#------------------------------------------------------------------------------ #$Date: 2011-11-08 16:24:06 +0200 (Tue, 08 Nov 2011) $ #$Revision: 29951 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/82/2018248.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_2018248_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 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 102.152 _cell_angle_gamma 90.000 _cell_length_a 10.1640 _cell_length_b 6.5048 _cell_length_c 19.3410 _exptl_crystal_F_000 1048.00 _reflns_d_resolution_high 0.7949 _[local]_cod_data_source_file fa3260Ibsup3.hkl _[local]_cod_data_source_block Ib #BEGIN Tags that were not found in dictionaries: _shelx_title ' bromorf in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 559.36 _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 2 0 0 1233.93 1527.49 73.99 o 4 0 0 61314.40 64191.63 435.17 o 6 0 0 21088.13 20635.18 630.12 o 8 0 0 13449.58 14272.28 212.93 o 10 0 0 116.24 94.72 57.07 o 12 0 0 11111.20 10566.25 541.66 o 1 1 0 1128.90 1189.58 26.05 o 3 1 0 197702.83 207406.44 795.22 o 5 1 0 430.92 429.86 69.84 o 7 1 0 24914.60 24687.61 1559.53 o 9 1 0 9850.03 10397.11 173.27 o 11 1 0 9613.87 10553.77 341.29 o 0 2 0 88221.33 92778.29 2229.39 o 2 2 0 4164.57 4662.01 102.52 o 4 2 0 15252.55 16767.76 423.23 o 6 2 0 30739.75 31713.23 807.07 o 8 2 0 4273.28 4368.28 117.28 o 10 2 0 843.67 1005.00 74.30 o 1 3 0 20362.40 21732.97 602.25 o 3 3 0 8845.28 8517.11 340.36 o 5 3 0 16241.61 16745.10 450.90 o 7 3 0 10.47 80.54 45.56 o 9 3 0 8964.30 9381.98 269.12 o 11 3 0 416.98 518.79 57.36 o 0 4 0 24122.72 22234.31 390.15 o 2 4 0 41699.25 33254.73 1363.85 o 4 4 0 3154.76 2754.57 202.38 o 6 4 0 6424.02 5972.45 263.91 o 8 4 0 166.98 118.37 57.42 o 10 4 0 4713.94 4837.49 366.61 o 1 5 0 4734.67 4409.01 166.73 o 3 5 0 13486.05 12285.17 221.42 o 5 5 0 8588.89 8227.53 331.45 o 7 5 0 758.05 702.44 91.58 o 9 5 0 564.03 486.96 47.42 o 0 6 0 28687.97 30083.71 499.77 o 2 6 0 3368.58 3877.17 207.91 o 4 6 0 1.72 33.18 53.25 o 6 6 0 1847.46 1703.58 61.24 o 8 6 0 49.29 10.87 54.27 o 1 7 0 22.44 496.83 358.28 o 3 7 0 7187.33 7120.41 2538.47 o 5 7 0 351.23 534.77 286.18 o 2 8 0 3656.63 4518.52 590.72 o -11 1 1 8761.68 10043.35 273.93 o -9 1 1 6835.46 7510.59 89.53 o -7 1 1 27390.57 23449.80 631.06 o -5 1 1 64.21 -3.72 76.53 o -3 1 1 11083.45 13536.58 532.13 o -1 1 1 212.75 282.37 24.38 o 1 1 1 76510.30 78038.84 1490.60 o 3 1 1 19139.70 20526.42 419.27 o 5 1 1 3458.16 3666.43 154.98 o 7 1 1 1875.60 1929.70 177.81 o 9 1 1 2687.95 3202.34 81.87 o 11 1 1 1557.83 1670.46 110.81 o -12 2 1 4580.50 4402.49 216.55 o -10 2 1 17846.70 19204.06 402.00 o -8 2 1 12756.80 12589.54 408.06 o -6 2 1 66.69 157.84 104.06 o -4 2 1 26299.21 