#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:54:19 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181116 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/96/2219687.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_2219687_Fobs loop_ _publ_author_name 'Betz, Richard' 'Kl\"ufers, Peter' 'Mayer, Peter' _publ_section_title ; 2,3,4,5,6-Pentabromophenol ; _journal_coeditor_code RK2109 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1921 _journal_volume 64 _journal_year 2008 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 112.118 _cell_angle_gamma 90.000 _cell_length_a 32.3058 _cell_length_b 3.9957 _cell_length_c 16.1887 _exptl_crystal_F_000 1760.00 _reflns_d_resolution_high 0.7678 _cod_data_source_file rk2109Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' Brom-Phenol' _shelx_refln_list_code 4 _shelx_f_calc_maximum 919.10 _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' '-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 6 0 0 1817.01 1970.64 64.68 o 8 0 0 160232.34 156887.72 5362.27 o 10 0 0 41337.73 42368.62 1524.14 o 12 0 0 3281.92 3623.11 190.76 o 14 0 0 12782.04 13294.65 484.20 o 16 0 0 71639.28 72707.87 2554.51 o 18 0 0 12736.44 13326.05 427.46 o 20 0 0 6.46 37.03 56.87 o 22 0 0 65375.95 66486.92 2164.50 o 24 0 0 5954.34 6155.67 220.77 o 26 0 0 179627.39 191502.67 6197.00 o 28 0 0 13385.62 14038.65 681.34 o 30 0 0 42651.85 44114.89 2122.98 o 32 0 0 346.42 377.28 117.32 o 34 0 0 31180.02 34728.30 1688.54 o 36 0 0 2948.39 3395.96 252.94 o 38 0 0 859.74 1143.01 167.19 o 1 1 0 6342.97 6201.37 140.58 o 3 1 0 2327.39 2461.64 52.78 o 5 1 0 10209.28 10120.42 197.60 o 7 1 0 2499.15 2749.56 59.17 o 9 1 0 343662.03 351659.66 8905.53 o 11 1 0 17825.92 17484.85 414.53 o 13 1 0 69874.38 71730.45 1868.42 o 15 1 0 3444.58 3616.60 103.18 o 17 1 0 307404.59 315239.31 8494.72 o 19 1 0 3186.87 3186.52 100.30 o 21 1 0 1776.80 1917.95 76.98 o 23 1 0 7404.18 7943.79 307.20 o 25 1 0 7697.94 7614.32 235.99 o 27 1 0 4322.94 4834.99 153.79 o 29 1 0 81.64 79.27 55.68 o 31 1 0 2338.86 2669.41 155.20 o 33 1 0 411.56 457.01 156.24 o 35 1 0 3464.83 3410.96 194.18 o 37 1 0 757.10 408.63 164.35 o 0 2 0 152077.67 146662.03 4868.24 o 2 2 0 90.21 147.59 25.74 o 4 2 0 2697.41 2542.30 58.46 o 6 2 0 1285.30 1215.87 35.58 o 8 2 0 62718.94 63147.93 1353.57 o 10 2 0 197.15 201.80 22.41 o 12 2 0 17097.86 17189.62 359.27 o 14 2 0 13686.17 13591.74 286.28 o 16 2 0 5949.61 