#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/18/2211807.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_2211807_Fobs loop_ _publ_author_name 'Murray, Pieter' 'Willans, Charlotte' 'Bredenkamp, Martin W.' 'Gertenbach, Jan-Andr\'e' _publ_section_title ; 2,4,6-Tris(bromomethyl)-1,3,5-trimethylbenzene ; _journal_coeditor_code EZ2056 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o224 _journal_page_last o225 _journal_volume 63 _journal_year 2007 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 117.452 _cell_angle_beta 109.115 _cell_angle_gamma 101.278 _cell_length_a 9.3961 _cell_length_b 9.4512 _cell_length_c 9.4846 _exptl_crystal_F_000 384.00 _reflns_d_resolution_high 0.7515 _[local]_cod_data_source_file ez2056Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' xm in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 182.69 _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' 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 1 0 0 101.72 109.43 4.69 o 2 0 0 3011.71 3296.83 135.25 o 3 0 0 180.72 184.88 9.47 o 4 0 0 6219.31 6229.37 187.99 o 5 0 0 1346.62 1254.86 43.38 o 6 0 0 1346.96 1325.31 47.02 o 7 0 0 724.87 680.90 29.74 o 8 0 0 1.27 13.84 10.94 o 9 0 0 705.93 708.78 34.58 o 10 0 0 850.56 848.34 52.52 o -11 1 0 8.21 25.33 30.44 o -10 1 0 75.64 74.65 16.57 o -9 1 0 3806.92 3724.09 121.99 o -8 1 0 5.06 13.55 10.58 o -7 1 0 577.53 564.62 25.82 o -6 1 0 28.16 35.30 8.58 o -5 1 0 5999.98 6192.93 187.19 o -4 1 0 3009.75 3207.33 98.95 o -3 1 0 1257.83 1377.22 43.79 o -2 1 0 5357.01 5941.51 149.62 o -1 1 0 86.15 102.98 7.19 o 0 1 0 1628.42 1799.56 53.05 o 1 1 0 9794.36 10183.35 254.38 o 2 1 0 331.99 361.63 12.39 o 3 1 0 73.52 81.12 8.53 o 4 1 0 840.87 880.95 26.36 o 5 1 0 1289.48 1200.87 57.78 o 6 1 0 4997.08 4869.29 151.99 o 7 1 0 212.40 206.08 16.57 o 8 1 0 868.90 839.97 48.50 o 9 1 0 50.24 34.02 19.00 o -11 2 0 243.93 277.93 32.60 o -10 2 0 22.68 29.27 14.99 o -9 2 0 3327.30 3348.28 110.09 o -8 2 0 314.63 322.73 20.13 o -7 2 0 9.51 23.08 8.51 o -6 2 0 0.35 10.60 7.07 o -5 2 0 1490.81 1460.38 48.80 o -4 2 0 527.08 514.53 18.54 o -3 2 0 14182.18 14866.12 372.65 o -2 2 0 1931.21 2162.26 56.07 o -1 2 0 2296.22 2413.72 62.40 o 0 2 0 475.93 469.67 17.97 o 1 2 0 24316.29 24349.70 609.12 o 2 2 0 714.12 908.75 28.45 o 3 2 0 106.97 117.66 6.81 o 4 2 0 1391.12 