28341.40 866.49 o -2 2 1 14033.44 15196.86 276.12 o 0 2 1 3026.97 3186.09 115.65 o 2 2 1 758.41 669.64 54.68 o 4 2 1 95814.50 102363.39 1439.85 o 6 2 1 56854.59 62723.59 773.37 o 8 2 1 25242.84 26402.43 390.66 o 10 2 1 1632.20 1802.26 59.15 o 12 2 1 556.06 498.67 62.39 o -11 3 1 27894.96 33114.49 276.30 o -9 3 1 12334.38 12951.96 294.56 o -7 3 1 38518.23 35998.12 1662.21 o -5 3 1 5678.06 5125.93 292.61 o -3 3 1 14793.07 15932.35 355.27 o -1 3 1 1488.70 1654.72 137.83 o 1 3 1 95980.01 99441.09 2229.40 o 3 3 1 21505.27 22101.37 803.39 o 5 3 1 27849.50 23328.07 1303.15 o 7 3 1 16407.12 16812.54 416.27 o 9 3 1 7304.23 8207.01 159.13 o 11 3 1 678.43 751.81 48.94 o -10 4 1 9916.68 9149.06 335.31 o -8 4 1 24376.59 25630.02 554.48 o -6 4 1 559.57 655.25 79.84 o -4 4 1 25304.51 22244.86 605.12 o -2 4 1 34901.11 31363.27 1223.94 o 0 4 1 103.25 77.64 54.43 o 2 4 1 9549.06 8454.57 266.08 o 4 4 1 29101.45 26835.14 1911.97 o 6 4 1 11319.89 11859.30 431.19 o 8 4 1 3259.25 3523.66 121.06 o 10 4 1 762.36 715.45 93.44 o -9 5 1 3958.36 3651.83 93.41 o -7 5 1 5315.28 5202.18 182.94 o -5 5 1 31417.24 29663.15 1017.72 o -3 5 1 267.07 385.36 55.27 o -1 5 1 25018.27 22033.13 396.47 o 1 5 1 11896.57 10229.76 232.38 o 3 5 1 333.91 353.54 37.65 o 5 5 1 1834.40 1754.18 79.28 o 7 5 1 3736.37 3849.23 208.55 o 9 5 1 41.89 17.63 41.60 o -8 6 1 5276.01 4241.30 590.83 o -6 6 1 1128.73 1459.76 100.70 o -4 6 1 2992.08 2885.33 146.75 o -2 6 1 12612.71 13240.25 540.05 o 0 6 1 0.05 453.52 97.09 o 2 6 1 18643.35 18796.73 1178.75 o 4 6 1 14.49 68.91 53.39 o 6 6 1 10147.43 10296.07 276.23 o 8 6 1 1217.29 969.07 63.41 o -5 7 1 11456.42 11074.42 4723.40 o -3 7 1 239.74 464.88 83.65 o -1 7 1 10139.14 14082.75 501.61 o 1 7 1 1014.26 1353.64 116.54 o 3 7 1 5898.88 7282.37 134.28 o 5 7 1 22.35 -33.02 141.54 o -2 8 1 295.30 3149.47 1637.65 o 2 8 1 1065.51 4344.10 2147.33 o -12 0 2 2217.64 2056.51 126.89 o -10 0 2 44665.17 45939.54 949.98 o -8 0 2 10610.38 10405.54 408.20 o -6 0 2 185091.92 190067.47 1826.55 o -4 0 2 3201.91 4051.24 191.33 o -2 0 2 20202.04 25966.81 493.76 o 0 0 2 14275.37 14872.00 129.40 o 2 0 2 1089.75 1176.02 98.02 o 4 0 2 8274.89 8354.03 168.14 o 6 0 2 1275.38 1479.18 166.97 o 8 0 2 2024.05 2084.34 82.17 o 10 0 2 37993.73 42606.54 1733.71 o -11 1 2 473.38 550.24 41.76 o -9 1 2 21126.15 22302.16 619.36 o -7 1 2 20783.97 20075.34 874.84 o -5 1 2 14783.81 15732.82 220.68 o -3 1 2 198901.95 207038.70 2105.25 o -1 1 2 555.91 466.74 53.34 o 1 1 2 5448.96 5984.27 186.80 o 3 1 2 98.82 117.79 48.82 o 5 1 2 6481.74 7134.07 357.07 o 7 1 2 54433.07 57813.38 1214.22 o 9 1 2 7881.19 8492.71 193.50 o 11 1 2 7065.64 7560.75 327.27 o -12 2 2 5713.00 5959.00 114.96 o -10 2 2 6112.13 6750.76 94.32 o -8 2 2 25.73 