#------------------------------------------------------------------------------ #$Date: 2016-04-02 23:52:14 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180924 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/04/2200474.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_2200474_Fobs loop_ _publ_author_name 'Duclos, S\'everine' 'Therrien, Bruno' 'Ward, Thomas R.' _publ_section_title ; 5-Bromo-2-hydroxybenzene-1,3-dicarbaldehyde ; _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o884 _journal_page_last o885 _journal_volume 57 _journal_year 2001 _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 96.843 _cell_angle_gamma 90.000 _cell_length_a 7.5206 _cell_length_b 3.9367 _cell_length_c 25.8809 _exptl_crystal_F_000 448.00 _reflns_d_resolution_high 0.7888 _cod_data_source_file cv6044Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' sev1 in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 158.48 _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 14864.06 13646.99 3235.91 o 4 0 0 184.25 106.21 43.66 o 6 0 0 1038.03 1077.44 33.17 o 8 0 0 30.58 27.60 8.76 o 1 1 0 1410.01 1527.50 86.44 o 2 1 0 1113.48 1145.12 100.24 o 3 1 0 551.42 647.36 42.06 o 4 1 0 1162.02 1158.05 55.46 o 5 1 0 26.43 20.16 3.75 o 6 1 0 2561.28 2509.19 132.79 o 7 1 0 1.42 5.51 12.34 o 8 1 0 1006.88 1052.35 58.78 o 9 1 0 11.71 26.54 11.41 o 0 2 0 6143.16 5448.57 157.24 o 1 2 0 920.48 970.21 32.41 o 2 2 0 5735.56 5656.65 319.46 o 3 2 0 5.87 5.91 2.37 o 4 2 0 2712.22 2682.16 210.66 o 5 2 0 9.69 12.93 8.21 o 6 2 0 70.21 54.03 11.94 o 7 2 0 26.21 36.56 8.36 o 8 2 0 10.07 -6.10 6.10 o 1 3 0 69.57 64.25 3.64 o 2 3 0 253.01 268.81 6.86 o 3 3 0 6.28 1.23 6.47 o 4 3 0 111.96 97.83 4.85 o 5 3 0 48.76 41.14 10.08 o 6 3 0 515.66 515.96 23.62 o 7 3 0 8.05 23.69 18.58 o 0 4 0 373.38 440.00 18.58 o 1 4 0 34.72 41.04 5.97 o 2 4 0 430.15 441.71 14.07 o 3 4 0 636.32 681.44 48.70 o 4 4 0 554.48 555.71 22.82 o -9 0 1 668.45 656.02 26.01 o -7 0 1 2295.55 2530.40 70.86 o -5 0 1 2831.66 2207.23 670.88 o -3 0 1 1870.77 1554.07 406.83 o -1 0 1 434.49 418.98 83.99 o 1 0 1 467.56 484.63 35.79 o 3 0 1 720.78 708.67 144.76 o 5 0 1 1496.21 1334.84 382.81 o 7 0 1 1058.39 1165.28 36.62 o 9 0 1 979.70 912.64 32.64 o -9 1 1 10.80 43.26 10.62 o -8 1 1 12.05 7.28 11.94 