1368.30 38.75 o 5 2 0 2405.38 2422.89 79.47 o 6 2 0 1006.05 977.47 55.17 o 7 2 0 765.89 848.89 66.37 o 8 2 0 691.16 718.49 46.59 o 9 2 0 16.65 48.52 22.93 o -11 3 0 32.78 67.22 23.34 o -10 3 0 3.67 19.03 14.00 o -9 3 0 8.94 4.85 11.94 o -8 3 0 6894.63 6786.51 209.24 o -7 3 0 112.94 130.40 20.26 o -6 3 0 18.47 18.28 7.93 o -5 3 0 1403.07 1431.30 39.92 o -4 3 0 5731.17 5929.41 151.48 o -3 3 0 10142.65 10374.65 261.48 o -2 3 0 7242.65 7864.97 198.44 o -1 3 0 5770.67 5892.80 249.57 o 0 3 0 91.23 77.71 4.55 o 1 3 0 6717.06 7046.88 207.20 o 2 3 0 1153.03 1024.42 29.20 o 3 3 0 34.80 34.35 5.19 o 4 3 0 572.16 582.61 24.28 o 5 3 0 51.95 76.63 16.57 o 6 3 0 211.86 238.37 26.24 o 7 3 0 2278.71 2264.60 197.62 o 8 3 0 237.09 297.94 55.77 o -11 4 0 21.89 64.39 36.73 o -10 4 0 1932.36 1943.87 71.01 o -9 4 0 35.11 33.16 12.74 o -8 4 0 4232.71 4250.35 134.65 o -7 4 0 833.40 849.17 33.74 o -6 4 0 31.58 41.82 8.31 o -5 4 0 972.00 1020.87 30.76 o -4 4 0 124.26 130.41 7.99 o -3 4 0 135.10 128.89 8.54 o -2 4 0 10817.69 11098.61 279.71 o -1 4 0 2627.58 2683.99 86.12 o 0 4 0 365.27 333.68 11.81 o 1 4 0 104.55 105.13 9.02 o 2 4 0 7483.33 7581.17 224.78 o 3 4 0 41.54 41.64 8.73 o 4 4 0 109.11 104.80 11.88 o 5 4 0 1797.26 1799.77 83.29 o 6 4 0 295.42 295.70 31.50 o -10 5 0 29.97 39.16 17.52 o -9 5 0 62.08 63.85 16.93 o -8 5 0 5.73 4.19 10.21 o -7 5 0 5313.69 5335.12 166.13 o -6 5 0 71.33 86.59 8.49 o -5 5 0 8.56 19.54 5.77 o -4 5 0 3295.25 3213.52 85.46 o -3 5 0 3448.76 3587.29 102.71 o -2 5 0 7616.10 7520.05 275.74 o -1 5 0 2206.01 2220.57 65.17 o 0 5 0 7393.51 7769.20 230.59 o 1 5 0 716.97 710.46 28.31 o 2 5 0 2867.44 2946.92 93.37 o 3 5 0 696.16 681.20 33.70 o 4 5 0 25.81 31.83 17.60 o 5 5 0 1059.47 1094.50 60.91 o 6 5 0 179.67 190.22 30.12 o -11 6 0 874.57 859.46 56.66 o -10 6 0 340.56 356.85 30.55 o -9 6 0 631.48 605.16 37.91 o -8 6 0 349.80 366.70 29.25 o -7 6 0 3175.66 3129.46 126.09 o -6 6 0 202.68 190.43 12.14 o -5 6 0 219.09 248.33 13.12 o -4 6 0 2671.10 2583.47 70.52 o -3 6 0 0.06 25.42 19.56 o -2 6 0 6.43 9.52 7.43 o -1 6 0 4069.18 4023.98 123.51 o 0 6 0 1594.42 1597.51 54.48 o 1 6 0 253.41 270.19 17.57 o 2 6 0 167.71 178.46 15.19 o 3 6 0 1549.81 1482.84 80.94 o 4 6 0 300.69 310.04 47.62 o 5 6 0 44.15 61.07 24.98 o -11 7 0 118.87 110.89 41.22 o -10 7 0 1495.20 1539.14 125.89 o -9 7 0 