60.13 43.15 o -6 2 2 25173.76 23915.97 1236.71 o -4 2 2 5072.81 5120.72 133.77 o -2 2 2 248.37 199.31 41.63 o 0 2 2 24348.10 25993.08 690.03 o 2 2 2 270.80 270.76 52.93 o 4 2 2 4980.86 5099.47 133.94 o 6 2 2 2649.85 2699.59 187.49 o 8 2 2 515.68 633.64 51.35 o 10 2 2 10055.38 11433.64 355.53 o -11 3 2 2663.58 3064.62 137.45 o -9 3 2 5991.76 6446.97 151.99 o -7 3 2 557.85 653.93 70.73 o -5 3 2 7212.13 6230.88 383.68 o -3 3 2 1128.86 1280.91 131.61 o -1 3 2 9068.85 8899.33 211.50 o 1 3 2 11231.71 11446.78 468.74 o 3 3 2 9441.71 8646.23 319.09 o 5 3 2 5085.82 4825.05 189.73 o 7 3 2 1200.37 1240.83 61.57 o 9 3 2 1062.23 1139.53 103.74 o 11 3 2 65.43 50.48 52.80 o -10 4 2 4886.12 5019.81 327.13 o -8 4 2 21178.71 22197.37 284.00 o -6 4 2 9422.92 9097.20 263.75 o -4 4 2 11191.79 9903.45 296.39 o -2 4 2 6.22 133.59 94.52 o 0 4 2 113.05 105.72 66.68 o 2 4 2 566.97 746.83 225.00 o 4 4 2 4.11 -1.07 45.73 o 6 4 2 70.72 107.00 35.76 o 8 4 2 5369.58 5632.24 176.76 o 10 4 2 5932.12 5850.58 610.22 o -9 5 2 917.48 1076.09 88.45 o -7 5 2 2258.10 2267.64 123.90 o -5 5 2 15253.84 14598.83 210.79 o -3 5 2 27873.58 26673.89 315.60 o -1 5 2 9176.82 8190.50 103.33 o 1 5 2 828.03 779.48 48.92 o 3 5 2 2003.82 1965.31 78.74 o 5 5 2 3770.18 3341.20 85.35 o 7 5 2 15352.81 16481.37 261.68 o -6 6 2 12913.41 13203.58 425.30 o -4 6 2 141.17 300.10 49.63 o -2 6 2 3592.26 3588.77 125.60 o 0 6 2 4929.52 5163.00 262.48 o 2 6 2 227.88 265.37 53.28 o 4 6 2 2553.27 2346.33 124.03 o 6 6 2 1111.08 1013.60 68.94 o 8 6 2 86.97 19.50 44.91 o -5 7 2 412.30 592.66 121.62 o -3 7 2 4163.03 3459.62 853.64 o -1 7 2 1605.84 1800.13 103.52 o 1 7 2 3842.90 5279.29 112.68 o 3 7 2 4243.82 5145.32 195.75 o 5 7 2 516.54 368.08 214.78 o -2 8 2 793.11 3627.32 1714.43 o 2 8 2 15.99 -20.50 63.58 o -11 1 3 1.16 59.90 46.10 o -9 1 3 1170.91 1246.37 43.54 o -7 1 3 1341.27 1371.02 172.36 o -5 1 3 10220.63 11055.52 185.95 o -3 1 3 16442.17 18618.85 197.24 o -1 1 3 25592.63 26699.26 1622.48 o 1 1 3 24529.10 26979.96 366.64 o 3 1 3 28769.21 31013.04 742.59 o 5 1 3 3556.76 3493.14 113.34 o 7 1 3 4543.94 4663.41 85.25 o 9 1 3 129.05 166.64 45.43 o 11 1 3 5194.84 5622.30 292.42 o -12 2 3 3345.81 3097.35 225.74 o -10 2 3 4432.63 4756.04 100.45 o -8 2 3 142.04 137.88 43.05 o -6 2 3 5825.19 5769.90 406.77 o -4 2 3 35107.49 37048.71 936.04 o -2 2 3 137703.23 142872.45 2754.69 o 0 2 3 129071.39 120713.83 3929.37 o 2 2 3 4056.35 3998.78 91.58 o 4 2 3 608.36 608.83 72.47 o 6 2 3 7336.85 7187.77 510.71 o 8 2 3 9959.67 11207.04 298.84 o 10 2 3 104.86 172.51 35.49 o -11 3 3 3189.17 3396.92 94.24 o -9 3 3 2449.21 2461.70 87.71 o -7 3 3 1429.72 1649.13 76.43 o -5 3 3 21521.56 19732.33 1207.52 o -3 3 3 16133.16 15351.38 440.81 o -1 3 3 10250.09 9414.58 