#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/00/60/2006078.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_2006078_Fobs loop_ _publ_author_name 'Matos Beja, A.' 'Paix\~ao, J. A.' 'Ramos Silva, M.' 'Alte da Veiga, L.' 'd Rocha Gonsalves, A. M.' 'Pereira, M. M.' 'Serra, A. C.' _publ_section_title ; 2,4-Dibromo-5-hydroxybenzaldehyde ; _journal_issue 4 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 494 _journal_page_last 496 _journal_volume 53 _journal_year 1997 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _exptl_crystal_F_000 528.00 _[local]_cod_data_source_file na1276sup2.hkl _[local]_cod_data_source_block acs #BEGIN Tags that were not found in dictionaries: _shelx_title ' ACS 265; FEV./MAR.96' _shelx_refln_list_code 4 _shelx_f_calc_maximum 194.41 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries 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 24100.70 24806.15 910.79 o 4 0 0 279.36 315.45 39.49 o 1 1 0 6658.19 6564.71 274.33 o 2 1 0 2147.00 2144.93 31.43 o 3 1 0 1372.25 1542.59 53.43 o 4 1 0 951.04 1013.89 100.42 o 1 2 0 963.15 903.67 28.69 o 2 2 0 3737.73 3672.34 252.51 o 3 2 0 129.69 115.37 22.34 o 4 2 0 558.76 569.23 49.52 o 1 3 0 42.03 -35.90 80.38 o 2 3 0 13.59 25.57 95.40 o 3 3 0 98.39 -12.43 55.24 o 4 3 0 4.44 -91.24 74.33 o 0 4 0 17792.53 18195.10 149.06 o 1 4 0 4858.34 3963.02 885.17 o 2 4 0 1265.04 1136.78 139.50 o 3 4 0 1396.00 1360.26 58.90 o 4 4 0 27.52 -2.15 55.18 o 1 5 0 1788.53 1810.08 36.68 o 2 5 0 994.00 900.69 55.71 o 3 5 0 1248.33 1170.12 51.08 o 4 5 0 645.72 674.53 22.59 o 0 6 0 5857.25 6173.39 118.02 o 1 6 0 31389.94 30726.50 258.30 o 2 6 0 3264.18 3147.20 136.57 o 3 6 0 3338.38 3274.18 128.97 o 4 6 0 153.29 130.01 31.29 o 1 7 0 165.72 132.10 74.39 o 2 7 0 11.01 -99.97 92.69 o 3 7 0 2430.88 2407.08 44.45 o 4 7 0 11.35 12.85 81.95 o 0 8 0 616.59 595.83 25.39 o 1 8 0 3591.57 3495.13 49.99 o 2 8 0 96.71 55.95 140.99 o 3 8 0 234.22 249.36 24.08 o 4 8 0 82.49 62.50 58.62 o 1 9 0 2.68 -46.40 56.50 o 2 9 0 86.81 81.55 26.69 o 3 9 0 107.56 124.40 35.55 o 4 9 0 4.09 -119.75 84.93 o 0 10 0 728.05 781.25 31.13 o 1 10 0 4038.63 3820.85 55.86 o 2 10 0 1220.81 1186.51 65.74 o 3 10 0 154.34 41.13 68.30 o 4 10 0 313.60 308.76 64.61 o 1 11 0 445.95 411.70 26.78 o 2 11 0 319.57 334.23 15.27 o 3 11 0 1133.78 1089.28 31.17 o 0 12 0 11117.24 11472.54 210.97 o 1 12 0 4556.76 4541.94 67.95 o 2 12 0 4151.60 4211.08 50.77 o 3 12 0 408.09 425.63 41.75 o 1 13 0 125.18 97.18 50.21 o 2 13 0 687.30 644.01 18.77 o 3 13 0 136.89 118.94 54.74 o 0 14 0 2765.87 2830.37 143.64 o 1 14 0 98.20 -4.15 45.04 o 2 14 0 494.75 516.13 22.84 o 3 14 0 239.38 246.86 29.87 