#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/93/2219311.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_2219311_Fobs loop_ _publ_author_name 'Song, Guang-Liang' 'Liu, Shan' 'Liu, Hua-Jun' 'Zeng, Tao' 'Zhu, Hong-Jun' _publ_section_title ; 2,5-Dibromoterephthalic acid dihydrate ; _journal_coeditor_code EZ2130 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1860 _journal_volume 64 _journal_year 2008 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 92.740 _cell_angle_gamma 90.000 _cell_length_a 10.6700 _cell_length_b 7.4130 _cell_length_c 7.0740 _exptl_crystal_F_000 348.00 _reflns_d_resolution_high 0.8344 _[local]_cod_data_source_file ez2130Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' S in P2(1)/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 170.23 _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+1/2, -z+1/2' '-x, -y, -z' 'x, -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 1 0 0 2759.28 2909.23 26.53 o 2 0 0 5926.03 5892.25 105.57 o 3 0 0 8509.72 8799.01 265.65 o 4 0 0 81.52 28.49 6.43 o 5 0 0 513.59 463.59 28.66 o 6 0 0 3312.97 3779.64 239.63 o 7 0 0 461.83 601.17 41.34 o 8 0 0 846.67 799.59 130.04 o 9 0 0 1116.09 1152.77 206.18 o 10 0 0 73.71 144.75 18.61 o 11 0 0 552.19 592.56 53.48 o 12 0 0 94.71 100.21 57.79 o 1 1 0 3562.24 4225.79 319.64 o 2 1 0 5664.56 5231.29 643.31 o 3 1 0 36.29 27.49 4.64 o 4 1 0 9130.85 9261.16 113.80 o 5 1 0 2287.50 2407.37 18.87 o 6 1 0 1095.86 765.82 67.96 o 7 1 0 2323.80 2536.18 208.34 o 8 1 0 107.59 126.56 16.01 o 9 1 0 838.24 923.92 32.90 o 10 1 0 456.78 517.17 65.79 o 11 1 0 1.25 17.69 14.38 o 12 1 0 61.79 67.45 14.82 o 0 2 0 2370.36 2751.93 20.90 o 1 2 0 22.86 32.29 3.88 o 2 2 0 32.73 42.17 5.20 o 3 2 0 1528.09 1624.37 222.04 o 4 2 0 1900.67 1872.13 221.06 o 5 2 0 36.57 37.50 9.06 o 6 2 0 86.44 63.68 10.13 o 7 2 0 26.51 20.04 10.61 o 8 2 0 247.91 254.05 55.13 o 9 2 0 429.57 476.46 51.21 o 10 2 0 177.85 191.23 31.93 o 11 2 0 18.78 73.92 27.06 o 12 2 0 2.13 8.12 12.37 o 1 3 0 2056.21 2087.52 77.07 o 2 3 0 278.98 296.36 173.65 o 3 3 0 66.04 64.21 49.79 o 4 3 0 176.29 198.75 29.66 o 5 3 0 259.69 267.09 13.88 o 6 3 0 196.92 214.85 18.80 o 7 3 0 495.57 406.86 33.43 o 8 3 0 35.88 38.38 14.51 o 9 3 0 179.81 131.91 15.65 o 10 3 0 139.14 