1267.44 1232.00 60.51 o -8 7 0 88.25 122.76 17.99 o -7 7 0 155.46 162.34 18.49 o -6 7 0 2716.56 2857.72 91.55 o -5 7 0 429.70 435.71 21.45 o -4 7 0 381.19 391.29 33.78 o -3 7 0 3827.51 3651.66 232.77 o -2 7 0 1378.69 1368.78 48.94 o -1 7 0 3218.03 3255.72 103.59 o 0 7 0 733.88 720.90 31.69 o 1 7 0 2008.23 1921.70 66.39 o 2 7 0 1716.41 1647.42 83.97 o 3 7 0 277.61 293.25 25.31 o 4 7 0 39.94 9.79 16.53 o 5 7 0 26.29 52.82 38.28 o -11 8 0 177.96 239.57 47.85 o -10 8 0 914.74 921.55 70.95 o -9 8 0 318.64 333.32 28.57 o -8 8 0 1043.36 1062.98 53.82 o -7 8 0 1279.32 1293.81 49.98 o -6 8 0 729.30 745.74 77.49 o -5 8 0 2.26 17.66 14.31 o -4 8 0 214.92 284.20 28.32 o -3 8 0 4428.05 4861.30 231.50 o -2 8 0 196.38 177.85 21.16 o -1 8 0 253.97 276.40 25.11 o 0 8 0 1046.01 1052.23 61.08 o 1 8 0 1114.64 1045.29 43.50 o 2 8 0 190.13 214.55 20.53 o 3 8 0 442.01 538.62 61.35 o -10 9 0 435.32 446.38 101.93 o -9 9 0 685.47 707.18 71.59 o -8 9 0 1168.21 1368.59 106.46 o -7 9 0 51.42 77.42 32.30 o -6 9 0 96.78 142.18 26.09 o -5 9 0 629.86 659.06 40.35 o -4 9 0 301.80 284.77 38.67 o -3 9 0 788.22 714.79 43.10 o -2 9 0 2570.08 2592.67 141.75 o -1 9 0 200.41 206.76 24.96 o 0 9 0 1352.72 1314.46 65.16 o 1 9 0 231.15 247.68 27.54 o 2 9 0 412.95 460.13 44.78 o -9 10 0 726.34 900.35 83.40 o -8 10 0 348.35 443.09 61.79 o -7 10 0 769.54 841.39 103.82 o -6 10 0 1968.08 2063.09 234.11 o -5 10 0 236.93 236.72 30.89 o -4 10 0 120.85 39.17 72.10 o -3 10 0 1.44 -2.14 12.59 o -2 10 0 2831.69 2977.16 338.56 o -1 10 0 15.55 28.36 20.22 o 5 -11 1 497.37 714.28 82.58 o 6 -11 1 1.28 23.96 22.18 o 7 -11 1 169.07 161.21 33.07 o -1 -10 1 534.47 492.60 46.87 o 0 -10 1 7.11 18.77 19.21 o 1 -10 1 367.72 367.17 34.48 o 2 -10 1 395.64 469.44 37.47 o 3 -10 1 170.51 122.46 30.67 o 4 -10 1 2629.95 2925.15 126.09 o 5 -10 1 330.10 351.06 40.73 o 6 -10 1 179.59 186.89 34.29 o 7 -10 1 358.30 369.97 84.36 o 8 -10 1 1665.19 1913.44 137.57 o -2 -9 1 3.27 4.36 15.98 o -1 -9 1 1981.01 1945.97 87.16 o 0 -9 1 32.80 46.62 18.06 o 1 -9 1 105.16 119.04 23.93 o 2 -9 1 1454.40 1462.40 131.91 o 3 -9 1 552.93 565.76 68.69 o 4 -9 1 1052.41 1067.42 54.29 o 5 -9 1 1703.37 1836.29 81.50 o 6 -9 1 2596.17 2655.82 165.30 o 7 -9 1 364.06 403.89 54.24 o 8 -9 1 148.81 187.00 24.05 o 9 -9 1 449.97 464.91 54.04 o 10 -9 1 4.66 0.07 30.67 o -4 -8 1 438.84 423.24 