5837.22 184.89 o 18 2 0 4123.05 4029.78 114.60 o 20 2 0 9268.01 9428.40 263.48 o 22 2 0 28141.21 29682.13 814.66 o 24 2 0 1.53 4.29 64.08 o 26 2 0 20525.40 21202.92 778.27 o 28 2 0 1509.83 1328.93 100.59 o 30 2 0 10195.86 9815.51 471.96 o 32 2 0 5.99 -41.25 106.81 o 34 2 0 14665.22 15381.19 980.11 o 1 3 0 23743.91 23752.84 505.32 o 3 3 0 43883.51 44469.52 937.39 o 5 3 0 35654.73 36440.34 745.36 o 7 3 0 17.57 55.09 29.79 o 9 3 0 6599.32 7100.05 164.29 o 11 3 0 62.35 42.84 33.49 o 13 3 0 1685.51 1763.60 59.65 o 15 3 0 2152.57 2192.31 71.33 o 17 3 0 4767.31 4580.53 151.93 o 19 3 0 2102.42 2082.49 127.12 o 21 3 0 586.30 554.23 105.16 o 23 3 0 7401.05 7610.90 302.91 o 25 3 0 20054.29 20219.52 964.26 o 27 3 0 549.29 858.35 105.30 o 29 3 0 4385.83 4033.91 355.21 o 31 3 0 5915.22 4961.31 403.42 o 0 4 0 9189.14 9196.52 374.21 o 2 4 0 2792.84 2902.95 89.31 o 4 4 0 6120.10 5999.89 168.95 o 6 4 0 4112.45 4177.49 137.98 o 8 4 0 10884.16 11229.79 349.25 o 10 4 0 772.94 883.32 63.57 o 12 4 0 17552.66 19096.39 569.30 o 14 4 0 25296.56 26387.15 879.76 o 16 4 0 26175.13 26337.99 1254.14 o 18 4 0 53.24 28.70 102.79 o 20 4 0 4933.76 4559.36 440.72 o 22 4 0 1445.17 1238.47 195.95 o 24 4 0 329.00 581.28 434.16 o 1 5 0 3469.80 3721.27 228.15 o 3 5 0 8213.18 9092.76 479.50 o 5 5 0 6933.76 6694.64 437.32 o 7 5 0 334.34 267.59 179.70 o 9 5 0 860.09 1074.91 196.44 o -37 1 1 9570.70 9792.34 506.95 o -35 1 1 793.72 684.84 203.54 o -33 1 1 202.58 74.87 108.91 o -31 1 1 1806.15 2294.65 141.28 o -29 1 1 253.12 354.46 64.17 o -27 1 1 6303.66 6736.75 208.43 o -25 1 1 1758.04 1697.87 111.59 o -23 1 1 35568.95 37192.38 1023.36 o -21 1 1 27028.67 28053.54 722.48 o -19 1 1 62.03 60.87 37.91 o -17 1 1 10302.69 10725.12 273.83 o -15 1 1 2689.02 3220.03 104.04 o -13 1 1 3713.91 3689.38 109.02 o -11 1 1 72030.85 70362.91 1773.86 o -9 1 1 377.56 346.70 20.57 o -7 1 1 32078.02 30868.86 677.30 o -5 1 1 0.92 22.80 12.55 o -3 1 1 13462.03 13884.60 275.71 o -1 1 1 20167.12 20395.00 432.23 o 1 1 1 7643.58 8081.51 194.65 o 3 1 1 85095.73 83378.56 1881.68 o 5 1 1 122827.85 122240.23 2700.77 o 7 1 1 6578.57 6410.09 125.04 o 9 1 1 1917.00 1901.10 43.23 o 11 1 1 454.19 615.48 26.01 o 13 1 1 464.66 644.31 29.55 o 15 1 1 6591.79 6086.66 152.97 o 17 1 1 570.70 377.17 47.80 o 19 1 1 45159.20 46133.93 1207.25 o 21 1 1 5390.03 5843.09 139.29 o 23 1 1 590.04 645.10 37.84 o 25 1 1 8437.39 8928.83 226.32 o 27 1 1 179.90 255.49 33.52 o 29 1 1 