#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:34:30 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181255 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/33/2233346.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_2233346_Fobs loop_ _publ_author_name 'Ge, Rong-Bao' 'Chen, Yue-Hu' 'Wang, Feng-Ting' 'Wang, Shuang-Shuang' 'Qian, Shao-Song' _publ_section_title ; 2,3-Dibromo-6-methoxy-4-[(phenethylamino)methylidene]cyclohexa-2,5-dien-1-one methanol monosolvate ; _journal_coeditor_code ZQ2143 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o117 _journal_volume 68 _journal_year 2012 _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 104.047 _cell_angle_gamma 90.000 _cell_length_a 8.7525 _cell_length_b 16.3075 _cell_length_c 13.0009 _exptl_crystal_F_000 888.00 _reflns_d_resolution_high 0.8255 _cod_data_source_file zq2143Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' P21n in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 269.03 _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 2714.04 2845.79 119.16 o 4 0 0 7847.25 7527.87 323.84 o 6 0 0 56.38 51.64 51.93 o 8 0 0 203.80 219.08 73.34 o 10 0 0 233.63 101.83 100.81 o 1 1 0 8698.53 8247.10 226.86 o 2 1 0 1685.80 1576.24 50.94 o 3 1 0 7560.83 7092.23 202.62 o 4 1 0 4714.66 4486.79 136.54 o 5 1 0 1468.15 1568.45 65.58 o 6 1 0 503.89 470.84 49.81 o 7 1 0 1770.52 1629.48 97.22 o 8 1 0 190.88 154.93 66.47 o 9 1 0 116.89 -14.04 59.26 o 10 1 0 18.00 -41.86 68.93 o 0 2 0 795.18 680.20 43.80 o 1 2 0 8240.62 7942.61 530.58 o 2 2 0 29068.38 26338.05 720.50 o 3 2 0 4029.25 3834.20 115.83 o 4 2 0 1254.52 1149.79 53.83 o 5 2 0 670.98 625.08 43.72 o 6 2 0 1836.05 1662.22 75.46 o 7 2 0 0.97 -44.81 43.20 o 8 2 0 304.26 262.38 57.47 o 9 2 0 8.94 -48.76 57.05 o 10 2 0 0.97 -83.36 65.30 o 1 3 0 197.11 190.44 17.82 o 2 3 0 109.98 120.23 28.39 o 3 3 0 3590.90 3503.81 107.86 o 4 3 0 249.31 327.16 31.77 o 5 3 0 6419.51 5876.63 178.96 o 6 3 0 121.48 89.52 53.73 o 7 3 0 2.05 -44.28 44.59 o 8 3 0 9.02 35.25 69.35 o 9 3 0 282.37 239.59 67.29 o 10 3 0 1.66 -92.00 70.54 o 0 4 0 7937.71 8330.44 325.41 o 1 4 0 6466.45 6855.29 195.40 o 2 4 0 6870.92 6663.04 190.00 o 3 4 0 3674.77 3420.78 124.02 o 4 4 0 614.56 584.60 39.32 o 5 4 0 682.94 733.39 47.93 o 6 4 0 230.26 229.50 44.66 o 7 4 0 73.49 16.97 47.64 o 8 4 0 251.48 229.40 60.53 o 9 4 0 10.66 -70.05 64.27 o 10 4 0 0.18 -28.14 72.59 o 1 5 0 1127.48 1252.76 42.74 o 2 5 0 54.90 72.19 18.60 o 3 5 0 106.41 44.89 38.91 o 4 5 0 2520.33 2475.38 130.68 o 5 5 0 211.84 200.63 45.32 o 6 5 0 952.73 820.41 83.04 o 7 5 0 12.69 -45.05 47.12 o 8 5 0 79.88 126.71 58.93 o 9 5 0 50.64 50.04 79.79 o 0 6 0 8628.25 9547.66 375.60 