o 1 15 0 55.81 36.10 46.79 o 2 15 0 55.77 1.68 53.94 o 3 15 0 77.63 18.15 100.15 o 0 16 0 2920.91 2858.29 153.69 o 1 16 0 274.56 281.41 19.87 o 2 16 0 1021.69 1027.73 57.53 o 1 17 0 .11 -202.38 158.65 o 2 17 0 473.81 399.89 26.02 o 0 18 0 3816.71 3866.64 265.77 o 1 18 0 1203.39 1198.43 37.99 o 1 19 0 32.88 -110.30 97.30 o -3 0 1 589.88 584.95 27.09 o -1 0 1 8732.68 8768.74 152.58 o 1 0 1 26229.21 25650.48 208.02 o 3 0 1 5668.99 5712.67 113.60 o -4 1 1 66.06 67.84 61.48 o -3 1 1 1158.35 1179.24 35.38 o -2 1 1 1641.07 1623.39 27.15 o -1 1 1 1293.37 1184.17 47.09 o 1 1 1 308.72 299.27 12.45 o 2 1 1 1198.44 1247.55 109.58 o 3 1 1 1117.61 1120.99 37.06 o 4 1 1 19.78 -28.62 77.43 o -4 2 1 919.55 1020.11 43.24 o -3 2 1 1154.91 1175.60 42.46 o -2 2 1 3798.05 3526.41 161.64 o -1 2 1 6105.80 6038.09 128.46 o 0 2 1 129.97 155.37 8.70 o 1 2 1 6141.38 6228.81 183.73 o 2 2 1 2220.28 2132.12 160.25 o 3 2 1 812.06 863.76 16.95 o 4 2 1 157.95 51.79 44.25 o -4 3 1 6.51 -15.73 69.91 o -3 3 1 490.40 471.73 58.05 o -2 3 1 2115.49 2022.67 193.66 o -1 3 1 3909.56 3871.89 79.70 o 0 3 1 5456.79 5552.69 67.57 o 1 3 1 3669.85 3699.75 52.94 o 2 3 1 3465.40 3446.54 56.10 o 3 3 1 514.12 559.19 46.35 o 4 3 1 243.45 294.58 34.05 o -4 4 1 694.19 718.63 23.78 o -3 4 1 1332.56 1276.71 55.32 o -2 4 1 4603.74 4757.72 91.71 o -1 4 1 1524.99 1555.90 29.13 o 0 4 1 7910.36 8329.81 78.53 o 1 4 1 1490.11 1563.52 22.69 o 2 4 1 1321.11 1275.72 51.11 o 3 4 1 837.46 829.00 53.84 o 4 4 1 107.74 102.50 30.95 o -4 5 1 252.59 284.93 79.74 o -3 5 1 1449.27 1407.90 67.84 o -2 5 1 1079.05 1041.66 76.73 o -1 5 1 4124.30 2713.91 1013.92 o 0 5 1 1.37 -8.99 18.63 o 1 5 1 1778.30 1805.32 69.31 o 2 5 1 764.54 757.64 22.89 o 3 5 1 17.79 3.69 14.49 o 4 5 1 646.40 705.96 78.57 o -4 6 1 93.47 58.56 79.60 o -3 6 1 58.08 110.80 26.83 o -2 6 1 3443.35 3151.65 387.76 o -1 6 1 233.18 182.42 30.50 o 0 6 1 19227.88 19767.25 246.36 o 1 6 1 1195.30 1206.60 19.67 o 2 6 1 17527.48 17586.99 531.53 o 3 6 1 110.14 105.56 16.08 o 4 6 1 1656.13 1637.47 68.78 o -4 7 1 38.06 89.48 37.49 o -3 7 1 410.42 390.68 17.23 o -2 7 1 1021.57 899.15 134.61 o -1 7 1 1343.76 1217.73 65.67 o 0 7 1 93.15 71.24 25.71 o 1 7 1 5487.51 6056.11 115.42 o 2 7 1 356.22 385.40 24.32 o 3 7 1 808.92 784.39 17.98 o 4 7 1 245.47 228.52 79.25 o -4 8 1 24.11 4.46 33.60 o -3 8 1 3080.19 3088.07 62.12 o -2 8 1 164.93 168.39 49.30 o -1 8 1 5674.90 5451.17 438.44 o 0 8 1 6007.15 6606.23 91.29 o 1 8 1 115.40 124.16 20.12 o 2 8 1 1705.96 1691.22 29.75 o 3 8 1 6.73 -67.29 51.41 o 4 8 1 10.13 25.95 84.20 o -4 9 1 23.66 -71.51 59.58 o -3 9 1 389.60 395.37 18.34 o -2 9 1 701.81 702.33 21.57 o -1 9 1 6952.64 