10726.37 11213.45 523.38 o 31 1 1 14099.97 15401.07 653.67 o 33 1 1 1651.86 1690.68 123.24 o 35 1 1 2446.37 2284.72 158.07 o 37 1 1 39.12 77.25 98.94 o -36 2 1 9722.52 10465.47 662.77 o -34 2 1 10348.02 10197.60 735.08 o -32 2 1 7389.78 7708.75 448.13 o -30 2 1 121.56 184.39 114.80 o -28 2 1 6091.08 6583.17 283.08 o -26 2 1 552.16 572.21 75.08 o -24 2 1 32.82 -9.59 60.07 o -22 2 1 10226.15 10644.51 298.92 o -20 2 1 42109.52 42311.55 1131.97 o -18 2 1 1744.21 1751.05 74.92 o -16 2 1 8108.83 7867.28 174.96 o -14 2 1 90294.08 91067.85 1970.38 o -12 2 1 50967.33 50630.36 1058.65 o -10 2 1 3965.31 4266.20 87.73 o -8 2 1 10725.94 11139.89 232.02 o -6 2 1 78401.95 78093.86 1576.15 o -4 2 1 32157.82 31430.96 677.40 o -2 2 1 13354.35 12577.43 281.30 o 0 2 1 5199.86 5408.99 113.97 o 2 2 1 61258.50 60516.75 1195.58 o 4 2 1 15061.49 14788.36 319.97 o 6 2 1 64230.63 63701.39 1437.59 o 8 2 1 3819.09 3898.83 86.76 o 10 2 1 28280.37 28250.19 542.37 o 12 2 1 30557.32 30807.70 572.39 o 14 2 1 35017.91 34815.83 727.10 o 16 2 1 7313.26 6851.69 169.02 o 18 2 1 2876.50 2870.73 89.10 o 20 2 1 40100.74 41735.24 1220.81 o 22 2 1 64941.14 67539.52 1947.46 o 24 2 1 7072.09 7166.07 281.08 o 26 2 1 23.39 -72.86 72.86 o 28 2 1 22811.92 23775.59 1023.63 o 30 2 1 2092.80 1874.14 136.74 o 32 2 1 479.59 846.46 126.81 o 34 2 1 82.25 36.27 148.80 o -31 3 1 3520.37 3397.21 255.30 o -29 3 1 46.10 -3.99 95.40 o -27 3 1 3799.46 3705.70 213.03 o -25 3 1 6077.34 5904.37 253.41 o -23 3 1 40650.15 42653.21 1508.30 o -21 3 1 16331.99 16288.51 593.13 o -19 3 1 391.41 449.34 53.56 o -17 3 1 8467.38 8507.07 230.05 o -15 3 1 1105.43 1191.40 50.96 o -13 3 1 788.54 747.44 39.50 o -11 3 1 42381.35 44946.13 1088.81 o -9 3 1 19.15 46.77 32.95 o -7 3 1 18938.28 18969.65 433.99 o -5 3 1 2557.15 2633.11 87.24 o -3 3 1 753.32 847.67 43.72 o -1 3 1 2843.15 2903.62 71.16 o 1 3 1 1831.86 1756.68 52.33 o 3 3 1 63753.93 65657.77 1316.02 o 5 3 1 57890.48 59013.00 1215.18 o 7 3 1 1661.99 1703.91 63.71 o 9 3 1 2678.04 2809.78 84.97 o 11 3 1 2687.40 2572.89 86.43 o 13 3 1 2827.74 2630.81 84.28 o 15 3 1 9073.53 9276.32 254.68 o 17 3 1 190.63 191.51 50.46 o 19 3 1 18781.17 19745.71 779.28 o 21 3 1 907.37 911.03 85.43 o 23 3 1 91.62 88.35 88.51 o 25 3 1 4354.39 4349.15 392.60 o 27 3 1 7.21 2.62 105.42 o 29 3 1 6401.00 6444.16 424.21 o -24 4 1 3.23 27.96 141.72 o -22 4 1 270.34 26.86 112.10 o -20 4 1 310.52 270.75 110.81 o -18 4 1 396.84 235.61 122.86 o -16 4 1 1806.50 1712.41 107.81 o -14 4 1 9482.73 9518.15 307.99 o -12 4 1 6006.62 6161.42 217.22 o -10 4 1 547.94 498.36 64.93 o -8 4 1 1620.53 1643.09 72.05 o -6 4 1 6677.29 6383.33 211.08 o -4 4 1 3290.04 3342.48 107.26 o -2 4 1 1904.06 1905.80 67.75 o 0 4 1 1145.63 1026.83 52.87 o 2 4 1 87.44 56.92 39.15 o 4 4 1 343.80 440.53 50.74 o 6 4 1 31.11 104.93 43.42 o 8 4 1 498.83 540.61 57.09 o 10 4 1 483.97 432.39 42.97 o 12 4 1 1805.15 1648.23 83.94 o 14 4 1 2381.47 2303.50 116.47 o 16 4 1 1493.56 1571.95 151.06 o 18 4 1 649.77 684.03 105.51 o 20 4 1 3518.86 3166.90 345.33 o 22 4 1 3388.15 2930.02 490.35 o 24 4 1 255.56 -163.88 176.58 o -11 5 1 2465.00 3246.57 337.43 o -9 5 1 1.28 86.83 111.42 o -7 5 1 1078.83 1269.74 158.37 o -5 5 1 917.19 1094.37 146.64 o -3 5 1 511.36 535.41 172.21 o -1 5 1 80.70 193.46 107.60 o 1 5 1 263.43 262.92 172.90 o 3 5 1 0.96 -20.42 97.57 o 5 5 1 24.69 9.10 106.96 o 7 5 1 1.95 32.18 139.75 o 9 5 1 240.26 212.93 190.42 o -40 0 2 17994.60 18967.84 1095.72 o -38 0 2 1327.04 1208.26 217.37 o -36 0 2 821.70 843.39 173.18 o -34 0 2 9050.52 9445.68 448.47 o -32 0 2 12133.53 12233.81 617.84 o -30 0 2 1784.54 1833.64 95.09 o -28 0 2 2676.82 2793.53 280.73 o -26 0 2 72420.36 71251.27 4074.12 o -24 0 2 77.01 219.86 82.58 o -22 0 2 79290.45 73054.38 3854.91 o -20 0 2 44010.31 39504.60 2727.79 o -18 0 2 387076.34 345262.28 17502.85 o -16 0 2 20015.75 19600.27 1070.83 o -14 0 2 149245.45 142875.22 9377.13 o -12 0 2 3875.45 3630.87 154.83 o -10 0 2 51950.72 50006.87 1683.49 o -8 0 2 94996.53 98027.91 3770.45 o -6 0 2 4089.06 3753.87 178.74 o 2 0 2 1540.39 1757.56 81.78 o 4 0 2 12627.48 12576.54 356.98 o 6 0 2 17878.51 17583.46 562.74 o 10 0 2 15638.99 14770.11 460.07 o 12 0 2 1009.48 839.42 49.24 o 14 0 2 2994.85 3112.03 100.78 o 16 0 2 134552.52 134431.98 4182.56 o 18 0 2 17802.51 18827.12 698.31 o 20 0 2 1661.87 1837.07 83.27 o 22 0 2 3155.25 2854.12 130.13 o 24 0 2 6574.76 6641.49 228.46 o 26 0 2 67.62 64.33 75.25 o 28 0 2 59.53 27.24 55.69 o 30 0 2 37445.46 37271.65 1590.46 o 32 0 2 3246.16 2849.37 161.54 o 34 0 2 47027.04 48297.36 3011.48 o 36 0 2 2140.34 2086.26 189.77 o -39 1 2 10390.22 10818.45 612.11 o -37 1 2 7447.25 8322.49 457.51 o -35 1 2 40614.84 50740.55 2419.11 o -33 1 2 5389.97 6123.96 256.16 o -31 1 2 68148.24 82481.09 3404.99 o -29 1 2 7613.08 8319.23 265.08 o -27 1 2 29662.27 32765.45 1223.36 o -25 1 2 4955.04 5210.24 185.14 o -23 1 2 9411.88 10117.48 