 28.64 o -7 1 -6 45.85 58.16 37.22 o -5 1 -6 3.31 -8.22 25.41 o -3 1 -6 13.11 27.48 35.48 o -1 1 -6 9.60 -14.41 21.35 o 1 1 -6 8.89 34.17 39.84 o 3 1 -6 43.30 10.03 37.80 o 5 1 -6 19.58 102.61 27.08 o 7 1 -6 19.69 113.88 70.52 o 9 1 -6 7.07 133.03 71.03 o 11 1 -6 23.97 -45.35 51.98 o 15 1 -6 20.56 66.52 33.87 o 17 1 -6 107.43 73.14 43.91 o 19 1 -6 16.62 13.84 64.78 o 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60.27 o -5 3 -6 6.52 9.31 51.33 o -3 3 -6 43.39 187.28 45.95 o -1 3 -6 40.50 94.34 74.23 o 1 3 -6 27.00 -13.23 72.41 o 3 3 -6 124.81 110.36 39.84 o 5 3 -6 66.75 81.96 31.88 o 7 3 -6 45.96 13.67 37.51 o 9 3 -6 22.84 39.22 32.42 o 11 3 -6 65.32 70.66 41.88 o 13 3 -6 194.42 113.41 46.96 o 17 3 -6 358.04 294.27 38.47 o 19 3 -6 53.51 76.29 71.46 o 21 3 -6 1.44 107.59 60.41 o 23 3 -6 69.65 32.18 52.93 o -14 4 -6 20.27 105.42 72.85 o -12 4 -6 6.05 -68.85 45.90 o -10 4 -6 1.88 -11.68 36.00 o -8 4 -6 2.72 64.29 82.88 o -6 4 -6 104.12 248.88 140.17 o -4 4 -6 20.17 88.55 38.82 o -2 4 -6 9.95 8.82 30.83 o 0 4 -6 47.67 -34.23 47.33 o 2 4 -6 63.93 29.86 47.69 o 4 4 -6 14.91 -12.84 30.01 o 6 4 -6 11.25 65.49 124.68 o 8 4 -6 7.64 197.02 49.00 o 10 4 -6 2.04 -0.29 59.47 o 12 4 -6 7.99 23.99 67.61 o 14 4 -6 86.68 68.53 65.65 o 16 4 -6 71.22 148.80 43.18 o 18 4 -6 6.26 68.85 148.75 o -5 5 -6 2.38 61.80 56.12 o -3 5 -6 18.70 159.44 164.08 o -1 5 -6 31.46 53.66 65.14 o 1 5 -6 6.44 76.63 50.61 o 3 5 -6 32.04 0.40 160.52 o 5 5 -6 25.34 61.87 163.58 o 7 5 -6 3.75 44.40 128.17 o 9 5 -6 10.57 182.19 66.45 o -31 1 -5 164.32 248.88 34.49 o -29 1 -5 219.13 277.05 53.51 o -27 1 -5 57.39 132.28 90.19 o -25 1 -5 161.77 303.45 116.76 o -23 1 -5 389.96 365.46 22.14 o -21 1 -5 177.02 243.99 21.87 o -19 1 -5 291.40 264.24 45.44 o -17 1 -5 412.46 367.65 38.71 o -15 1 -5 126.05 87.82 39.55 o -13 1 -5 2381.90 2463.06 305.20 o -9 1 -5 2521.65 2397.67 101.13 o -7 1 -5 341.32 412.14 26.79 o -5 1 -5 849.43 806.60 82.44 o -3 1 -5 832.63 863.40 33.66 o -1 1 -5 482.29 499.72 77.50 o 1 1 -5 250.85 277.24 20.38 o 3 1 -5 510.94 403.19 26.96 o 5 1 -5 434.73 428.61 40.78 o 7 1 -5 401.03 333.10 32.50 o 9 1 -5 265.02 304.65 35.55 o 11 1 -5 227.18 157.18 34.02 o 13 1 -5 217.56 221.01 36.50 o 15 1 -5 2608.48 2858.75 334.28 o 17 1 -5 1088.02 1005.09 37.51 o 19 1 -5 767.70 935.09 36.02 o 21 1 -5 22.93 87.55 64.63 o 25 1 -5 17.71 88.84 36.50 o 27 1 -5 26.46 -80.26 53.51 o 29 1 -5 36.86 301.89 96.18 o 31 1 -5 26.27 88.55 47.69 o 33 1 -5 14.36 -62.71 53.58 o -30 2 -5 17.87 102.44 35.62 o -28 2 -5 46.34 -28.32 22.68 o -26 2 -5 53.17 72.68 21.82 o -24 2 -5 28.23 22.02 56.60 o -22 2 -5 67.91 147.99 45.30 o -20 2 -5 87.10 125.71 75.10 o -18 2 -5 43.89 185.34 74.77 o -16 2 -5 158.04 191.24 23.61 o -14 2 -5 154.46 223.87 72.70 o -12 2 -5 217.73 256.99 80.55 o -10 2 -5 406.71 349.05 24.22 o -8 2 -5 138.96 200.27 16.84 o -6 2 -5 106.79 140.11 36.71 o -4 2 -5 14.10 11.84 35.77 o -2 2 -5 287.13 332.52 62.89 o 0 2 -5 416.17 470.98 24.41 o 2 2 -5 73.42 161.80 25.07 o 4 2 -5 57.63 40.88 22.61 o 6 2 -5 370.33 380.27 29.95 o 8 2 -5 41.71 103.96 74.37 o 10 2 -5 48.21 22.47 36.20 o 12 2 -5 111.75 144.09 34.02 o 14 2 -5 304.22 384.35 27.40 o 16 2 -5 146.14 242.06 26.96 o 18 2 -5 8.38 136.24 38.10 o 20 2 -5 140.62 210.98 33.01 o 22 2 -5 6.96 24.79 29.81 o 24 2 -5 37.70 35.77 38.97 o 26 2 -5 23.99 35.78 66.67 o 28 2 -5 38.85 27.66 78.44 o 30 2 -5 7.05 9.88 32.38 o 32 2 -5 1.09 -59.91 57.87 o -27 3 -5 17.74 -82.44 54.96 o -25 3 -5 27.33 64.88 27.61 o -23 3 -5 50.69 11.52 36.57 o -21 3 -5 90.97 150.35 52.20 o -19 3 -5 54.89 -50.89 46.82 o -17 3 -5 74.42 51.91 40.86 o -15 3 -5 24.29 87.24 36.50 o -13 3 -5 539.10 589.83 70.30 o -11 3 -5 30.49 -19.92 30.68 o -9 3 -5 489.10 629.26 34.22 o -7 3 -5 60.31 101.92 60.63 o -5 3 -5 152.23 251.22 28.02 o -3 3 -5 362.62 435.39 49.16 o -1 3 -5 150.31 174.79 36.54 o 1 3 -5 36.06 108.03 37.66 o 3 3 -5 39.37 18.84 24.88 o 5 3 -5 55.16 71.53 64.41 o 7 3 -5 203.89 189.04 26.41 o 9 3 -5 98.22 69.32 22.98 o 11 3 -5 67.64 69.36 35.62 o 13 3 -5 12.26 57.10 42.82 o 15 3 -5 632.19 585.93 110.80 o 17 3 -5 302.88 266.11 26.78 o 19 3 -5 79.76 148.38 139.95 o 21 3 -5 2.22 39.62 29.36 o 23 3 -5 24.07 52.80 80.33 o 25 3 -5 45.14 -1.52 64.56 o 27 3 -5 1.44 58.60 61.21 o 29 3 -5 0.73 -8.00 39.26 o 31 3 -5 8.57 12.94 39.84 o -24 4 -5 19.53 53.07 69.50 o -22 4 -5 65.97 42.37 29.77 o -20 4 -5 55.06 110.05 134.06 o -18 4 -5 34.69 100.76 51.04 o -16 4 -5 145.96 190.48 40.57 o -14 4 -5 179.30 342.89 127.73 o -12 4 -5 174.37 199.99 41.29 o -10 4 -5 239.28 254.98 67.76 o -8 4 -5 98.13 103.93 88.55 o -6 4 -5 81.74 112.50 34.83 o -4 4 -5 21.65 93.64 46.24 o -2 4 -5 231.70 313.78 47.98 o 0 4 -5 322.20 360.88 28.69 o 2 4 -5 65.06 85.97 27.11 o 4 4 -5 31.23 -42.08 28.05 o 6 4 -5 389.60 460.95 34.63 o 8 4 -5 32.16 32.86 45.66 o 10 4 -5 54.33 99.18 35.95 o 12 4 -5 119.64 252.42 49.29 o 14 4 -5 288.79 335.89 46.75 o 16 4 -5 96.92 86.51 46.38 o 18 4 -5 7.45 49.27 76.26 o 20 4 -5 121.01 242.05 240.20 o 24 4 -5 49.64 123.45 44.35 o -19 5 -5 79.77 40.62 35.56 o -17 5 -5 6.40 76.71 58.45 o -15 5 -5 9.12 105.02 38.88 o -13 