55.12 o -3 -8 1 1054.96 999.04 48.56 o -2 -8 1 259.91 249.21 43.23 o -1 -8 1 946.94 870.84 36.79 o 0 -8 1 397.78 370.28 27.81 o 1 -8 1 53.96 73.03 16.26 o 2 -8 1 2035.97 2062.81 87.10 o 3 -8 1 442.89 440.67 29.60 o 4 -8 1 1.57 7.15 12.75 o 5 -8 1 3092.56 3088.43 98.68 o 6 -8 1 1143.18 1132.13 55.26 o 7 -8 1 501.31 483.78 33.12 o 8 -8 1 547.74 576.94 49.80 o 9 -8 1 926.49 958.53 52.40 o 10 -8 1 24.85 44.85 19.68 o -5 -7 1 18.05 21.38 21.89 o -4 -7 1 2282.40 2139.75 97.56 o -3 -7 1 934.65 819.83 35.53 o -2 -7 1 70.67 75.77 12.09 o -1 -7 1 578.67 574.36 26.43 o 0 -7 1 2938.38 2901.41 92.78 o 1 -7 1 384.32 393.32 20.14 o 2 -7 1 257.60 211.05 19.24 o 3 -7 1 6645.78 6893.03 206.45 o 4 -7 1 1857.66 1851.05 61.48 o 5 -7 1 1934.12 1878.44 62.61 o 6 -7 1 439.55 433.35 21.86 o 7 -7 1 2360.29 2376.17 100.22 o 8 -7 1 1955.42 1842.09 94.57 o 9 -7 1 28.40 43.35 17.49 o 10 -7 1 61.81 70.47 21.43 o -6 -6 1 1391.50 1444.84 76.45 o -5 -6 1 154.41 162.05 25.67 o -4 -6 1 1237.67 1187.90 84.24 o -3 -6 1 662.44 628.45 32.29 o -2 -6 1 2682.07 2640.17 84.62 o -1 -6 1 2722.59 2588.51 82.32 o 0 -6 1 130.33 131.72 10.84 o 1 -6 1 11.93 13.78 4.80 o 2 -6 1 500.83 531.53 18.48 o 3 -6 1 6234.40 5885.93 333.48 o 4 -6 1 1200.30 1186.90 35.58 o 5 -6 1 89.72 89.58 9.64 o 6 -6 1 1324.75 1196.96 42.29 o 7 -6 1 1489.27 1491.38 67.66 o 8 -6 1 448.92 456.90 51.42 o 9 -6 1 1860.02 1807.89 82.82 o 10 -6 1 408.17 405.45 34.53 o 11 -6 1 104.01 82.62 39.20 o -7 -5 1 135.11 45.92 68.53 o -6 -5 1 1628.83 1646.14 80.56 o -5 -5 1 64.63 85.10 19.69 o -4 -5 1 461.19 377.57 20.23 o -3 -5 1 2305.95 2291.31 73.98 o -2 -5 1 2197.18 2034.99 65.56 o -1 -5 1 1.37 21.07 6.49 o 0 -5 1 3757.00 3991.25 169.66 o 1 -5 1 1615.16 1725.52 54.13 o 2 -5 1 1766.81 1733.33 56.91 o 3 -5 1 917.76 882.29 26.85 o 4 -5 1 13105.28 13666.01 345.14 o 5 -5 1 868.56 824.53 29.37 o 6 -5 1 3019.68 2984.26 95.82 o 7 -5 1 6.65 22.01 9.64 o 8 -5 1 1598.81 1640.95 77.55 o 9 -5 1 1992.40 1944.34 103.42 o 10 -5 1 455.79 534.23 61.48 o 11 -5 1 3.74 17.45 36.56 o -8 -4 1 189.58 212.18 50.73 o -7 -4 1 237.18 230.85 38.94 o -6 -4 1 1350.06 1207.61 89.80 o -5 -4 1 4906.24 4688.60 185.74 o -4 -4 1 617.30 565.69 23.99 o -3 -4 1 3210.43 2989.76 79.19 o -2 -4 1 1405.88 1357.14 39.63 o -1 -4 1 5194.58 5209.82 154.67 o 0 -4 1 6000.46 6273.72 204.06 o 1 -4 1 0.71 14.24 3.65 o 