#------------------------------------------------------------------------------ #$Date: 2011-11-08 16:24:06 +0200 (Tue, 08 Nov 2011) $ #$Revision: 29951 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/82/2018247.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_2018247_Fobs loop_ _publ_author_name 'Jones, Peter G.' 'Hopf, Henning' 'Silaghi, Anamaria' 'N\"ather, Christian' _publ_section_title ; Concomitant but disappearing: two polymorphs of 1,4-bis(tribromomethyl)benzene ; _journal_coeditor_code FA3260 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o405 _journal_page_last o408 _journal_volume 67 _journal_year 2011 _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 94.486 _cell_angle_gamma 90.000 _cell_length_a 6.3150 _cell_length_b 9.8178 _cell_length_c 9.8398 _exptl_crystal_F_000 524.00 _reflns_d_resolution_high 0.6941 _[local]_cod_data_source_file fa3260Iasup2.hkl _[local]_cod_data_source_block Ia #BEGIN Tags that were not found in dictionaries: _shelx_title ' bromai in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 239.32 _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 52306.31 49161.84 277.62 o 4 0 0 550.19 566.60 42.60 o 6 0 0 37.66 40.21 42.64 o 8 0 0 561.20 593.07 154.58 o 1 1 0 572.63 611.03 11.19 o 2 1 0 23898.47 23748.60 90.41 o 3 1 0 2.66 7.61 15.30 o 4 1 0 10764.50 10825.99 66.11 o 5 1 0 1428.47 1453.43 36.20 o 6 1 0 77.98 80.67 32.29 o 7 1 0 877.25 912.42 66.10 o 8 1 0 9.72 32.27 94.21 o 0 2 0 18423.37 17864.68 62.15 o 1 2 0 1459.93 1514.43 15.43 o 2 2 0 5019.12 5171.88 25.69 o 3 2 0 3448.10 3565.96 26.58 o 4 2 0 3591.30 3607.27 34.15 o 5 2 0 1853.06 1873.70 35.51 o 6 2 0 1534.76 1524.05 56.49 o 7 2 0 48.52 66.69 46.12 o 8 2 0 1028.17 1009.25 94.74 o 1 3 0 752.67 754.61 12.94 o 2 3 0 2443.21 2517.58 29.56 o 3 3 0 2545.90 2578.63 26.87 o 4 3 0 202.88 208.51 16.94 o 5 3 0 1878.30 1904.94 48.44 o 6 3 0 5134.05 5225.51 84.91 o 7 3 0 1957.49 1941.64 62.88 o 8 3 0 3243.05 3243.86 116.62 o 0 4 0 7753.95 7936.67 75.79 o 1 4 0 6.23 25.62 11.15 o 2 4 0 19946.03 19794.79 65.26 o 3 4 0 18.77 29.09 27.57 o 4 4 0 23421.55 23069.52 141.43 o 5 4 0 519.78 540.11 38.79 o 6 4 0 4087.07 4056.80 75.64 o 7 4 0 604.68 569.10 76.55 o 8 4 0 487.54 545.95 90.36 o 1 5 0 2187.69 2186.54 23.78 o 2 5 0 1179.45 1228.20 28.48 o 3 5 0 443.68 394.23 15.15 o 4 5 0 1271.21 