6837.63 96.45 o 0 9 1 742.67 726.90 25.10 o 1 9 1 3188.10 3256.36 127.24 o 2 9 1 124.28 103.60 41.16 o 3 9 1 543.23 523.82 18.74 o 4 9 1 15.14 42.41 35.72 o -4 10 1 62.68 102.88 49.97 o -3 10 1 1733.30 1700.30 78.26 o -2 10 1 60.51 89.61 18.24 o -1 10 1 5955.52 5810.86 92.48 o 0 10 1 2236.63 2455.27 205.45 o 1 10 1 1771.69 1715.56 29.44 o 2 10 1 2510.46 2429.21 44.59 o 3 10 1 180.02 165.60 31.84 o 4 10 1 129.87 187.23 35.99 o -3 11 1 57.75 -38.95 83.22 o -2 11 1 1508.12 1499.99 25.75 o -1 11 1 .88 80.34 120.21 o 0 11 1 1228.40 1233.91 45.13 o 1 11 1 83.28 -140.70 110.15 o 2 11 1 18.76 42.57 38.25 o 3 11 1 231.92 129.42 50.20 o -3 12 1 20.85 -90.00 77.80 o -2 12 1 526.31 525.42 17.40 o -1 12 1 2183.45 2205.22 37.88 o 0 12 1 5822.54 5853.18 97.11 o 1 12 1 7978.47 8145.73 113.56 o 2 12 1 2506.64 2497.66 44.54 o 3 12 1 1747.42 1733.68 67.27 o -3 13 1 535.54 528.29 53.05 o -2 13 1 821.04 840.60 19.32 o -1 13 1 2955.17 2979.33 49.68 o 0 13 1 2298.17 2312.69 28.98 o 1 13 1 33.66 -4.52 124.14 o 2 13 1 534.02 571.69 18.44 o 3 13 1 203.59 176.01 28.07 o -3 14 1 12.00 48.99 94.18 o -2 14 1 2451.97 2392.21 91.05 o -1 14 1 63.43 33.27 46.72 o 0 14 1 99.55 8.69 43.44 o 1 14 1 16.57 -42.86 61.30 o 2 14 1 8.12 -65.58 73.40 o 3 14 1 194.64 186.91 32.68 o -3 15 1 50.53 24.07 88.03 o -2 15 1 235.05 306.29 58.32 o -1 15 1 419.89 421.09 18.23 o 0 15 1 1520.25 1457.46 40.61 o 1 15 1 8.76 -168.64 66.50 o 2 15 1 1637.82 1612.52 47.45 o 3 15 1 30.86 -26.11 100.24 o -2 16 1 735.20 743.61 25.95 o -1 16 1 256.66 260.47 68.18 o 0 16 1 790.55 753.14 20.86 o 1 16 1 827.95 860.19 25.08 o 2 16 1 19.56 23.84 33.07 o -2 17 1 15.30 -46.42 65.00 o -1 17 1 520.62 527.28 25.86 o 0 17 1 13.90 -51.52 57.39 o 1 17 1 16.23 33.29 46.76 o 2 17 1 12.49 -50.45 51.08 o -1 18 1 908.30 884.38 26.18 o 0 18 1 805.38 833.29 24.41 o 1 18 1 1708.84 1703.04 59.10 o -1 19 1 153.83 165.47 29.23 o 0 19 1 442.71 422.33 112.86 o 1 19 1 253.25 238.47 110.92 o -4 0 2 30.92 -81.94 71.98 o -2 0 2 1667.28 1829.32 36.12 o 0 0 2 7688.39 7903.47 77.29 o 2 0 2 8705.03 9261.15 317.09 o 4 0 2 644.50 687.62 60.98 o -4 1 2 165.77 117.72 97.49 o -3 1 2 96.36 117.11 25.91 o -2 1 2 465.34 473.86 24.80 o -1 1 2 35748.49 34303.42 1486.77 o 0 1 2 33.25 9.35 52.02 o 1 1 2 13595.68 12410.15 358.40 o 2 1 2 156.81 228.54 41.20 o 3 1 2 753.79 665.91 77.01 o 4 1 2 170.44 97.30 43.80 o -4 2 2 563.42 590.16 92.11 o -3 2 2 4053.79 3964.57 114.49 o -2 2 2 4842.36 4693.80 222.03 o -1 2 2 34764.91 33912.93 609.06 o 0 2 2 443.64 470.24 12.49 o 1 2 2 9803.04 9799.31 209.88 o 2 2 2 348.01 323.10 19.99 o 3 2 2 168.85 184.02 15.22 o 4 2 2 118.46 90.36 60.90 o -4 3 2 28.65 -33.63 55.92 