#------------------------------------------------------------------------------ #$Date: 2016-04-03 04:52:08 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181198 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/77/2227772.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2227772_Fobs loop_ _publ_author_name 'Li, Xiao-Fang' _publ_section_title ; 4-Bromo-N-[4-(diethylamino)benzylidene]aniline ; _journal_coeditor_code LH5115 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2417 _journal_volume 66 _journal_year 2010 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 112.936 _cell_angle_beta 92.986 _cell_angle_gamma 104.305 _cell_length_a 10.1863 _cell_length_b 12.3527 _cell_length_c 14.3400 _exptl_crystal_F_000 680.00 _reflns_d_resolution_high 0.8403 _cod_data_source_file lh5115Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 100116c in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 279.54 _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' 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 1 0 0 2843.43 2490.60 23.38 o 2 0 0 4699.06 4607.61 39.10 o 3 0 0 2556.58 3105.90 30.95 o 4 0 0 32.12 36.89 14.50 o 5 0 0 1148.72 1248.19 24.96 o 6 0 0 781.98 856.08 21.30 o 7 0 0 527.76 543.59 22.34 o 8 0 0 0.71 11.54 22.94 o 9 0 0 39.87 60.03 28.28 o 10 0 0 63.52 92.21 32.32 o 11 0 0 42.47 71.57 38.09 o -11 1 0 0.30 -21.07 28.14 o -10 1 0 10.23 9.24 30.74 o -9 1 0 29.10 34.80 17.36 o -8 1 0 38.26 38.90 19.12 o -7 1 0 99.82 81.50 15.01 o -6 1 0 10.69 2.02 15.58 o -5 1 0 21.75 49.06 15.30 o -4 1 0 10.13 9.38 13.13 o -3 1 0 855.32 885.42 18.61 o -2 1 0 0.77 24.96 6.93 o -1 1 0 82.47 98.99 4.33 o 0 1 0 768.70 734.43 48.99 o 1 1 0 17.45 47.91 5.92 o 2 1 0 1237.71 1256.55 21.07 o 3 1 0 4.93 10.25 11.26 o 4 1 0 14.27 -12.84 17.32 o 5 1 0 2007.91 2146.30 42.28 o 6 1 0 0.92 -6.06 23.81 o 7 1 0 114.05 127.56 24.96 o 8 1 0 49.06 77.63 25.54 o 9 1 0 178.15 192.35 36.51 o 10 1 0 43.24 62.05 39.83 o 11 1 0 68.15 75.04 37.66 o -11 2 0 0.82 15.48 18.66 o -10 2 0 151.52 143.67 18.82 o -9 2 0 51.73 47.94 16.07 o -8 2 0 229.23 231.25 18.22 o -7 2 0 1086.90 1202.44 36.36 o -6 2 0 51.10 87.73 16.88 o -5 2 0 4295.45 4542.38 51.95 o -4 2 0 6264.67 6242.80 57.00 o -3 2 0 140.92 165.51 11.26 o -2 2 0 2366.86 2349.90 14.90 o -1 2 0 10042.66 10348.16 266.45 o 0 2 0 99.21 93.77 4.23 o 1 2 0 5296.72 4666.05 45.45 o 2 2 0 7193.55 6520.58 61.18 o 3 2 0 2261.69 2247.02 37.37 o 4 2 0 236.61 239.97 20.35 o 5 2 0 1436.30 1677.62 41.41 o 6 2 0 271.07 311.83 32.03 o 7 2 0 11.96 32.76 32.18 o 8 2 0 73.73 114.00 33.48 o 9 2 0 