1267.47 43.03 o 5 5 0 2.18 12.12 36.92 o 6 5 0 10359.37 10311.60 129.34 o 7 5 0 102.52 126.78 73.82 o 8 5 0 3077.62 3001.43 136.75 o 0 6 0 1353.32 1396.78 35.63 o 1 6 0 129.06 134.05 16.70 o 2 6 0 1045.19 1023.10 32.21 o 3 6 0 1492.59 1450.42 44.37 o 4 6 0 8421.49 8359.26 91.82 o 5 6 0 988.26 1018.93 52.97 o 6 6 0 2754.01 2826.25 92.85 o 7 6 0 678.08 750.60 83.53 o 8 6 0 38.59 27.41 145.49 o 1 7 0 150.98 161.95 19.83 o 2 7 0 7687.67 7467.47 77.81 o 3 7 0 1229.31 1260.53 46.10 o 4 7 0 2641.15 2671.13 70.82 o 5 7 0 1398.55 1443.16 72.43 o 6 7 0 184.07 178.04 70.17 o 7 7 0 1466.41 1500.76 112.61 o 0 8 0 24662.63 24043.30 196.81 o 1 8 0 151.71 160.33 38.72 o 2 8 0 10921.63 10937.18 121.66 o 3 8 0 1042.86 1132.77 59.59 o 4 8 0 1.24 45.10 51.66 o 5 8 0 444.39 356.83 63.59 o 6 8 0 405.40 391.75 76.51 o 7 8 0 258.33 282.23 107.86 o 1 9 0 5247.47 5154.87 85.06 o 2 9 0 9560.29 9295.69 119.79 o 3 9 0 1269.46 1324.95 63.75 o 4 9 0 5903.49 5995.50 104.63 o 5 9 0 434.24 422.80 70.78 o 6 9 0 62.19 63.87 81.13 o 0 10 0 10492.90 10580.07 160.65 o 1 10 0 537.19 555.75 62.05 o 2 10 0 1857.07 1917.98 90.29 o 3 10 0 2271.42 2277.98 97.01 o 4 10 0 68.65 74.86 76.25 o 5 10 0 1599.64 1544.03 106.74 o 6 10 0 11.79 47.74 119.95 o 1 11 0 171.43 178.16 74.98 o 2 11 0 1585.87 1593.37 103.08 o 3 11 0 2.73 19.45 90.77 o 4 11 0 84.39 101.28 91.99 o 5 11 0 1182.48 1332.51 147.90 o 0 12 0 215.74 279.63 140.80 o 1 12 0 0.84 5.28 94.64 o 2 12 0 465.55 544.37 96.93 o 3 12 0 12.72 18.42 94.07 o 4 12 0 1552.24 1746.34 199.15 o 1 13 0 1799.01 1733.77 139.79 o 2 13 0 131.58 91.74 227.78 o 3 13 0 2106.40 1958.95 255.07 o 0 14 0 62.14 36.65 241.97 o 1 14 0 86.73 5.36 243.86 o -7 0 1 19939.77 19593.79 293.29 o -5 0 1 12293.08 12009.94 118.84 o -3 0 1 314.33 311.90 24.50 o -1 0 1 3359.16 3479.04 24.55 o 1 0 1 1567.06 1676.93 23.07 o 3 0 1 5254.32 5631.60 65.42 o 5 0 1 1773.79 1746.53 59.17 o 7 0 1 3579.52 3558.31 115.49 o -8 1 1 80.03 131.35 80.84 o -7 1 1 23.27 15.64 63.60 o -6 1 1 25.82 42.92 36.15 o -5 1 1 10231.68 10332.15 99.28 o -4 1 1 135.79 157.51 22.31 o -3 1 1 16386.56 16383.02 58.95 o -2 1 1 4757.69 4921.01 26.13 o -1 1 1 3894.63 4055.09 18.29 o 0 1 1 2786.34 2877.80 15.92 o 1 1 1 3583.47 3756.32 19.54 o 2 1 1 15283.61 15380.61 68.44 o 3 1 1 12174.77 12361.41 57.47 o 4 1 1 6355.93 6459.22 56.19 o 5 1 1 9317.19 9402.93 