o -7 1 1 63.82 74.88 6.19 o -6 1 1 10.91 8.99 12.58 o -5 1 1 1142.08 1193.59 55.23 o -4 1 1 182.07 163.79 4.49 o -3 1 1 3251.66 3441.10 215.54 o -2 1 1 616.65 623.92 42.45 o -1 1 1 2367.24 2395.54 122.46 o 0 1 1 1462.96 1431.54 41.12 o 1 1 1 14161.40 13437.13 560.80 o 2 1 1 3795.16 3876.77 335.85 o 3 1 1 15413.67 15411.73 1025.75 o 4 1 1 41.64 44.99 4.94 o 5 1 1 2198.52 2207.62 129.85 o 6 1 1 8.99 16.52 6.40 o 7 1 1 1082.82 1058.02 85.05 o 8 1 1 6.58 10.29 21.36 o 9 1 1 9.41 1.86 9.29 o -8 2 1 93.27 48.30 10.62 o -7 2 1 1402.44 1308.78 28.87 o -6 2 1 0.51 -2.65 4.51 o -5 2 1 2178.74 2118.14 41.93 o -4 2 1 13.71 15.64 4.44 o -3 2 1 1936.08 1805.58 166.91 o -2 2 1 11.64 18.10 4.20 o -1 2 1 4.36 6.35 1.57 o 0 2 1 6.01 0.34 3.22 o 1 2 1 121.94 111.37 2.90 o 2 2 1 83.90 81.75 7.32 o 3 2 1 1595.47 1655.41 107.24 o 4 2 1 60.94 56.46 3.77 o 5 2 1 1596.41 1623.22 88.76 o 6 2 1 326.29 279.11 29.06 o 7 2 1 448.23 444.25 19.37 o 8 2 1 4.36 -7.17 7.17 o -7 3 1 303.44 260.79 10.88 o -6 3 1 14.48 28.59 6.19 o -5 3 1 227.81 218.39 18.31 o -4 3 1 182.83 179.83 7.87 o -3 3 1 1553.98 1477.47 80.48 o -2 3 1 81.80 91.63 4.12 o -1 3 1 3927.58 3925.20 59.65 o 0 3 1 689.66 697.77 34.80 o 1 3 1 1641.90 1536.58 50.91 o 2 3 1 57.87 66.49 3.75 o 3 3 1 2324.99 2150.43 67.67 o 4 3 1 301.18 288.98 7.75 o 5 3 1 825.71 743.90 33.44 o 6 3 1 163.92 137.48 12.47 o 7 3 1 2.49 0.36 6.10 o -4 4 1 0.50 10.35 7.70 o -3 4 1 742.25 734.29 34.10 o -2 4 1 18.31 30.79 4.87 o -1 4 1 90.99 106.22 6.46 o 0 4 1 2.36 -0.13 4.50 o 1 4 1 115.49 104.51 17.78 o 2 4 1 12.16 8.62 6.10 o 3 4 1 343.90 348.42 29.19 o 4 4 1 12.12 -6.90 6.90 o -8 0 2 259.68 221.86 13.80 o -6 0 2 10.80 1.58 6.37 o -4 0 2 4629.56 3883.89 1163.03 o -2 0 2 15471.87 13707.64 2895.56 o 0 0 2 3743.72 4041.96 553.31 o 2 0 2 3691.35 3805.20 565.52 o 4 0 2 6414.10 6181.61 1234.55 o 6 0 2 2256.12 2543.67 70.06 o 8 0 2 234.69 221.86 14.33 o -8 1 2 1340.75 1343.99 29.91 o -7 1 2 165.90 177.95 34.90 o -6 1 2 2660.31 2789.47 172.44 o -5 1 2 217.31 207.58 14.78 o -4 1 2 3038.61 3272.44 162.58 o -3 1 2 26.12 25.82 1.63 o -2 1 2 1204.86 1073.38 87.78 o -1 1 2 102.84 111.82 6.09 o 0 1 2 1320.73 1357.21 27.76 o 1 1 2 775.97 762.75 41.33 o 2 1 2 763.84 726.05 53.93 o 3 1 2 41.26 50.86 3.18 o 4 1 2 2779.76 2786.12 212.90 