o -3 3 2 137.73 112.40 23.86 o -2 3 2 262.99 268.90 95.47 o -1 3 2 9227.71 9033.21 144.34 o 0 3 2 11629.76 12008.81 334.24 o 1 3 2 19657.56 18953.24 189.42 o 2 3 2 5663.29 5850.82 99.35 o 3 3 2 4834.52 4635.96 68.65 o 4 3 2 705.59 777.10 33.37 o -4 4 2 548.77 590.47 23.97 o -3 4 2 2659.71 2497.33 127.67 o -2 4 2 5906.91 5107.38 910.52 o -1 4 2 7269.11 6906.42 130.96 o 0 4 2 7341.41 7543.71 83.10 o 1 4 2 5047.51 5228.12 140.90 o 2 4 2 5.91 10.43 42.04 o 3 4 2 75.85 68.45 67.90 o 4 4 2 172.62 133.07 57.47 o -4 5 2 34.02 32.90 55.86 o -3 5 2 241.07 266.34 55.42 o -2 5 2 730.29 740.47 25.98 o -1 5 2 24.74 -13.87 41.55 o 0 5 2 5206.42 5358.08 91.53 o 1 5 2 2536.13 2708.47 37.55 o 2 5 2 2641.25 2719.86 167.47 o 3 5 2 950.79 911.07 20.65 o 4 5 2 110.44 11.95 85.50 o -4 6 2 1.88 -14.69 62.66 o -3 6 2 .33 18.64 55.50 o -2 6 2 269.14 309.79 54.96 o -1 6 2 202.31 192.41 48.30 o 0 6 2 112.40 38.39 71.93 o 1 6 2 96.07 62.38 52.07 o 2 6 2 747.57 825.51 24.64 o 3 6 2 1762.34 1777.53 50.42 o 4 6 2 440.48 457.97 22.06 o -4 7 2 4.42 -19.33 31.98 o -3 7 2 11.39 .94 62.59 o -2 7 2 887.58 815.54 119.93 o -1 7 2 691.12 592.12 54.48 o 0 7 2 7010.86 7394.83 95.25 o 1 7 2 2239.03 2450.31 50.38 o 2 7 2 5140.49 5371.47 154.34 o 3 7 2 62.16 105.86 30.75 o 4 7 2 483.60 523.41 25.96 o -4 8 2 1305.82 1331.93 52.66 o -3 8 2 13.24 30.26 39.03 o -2 8 2 7190.70 7246.56 129.93 o -1 8 2 60.98 41.80 23.24 o 0 8 2 13615.77 14036.54 142.26 o 1 8 2 192.84 199.59 25.43 o 2 8 2 83.69 69.85 39.42 o 3 8 2 135.21 103.82 39.95 o 4 8 2 524.42 537.91 24.18 o -4 9 2 72.63 40.30 44.07 o -3 9 2 109.63 106.99 39.44 o -2 9 2 1425.46 1403.90 17.24 o -1 9 2 505.83 513.17 23.11 o 0 9 2 10532.83 10104.78 157.68 o 1 9 2 1774.05 1921.40 29.34 o 2 9 2 7407.87 7243.69 144.12 o 3 9 2 532.41 554.23 27.41 o 4 9 2 1179.98 1302.25 38.41 o -4 10 2 500.28 523.00 26.19 o -3 10 2 545.75 575.32 22.36 o -2 10 2 4149.16 4183.73 43.62 o -1 10 2 1840.67 1784.88 28.68 o 0 10 2 4480.55 4479.13 62.28 o 1 10 2 484.93 528.35 36.27 o 2 10 2 226.08 253.23 70.40 o 3 10 2 72.99 105.21 37.61 o -3 11 2 .52 68.53 51.46 o -2 11 2 129.38 48.03 74.10 o -1 11 2 1075.79 1109.16 20.25 o 0 11 2 867.01 866.37 36.39 o 1 11 2 1219.81 1197.54 42.95 o 2 11 2 694.75 664.63 16.94 o 3 11 2 71.23 102.74 59.23 o -3 12 2 36.89 44.17 29.34 o -2 12 2 2.88 -60.79 66.74 o -1 12 2 21.63 9.59 51.71 o 0 12 2 .65 -60.36 41.61 o 1 12 2 241.01 227.08 26.69 o 2 12 2 601.07 613.04 17.79 o 3 12 2 253.95 250.21 35.57 o -3 13 2 71.96 -113.71 87.66 o -2 13 2 17.21 -7.80 24.80 o -1 13 2 626.12 629.13 16.66 o 0 13 2 820.10 791.14 44.48 o 1 13 2 2156.01 2149.42 57.07 o 2 13 2 278.91 294.66 17.91 o 3 13 2 1095.77 