96.69 131.02 41.27 o 10 2 0 17.50 37.95 42.42 o -10 3 0 63.46 47.11 18.00 o -9 3 0 54.69 69.98 31.31 o -8 3 0 89.50 76.77 25.54 o -7 3 0 51.45 31.02 18.47 o -6 3 0 10.24 26.55 19.77 o -5 3 0 101.95 120.35 15.87 o -4 3 0 233.75 237.95 15.01 o -3 3 0 183.14 203.76 7.38 o -2 3 0 41.57 43.05 4.37 o -1 3 0 2158.65 2449.10 45.83 o 0 3 0 12469.60 12134.75 152.93 o 1 3 0 981.42 868.97 23.09 o 2 3 0 263.32 247.91 17.03 o 3 3 0 895.66 924.81 28.86 o 4 3 0 801.53 772.58 32.61 o 5 3 0 72.07 103.46 23.52 o 6 3 0 17.19 15.58 27.71 o 7 3 0 69.97 107.65 29.73 o 8 3 0 100.08 129.87 34.05 o 9 3 0 69.93 113.27 40.26 o 10 3 0 13.00 53.53 41.56 o -10 4 0 32.62 32.76 33.48 o -9 4 0 95.79 72.58 24.68 o -8 4 0 561.91 567.09 31.60 o -7 4 0 34.13 48.63 18.76 o -6 4 0 1145.82 1065.21 29.15 o -5 4 0 234.51 186.76 9.62 o -4 4 0 45.97 47.70 7.05 o -3 4 0 5819.65 6014.58 215.75 o -2 4 0 11460.59 12078.34 115.31 o -1 4 0 9602.57 10228.65 47.15 o 0 4 0 192.02 167.56 8.49 o 1 4 0 9305.02 8912.22 290.76 o 2 4 0 2152.93 2027.69 41.13 o 3 4 0 59.29 44.59 19.19 o 4 4 0 637.54 625.54 31.02 o 5 4 0 337.24 388.74 31.02 o 6 4 0 302.24 285.42 39.68 o 7 4 0 0.82 -25.83 39.39 o 8 4 0 18.79 14.29 35.35 o 9 4 0 0.63 9.67 40.12 o 10 4 0 3.59 19.91 43.15 o -9 5 0 15.65 9.87 16.98 o -8 5 0 2.30 1.82 11.89 o -7 5 0 82.65 59.90 12.25 o -6 5 0 16.50 8.13 9.04 o -5 5 0 141.31 149.63 9.78 o -4 5 0 1070.62 1057.10 23.68 o -3 5 0 303.56 304.04 18.06 o -2 5 0 1562.29 1602.88 52.58 o -1 5 0 880.55 855.75 12.76 o 0 5 0 382.18 365.08 11.23 o 1 5 0 982.74 1091.80 22.95 o 2 5 0 942.60 1006.63 36.65 o 3 5 0 1495.40 1580.65 47.91 o 4 5 0 39.52 42.86 28.14 o 5 5 0 575.40 508.08 41.27 o 6 5 0 328.42 379.79 44.59 o 7 5 0 165.35 166.95 41.13 o 8 5 0 0.27 0.29 47.76 o 9 5 0 25.46 -11.69 44.88 o -11 6 0 23.30 -5.34 25.97 o -10 6 0 48.44 65.51 23.38 o -9 6 0 196.75 198.28 18.88 o -8 6 0 22.60 12.89 18.20 o -7 6 0 432.99 454.54 25.90 o -6 6 0 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o -8 10 0 92.68 147.47 40.12 o -7 10 0 186.35 161.18 36.36 o -6 10 0 38.73 84.78 26.28 o -5 10 0 98.21 184.09 68.61 o -4 10 0 4.97 -6.91 22.06 o -3 10 0 20.26 5.14 23.81 o -2 10 0 83.88 61.79 24.69 o -1 10 0 1.30 -26.63 22.39 o 0 10 0 4.19 6.16 25.79 o 1 10 0 186.52 201.01 42.14 o 2 10 0 8.94 36.80 41.70 o 3 10 0 213.54 241.12 53.53 o 4 10 0 29.87 40.69 53.53 o 5 10 0 61.49 85.86 61.33 o -9 11 0 14.46 20.20 36.65 o -8 11 0 0.44 27.99 47.33 o -7 11 0 100.31 101.15 47.19 o -6 11 0 62.86 77.06 37.23 o -5 11 0 0.13 4.47 24.03 o -4 11 0 89.59 118.33 32.54 o -3 11 0 116.98 77.95 32.83 o -2 11 0 2.01 -13.03 26.27 o -1 11 0 43.77 27.73 27.51 o 0 11 0 67.65 72.38 28.91 o 1 11 0 41.24 1.73 46.03 o 2 11 0 0.45 -3.61 45.60 o 3 11 0 179.85 186.00 51.95 o -8 12 0 0.17 1.59 44.59 o -7 12 0 26.25 38.67 43.87 o -6 12 0 33.66 69.84 41.70 o -5 12 0 5.15 18.76 37.95 o -4 12 0 5.28 -7.19 44.59 o -3 12 0 0.69 3.08 27.85 o -2 12 0 3.79 -26.23 41.85 o -1 12 0 1.16 -11.19 30.16 o 0 12 0 45.07 32.03 50.79 o 1 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39.97 o 5 -11 1 72.29 104.41 29.10 o 6 -11 1 10.93 20.36 30.66 o 7 -11 1 13.99 15.87 37.95 o 8 -11 1 17.56 52.52 40.98 o 9 -11 1 1.77 7.36 43.43 o -5 -10 1 6.42 62.05 53.53 o -4 -10 1 2.76 17.60 48.20 o -3 -10 1 56.18 63.35 50.79 o -2 -10 1 8.84 -30.16 39.54 o -1 -10 1 3.10 -27.13 36.51 o 0 -10 1 1.38 -14.60 25.91 o 1 -10 1 18.61 -16.99 26.17 o 2 -10 1 11.50 2.27 32.40 o 3 -10 1 191.88 217.53 24.44 o 4 -10 1 29.73 12.49 24.51 o 5 -10 1 257.90 292.83 29.48 o 6 -10 1 190.27 226.43 25.39 o 7 -10 1 36.37 57.11 25.00 o 8 -10 1 1.37 34.92 34.78 o 9 -10 1 42.58 73.16 37.95 o 10 -10 1 3.01 41.27 32.47 o -6 -9 1 21.26 65.80 48.34 o -5 -9 1 56.91 79.51 53.25 o -4 -9 1 374.21 496.10 58.15 o -3 -9 1 8.72 21.07 42.71 o -2 -9 1 166.09 102.74 36.94 o -1 -9 1 288.73 339.97 45.31 o 0 -9 1 304.65 307.31 27.34 o 1 -9 1 453.84 415.53 24.97 o 2 -9 1 456.12 431.17 33.41 o 3 -9 1 349.43 391.83 50.22 o 4 -9 1 61.92 42.84 20.95 o 5 -9 1 21.93 34.07 20.99 o 6 -9 1 211.49 214.67 22.56 o 7 -9 1 15.70 29.06 22.29 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860.02 35.64 o -2 -5 1 1429.07 1493.78 41.13 o -1 -5 1 904.74 1616.58 38.82 o 0 -5 1 242.99 196.61 13.87 o 1 -5 1 2124.28 2228.43 38.10 o 2 -5 1 84.57 108.92 12.85 o 3 -5 1 24.56 14.18 5.52 o 4 -5 1 166.02 161.49 7.72 o 5 -5 1 34.21 27.52 8.30 o 6 -5 1 180.93 194.85 15.33 o 7 -5 1 0.52 -9.48 17.39 o 8 -5 1 82.11 75.43 18.56 o 9 -5 1 3.64 -13.69 18.47 o 10 -5 1 39.18 42.49 19.74 o -10 -4 1 16.41 -5.48 43.29 o -9 -4 1 15.38 -0.72 44.16 o -8 -4 1 6.24 90.76 35.06 o -7 -4 1 1.69 -21.21 36.51 o -6 -4 1 0.02 2.02 26.55 o -5 -4 1 279.88 310.53 28.86 o -4 -4 1 1080.91 1105.91 35.35 o -3 -4 1 177.77 183.12 21.36 o -2 -4 1 1786.04 1891.47 39.68 o -1 -4 1 1895.15 1754.67 35.35 o 0 -4 1 2754.44 2521.21 63.13 o 1 -4 1 3005.52 3075.93 28.59 o 2 -4 1 5533.51 5314.20 95.38 o 3 -4 1 7100.79 6747.38 119.76 o 4 -4 1 5.18 12.27 8.83 o 5 -4 1 2083.85 2077.60 25.71 o 6 -4 1 1694.38 1592.19 34.78 o 7 -4 1 29.24 41.70 23.67 o 8 -4 1 108.84 108.80 27.13 o 9 -4 1 244.94 283.55 28.57 o 10 -4 1 34.13 55.84 34.34 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