o 5 1 2 129.56 130.89 9.50 o 6 1 2 3384.73 3338.26 231.14 o 7 1 2 21.87 12.94 8.89 o 8 1 2 726.32 719.34 35.30 o 9 1 2 18.73 50.42 11.41 o -8 2 2 16.83 5.84 7.96 o -7 2 2 16.74 14.72 7.70 o -6 2 2 169.69 150.88 14.60 o -5 2 2 3.81 6.90 5.04 o -4 2 2 1565.89 1561.57 116.62 o -3 2 2 101.19 110.47 12.36 o -2 2 2 2174.32 2393.33 166.48 o -1 2 2 1.64 6.11 1.41 o 0 2 2 7068.13 6512.96 94.92 o 1 2 2 159.71 160.27 6.09 o 2 2 2 4130.19 3684.81 187.44 o 3 2 2 7.24 12.83 1.92 o 4 2 2 2301.42 2278.21 159.21 o 5 2 2 65.17 76.58 5.63 o 6 2 2 1648.75 1711.08 122.83 o 7 2 2 515.17 454.86 19.90 o 8 2 2 119.94 135.08 12.74 o -7 3 2 306.66 289.21 13.40 o -6 3 2 569.73 551.73 24.02 o -5 3 2 67.93 61.50 7.03 o -4 3 2 1130.40 1138.17 25.14 o -3 3 2 16.16 21.15 3.42 o -2 3 2 1337.87 1393.10 53.64 o -1 3 2 0.67 9.19 6.78 o 0 3 2 338.61 358.80 12.07 o 1 3 2 88.10 84.10 4.78 o 2 3 2 209.99 171.98 10.91 o 3 3 2 72.98 74.22 7.36 o 4 3 2 119.73 108.36 14.09 o 5 3 2 1.87 15.87 5.06 o 6 3 2 434.70 434.83 13.51 o 7 3 2 0.82 19.68 9.69 o -4 4 2 365.84 409.48 19.11 o -3 4 2 1.02 2.65 6.37 o -2 4 2 622.96 744.80 60.64 o -1 4 2 71.52 78.30 6.10 o 0 4 2 1121.28 1192.92 50.29 o 1 4 2 85.60 81.43 6.00 o 2 4 2 887.68 864.66 102.83 o 3 4 2 18.69 17.07 4.88 o 4 4 2 318.94 303.06 15.92 o -9 0 3 618.87 629.48 25.21 o -7 0 3 2810.25 2724.39 75.37 o -5 0 3 3421.17 2887.08 546.55 o -3 0 3 22774.87 19463.10 5563.56 o -1 0 3 7340.33 5720.07 1124.15 o 1 0 3 1292.85 1523.07 33.57 o 3 0 3 33.02 48.46 10.35 o 5 0 3 2718.96 2953.41 79.08 o 7 0 3 2451.84 2484.75 69.79 o -8 1 3 40.62 65.03 6.61 o -7 1 3 0.48 -3.42 3.42 o -6 1 3 24.93 23.14 9.43 o -5 1 3 275.52 263.49 31.85 o -4 1 3 242.06 262.42 10.32 o -3 1 3 3128.00 3057.31 205.07 o -2 1 3 453.23 479.71 37.84 o -1 1 3 25116.90 25922.72 2200.50 o 0 1 3 383.75 412.65 6.73 o 1 1 3 11259.52 10465.78 490.08 o 2 1 3 270.63 289.47 24.74 o 3 1 3 4109.97 3876.80 245.99 o 4 1 3 9.73 11.50 2.67 o 5 1 3 1521.83 1509.57 90.79 o 6 1 3 15.23 16.72 15.79 o 7 1 3 660.66 695.53 62.50 o 8 1 3 2.23 5.02 16.32 o -8 2 3 43.43 46.18 10.35 o -7 2 3 1882.15 1806.07 77.36 o -6 2 3 3.75 13.36 14.99 o -5 2 3 2041.28 1920.46 38.56 o -4 2 3 134.31 128.07 4.49 o -3 2 3 1316.01 1317.13 97.77 o -2 2 3 101.11 111.32 9.60 o -1 2 3 1306.09 1228.45 43.03 o 0 2 3 