354.16 o 1 3 3 34602.66 30887.55 548.33 o 3 3 3 99139.22 97174.41 4246.82 o 5 3 3 1172.09 769.62 240.32 o 7 3 3 4878.57 4912.91 137.27 o 9 3 3 1072.99 1156.80 74.68 o 11 3 3 14437.88 13577.71 382.72 o -10 4 3 918.88 997.34 48.92 o -8 4 3 3554.05 3833.75 83.25 o -6 4 3 937.71 876.30 47.00 o -4 4 3 4897.99 4399.18 239.96 o -2 4 3 17431.21 17280.53 196.49 o 0 4 3 38372.04 33901.25 1332.32 o 2 4 3 3622.36 2762.96 163.46 o 4 4 3 679.40 545.46 52.38 o 6 4 3 11350.00 10558.72 674.06 o 8 4 3 8308.96 9631.07 247.02 o 10 4 3 99.53 102.89 31.86 o -9 5 3 1225.00 1533.82 61.65 o -7 5 3 738.48 787.56 78.43 o -5 5 3 2786.76 2701.14 76.53 o -3 5 3 4835.38 4337.36 63.83 o -1 5 3 1577.15 1456.86 66.30 o 1 5 3 17.85 31.88 39.70 o 3 5 3 3414.24 3065.87 84.98 o 5 5 3 13591.30 12561.13 384.90 o 7 5 3 18.34 71.07 34.92 o -8 6 3 6835.90 6241.28 599.33 o -6 6 3 4005.53 4145.95 99.83 o -4 6 3 5869.80 5842.29 115.77 o -2 6 3 6639.09 7243.37 274.94 o 0 6 3 738.30 726.27 70.39 o 2 6 3 15242.62 15095.62 891.10 o 4 6 3 2.20 33.05 67.65 o 6 6 3 7183.64 7295.16 183.94 o -5 7 3 1722.05 1712.44 118.97 o -3 7 3 1.67 58.34 97.81 o -1 7 3 262.69 286.05 72.36 o 1 7 3 5103.85 7282.99 146.52 o 3 7 3 1136.43 1324.02 97.76 o 5 7 3 5415.00 5397.19 284.12 o -2 8 3 5781.32 7949.36 2061.58 o -12 0 4 3675.50 3397.10 120.18 o -10 0 4 205.67 225.52 62.71 o -8 0 4 47105.84 44206.51 915.22 o -6 0 4 3672.10 3889.93 168.86 o -4 0 4 9346.47 10024.53 199.63 o -2 0 4 23849.71 28607.00 342.13 o 0 0 4 81240.52 82937.22 1874.68 o 2 0 4 8397.84 9464.76 237.86 o 4 0 4 303904.34 307420.72 1379.20 o 6 0 4 4887.35 4255.99 290.43 o 8 0 4 37488.41 36371.24 1630.73 o 10 0 4 13755.43 14763.45 630.67 o -11 1 4 24681.59 28276.22 781.79 o -9 1 4 12766.75 13614.93 403.96 o -7 1 4 13517.71 13074.93 298.65 o -5 1 4 20573.38 23191.31 715.76 o -3 1 4 45418.78 50872.46 1231.49 o -1 1 4 741.57 626.62 117.31 o 1 1 4 192064.75 180585.41 5961.65 o 3 1 4 1500.51 1173.51 119.88 o 5 1 4 3517.12 3161.50 117.14 o 7 1 4 73860.84 77882.52 957.88 o 9 1 4 65.66 129.88 40.95 o 11 1 4 8268.88 8391.87 453.05 o -12 2 4 272.94 390.76 42.86 o -10 2 4 215.79 445.58 52.64 o -8 2 4 9379.56 8594.82 115.28 o -6 2 4 463.19 563.10 85.33 o -4 2 4 7186.47 8054.67 233.01 o -2 2 4 43274.62 47777.41 977.75 o 0 2 4 10451.75 10949.00 323.61 o 2 2 4 8729.18 8682.48 205.35 o 4 2 4 77813.16 81137.03 4098.82 o 6 2 4 3381.31 3443.70 272.00 o 8 2 4 3659.04 3826.36 139.76 o 10 2 4 7269.97 8003.68 272.27 o -11 3 4 196.53 225.82 46.49 o -9 3 4 6937.78 7391.79 218.05 o -7 3 4 776.15 867.44 49.76 o -5 3 4 17366.76 16335.38 684.73 o -3 3 4 334.38 353.16 69.79 o -1 3 4 13200.38 12964.63 472.14 o 1 3 4 5081.15 4535.95 288.27 o 3 3 4 7210.24 7132.30 300.07 o 5 3 4 7311.72 7073.43 509.67 