5 -5 3.74 17.05 64.99 o -11 5 -5 10.32 32.85 31.88 o -9 5 -5 1.69 -30.88 66.96 o -7 5 -5 0.02 69.79 64.12 o -5 5 -5 27.93 24.80 37.97 o -3 5 -5 120.45 94.22 55.40 o -1 5 -5 29.21 -11.03 83.68 o 1 5 -5 57.39 190.77 55.40 o 3 5 -5 25.77 110.72 55.91 o 5 5 -5 49.67 62.14 32.01 o 7 5 -5 88.62 74.01 40.71 o 9 5 -5 43.84 30.38 37.39 o 11 5 -5 8.61 114.87 48.27 o 13 5 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50.16 o -2 0 -4 1656.54 1661.21 56.56 o 0 0 -4 1874.36 1795.56 57.72 o 2 0 -4 2554.82 2376.00 72.41 o 4 0 -4 2641.35 2515.87 76.04 o 6 0 -4 2363.22 2380.50 74.01 o 8 0 -4 627.65 674.81 35.91 o 10 0 -4 882.16 994.11 41.88 o 12 0 -4 2070.34 2254.88 74.15 o 14 0 -4 3015.99 3219.03 95.82 o 16 0 -4 1557.01 1576.15 62.67 o 18 0 -4 3732.71 4109.03 129.70 o 20 0 -4 322.23 447.40 35.04 o 22 0 -4 241.76 311.30 34.02 o 24 0 -4 329.72 434.31 35.19 o 26 0 -4 543.03 809.45 45.80 o 28 0 -4 56.64 123.45 35.48 o 30 0 -4 227.70 396.80 38.39 o 32 0 -4 336.85 399.71 39.99 o 34 0 -4 68.05 249.07 47.55 o 36 0 -4 18.54 78.52 42.17 o -35 1 -4 8.16 20.94 34.17 o -33 1 -4 12.83 41.06 31.84 o -31 1 -4 11.05 91.80 23.42 o -29 1 -4 22.54 56.43 25.46 o -27 1 -4 42.50 54.45 42.46 o -25 1 -4 42.71 118.21 33.59 o -23 1 -4 77.05 77.55 56.12 o -21 1 -4 112.54 167.97 46.60 o -19 1 -4 52.24 82.04 83.29 o -17 1 -4 82.97 9.45 24.72 o -15 1 -4 91.28 142.68 28.06 o -13 1 -4 131.63 161.48 43.61 o -11 1 -4 620.65 545.50 22.99 o 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787.53 898.21 32.25 o -10 2 -4 2137.84 2060.61 48.55 o -8 2 -4 335.17 370.76 22.41 o -6 2 -4 930.16 942.67 30.12 o -4 2 -4 669.82 710.35 26.52 o -2 2 -4 887.13 980.02 50.96 o 0 2 -4 817.97 722.11 61.92 o 2 2 -4 1049.50 1082.23 30.89 o 4 2 -4 1196.86 1213.39 58.38 o 6 2 -4 1105.51 1315.30 113.70 o 8 2 -4 244.42 303.79 35.33 o 10 2 -4 353.17 318.94 47.47 o 12 2 -4 1256.41 1372.93 171.14 o 14 2 -4 1634.96 1726.81 305.12 o 16 2 -4 667.71 822.50 71.46 o 18 2 -4 1667.44 1748.49 279.02 o 20 2 -4 122.39 189.01 22.08 o 22 2 -4 121.62 166.34 28.21 o 24 2 -4 124.55 231.07 77.35 o 26 2 -4 218.34 173.00 66.81 o 28 2 -4 22.72 48.22 26.39 o 30 2 -4 148.07 157.32 30.39 o 32 2 -4 154.17 57.43 31.70 o -33 3 -4 42.59 -26.46 50.45 o -31 3 -4 44.21 78.81 41.58 o -27 3 -4 129.54 189.31 26.46 o -25 3 -4 143.53 116.03 33.59 o -23 3 -4 257.66 272.29 50.60 o -21 3 -4 347.16 335.87 31.41 o -19 3 -4 181.93 196.49 47.18 o -17 3 -4 267.28 306.40 58.52 o -15 3 -4 280.50 352.35 24.75 o -13 3 -4 358.84 512.85 115.96 o 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