129.51 16.10 o 11 3 0 4.41 8.17 24.51 o 12 3 0 36.59 52.59 13.46 o 0 4 0 2985.60 3212.83 33.47 o 1 4 0 3045.71 3176.51 88.81 o 2 4 0 1236.70 1171.76 56.95 o 3 4 0 5347.83 5045.71 397.60 o 4 4 0 48.39 40.02 10.51 o 5 4 0 3146.31 3415.02 481.97 o 6 4 0 826.65 1006.13 186.19 o 7 4 0 58.94 104.20 42.19 o 8 4 0 1768.54 1691.97 170.23 o 9 4 0 373.03 347.50 19.80 o 10 4 0 107.34 89.21 35.92 o 11 4 0 324.12 295.10 73.42 o 1 5 0 8338.69 8667.35 172.28 o 2 5 0 5438.71 5394.27 229.11 o 3 5 0 788.22 836.31 54.91 o 4 5 0 4413.92 4100.95 384.92 o 5 5 0 572.37 621.46 80.99 o 6 5 0 271.27 360.31 47.80 o 7 5 0 951.66 1067.42 152.48 o 8 5 0 109.27 153.38 19.66 o 9 5 0 698.13 644.63 96.31 o 10 5 0 683.22 514.23 52.76 o 0 6 0 4697.01 4860.10 63.75 o 1 6 0 1102.89 1175.68 27.00 o 2 6 0 569.68 458.13 20.70 o 3 6 0 1790.37 1750.37 88.43 o 4 6 0 290.55 272.57 46.49 o 5 6 0 1481.79 1405.97 158.61 o 6 6 0 1176.36 1286.41 217.87 o 7 6 0 277.75 276.37 51.64 o 8 6 0 939.46 954.87 102.40 o 9 6 0 56.47 47.73 21.22 o 1 7 0 261.59 219.90 28.84 o 2 7 0 31.03 12.01 25.03 o 3 7 0 214.24 231.96 27.13 o 4 7 0 129.96 128.03 26.43 o 5 7 0 29.61 22.72 41.61 o 6 7 0 77.79 20.27 50.06 o 7 7 0 32.12 59.93 22.53 o 0 8 0 749.99 647.66 59.42 o 1 8 0 71.81 21.27 69.37 o 2 8 0 304.47 296.69 39.57 o 3 8 0 582.39 558.71 43.89 o 4 8 0 175.47 219.83 37.75 o 5 8 0 147.23 170.03 45.02 o -12 1 1 4.46 39.72 19.69 o -11 1 1 106.01 116.06 27.85 o -10 1 1 260.18 270.44 32.04 o -9 1 1 119.77 131.26 25.32 o -8 1 1 1066.94 815.66 32.63 o -7 1 1 71.06 56.34 14.22 o -6 1 1 708.27 528.27 21.11 o -5 1 1 3713.87 3861.44 34.88 o -4 1 1 513.64 525.65 15.37 o -3 1 1 6466.22 5832.32 37.30 o -2 1 1 1530.44 1528.12 17.06 o -1 1 1 346.94 383.91 8.52 o 0 1 1 130.26 158.30 6.06 o 1 1 1 86.02 77.66 5.57 o 2 1 1 459.49 541.19 12.23 o 3 1 1 6229.53 6011.22 40.84 o 4 1 1 8.46 3.14 9.63 o 5 1 1 1915.01 1422.22 28.14 o 6 1 1 1761.55 1819.46 28.23 o 7 1 1 43.64 28.43 14.27 o 8 1 1 1002.72 1053.06 28.24 o 9 1 1 499.65 460.39 28.29 o 10 1 1 180.66 173.83 23.70 o 11 1 1 112.74 206.92 23.11 o 12 1 1 11.65 34.63 18.35 o -12 2 1 226.73 249.42 25.93 o -11 2 1 69.09 127.07 23.02 o -10 2 1 452.91 657.22 33.48 o -9 2 1 418.92 500.32 29.89 o -8 2 1 212.09 196.34 22.77 o -7 2 1 3080.88 2795.18 50.40 o -6 2 1 