2 -4 1 58.82 71.69 5.56 o 3 -4 1 375.10 375.72 13.59 o 4 -4 1 13556.47 13751.29 346.74 o 5 -4 1 758.48 744.50 23.37 o 6 -4 1 307.73 316.74 17.33 o 7 -4 1 574.83 518.04 25.08 o 8 -4 1 345.46 368.93 41.23 o 9 -4 1 241.49 230.76 20.51 o 10 -4 1 932.22 961.73 55.57 o 11 -4 1 2.06 -9.19 21.12 o -8 -3 1 61.58 51.98 23.81 o -7 -3 1 281.61 249.76 36.46 o -6 -3 1 3.11 12.20 14.20 o -5 -3 1 7318.39 7217.43 220.47 o -4 -3 1 7.69 9.66 4.60 o -3 -3 1 57.00 64.52 5.49 o -2 -3 1 36.53 29.37 3.99 o -1 -3 1 3509.14 3592.41 92.42 o 0 -3 1 569.79 666.75 19.41 o 1 -3 1 11273.66 11657.11 512.10 o 2 -3 1 119.99 121.91 6.23 o 3 -3 1 1030.84 1040.02 29.17 o 4 -3 1 323.86 288.91 12.78 o 5 -3 1 12936.26 12663.76 319.89 o 6 -3 1 520.26 536.65 23.77 o 7 -3 1 548.56 546.34 25.61 o 8 -3 1 321.56 316.22 20.36 o 9 -3 1 417.77 419.28 25.81 o 10 -3 1 1492.51 1608.62 62.43 o 11 -3 1 107.24 142.71 37.81 o -10 -2 1 162.43 167.37 48.02 o -9 -2 1 213.07 211.87 27.52 o -8 -2 1 1103.63 1114.44 88.23 o -7 -2 1 37.12 33.76 10.96 o -6 -2 1 851.14 769.96 31.52 o -5 -2 1 1589.80 1572.27 53.44 o -4 -2 1 7903.17 7698.72 195.99 o -3 -2 1 2113.35 2193.39 57.94 o -2 -2 1 3384.34 3549.25 90.78 o -1 -2 1 0.21 5.86 2.61 o 0 -2 1 5492.64 5787.40 210.20 o 1 -2 1 20023.95 20418.44 876.39 o 2 -2 1 44.27 50.67 4.88 o 3 -2 1 1941.37 2022.16 53.30 o 4 -2 1 123.15 139.49 9.33 o 5 -2 1 9269.25 9381.28 282.18 o 6 -2 1 343.34 330.67 18.24 o 7 -2 1 450.54 431.02 22.62 o 8 -2 1 836.68 811.31 36.71 o 9 -2 1 272.11 295.61 22.06 o 10 -2 1 26.76 37.64 15.06 o -10 -1 1 28.41 44.93 20.25 o -9 -1 1 179.22 175.08 18.59 o -8 -1 1 4192.09 4047.65 130.11 o -7 -1 1 1.97 17.35 8.99 o -6 -1 1 1288.44 1286.28 45.56 o -5 -1 1 0.54 -0.35 5.78 o -4 -1 1 24999.46 24988.71 625.71 o -3 -1 1 36.57 42.08 4.88 o -2 -1 1 519.47 505.43 19.18 o -1 -1 1 162.23 209.99 7.65 o 0 -1 1 27.44 40.09 4.52 o 1 -1 1 2250.45 2587.34 76.34 o 2 -1 1 16307.09 16805.01 420.07 o 3 -1 1 698.30 701.04 20.32 o 4 -1 1 863.58 853.47 30.71 o 5 -1 1 356.90 367.28 18.03 o 6 -1 1 3783.11 3532.98 112.30 o 7 -1 1 212.44 214.89 16.85 o 8 -1 1 35.47 36.84 12.55 o 9 -1 1 212.53 218.02 20.24 o 10 -1 1 414.29 371.16 34.75 o -11 0 1 5.07 4.43 30.88 o -10 0 1 13.89 49.75 15.00 o -9 0 1 538.81 517.04 37.35 o -8 0 1 804.42 781.31 33.56 o -7 0 1 2410.48 2363.13 78.05 o -6 0 1 339.05 328.58 17.17 o -5 0 1 