1082.02 52.14 o -3 14 2 1716.54 1799.25 55.54 o -2 14 2 275.25 294.80 20.18 o -1 14 2 4687.70 4730.20 62.79 o 0 14 2 29.66 7.41 54.86 o 1 14 2 1616.45 1656.43 29.81 o 2 14 2 361.13 348.53 20.47 o 3 14 2 3.25 27.70 75.33 o -3 15 2 38.60 -82.95 75.41 o -2 15 2 30.61 8.26 51.52 o -1 15 2 3134.32 3192.16 47.68 o 0 15 2 .93 -3.34 64.06 o 1 15 2 5521.08 5512.39 54.86 o 2 15 2 14.17 20.59 81.78 o -2 16 2 32.89 59.48 32.09 o -1 16 2 2550.25 2589.85 60.52 o 0 16 2 22.89 -75.59 93.82 o 1 16 2 983.52 910.34 110.48 o 2 16 2 51.32 -2.44 40.17 o -2 17 2 .02 -36.70 36.23 o -1 17 2 270.68 267.91 50.07 o 0 17 2 70.74 32.38 30.14 o 1 17 2 295.95 259.24 98.55 o 2 17 2 6.04 -5.75 93.32 o -1 18 2 17.42 -157.90 89.68 o 0 18 2 194.84 31.44 91.55 o 1 18 2 17.03 -18.11 34.28 o -1 19 2 212.54 290.42 62.18 o 0 19 2 422.20 433.26 57.44 o -3 0 3 361.25 367.98 18.08 o -1 0 3 30.08 -64.81 71.28 o 1 0 3 5772.39 5801.84 385.87 o 3 0 3 927.08 945.74 32.09 o -4 1 3 86.58 18.49 58.93 o -3 1 3 2199.15 2291.08 48.23 o -2 1 3 204.79 152.13 75.78 o -1 1 3 6486.15 6404.05 289.01 o 0 1 3 822.20 832.99 17.10 o 1 1 3 2533.95 2446.51 56.95 o 2 1 3 2195.82 2136.30 180.32 o 3 1 3 497.59 501.79 24.49 o 4 1 3 553.51 577.25 22.23 o -4 2 3 220.00 223.54 62.98 o -3 2 3 676.21 686.17 18.58 o -2 2 3 3767.25 3458.48 277.33 o -1 2 3 1460.45 1458.50 28.52 o 0 2 3 12968.93 13616.29 802.23 o 1 2 3 238.34 200.13 31.83 o 2 2 3 3662.93 3708.43 57.46 o 3 2 3 .65 23.01 55.32 o 4 2 3 4.48 -24.32 25.15 o -4 3 3 69.23 58.03 36.60 o -3 3 3 42.95 16.52 34.49 o -2 3 3 3.55 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55.66 o -3 7 3 38.98 72.76 65.61 o -2 7 3 5596.69 5545.18 108.20 o -1 7 3 506.03 431.00 57.14 o 0 7 3 3519.01 3491.98 49.91 o 1 7 3 6170.00 6164.70 233.68 o 2 7 3 658.39 688.19 28.11 o 3 7 3 2973.62 2882.99 81.48 o 4 7 3 39.30 51.88 83.18 o -4 8 3 137.80 68.48 34.79 o -3 8 3 1212.70 1261.41 21.46 o -2 8 3 36.56 47.93 22.74 o -1 8 3 6923.33 6568.31 296.49 o 0 8 3 483.67 591.18 20.25 o 1 8 3 7481.02 7480.74 372.68 o 2 8 3 57.18 49.77 18.14 o 3 8 3 626.90 634.65 18.84 o 4 8 3 34.89 -107.09 90.70 o -4 9 3 33.09 53.63 92.93 o -3 9 3 53.52 16.93 71.04 o -2 9 3 .38 -29.33 51.66 o -1 9 3 2739.56 2809.72 57.79 o 0 9 3 68.83 75.97 29.59 o 1 9 3 9407.53 9578.59 190.65 o 2 9 3 192.05 180.58 44.23 o 3 9 3 2489.94 2534.64 109.55 o 4 9 3 126.82 85.33 63.43 o -4 10 3 12.88 -172.08 133.38 o -3 10 3 516.82 532.38 21.42 o -2 10 3 495.83 449.63 41.61 o -1 10 3 3852.90 3857.92 147.86 o 0 10 3 2941.78 2892.02 66.57 o 1 10 3 2234.40 2332.60 92.85 o 2 10 3 1311.59 1267.93 28.14 o 3 10 3 .89 -43.07 35.20 o -3 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