1010.93 1041.17 28.45 o -5 2 1 217.63 269.35 15.85 o -4 2 1 6988.01 6777.37 49.18 o -3 2 1 2160.51 2229.08 25.01 o -2 2 1 2323.84 2639.55 25.41 o -1 2 1 15543.36 15477.27 224.56 o 0 2 1 555.55 650.40 12.39 o 1 2 1 8169.47 8211.48 161.34 o 2 2 1 10979.33 11041.93 199.03 o 3 2 1 1406.89 1580.35 23.25 o 4 2 1 6743.85 7382.58 53.04 o 5 2 1 1462.41 1526.60 29.54 o 6 2 1 854.23 837.76 26.80 o 7 2 1 2000.81 1591.34 37.86 o 8 2 1 814.74 566.50 27.29 o 9 2 1 137.00 89.07 20.37 o 10 2 1 399.30 292.28 25.66 o 11 2 1 3.83 4.60 18.27 o 12 2 1 226.50 244.82 21.65 o -12 3 1 5.24 8.35 17.52 o -11 3 1 349.67 451.05 29.98 o -10 3 1 105.57 128.08 24.69 o -9 3 1 43.34 43.94 23.17 o -8 3 1 712.96 889.70 36.22 o -7 3 1 251.45 291.71 25.60 o -6 3 1 2763.33 3266.25 48.90 o -5 3 1 4292.85 4661.70 50.19 o -4 3 1 77.24 100.08 12.17 o -3 3 1 6745.28 8060.26 54.22 o -2 3 1 8003.36 8274.13 46.67 o -1 3 1 12.83 8.35 8.35 o 0 3 1 10589.24 10575.40 213.92 o 1 3 1 445.80 388.64 13.05 o 2 3 1 3683.75 4006.18 33.52 o 3 3 1 6737.85 7112.19 47.85 o 4 3 1 1626.05 1935.88 30.79 o 5 3 1 1708.08 1879.48 34.73 o 6 3 1 4702.50 5042.22 58.76 o 7 3 1 10.77 4.62 19.46 o 8 3 1 709.41 707.20 30.72 o 9 3 1 245.50 135.71 22.70 o 10 3 1 66.36 24.58 18.71 o 11 3 1 272.36 216.45 21.94 o -11 4 1 49.91 64.47 19.53 o -10 4 1 76.20 72.94 25.80 o -9 4 1 204.96 290.98 29.69 o -8 4 1 13.27 26.30 26.30 o -7 4 1 1568.95 1724.12 45.77 o -6 4 1 892.62 992.67 34.34 o -5 4 1 87.70 101.66 19.71 o -4 4 1 1233.93 1386.94 32.08 o -3 4 1 77.83 25.59 14.35 o -2 4 1 51.30 2.43 11.59 o -1 4 1 2464.25 2252.90 29.81 o 0 4 1 68.61 51.52 12.17 o 1 4 1 1255.08 1104.62 22.94 o 2 4 1 1189.25 1173.85 24.18 o 3 4 1 241.84 243.24 16.26 o 4 4 1 967.96 1005.23 26.06 o 5 4 1 576.88 668.82 25.83 o 6 4 1 762.01 839.81 31.81 o 7 4 1 1132.12 1209.66 38.75 o 8 4 1 125.12 91.28 25.23 o 9 4 1 125.34 123.75 22.64 o 10 4 1 92.77 46.04 21.89 o 11 4 1 0.27 2.04 17.73 o -10 5 1 9.74 42.58 25.31 o -9 5 1 5.39 23.49 30.27 o -8 5 1 20.51 82.45 27.32 o -7 5 1 0.85 36.66 25.02 o -6 5 1 248.18 281.92 28.03 o -5 5 1 0.69 44.95 22.49 o -4 5 1 240.33 229.80 27.03 o -3 5 1 47.74 45.00 19.96 o -2 5 1 10.18 21.03 16.81 o -1 5 1 1.98 14.66 16.32 o 0 5 1 523.17 424.89 21.53 o 1 5 1 175.54 161.10 18.52 o 2 5 1 19.50 8.20 17.53 o 3 