88.40 o 6 1 1 1208.60 1234.66 44.43 o 7 1 1 125.26 113.15 51.59 o 8 1 1 95.14 129.57 96.33 o -8 2 1 34.67 74.03 70.64 o -7 2 1 4236.29 4332.78 96.33 o -6 2 1 493.20 489.77 54.06 o -5 2 1 1776.86 1778.39 37.27 o -4 2 1 2027.69 2032.43 29.06 o -3 2 1 6425.26 6528.65 32.89 o -2 2 1 2362.85 2372.75 22.44 o -1 2 1 2209.83 2274.55 13.25 o 0 2 1 166.54 189.10 13.31 o 1 2 1 13368.61 13420.59 47.68 o 2 2 1 2822.66 2943.56 26.30 o 3 2 1 8681.39 8755.73 42.93 o 4 2 1 6849.23 6876.22 49.03 o 5 2 1 4.30 2.98 24.45 o 6 2 1 7528.41 7324.63 96.12 o 7 2 1 2856.65 2764.75 75.35 o 8 2 1 2999.60 3086.07 112.10 o -8 3 1 119.57 157.28 69.53 o -7 3 1 2.95 11.88 55.27 o -6 3 1 506.31 522.58 50.53 o -5 3 1 1283.99 1336.30 42.07 o -4 3 1 1223.29 1204.74 26.22 o -3 3 1 1426.56 1434.15 21.58 o -2 3 1 3440.88 3283.25 27.25 o -1 3 1 33682.09 32862.26 120.52 o 0 3 1 18808.34 18795.20 83.74 o 1 3 1 29825.86 29082.21 148.03 o 2 3 1 13439.59 13253.11 86.77 o 3 3 1 9.29 13.83 15.59 o 4 3 1 6294.35 6417.78 48.16 o 5 3 1 2552.65 2651.26 42.81 o 6 3 1 1322.33 1382.59 61.97 o 7 3 1 49.35 60.39 51.78 o 8 3 1 15.89 45.88 71.65 o -8 4 1 2.82 11.95 68.93 o -7 4 1 337.36 339.28 58.46 o -6 4 1 41.91 42.54 48.79 o -5 4 1 6538.29 6627.13 83.35 o -4 4 1 34.03 37.45 16.15 o -3 4 1 22898.02 21750.83 85.52 o -2 4 1 672.36 674.15 17.18 o -1 4 1 9262.05 9118.94 40.26 o 0 4 1 1525.00 1536.30 17.98 o 1 4 1 7660.51 7956.10 41.25 o 2 4 1 2601.39 2609.37 36.63 o 3 4 1 16461.97 16517.15 140.03 o 4 4 1 842.25 858.35 33.57 o 5 4 1 263.74 289.99 42.07 o 6 4 1 63.20 78.27 47.86 o 7 4 1 1739.54 1725.61 74.56 o 8 4 1 514.68 457.37 90.32 o -8 5 1 175.50 138.59 102.59 o -7 5 1 1.25 30.52 63.94 o -6 5 1 607.13 616.49 56.15 o -5 5 1 336.30 368.53 45.72 o -4 5 1 474.48 496.65 28.89 o -3 5 1 2560.37 2566.84 35.56 o -2 5 1 8.93 16.52 10.90 o -1 5 1 35092.78 33455.77 135.06 o 0 5 1 1356.79 1346.22 25.06 o 1 5 1 29250.25 27856.35 81.66 o 2 5 1 3417.84 3374.40 46.90 o 3 5 1 1855.23 1888.20 44.61 o 4 5 1 2911.13 2909.64 51.45 o 5 5 1 1345.14 1403.23 53.77 o 6 5 1 1063.82 1034.01 68.81 o 7 5 1 94.39 142.56 64.62 o 8 5 1 154.04 188.87 125.38 o -8 6 1 11.78 68.93 223.44 o -7 6 1 207.34 260.49 76.81 o -6 6 1 4.76 -5.72 54.54 o -5 6 1 1272.36 1291.90 53.84 o -4 6 1 657.85 693.82 37.77 o -3 6 1 14202.72 14291.61 161.23 o -2 6 1 2919.43 2947.51 29.70 o -1 6 1 