259.44 o -21 1 2 3408.66 3818.88 106.34 o -19 1 2 3498.03 3766.56 109.98 o -17 1 2 18.79 79.64 57.93 o -15 1 2 9369.14 9335.47 245.22 o -13 1 2 235.34 358.74 68.97 o -11 1 2 1838.03 1842.69 44.30 o -9 1 2 528335.31 537551.06 15972.64 o -7 1 2 1793.54 1873.18 41.21 o -5 1 2 89853.50 90787.63 1925.81 o -3 1 2 29004.48 28735.88 573.17 o -1 1 2 685200.19 646747.81 36055.26 o 1 1 2 14154.27 14315.07 343.41 o 3 1 2 7236.38 7028.67 158.04 o 5 1 2 1182.91 1248.71 32.07 o 7 1 2 746.04 772.50 28.52 o 9 1 2 9029.29 9108.54 192.39 o 11 1 2 1842.48 1953.18 47.19 o 13 1 2 8519.40 8468.26 193.77 o 15 1 2 819.71 985.24 59.12 o 17 1 2 142879.13 146816.03 3776.65 o 19 1 2 5457.40 5168.42 138.25 o 21 1 2 57670.35 58682.03 1392.85 o 23 1 2 4566.18 4748.06 148.85 o 25 1 2 116226.52 127557.32 3350.29 o 27 1 2 2500.00 2558.48 89.17 o 29 1 2 3596.10 3713.52 122.59 o 31 1 2 3781.55 3815.82 146.41 o 33 1 2 3084.30 2735.88 167.56 o 35 1 2 939.86 898.68 119.87 o -36 2 2 0.05 -24.60 136.09 o -34 2 2 4722.43 5573.85 511.23 o -32 2 2 878.69 991.74 161.88 o -30 2 2 18.86 -32.01 81.32 o -28 2 2 1.35 -46.13 76.25 o -26 2 2 40164.72 43035.08 1234.27 o -24 2 2 14.60 -12.80 62.92 o -22 2 2 7682.77 7719.94 217.14 o -20 2 2 1509.07 1470.52 115.82 o -18 2 2 65723.05 67660.93 1944.84 o -16 2 2 1259.76 1295.03 44.70 o -14 2 2 29485.24 29678.93 618.01 o -12 2 2 11883.39 11587.70 234.06 o -10 2 2 15168.87 15614.22 319.38 o -8 2 2 1078.33 1136.72 36.23 o -6 2 2 16573.29 16520.29 311.06 o -4 2 2 18805.01 18469.26 393.15 o -2 2 2 1030.22 1262.74 40.57 o 0 2 2 75834.73 76454.22 1583.21 o 2 2 2 2953.93 2958.56 66.86 o 4 2 2 7836.59 7735.84 168.82 o 6 2 2 194.91 290.54 29.93 o 8 2 2 169514.14 174966.72 4235.37 o 10 2 2 259.21 340.23 34.28 o 12 2 2 2045.83 2317.15 67.36 o 14 2 2 597.42 624.53 34.69 o 16 2 2 51199.77 50401.68 1123.15 o 18 2 2 1355.32 1451.68 55.18 o 20 2 2 1333.12 1286.30 53.31 o 22 2 2 3076.65 3113.99 114.19 o 24 2 2 4095.98 4056.24 156.14 o 26 2 2 624.80 683.51 68.91 o 28 2 2 2352.67 2592.03 150.62 o 30 2 2 9684.35 9738.67 538.61 o 32 2 2 100.46 8.03 89.85 o 34 2 2 6189.75 5661.53 411.00 o -33 3 2 1653.62 894.33 251.55 o -31 3 2 138.42 236.85 105.12 o -29 3 2 1252.49 1577.00 174.60 o -27 3 2 457.14 247.86 83.31 o -25 3 2 9208.17 9514.60 383.38 o -23 3 2 12097.03 11851.66 563.96 o -21 3 2 7172.16 6831.30 347.39 o -19 3 2 679.79 652.67 50.94 o -17 3 2 64020.04 66301.92 1800.80 o -15 3 2 15793.70 16319.24 415.09 o -13 