5 1 4.50 28.30 18.25 o 4 5 1 111.77 97.83 20.75 o 5 5 1 9.00 4.83 20.73 o 6 5 1 74.59 105.63 25.00 o 7 5 1 14.30 41.59 24.55 o 8 5 1 0.16 7.47 25.55 o 9 5 1 0.71 15.14 25.69 o 10 5 1 47.33 17.71 23.38 o -9 6 1 171.61 234.94 34.69 o -8 6 1 1.80 1.10 31.01 o -7 6 1 729.65 809.36 39.78 o -6 6 1 986.20 929.42 42.32 o -5 6 1 464.07 524.46 35.94 o -4 6 1 2095.60 2521.62 56.81 o -3 6 1 604.99 483.27 29.25 o -2 6 1 644.07 713.76 24.76 o -1 6 1 1504.71 1370.40 40.99 o 0 6 1 8.58 6.73 24.23 o 1 6 1 1396.09 1284.33 38.82 o 2 6 1 401.23 422.83 29.22 o 3 6 1 7.94 15.67 25.95 o 4 6 1 1555.25 1660.33 46.52 o 5 6 1 1282.36 1253.01 42.29 o 6 6 1 164.66 178.07 30.11 o 7 6 1 1420.26 1501.68 48.02 o 8 6 1 78.43 75.45 31.67 o 9 6 1 116.58 68.76 31.88 o -7 7 1 5.60 14.97 28.96 o -6 7 1 1018.22 889.67 42.60 o -5 7 1 1871.24 1735.34 58.17 o -4 7 1 98.24 83.55 40.19 o -3 7 1 2429.60 2622.41 72.13 o -2 7 1 3083.73 3451.33 77.95 o -1 7 1 35.44 96.23 37.13 o 0 7 1 3457.32 3682.78 74.35 o 1 7 1 1463.44 1416.96 52.89 o 2 7 1 1973.56 2210.03 59.59 o 3 7 1 4430.91 4398.46 80.53 o 4 7 1 15.79 36.02 36.02 o 5 7 1 1762.71 1823.93 59.88 o 6 7 1 1090.84 1025.02 50.99 o 7 7 1 47.20 56.25 36.04 o -5 8 1 137.90 91.05 48.94 o -4 8 1 2752.67 3079.03 92.94 o -3 8 1 516.62 492.49 60.81 o -2 8 1 2124.69 1996.52 62.93 o -1 8 1 2302.53 2605.51 87.52 o 0 8 1 34.83 39.24 56.04 o 1 8 1 1433.95 1418.69 72.40 o 2 8 1 2176.49 2238.88 79.33 o 3 8 1 1.50 18.44 52.77 o 4 8 1 2076.07 1938.39 77.18 o 5 8 1 722.77 958.55 59.94 o -12 0 2 23.76 6.32 18.46 o -11 0 2 558.54 595.57 35.91 o -10 0 2 118.06 129.69 27.45 o -9 0 2 55.89 17.42 28.09 o -8 0 2 2760.60 2785.08 25.65 o -7 0 2 392.30 365.57 16.83 o -6 0 2 1075.69 825.72 19.60 o -5 0 2 3620.10 2788.06 37.51 o -4 0 2 1298.03 1136.42 21.81 o -3 0 2 663.66 732.91 15.38 o -2 0 2 10035.61 9402.57 42.41 o -1 0 2 349.47 331.44 9.42 o 0 0 2 24834.28 24971.59 271.63 o 1 0 2 28977.22 28994.66 6.95 o 2 0 2 2068.01 2064.99 25.69 o 3 0 2 6011.81 5048.28 42.20 o 4 0 2 2390.04 1845.57 30.03 o 5 0 2 3022.98 3073.10 32.84 o 6 0 2 1704.69 1824.71 29.36 o 7 0 2 28.50 8.09 16.69 o 8 0 2 794.30 660.22 31.69 o 9 0 2 290.92 338.12 28.32 o 10 0 2 82.22 77.78 24.90 o 11 0 2 385.46 591.63 34.88 o 12 0 2 182.82 225.53 29.45 o -12 1 2 172.82 182.54 