11218.13 11133.11 64.64 o 0 6 1 2915.17 2935.77 34.61 o 1 6 1 46.44 58.22 13.47 o 2 6 1 95.79 108.00 16.68 o 3 6 1 1977.42 1843.25 57.97 o 4 6 1 3799.82 3758.91 68.60 o 5 6 1 407.57 414.21 49.19 o 6 6 1 3697.91 3787.68 100.76 o 7 6 1 1848.97 1819.89 108.31 o 8 6 1 2560.57 3068.58 297.08 o -7 7 1 45.93 30.44 81.99 o -6 7 1 240.25 245.26 63.09 o -5 7 1 6234.75 6248.05 115.25 o -4 7 1 587.85 597.96 43.55 o -3 7 1 4429.68 4462.84 64.69 o -2 7 1 2482.34 2498.21 39.62 o -1 7 1 206.34 203.68 32.13 o 0 7 1 9415.46 9383.18 79.80 o 1 7 1 1175.35 1194.37 33.65 o 2 7 1 7994.90 8018.75 101.46 o 3 7 1 1368.36 1470.96 67.77 o 4 7 1 4001.59 4031.46 78.36 o 5 7 1 906.26 934.56 63.22 o 6 7 1 736.60 801.43 73.36 o 7 7 1 360.97 345.30 95.79 o -7 8 1 5387.76 5190.93 179.64 o -6 8 1 381.48 401.64 84.38 o -5 8 1 4196.22 4210.74 99.22 o -4 8 1 871.24 918.01 63.16 o -3 8 1 450.39 455.30 51.24 o -2 8 1 514.19 554.35 41.50 o -1 8 1 1268.84 1293.66 43.96 o 0 8 1 447.24 460.96 34.47 o 1 8 1 71.72 73.69 36.09 o 2 8 1 901.22 1013.58 51.86 o 3 8 1 2.97 34.83 56.12 o 4 8 1 1968.60 2065.79 68.95 o 5 8 1 1298.47 1297.80 75.09 o 6 8 1 2263.32 2192.02 101.59 o 7 8 1 1650.33 1581.26 147.12 o -6 9 1 913.90 871.08 112.23 o -5 9 1 5483.42 5469.89 140.17 o -4 9 1 1028.00 961.01 67.70 o -3 9 1 7041.29 7140.01 101.40 o -2 9 1 563.15 569.08 48.28 o -1 9 1 583.17 564.14 49.93 o 0 9 1 250.22 259.13 45.84 o 1 9 1 144.95 192.75 54.67 o 2 9 1 276.62 309.10 68.10 o 3 9 1 2632.34 2822.65 86.89 o 4 9 1 565.70 593.74 60.66 o 5 9 1 3447.78 3477.12 95.71 o 6 9 1 646.88 637.80 81.19 o -6 10 1 193.28 191.23 156.88 o -5 10 1 1548.75 1582.90 105.73 o -4 10 1 1368.70 1429.19 99.39 o -3 10 1 369.45 302.12 69.80 o -2 10 1 2166.37 2216.86 84.77 o -1 10 1 215.35 197.80 57.47 o 0 10 1 1087.84 1088.84 71.78 o 1 10 1 3369.75 3435.20 101.97 o 2 10 1 85.24 64.50 71.28 o 3 10 1 4060.60 4053.22 115.67 o 4 10 1 67.63 79.88 70.10 o 5 10 1 5.85 16.78 82.20 o 6 10 1 350.01 464.27 128.31 o -5 11 1 519.06 625.12 192.52 o -4 11 1 137.56 139.18 106.77 o -3 11 1 2.87 28.68 86.00 o -2 11 1 1809.62 1858.30 102.13 o -1 11 1 3268.99 3270.80 99.36 o 0 11 1 1809.95 1880.30 99.00 o 1 11 1 2022.25 2081.35 95.25 o 2 11 1 2677.81 2596.76 104.44 o 3 11 1 876.87 862.21 88.68 o 4 11 1 1162.73 1208.48 97.48 o 5 11 1 3975.48 3878.85 156.71 o -4 12 1 121.81 181.51 192.79 o -3 12 1 