0.13 2.25 1.66 o 1 2 3 214.83 192.78 4.60 o 2 2 3 23.62 24.99 3.70 o 3 2 3 515.70 496.17 23.30 o 4 2 3 59.32 55.14 8.16 o 5 2 3 681.69 733.63 34.47 o 6 2 3 372.57 363.57 27.15 o 7 2 3 392.38 424.08 19.11 o -7 3 3 99.81 87.70 28.40 o -6 3 3 7.00 25.20 22.03 o -5 3 3 345.31 329.91 14.20 o -4 3 3 274.91 314.49 10.60 o -3 3 3 323.74 306.38 11.17 o -2 3 3 163.31 157.60 20.83 o -1 3 3 1527.50 1486.92 73.31 o 0 3 3 1.96 9.38 2.84 o 1 3 3 2456.12 2538.61 73.37 o 2 3 3 45.40 42.80 5.92 o 3 3 3 2358.93 2289.74 97.63 o 4 3 3 28.33 35.52 8.68 o 5 3 3 703.32 645.28 16.61 o 6 3 3 25.57 10.27 5.14 o 7 3 3 62.04 63.96 19.51 o -4 4 3 209.76 195.59 13.80 o -3 4 3 171.13 169.58 12.21 o -2 4 3 2.05 13.37 10.35 o -1 4 3 8.31 9.98 4.41 o 0 4 3 194.85 214.71 9.55 o 1 4 3 33.89 34.00 5.44 o 2 4 3 0.03 10.55 11.28 o 3 4 3 32.82 31.85 10.08 o 4 4 3 105.67 126.59 11.68 o -8 0 4 1.14 5.04 7.17 o -6 0 4 76.03 69.60 14.46 o -4 0 4 5104.59 4760.39 1073.46 o -2 0 4 8190.24 6786.46 1427.74 o 0 0 4 1578.97 1693.77 269.93 o 2 0 4 9696.94 10510.34 965.41 o 4 0 4 7347.69 7101.13 1158.91 o 6 0 4 2608.99 2509.17 69.26 o 8 0 4 94.35 75.10 9.82 o -8 1 4 605.63 610.20 31.05 o -7 1 4 104.32 74.69 10.29 o -6 1 4 1877.78 1897.21 92.26 o -5 1 4 411.95 399.73 31.95 o -4 1 4 2518.68 2505.68 76.37 o -3 1 4 119.25 142.77 8.41 o -2 1 4 4531.23 4568.92 260.24 o -1 1 4 11358.45 11819.80 512.05 o 0 1 4 12642.59 11774.61 229.69 o 1 1 4 103.98 120.73 9.50 o 2 1 4 2.55 6.61 0.90 o 3 1 4 889.95 1039.96 63.97 o 4 1 4 663.43 690.92 53.17 o 5 1 4 72.87 73.24 9.50 o 6 1 4 518.03 593.50 25.06 o 7 1 4 84.39 91.12 14.99 o 8 1 4 1069.21 1039.84 24.86 o -8 2 4 20.06 4.25 8.23 o -7 2 4 6.53 -1.06 5.16 o -6 2 4 58.97 63.92 5.97 o -5 2 4 91.05 85.43 5.72 o -4 2 4 1374.66 1374.81 28.24 o -3 2 4 193.28 189.09 10.04 o -2 2 4 2024.23 2155.40 359.32 o -1 2 4 3067.11 3258.40 211.66 o 0 2 4 4742.87 4380.06 138.13 o 1 2 4 267.78 282.44 5.04 o 2 2 4 9203.18 8387.09 412.72 o 3 2 4 63.05 62.87 4.24 o 4 2 4 2546.10 2529.12 143.22 o 5 2 4 115.97 102.08 10.80 o 6 2 4 1226.78 1236.33 84.05 o 7 2 4 49.39 52.18 6.46 o -7 3 4 17.44 15.75 25.74 o -6 3 4 818.78 861.91 26.01 o -5 3 4 2.14 22.65 14.99 o -4 3 4 3826.61 3907.29 74.39 o -3 3 4 265.37 277.37 9.38 o -2 3 4 673.19 611.22 28.26 o -1 3 4 157.21 172.48 5.33 o 