3 2 9291.46 9787.87 211.38 o -11 3 2 1218.04 1255.07 62.24 o -9 3 2 9357.99 9360.46 226.53 o -7 3 2 2049.16 2104.01 64.38 o -5 3 2 1375.84 1391.87 50.28 o -3 3 2 434.49 408.40 65.94 o -1 3 2 4286.34 4294.46 106.24 o 1 3 2 125.58 155.14 28.93 o 3 3 2 20535.84 21102.92 431.98 o 5 3 2 32242.72 32852.39 712.89 o 7 3 2 34841.40 35984.81 790.06 o 9 3 2 8488.09 8428.04 202.74 o 11 3 2 31261.27 32275.95 814.02 o 13 3 2 29059.03 29042.72 728.06 o 15 3 2 511.88 517.41 25.82 o 17 3 2 1098.25 1036.74 73.02 o 19 3 2 585.43 698.90 85.17 o 21 3 2 1112.08 1229.05 89.24 o 23 3 2 2574.59 2481.70 268.21 o 25 3 2 5788.63 6263.05 521.35 o 27 3 2 1250.66 1280.71 179.95 o 29 3 2 32.33 357.24 169.30 o -26 4 2 3751.99 3519.93 585.09 o -24 4 2 0.29 29.28 99.07 o -22 4 2 366.04 419.66 90.29 o -20 4 2 557.92 829.56 130.29 o -18 4 2 1050.67 1140.63 99.13 o -16 4 2 2042.43 1946.90 133.30 o -14 4 2 2364.72 2099.98 100.87 o -12 4 2 8378.29 8480.82 359.19 o -10 4 2 1613.90 1639.38 106.76 o -8 4 2 19826.34 21218.48 587.06 o -6 4 2 29896.82 32393.67 868.70 o -4 4 2 25818.83 27942.76 745.18 o -2 4 2 1918.94 1894.60 64.97 o 0 4 2 11671.71 12354.61 290.64 o 2 4 2 5962.85 5956.13 173.70 o 4 4 2 7815.63 7907.60 225.41 o 6 4 2 2816.44 2812.94 110.07 o 8 4 2 4611.79 4516.20 160.15 o 10 4 2 2101.82 2141.14 87.73 o 12 4 2 996.73 876.58 70.43 o 14 4 2 2068.70 2021.08 153.73 o 16 4 2 5138.49 5729.86 581.40 o 18 4 2 132.49 395.08 144.75 o 20 4 2 5535.06 5290.06 480.37 o 22 4 2 13557.93 14522.23 1001.16 o -11 5 2 697.95 923.31 291.58 o -9 5 2 56.69 -117.49 124.26 o -7 5 2 162.00 392.71 141.85 o -5 5 2 220.56 215.94 143.43 o -3 5 2 5.75 -12.06 204.90 o -1 5 2 1175.66 1100.89 130.51 o 1 5 2 188.38 164.26 94.05 o 3 5 2 7619.61 7612.15 402.92 o 5 5 2 10275.57 11765.30 627.94 o 7 5 2 4479.80 5030.67 448.32 o -39 1 3 328.50 437.33 135.49 o -37 1 3 1187.52 1585.98 180.92 o -35 1 3 2483.85 2279.29 149.25 o -33 1 3 67.45 152.41 70.10 o -31 1 3 6530.08 7584.46 289.26 o -29 1 3 17791.46 18735.69 675.35 o -27 1 3 2188.49 2156.25 159.08 o -25 1 3 68.49 6.53 50.00 o -23 1 3 3285.09 3551.40 110.19 o -21 1 3 1688.67 1943.12 76.13 o -19 1 3 11459.09 12367.46 310.63 o -17 1 3 6598.66 7075.31 211.44 o -15 1 3 112333.56 112275.27 3160.32 o -13 1 3 44323.78 43261.63 983.62 o -11 1 3 2145.52 2235.75 58.80 o -9 1 3 9319.11 9347.54 213.50 o -7 1 3 945.20 1169.02 29.06 o -5 1 3 2055.10 1955.20 50.82 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