2135.37 2102.95 134.49 o -2 12 1 374.06 351.69 90.21 o -1 12 1 23.69 91.95 99.77 o 0 12 1 809.50 865.85 92.72 o 1 12 1 4003.01 3994.73 161.58 o 2 12 1 754.14 832.48 104.04 o 3 12 1 4043.56 3881.06 138.56 o 4 12 1 519.02 533.59 140.11 o -1 13 1 4777.40 5145.51 165.41 o 0 13 1 82.72 53.06 102.64 o 1 13 1 3321.79 3381.30 161.34 o 2 13 1 478.10 469.77 251.14 o 3 13 1 125.06 138.97 159.21 o -8 0 2 286.38 296.20 118.66 o -6 0 2 2598.74 2598.65 100.86 o -4 0 2 3167.01 3121.10 76.76 o -2 0 2 8758.96 8789.92 65.31 o 0 0 2 19485.38 19334.32 65.17 o 2 0 2 1238.37 1357.38 29.95 o 4 0 2 9534.81 9212.64 105.93 o 6 0 2 4189.97 4255.36 95.71 o 8 0 2 282.31 203.98 127.32 o -8 1 2 24.73 8.85 87.18 o -7 1 2 1076.93 1109.61 74.24 o -6 1 2 220.63 231.90 49.75 o -5 1 2 6140.25 6102.55 80.44 o -4 1 2 8583.70 8413.34 61.67 o -3 1 2 5458.56 5476.93 43.85 o -2 1 2 16907.91 16676.00 74.33 o -1 1 2 5056.70 5057.42 24.99 o 0 1 2 121.86 157.63 14.51 o 1 1 2 354.15 404.21 12.49 o 2 1 2 7509.71 7905.65 38.25 o 3 1 2 3127.20 3303.03 29.83 o 4 1 2 97.52 132.10 29.90 o 5 1 2 3034.26 3023.66 55.06 o 6 1 2 5244.84 5307.37 69.27 o 7 1 2 2010.71 1974.03 81.40 o 8 1 2 3992.43 3739.13 152.40 o -8 2 2 121.11 146.66 92.79 o -7 2 2 160.11 179.11 70.65 o -6 2 2 2128.30 2186.00 76.87 o -5 2 2 1874.33 1873.25 43.71 o -4 2 2 6891.99 6826.75 51.05 o -3 2 2 9967.44 9807.17 44.73 o -2 2 2 5.68 9.40 11.37 o -1 2 2 31017.21 30280.06 85.51 o 0 2 2 23643.29 23352.89 77.26 o 1 2 2 39387.22 37732.62 137.98 o 2 2 2 906.59 925.65 19.19 o 3 2 2 28272.51 27710.59 111.89 o 4 2 2 4865.21 4869.12 47.27 o 5 2 2 6564.22 6618.44 67.32 o 6 2 2 1491.98 1429.55 61.71 o 7 2 2 683.00 690.44 66.45 o 8 2 2 795.91 929.24 88.69 o -8 3 2 3146.84 3190.62 120.16 o -7 3 2 1947.55 2095.72 82.08 o -6 3 2 5827.56 5875.81 93.22 o -5 3 2 4164.65 4206.67 63.13 o -4 3 2 182.65 190.71 25.24 o -3 3 2 9944.99 10155.66 55.49 o -2 3 2 8922.76 8922.88 37.52 o -1 3 2 4097.42 4203.42 22.79 o 0 3 2 3442.54 3609.39 31.90 o 1 3 2 85.92 103.12 19.21 o 2 3 2 3057.66 3027.02 31.09 o 3 3 2 1983.73 2000.02 33.75 o 4 3 2 483.32 504.47 26.93 o 5 3 2 3929.70 3999.99 51.18 o 6 3 2 1607.09 1545.86 61.72 o 7 3 2 2170.00 2310.58 84.54 o 8 3 2 39.85 15.17 89.70 o -8 4 2 1267.78 1350.99 103.33 o -7 4 2 319.69 336.92 58.12 o -6 4 2 2289.72 2327.41 67.77 o -5 4 2 412.86 397.95 43.75 o -4 4 2 