0 3 4 45.32 44.09 7.45 o 1 3 4 70.18 82.29 8.31 o 2 3 4 24.67 17.15 2.52 o 3 3 4 60.97 56.13 5.72 o 4 3 4 365.43 342.64 8.71 o 5 3 4 101.53 91.29 6.46 o 6 3 4 484.83 422.49 18.31 o 7 3 4 26.50 7.17 10.08 o -5 4 4 30.32 -8.49 8.49 o -4 4 4 85.67 73.51 9.82 o -3 4 4 1.84 -1.64 4.30 o -2 4 4 297.82 301.35 10.60 o -1 4 4 112.19 129.02 17.91 o 0 4 4 859.25 964.62 47.50 o 1 4 4 87.73 118.18 7.10 o 2 4 4 960.99 971.55 59.18 o 3 4 4 12.70 6.60 5.51 o 4 4 4 393.66 411.94 15.26 o -9 0 5 585.64 515.90 22.29 o -7 0 5 1523.88 1632.62 48.03 o -5 0 5 3655.76 3245.13 476.89 o -3 0 5 551.46 464.69 94.48 o -1 0 5 6046.31 5130.91 577.39 o 1 0 5 8378.47 9310.59 396.48 o 3 0 5 139.00 166.45 29.72 o 5 0 5 2102.83 2346.49 64.22 o 7 0 5 393.95 426.20 18.58 o -8 1 5 20.96 0.53 6.90 o -7 1 5 145.46 133.16 13.96 o -6 1 5 38.91 50.44 15.14 o -5 1 5 147.44 121.96 18.36 o -4 1 5 13.44 30.14 4.39 o -3 1 5 2298.42 2321.90 103.37 o -2 1 5 123.89 143.51 3.31 o -1 1 5 17820.63 17995.27 551.33 o 0 1 5 1.47 4.26 1.13 o 1 1 5 10562.52 10001.25 742.57 o 2 1 5 39.46 47.89 4.26 o 3 1 5 6997.66 6811.68 255.05 o 4 1 5 1.45 5.79 1.82 o 5 1 5 5085.35 5337.74 219.44 o 6 1 5 505.63 578.80 25.33 o 7 1 5 610.29 606.93 16.61 o 8 1 5 50.31 45.91 6.56 o -8 2 5 4.40 -5.24 5.24 o -7 2 5 725.15 712.60 24.81 o -6 2 5 62.26 41.60 5.35 o -5 2 5 557.47 546.09 14.26 o -4 2 5 112.85 104.50 5.53 o -3 2 5 3580.21 3371.58 175.22 o -2 2 5 925.77 976.90 20.36 o -1 2 5 2541.14 2550.40 239.40 o 0 2 5 747.09 799.05 13.06 o 1 2 5 31.65 29.52 1.65 o 2 2 5 208.74 187.41 14.26 o 3 2 5 851.03 932.22 54.26 o 4 2 5 0.12 -0.67 2.18 o 5 2 5 249.10 252.54 11.90 o 6 2 5 438.27 397.86 31.10 o 7 2 5 962.00 1047.55 89.70 o -7 3 5 83.60 88.09 8.62 o -6 3 5 6.88 20.88 5.78 o -5 3 5 41.04 27.08 5.24 o -4 3 5 174.88 166.75 13.80 o -3 3 5 505.54 532.51 37.95 o -2 3 5 92.91 96.90 6.90 o -1 3 5 1536.52 1498.78 42.46 o 0 3 5 18.75 16.58 3.35 o 1 3 5 1738.51 1788.21 28.90 o 2 3 5 264.51 276.49 21.64 o 3 3 5 1697.06 1586.80 99.65 o 4 3 5 118.97 100.30 5.14 o 5 3 5 773.87 720.12 37.37 o 6 3 5 98.79 61.60 9.02 o 7 3 5 336.53 316.33 17.52 o -5 4 5 495.60 517.76 21.50 o -4 4 5 33.15 43.86 10.08 o -3 4 5 388.62 421.04 13.20 o -2 4 5 57.87 69.14 6.28 o -1 4 5 341.19 356.41 26.41 o 0 4 5 6.38 11.32 4.41 o 1 4 5 77.73 92.18 