20.20 o -11 1 2 8.13 18.72 18.72 o -10 1 2 272.98 337.32 23.99 o -9 1 2 622.82 504.85 27.59 o -8 1 2 152.94 131.04 20.78 o -7 1 2 574.02 583.74 26.72 o -6 1 2 1560.91 1613.02 34.26 o -5 1 2 26.33 9.24 11.68 o -4 1 2 6225.56 6446.78 47.15 o -3 1 2 2767.78 2495.37 25.46 o -2 1 2 2137.28 2395.23 6.96 o -1 1 2 9869.16 9299.21 5.94 o 0 1 2 198.69 233.13 9.32 o 1 1 2 3383.39 3896.03 29.86 o 2 1 2 3783.90 4345.34 35.23 o 3 1 2 3.09 20.69 9.64 o 4 1 2 1024.51 977.42 22.61 o 5 1 2 3874.13 3355.50 41.99 o 6 1 2 39.68 24.61 15.53 o 7 1 2 1362.72 1425.47 31.09 o 8 1 2 333.49 213.80 21.75 o 9 1 2 841.16 871.63 25.97 o 10 1 2 577.77 436.31 28.87 o 11 1 2 32.96 10.16 20.84 o 12 1 2 100.51 170.47 22.64 o -12 2 2 14.56 22.26 13.20 o -11 2 2 21.11 58.20 15.76 o -10 2 2 83.84 63.07 19.84 o -9 2 2 0.47 8.79 20.71 o -8 2 2 918.50 919.61 36.29 o -7 2 2 25.41 12.51 20.43 o -6 2 2 16.02 22.67 16.56 o -5 2 2 829.32 852.85 25.89 o -4 2 2 0.85 7.21 11.47 o -3 2 2 24.98 17.79 8.67 o -2 2 2 58.22 54.60 8.80 o -1 2 2 599.48 714.12 14.93 o 0 2 2 385.15 467.83 13.04 o 1 2 2 3045.48 3140.75 28.43 o 2 2 2 10.84 17.00 8.58 o 3 2 2 914.70 976.64 20.54 o 4 2 2 16.24 11.32 12.36 o 5 2 2 1276.00 1311.57 28.43 o 6 2 2 6.93 20.79 15.93 o 7 2 2 13.58 4.46 16.82 o 8 2 2 315.06 218.65 21.95 o 9 2 2 118.23 46.27 19.67 o 10 2 2 1.25 28.38 16.47 o 11 2 2 37.56 0.00 18.47 o -11 3 2 3.13 5.22 16.11 o -10 3 2 33.91 23.76 21.92 o -9 3 2 230.69 295.99 27.00 o -8 3 2 60.57 63.93 25.13 o -7 3 2 525.95 761.17 33.93 o -6 3 2 560.51 682.22 30.37 o -5 3 2 247.12 294.94 22.08 o -4 3 2 368.22 442.71 20.14 o -3 3 2 8.53 30.06 9.58 o -2 3 2 127.98 94.88 11.82 o -1 3 2 351.24 332.38 14.42 o 0 3 2 474.20 465.34 15.65 o 1 3 2 478.62 481.68 15.60 o 2 3 2 775.98 728.25 18.79 o 3 3 2 107.00 126.40 12.48 o 4 3 2 590.08 535.32 20.31 o 5 3 2 311.92 360.48 20.50 o 6 3 2 74.40 81.85 19.22 o 7 3 2 516.25 522.20 27.14 o 8 3 2 19.18 5.59 20.86 o 9 3 2 20.74 15.08 19.52 o 10 3 2 131.25 62.25 20.37 o 11 3 2 18.10 17.61 16.73 o -11 4 2 258.75 244.67 22.65 o -10 4 2 284.62 287.69 28.47 o -9 4 2 263.47 346.58 31.00 o -8 4 2 957.75 1207.71 47.02 o -7 4 2 469.27 661.35 36.41 o -6 4 2 201.63 223.21 27.35 o -5 4 2 1936.97 2092.72 41.37 o -4 4 2 966.22 1156.71 31.20 o -3 4 2 4048.35 3772.87 42.31 o -2 