585.96 565.21 22.52 o -4 0 1 729.81 666.22 24.01 o -3 0 1 11279.42 11735.18 295.21 o -2 0 1 5926.06 6356.71 185.20 o -1 0 1 82.11 96.59 4.38 o 0 0 1 183.01 164.42 8.38 o 1 0 1 3801.75 3999.98 101.58 o 2 0 1 30899.56 29360.85 731.00 o 3 0 1 658.61 682.38 20.54 o 4 0 1 3088.09 3116.90 81.99 o 5 0 1 236.03 228.93 14.38 o 6 0 1 7463.18 7212.94 221.03 o 7 0 1 3.47 5.34 10.06 o 8 0 1 55.78 55.35 13.72 o 9 0 1 643.66 702.16 46.01 o -11 1 1 199.27 204.84 41.83 o -10 1 1 3.63 11.25 13.31 o -9 1 1 7.09 19.00 11.40 o -8 1 1 296.10 306.31 18.94 o -7 1 1 9045.76 9301.30 281.22 o -6 1 1 4.84 10.74 6.64 o -5 1 1 1435.52 1520.57 50.17 o -4 1 1 39.50 40.85 3.81 o -3 1 1 17565.05 17900.66 448.53 o -2 1 1 6536.75 7239.16 250.42 o -1 1 1 570.20 581.85 16.12 o 0 1 1 3918.28 3963.33 149.75 o 1 1 1 1553.10 1610.64 42.55 o 2 1 1 1440.62 1560.07 42.09 o 3 1 1 6799.34 7173.01 182.35 o 4 1 1 984.57 950.78 28.73 o 5 1 1 27.53 26.84 8.36 o 6 1 1 2.59 7.04 9.01 o 7 1 1 1788.00 1764.43 117.10 o 8 1 1 587.01 585.59 42.03 o 9 1 1 12.78 0.62 21.37 o -11 2 1 167.10 215.17 22.38 o -10 2 1 22.34 37.90 14.59 o -9 2 1 721.87 697.05 32.48 o -8 2 1 940.65 978.49 43.21 o -7 2 1 3085.42 3069.57 98.12 o -6 2 1 4465.45 4476.81 137.97 o -5 2 1 1241.46 1186.30 33.59 o -4 2 1 0.05 21.88 7.88 o -3 2 1 2335.02 2490.01 67.89 o -2 2 1 71.29 107.86 9.74 o -1 2 1 5525.70 5653.99 143.38 o 0 2 1 1513.10 1426.16 54.64 o 1 2 1 2962.93 3068.31 79.09 o 2 2 1 2408.58 2509.42 66.25 o 3 2 1 10807.51 10983.06 277.83 o 4 2 1 617.16 646.20 21.81 o 5 2 1 1039.42 1043.55 53.06 o 6 2 1 591.71 597.95 39.96 o 7 2 1 1218.24 1334.56 69.70 o 8 2 1 9.85 24.80 22.49 o -12 3 1 306.09 313.62 36.93 o -11 3 1 494.42 513.05 39.86 o -10 3 1 1138.49 1150.58 47.35 o -9 3 1 149.30 148.03 15.94 o -8 3 1 533.20 564.25 26.51 o -7 3 1 429.33 393.60 20.05 o -6 3 1 11273.93 11478.79 291.23 o -5 3 1 765.77 800.18 24.75 o -4 3 1 35.16 26.94 4.82 o -3 3 1 2800.38 2932.24 76.81 o -2 3 1 16216.54 16750.58 420.01 o -1 3 1 1318.31 1361.38 37.26 o 0 3 1 219.81 221.03 13.18 o 1 3 1 7231.52 7925.90 234.02 o 2 3 1 125.34 146.75 29.66 o 3 3 1 1979.35 2006.60 65.98 o 4 3 1 2082.18 2128.42 93.00 o 5 3 1 742.17 722.51 44.88 o 6 3 1 98.50 122.99 24.95 o 7 3 1 42.10 68.40 25.04 o -12 4 1 123.95 90.90 41.12 o -11 4 1 1246.15 1328.83 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