10628.28 10494.62 65.29 o -3 4 2 584.24 596.06 22.13 o -2 4 2 346.96 341.23 12.64 o -1 4 2 1583.84 1649.32 21.08 o 0 4 2 5285.33 5330.48 44.42 o 1 4 2 5213.94 5327.67 51.18 o 2 4 2 1437.03 1467.90 32.40 o 3 4 2 1886.84 1900.11 33.21 o 4 4 2 1190.11 1198.33 30.66 o 5 4 2 1319.35 1342.72 55.89 o 6 4 2 213.24 192.88 50.43 o 7 4 2 61.43 62.44 63.79 o 8 4 2 773.78 821.73 91.39 o -8 5 2 5069.92 5163.67 157.88 o -7 5 2 500.90 486.60 74.55 o -6 5 2 8287.67 8465.25 105.92 o -5 5 2 1622.54 1616.66 53.81 o -4 5 2 802.59 810.10 35.52 o -3 5 2 3007.27 2966.12 30.01 o -2 5 2 1463.18 1479.66 21.10 o -1 5 2 1779.46 1748.51 27.36 o 0 5 2 1604.12 1674.65 32.70 o 1 5 2 68.63 84.56 14.53 o 2 5 2 9005.78 8984.25 72.93 o 3 5 2 689.64 709.48 43.98 o 4 5 2 3061.80 3114.69 56.09 o 5 5 2 1293.27 1289.75 49.79 o 6 5 2 65.13 88.15 49.41 o 7 5 2 753.65 797.22 76.02 o 8 5 2 14.64 43.65 122.40 o -8 6 2 1643.68 1621.55 135.62 o -7 6 2 70.65 118.17 72.19 o -6 6 2 208.99 218.33 57.33 o -5 6 2 276.46 260.95 48.65 o -4 6 2 1653.09 1705.28 43.01 o -3 6 2 5554.01 5481.40 57.42 o -2 6 2 823.00 806.38 24.48 o -1 6 2 16612.74 16346.48 74.86 o 0 6 2 5943.31 5874.21 43.10 o 1 6 2 18675.84 18282.84 97.51 o 2 6 2 227.95 244.41 23.41 o 3 6 2 5864.17 5766.27 84.69 o 4 6 2 3664.34 3725.50 74.99 o 5 6 2 2891.66 2897.73 70.07 o 6 6 2 1743.38 1783.03 72.73 o 7 6 2 633.98 689.82 81.95 o -7 7 2 1211.35 1287.95 85.41 o -6 7 2 775.55 838.14 68.83 o -5 7 2 2443.87 2497.25 69.90 o -4 7 2 243.33 238.05 43.13 o -3 7 2 4503.07 4527.22 66.75 o -2 7 2 464.92 470.49 25.38 o -1 7 2 1863.50 1833.17 28.33 o 0 7 2 3848.51 3873.43 53.82 o 1 7 2 10.79 20.18 13.70 o 2 7 2 18871.25 18620.86 118.71 o 3 7 2 993.40 1033.27 54.64 o 4 7 2 5377.48 5410.61 84.92 o 5 7 2 1939.92 1988.31 66.91 o 6 7 2 840.09 867.49 69.54 o 7 7 2 1153.63 1248.84 118.96 o -7 8 2 7.61 30.25 127.81 o -6 8 2 1.06 4.17 74.10 o -5 8 2 515.41 510.23 73.64 o -4 8 2 1.38 48.30 49.23 o -3 8 2 2820.45 2786.55 65.37 o -2 8 2 2807.06 2826.21 52.52 o -1 8 2 4909.58 4950.11 58.64 o 0 8 2 8361.86 8364.40 79.56 o 1 8 2 3141.99 3167.73 58.08 o 2 8 2 16.67 27.45 41.56 o 3 8 2 1885.78 1907.91 71.34 o 4 8 2 6627.45 6492.85 101.82 o 5 8 2 382.70 414.70 57.38 o 6 8 2 3041.23 3034.91 103.67 o 7 8 2 343.06 405.91 257.35 o -6 9 2 60.90 57.18 86.89 o -5 9 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