o 7 3 4 3874.48 4062.63 180.95 o 9 3 4 8915.84 9001.40 387.35 o 11 3 4 85.87 6.52 42.58 o -10 4 4 838.67 1148.90 61.74 o -8 4 4 98.24 79.07 52.31 o -6 4 4 7763.78 7610.23 217.59 o -4 4 4 165.51 119.50 75.56 o -2 4 4 11159.43 11958.26 236.03 o 0 4 4 1147.52 1005.48 156.68 o 2 4 4 31230.75 20783.42 872.41 o 4 4 4 22898.87 21095.19 738.82 o 6 4 4 20234.33 19582.28 1148.14 o 8 4 4 835.67 900.62 97.52 o -9 5 4 9315.82 10265.59 641.70 o -7 5 4 1992.29 1948.97 94.15 o -5 5 4 195.09 310.00 46.90 o -3 5 4 1053.30 1049.60 51.28 o -1 5 4 10787.18 10002.61 193.96 o 1 5 4 10356.98 9402.84 195.88 o 3 5 4 7467.84 6982.06 139.21 o 5 5 4 3275.10 2874.89 70.29 o 7 5 4 6392.69 5604.58 619.15 o -8 6 4 4191.12 3949.88 388.20 o -6 6 4 2825.75 2625.80 136.13 o -4 6 4 465.91 505.92 50.46 o -2 6 4 3726.43 3768.46 184.07 o 0 6 4 275.97 264.75 68.24 o 2 6 4 1611.35 1428.30 138.78 o 4 6 4 16938.65 18433.55 599.84 o 6 6 4 2962.61 3027.04 90.61 o -5 7 4 6371.10 5241.91 126.39 o -3 7 4 371.67 414.30 94.31 o -1 7 4 174.71 274.20 93.50 o 1 7 4 7897.97 10241.03 228.53 o 3 7 4 0.74 37.30 83.79 o 5 7 4 189.78 156.59 99.92 o -2 8 4 7124.67 5833.80 105.53 o 0 8 4 1480.48 1193.95 83.09 o -11 1 5 341.78 426.26 45.98 o -9 1 5 87.72 205.86 36.79 o -7 1 5 26220.98 25735.26 807.50 o -5 1 5 32178.98 35399.31 536.13 o -3 1 5 22561.45 23542.07 965.77 o -1 1 5 781.88 696.91 64.64 o 1 1 5 14940.65 16362.29 442.78 o 3 1 5 52.06 64.08 49.03 o 5 1 5 24414.98 23514.95 656.14 o 7 1 5 3613.60 3895.24 81.72 o 9 1 5 5804.87 5957.28 139.95 o 11 1 5 2078.42 1812.24 184.27 o -12 2 5 3079.03 2712.46 148.25 o -10 2 5 25285.96 26696.53 496.71 o -8 2 5 16240.13 16073.88 531.55 o -6 2 5 44330.51 45170.56 2928.65 o -4 2 5 32427.67 36280.56 1090.70 o -2 2 5 217.51 193.47 69.01 o 0 2 5 41534.48 45359.62 551.34 o 2 2 5 16947.21 16844.50 624.39 o 4 2 5 3069.73 3148.99 113.31 o 6 2 5 202.09 179.73 37.98 o 8 2 5 31446.84 34711.47 940.48 o 10 2 5 18543.39 20056.35 982.38 o -11 3 5 844.04 856.82 46.21 o -9 3 5 1419.62 1493.97 61.32 o -7 3 5 55393.99 51809.70 1456.69 o -5 3 5 20780.10 20943.67 614.09 o -3 3 5 99520.61 101715.75 831.50 o -1 3 5 11101.06 11149.06 420.13 o 1 3 5 6244.54 5029.48 188.07 o 3 3 5 846.02 1130.67 147.42 o 5 3 5 59794.19 57442.41 1408.32 o 7 3 5 5859.08 6412.49 241.53 o 9 3 5 9596.62 10234.95 386.71 o -10 4 5 10923.70 12246.86 823.03 o -8 4 5 636.92 697.22 54.79 o -6 4 5 19847.81 19110.94 307.09 o -4 4 5 30842.52 28421.14 241.77 o -2 4 5 47.15 363.38 152.02 o 0 4 5 26326.37 23661.46 1536.99 o 2 4 5 35788.63 23055.95 1236.50 o 4 4 5 952.56 833.31 45.27 o 6 4 5 9173.76 9136.28 408.45 o 8 4 5 16013.39 16099.21 1414.24 o -9 5 5 8601.76 9017.83 548.28 o -7 5 5 7111.99 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