o 1 6 0 2863.75 2994.25 89.77 o 2 6 0 5519.48 5277.37 153.81 o 3 6 0 1302.92 1180.37 66.43 o 4 6 0 1794.94 1877.42 85.23 o 5 6 0 130.54 195.11 48.11 o 6 6 0 10.49 20.79 51.59 o 7 6 0 0.20 16.91 56.53 o 8 6 0 37.09 61.32 67.91 o 9 6 0 89.93 112.02 79.72 o 1 7 0 2487.35 2482.71 78.01 o 2 7 0 34.59 63.22 31.47 o 3 7 0 68.07 53.38 27.09 o 4 7 0 1607.18 1680.83 80.84 o 5 7 0 242.82 300.76 52.14 o 6 7 0 1.34 12.38 55.79 o 7 7 0 0.86 -84.43 58.92 o 8 7 0 85.31 62.93 72.66 o 9 7 0 53.96 56.57 82.80 o 0 8 0 131.12 169.69 31.16 o 1 8 0 5414.37 5206.15 151.81 o 2 8 0 746.32 673.06 50.96 o 3 8 0 333.40 315.37 49.04 o 4 8 0 1552.27 1551.80 83.73 o 5 8 0 267.05 278.43 47.61 o 6 8 0 501.71 464.78 67.62 o 7 8 0 46.73 -5.24 63.99 o 8 8 0 86.37 67.25 76.74 o 9 8 0 3.02 82.80 83.34 o 1 9 0 462.83 353.56 29.84 o 2 9 0 12.74 21.36 25.88 o 3 9 0 3853.55 3951.70 126.22 o 4 9 0 1642.84 1586.49 87.43 o 5 9 0 536.83 428.90 52.70 o 6 9 0 0.95 26.24 51.91 o 7 9 0 337.17 572.12 70.91 o 8 9 0 136.28 150.79 69.19 o 9 9 0 4.21 -39.35 89.22 o 0 10 0 9653.63 8990.49 362.39 o 1 10 0 1.29 20.96 24.69 o 2 10 0 8.75 11.60 28.60 o 3 10 0 137.01 196.58 37.35 o 4 10 0 5969.33 5844.03 301.64 o 5 10 0 15.83 -28.64 47.43 o 6 10 0 458.57 578.32 65.20 o 7 10 0 116.67 179.32 65.01 o 8 10 0 76.42 80.54 70.20 o 1 11 0 2417.78 2289.86 80.94 o 2 11 0 11.30 60.43 32.05 o 3 11 0 3174.17 3274.87 112.59 o 4 11 0 114.10 221.59 56.26 o 5 11 0 6.48 -44.57 49.73 o 6 11 0 142.79 128.14 60.89 o 7 11 0 372.87 497.38 97.13 o 8 11 0 19.92 -67.21 73.01 o 0 12 0 818.23 885.66 70.12 o 1 12 0 753.06 664.40 44.79 o 2 12 0 5115.17 5405.40 165.95 o 3 12 0 535.97 590.68 74.06 o 4 12 0 51.75 56.45 57.45 o 5 12 0 38.28 -18.06 52.95 o 6 12 0 592.00 756.85 95.30 o 7 12 0 0.61 -68.96 65.90 o 8 12 0 143.80 14.75 79.40 o 1 13 0 1563.20 1807.80 227.29 o 2 13 0 229.42 404.77 81.29 o 3 13 0 16.07 -12.99 67.02 o 4 13 0 24.89 -69.30 77.31 o 5 13 0 1367.22 1902.24 458.22 o 6 13 0 0.28 7.99 122.77 o 7 13 0 0.30 -49.66 99.48 o 0 14 0 496.41 650.34 121.44 o 1 14 0 560.20 749.95 89.35 o 2 14 0 207.60 247.21 78.59 o 3 14 0 23.17 80.48 99.54 o 4 14 0 200.23 155.07 88.08 o 5 14 0 17.91 -125.00 83.33 o 6 14 0 105.76 10.82 108.83 o 7 14 0 43.40 29.12 110.96 o 1 15 0 221.60 342.25 85.16 o 2 15 0 6.41 49.69 96.22 o 3 15 0 394.63 480.90 95.31 o 4 15 0 29.22 -76.98 88.22 o 5 15 0 44.44 23.74 132.06 o 6 15 0 13.72 59.74 152.96 o 0 16 0 285.84 360.34 135.38 o 1 16 0 19.54 48.41 84.93 o 2 16 0 73.18 104.07 88.45 o 3 16 0 90.37 105.31 90.08 o 4 16 0 45.26 96.97 98.77 o 5 16 0 1.27 107.21 106.25 o 6 16 0 0.88 -24.24 176.19 o 1 17 0 1.26 62.57 90.75 o 2 17 0 27.76 -137.06 91.37 o 3 17 0 126.12 90.39 100.86 o 4 17 0 