9.02 o 2 4 5 8.26 12.43 5.24 o 3 4 5 6.10 2.95 16.45 o 4 4 5 11.21 21.92 6.00 o -8 0 6 602.42 607.45 23.35 o -6 0 6 280.42 252.97 30.12 o -4 0 6 255.61 190.81 48.83 o -2 0 6 3147.56 2711.29 438.67 o 0 0 6 4769.71 5031.88 814.54 o 2 0 6 19160.21 20142.08 1900.16 o 4 0 6 8280.09 7936.29 1287.62 o 6 0 6 3408.51 3685.33 99.25 o 8 0 6 1252.26 1192.88 39.28 o -8 1 6 1276.98 1238.79 40.07 o -7 1 6 20.21 18.10 6.62 o -6 1 6 2460.26 1803.83 439.95 o -5 1 6 132.25 131.60 12.30 o -4 1 6 7413.47 7003.75 384.38 o -3 1 6 263.83 261.96 12.98 o -2 1 6 3467.42 3482.99 54.51 o -1 1 6 1681.47 1673.62 98.59 o 0 1 6 104.10 104.94 8.20 o 1 1 6 398.81 419.20 34.24 o 2 1 6 8.20 11.32 1.56 o 3 1 6 21.05 30.64 4.33 o 4 1 6 31.62 29.62 2.95 o 5 1 6 255.30 246.06 19.67 o 6 1 6 10.76 20.72 3.76 o 7 1 6 43.48 38.72 6.24 o 8 1 6 533.00 557.36 32.77 o -8 2 6 16.98 25.32 6.90 o -7 2 6 65.03 76.50 19.77 o -6 2 6 0.11 -1.96 3.74 o -5 2 6 58.37 71.49 14.73 o -4 2 6 6.31 4.10 3.28 o -3 2 6 295.09 302.91 8.91 o -2 2 6 1796.46 1880.37 85.59 o -1 2 6 23.63 16.53 2.49 o 0 2 6 5768.15 5453.68 135.89 o 1 2 6 26.92 30.92 1.67 o 2 2 6 5863.83 5609.40 238.33 o 3 2 6 765.06 813.88 49.48 o 4 2 6 2603.48 2581.96 136.36 o 5 2 6 166.89 157.59 8.01 o 6 2 6 1469.85 1455.93 92.40 o 7 2 6 28.73 54.22 6.83 o -7 3 6 64.77 52.55 9.29 o -6 3 6 925.50 952.97 29.46 o -5 3 6 69.17 58.10 6.10 o -4 3 6 757.55 794.00 51.22 o -3 3 6 1.22 -8.62 8.62 o -2 3 6 903.21 858.49 40.87 o -1 3 6 45.70 39.71 3.84 o 0 3 6 918.22 883.45 15.83 o 1 3 6 14.34 23.26 4.72 o 2 3 6 69.25 84.31 11.49 o 3 3 6 26.65 36.85 5.87 o 4 3 6 27.55 39.17 4.13 o 5 3 6 23.29 22.49 11.99 o 6 3 6 190.29 178.60 11.94 o 7 3 6 1.68 -11.68 11.68 o -5 4 6 8.42 13.27 9.82 o -4 4 6 0.90 -3.88 7.43 o -3 4 6 0.56 4.03 6.31 o -2 4 6 177.04 186.36 8.52 o -1 4 6 46.85 53.83 5.62 o 0 4 6 492.72 506.50 14.26 o 1 4 6 64.94 49.10 14.73 o 2 4 6 1303.22 1281.84 111.06 o 3 4 6 79.76 73.12 7.13 o 4 4 6 625.73 667.02 35.03 o -9 0 7 363.55 343.67 17.25 o -7 0 7 1112.20 1014.98 79.75 o -5 0 7 4221.84 3784.12 576.94 o -3 0 7 9701.53 7852.84 1519.57 o -1 0 7 14296.24 11864.44 1141.40 o 1 0 7 435.50 535.27 19.90 o 3 0 7 316.23 287.64 43.52 o 5 0 7 1241.62 1347.60 39.54 o 7 0 7 518.56 509.26 20.70 o 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