4 2 2596.81 2592.32 37.12 o -1 4 2 485.19 588.79 20.65 o 0 4 2 4950.23 5291.35 48.06 o 1 4 2 1949.77 1995.26 32.16 o 2 4 2 139.77 134.28 15.91 o 3 4 2 4067.73 4066.76 45.84 o 4 4 2 201.01 212.89 19.37 o 5 4 2 634.83 799.06 28.43 o 6 4 2 1501.94 1474.46 37.52 o 7 4 2 43.35 29.20 22.89 o 8 4 2 902.00 883.34 34.78 o 9 4 2 902.46 679.94 32.06 o 10 4 2 41.17 34.45 19.42 o -10 5 2 313.83 300.62 31.15 o -9 5 2 944.83 1181.71 45.35 o -8 5 2 4.78 21.27 29.58 o -7 5 2 1031.77 1039.02 25.93 o -6 5 2 591.28 690.88 34.78 o -5 5 2 199.12 200.15 27.49 o -4 5 2 3416.26 3539.46 53.94 o -3 5 2 1398.21 1311.55 33.61 o -2 5 2 1461.78 1458.35 34.43 o -1 5 2 6202.77 6371.45 63.80 o 0 5 2 1224.73 1402.90 33.95 o 1 5 2 3180.16 3243.76 47.19 o 2 5 2 8230.17 8130.99 72.18 o 3 5 2 32.78 44.38 20.75 o 4 5 2 3749.33 3885.41 56.11 o 5 5 2 1192.54 1216.22 36.80 o 6 5 2 101.10 147.04 25.36 o 7 5 2 667.51 678.02 34.87 o 8 5 2 147.51 163.84 29.01 o 9 5 2 258.25 203.28 28.12 o -9 6 2 5.81 1.07 30.88 o -8 6 2 524.95 578.24 41.22 o -7 6 2 688.83 784.32 39.78 o -6 6 2 294.45 291.68 33.35 o -5 6 2 1497.90 1633.26 48.59 o -4 6 2 37.08 45.14 27.43 o -3 6 2 1547.57 1677.05 46.33 o -2 6 2 1510.15 1365.72 42.58 o -1 6 2 256.29 327.74 29.10 o 0 6 2 4405.98 4093.23 62.68 o 1 6 2 1226.62 1193.39 39.65 o 2 6 2 55.81 44.08 25.71 o 3 6 2 1055.27 933.73 39.06 o 4 6 2 559.96 608.75 37.15 o 5 6 2 341.69 411.58 35.35 o 6 6 2 1475.84 1268.68 46.03 o 7 6 2 0.75 25.12 29.17 o 8 6 2 590.38 522.94 37.51 o -7 7 2 20.25 52.72 29.04 o -6 7 2 73.83 91.02 31.97 o -5 7 2 7.03 20.67 35.21 o -4 7 2 67.33 64.93 39.70 o -3 7 2 123.74 45.70 42.03 o -2 7 2 159.47 171.13 41.33 o -1 7 2 85.27 93.42 37.87 o 0 7 2 14.31 39.06 36.97 o 1 7 2 176.53 122.64 37.83 o 2 7 2 22.91 22.79 38.14 o 3 7 2 106.08 70.19 40.78 o 4 7 2 166.85 184.86 41.13 o 5 7 2 83.28 174.59 40.35 o 6 7 2 63.98 27.36 39.66 o 7 7 2 45.80 21.17 36.45 o -4 8 2 20.03 57.51 53.63 o -3 8 2 362.93 406.07 63.37 o -2 8 2 429.07 352.76 63.74 o -1 8 2 1.18 4.59 54.87 o 0 8 2 552.55 411.89 61.78 o 1 8 2 192.52 192.06 57.09 o 2 8 2 87.83 104.30 53.92 o 3 8 2 471.64 381.67 59.73 o 4 8 2 353.59 478.46 59.43 o -12 1 3 0.11 3.78 10.89 o -11 1 3 65.50 77.24 14.12 o -10 1 3 212.61 163.14 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