2.76 25.52 104.16 o 5 17 0 16.39 -97.62 151.30 o 0 18 0 16.81 14.60 134.71 o 1 18 0 109.22 229.50 104.65 o 2 18 0 2.69 -46.80 100.37 o 3 18 0 8.22 -156.63 104.81 o 4 18 0 1.69 165.77 134.05 o 1 19 0 26.30 72.81 108.67 o 2 19 0 0.83 -38.96 177.18 o -9 0 1 0.40 -2.50 83.06 o -7 0 1 1678.04 1672.32 116.09 o -5 0 1 7.42 3.58 39.59 o -3 0 1 16603.86 14705.83 576.93 o -1 0 1 3361.88 2924.52 168.56 o 1 0 1 7643.63 7722.41 428.69 o 3 0 1 20122.86 19062.54 744.65 o 5 0 1 544.48 550.29 58.83 o 7 0 1 1549.48 1438.67 107.31 o 9 0 1 0.54 -57.91 85.36 o -10 1 1 18.38 28.79 68.90 o -9 1 1 1.87 -81.57 54.38 o -8 1 1 53.10 5.20 50.64 o -7 1 1 5.34 -9.49 41.76 o -6 1 1 4.42 2.13 34.74 o -5 1 1 864.32 876.03 70.98 o -4 1 1 6868.81 6052.42 177.91 o -3 1 1 152.97 152.37 19.90 o -2 1 1 2188.82 2050.16 63.73 o -1 1 1 10620.48 9877.26 423.38 o 1 1 1 10164.05 9983.14 274.73 o 2 1 1 2315.78 2286.84 70.17 o 3 1 1 6096.47 5857.09 197.12 o 4 1 1 8334.80 7994.75 231.10 o 5 1 1 178.12 159.88 32.06 o 6 1 1 2258.99 2288.50 91.35 o 7 1 1 22.29 -26.53 44.67 o 8 1 1 72.35 -24.98 52.36 o 9 1 1 175.01 181.49 65.74 o 10 1 1 211.07 229.75 76.88 o -10 2 1 4.57 25.94 70.60 o -9 2 1 56.80 -63.68 56.20 o -8 2 1 311.01 355.53 58.06 o -7 2 1 8.96 -53.33 42.41 o -6 2 1 1747.98 1712.60 115.32 o -5 2 1 1274.12 1354.00 86.08 o -4 2 1 5255.32 4955.25 148.74 o -3 2 1 630.64 635.40 32.65 o -2 2 1 17700.14 16761.76 460.70 o -1 2 1 19741.87 19444.58 612.50 o 0 2 1 10047.74 10117.91 320.17 o 1 2 1 3455.09 3414.55 139.55 o 2 2 1 22448.29 20920.53 573.93 o 3 2 1 1600.68 1547.25 57.85 o 4 2 1 4398.25 4394.69 135.15 o 5 2 1 1326.14 1131.77 88.98 o 6 2 1 1653.34 1615.78 75.38 o 7 2 1 234.60 220.16 51.08 o 8 2 1 37.11 -38.42 73.08 o 9 2 1 291.50 251.16 69.41 o 10 2 1 95.48 97.69 83.39 o -10 3 1 0.77 -81.13 67.95 o -9 3 1 38.94 27.34 69.73 o -8 3 1 52.16 67.60 54.58 o -7 3 1 223.41 213.82 49.05 o -6 3 1 912.40 907.26 66.76 o -5 3 1 1102.69 1159.55 72.54 o -4 3 1 617.74 593.39 48.81 o -3 3 1 110.65 91.70 20.13 o -2 3 1 72377.09 64310.32 2015.66 o -1 3 1 5543.63 6185.21 198.84 o 0 3 1 3633.00 3778.37 123.24 o 1 3 1 11.14 -12.24 15.34 o 2 3 1 15709.02 14803.13 473.52 o 3 3 1 4574.40 4617.48 211.14 o 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126.27 o -1 5 1 396.52 464.60 22.40 o 0 5 1 5017.09 5144.49 145.38 o 1 5 1 10277.73 10157.56 282.51 o 2 5 1 442.50 508.78 30.29 o 3 5 1 280.94 306.79 36.81 o 4 5 1 60.37 -12.74 48.46 o 5 5 1 1108.78 1021.33 68.52 o 6 5 1 134.56 80.02 45.08 o 7 5 1 434.28 374.58 72.13 o 8 5 1 6.90 -48.63 58.74 o 9 5 1 15.04 -95.61 63.74 o -9 6 1 63.40 167.74 79.26 o -8 6 1 303.38 358.97 75.30 o -7 6 1 46.15 -3.61 70.47 o -6 6 1 2842.68 2862.35 125.71 o -5 6 1 828.81 811.91 140.07 o -4 6 1 1376.01 1450.18 73.91 o -3 6 1 68.23 97.60 24.53 o -2 6 1 1909.27 2052.18 67.44 o -1 6 1 28.94 21.93 14.56 o 0 6 1 1951.09 2006.83 63.14 o 1 6 1 27.93 70.87 45.65 o 2 6 1 502.83 587.93 54.41 o 3 6 1 2170.46 2074.99 75.53 o 4 6 1 2799.25 2406.08 131.39 o 5 6 1 1348.93 1294.59 84.49 o 6 6 1 110.27 74.37 73.19 o 7 6 1 488.23 435.52 72.15 o 8 6 1 164.43 141.33 73.17 o 9 6 1 22.48 -56.28 111.49 o -9 7 1 131.81 31.26 79.37 o -8 7 1 34.36 5.14 68.14 o -7 7 1 105.33 57.90 63.08 o -6 7 1 1566.14 1548.58 173.84 o -5 7 1 2658.16 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123.84 68.47 o -7 9 1 223.69 377.54 64.70 o -6 9 1 120.68 123.99 52.27 o -5 9 1 761.38 649.37 89.37 o -4 9 1 1512.57 1411.04 67.90 o -3 9 1 351.73 312.34 36.19 o -2 9 1 275.07 300.78 31.26 o -1 9 1 4272.00 4496.22 134.31 o 0 9 1 13736.53 13843.25 384.76 o 1 9 1 49.54 31.73 22.87 o 2 9 1 58.75 108.52 31.42 o 3 9 1 1131.20 1177.64 59.29 o 4 9 1 445.60 416.81 47.71 o 5 9 1 71.39 12.99 48.22 o 6 9 1 474.52 649.04 84.30 o 7 9 1 0.69 73.63 62.82 o 8 9 1 49.07 119.63 70.17 o -9 10 1 1.41 -99.45 92.33 o -8 10 1 3.10 -16.91 97.80 o -7 10 1 656.38 811.49 77.37 o -6 10 1 184.17 206.99 55.04 o -5 10 1 49.55 -6.97 46.92 o -4 10 1 16.15 -3.61 39.01 o -3 10 1 2677.69 2628.31 93.41 o -2 10 1 1625.35 1643.84 65.32 o -1 10 1 1109.60 1119.02 50.25 o 0 10 1 2148.73 2354.47 93.87 o 1 10 1 601.33 711.64 40.05 o 2 10 1 3.95 6.22 29.37 o 3 10 1 1866.52 1951.04 78.23 o 4 10 1 3.48 -8.13 46.70 o 5 10 1 22.87 -7.06 48.51 o 6 10 1 0.64 -0.64 56.29 o 7 10 1 441.30 448.75 73.21 o 8 10 1 19.72 88.56 71.54 o -8 11 1 16.44 -17.69 71.45 o -7 11 1 31.88 -8.36 64.36 o -6 11 1 255.95 416.56 64.08 o -5 11 1 4.88 -18.86 49.04 o -4 11 1 78.80 63.85 43.47 o -3 11 1 1743.35 1858.12 78.54 o -2 11 1 250.98 250.61 36.17 o -1 11 1 1033.49 1149.68 53.53 o 0 11 1 1224.36 1189.16 54.63 o 1 11 1 1136.86 1232.65 59.96 o 2 11 1 1824.57 1932.82 75.01 o 3 11 1 201.39 170.72 40.04 o 4 11 1 3112.20 2992.67 111.76 o 5 11 1 1.63 -37.99 75.27 o 6 11 1 124.97 140.56 63.25 o 7 11 1 1.80 82.06 69.92 o 8 11 1 17.64 16.80 78.26 o -8 12 1 7.05 -37.50 93.77 o -7 12 1 40.60 42.72 81.83 o -6 12 1 63.15 -20.93 71.16 o -5 12 1 860.62 941.70 86.93 o -4 12 1 369.04 365.76 84.96 o -3 12 1 160.82 165.43 51.66 o -2 12 1 227.81 214.64 78.90 o -1 12 1 1178.49 1349.26 74.25 o 0 12 1 0.14 44.63 57.68 o 1 12 1 267.74 308.75 46.00 o 2 12 1 561.01 505.41 54.56 o 3 12 1 1118.39 1050.81 74.12 o 4 12 1 32.90 14.85 52.03 o 5 12 1 288.00 387.00 164.91 o 6 12 1 576.04 652.22 92.57 o 7 12 1 4.22 1.37 109.48 o -7 13 1 9.47 31.25 86.92 o -6 13 1 26.24 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