#------------------------------------------------------------------------------ #$Date: 2011-09-16 16:46:08 +0100 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: svn://www.crystallography.net/cod/hkl/2/2011377.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_2011377_Fobs loop_ _publ_author_name 'Bolte, Michael' 'Degen, Alexander' _publ_section_title ; rac-2,3-Dibromosuccinic acid ; _journal_issue 9 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first e410 _journal_volume 56 _journal_year 2000 _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 111.980 _cell_angle_gamma 90.000 _cell_length_a 12.7250 _cell_length_b 6.1670 _cell_length_c 10.2280 _exptl_crystal_F_000 520.00 _reflns_d_resolution_high 0.8001 _[local]_cod_data_source_file qd0022Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ad10 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 287.14 _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 3 0 0 7777.58 6409.27 191.39 o 4 0 0 82446.52 81859.13 2374.87 o 5 0 0 7939.58 7875.89 235.05 o 6 0 0 5982.89 6228.66 187.83 o 7 0 0 6128.49 7102.61 264.75 o 8 0 0 36594.62 40609.57 1182.31 o 9 0 0 13401.22 16511.00 607.78 o 10 0 0 417.17 464.35 28.42 o 11 0 0 2776.95 3500.80 123.57 o 12 0 0 7429.77 9251.57 953.26 o 13 0 0 8513.18 11559.17 623.78 o 14 0 0 851.02 945.80 85.81 o 1 1 0 103.14 111.26 5.46 o 2 1 0 113.01 203.37 8.30 o 3 1 0 80.29 80.96 6.67 o 4 1 0 1496.90 1439.92 85.73 o 5 1 0 395.58 386.04 23.10 o 6 1 0 244.38 224.10 12.12 o 7 1 0 298.76 271.89 14.87 o 8 1 0 2098.74 2086.61 60.22 o 9 1 0 1465.92 1519.15 40.89 o 10 1 0 248.13 270.81 19.12 o 11 1 0 354.78 422.87 24.63 o 12 1 0 1874.28 2394.85 118.19 o 13 1 0 1893.97 2283.62 98.58 o 14 1 0 182.01 223.10 39.56 o 0 2 0 36286.88 31983.14 1530.73 o 1 2 0 8391.40 7216.46 362.94 o 2 2 0 3021.98 3032.82 110.20 o 3 2 0 12217.02 11681.41 254.25 o 4 2 0 36623.66 36997.36 790.46 o 5 2 0 7901.16 7538.07 204.26 o 6 2 0 544.85 512.45 16.77 o 7 2 0 10256.45 9954.52 217.49 o 8 2 0 7876.63 7691.33 178.64 o 9 2 0 7082.59 7142.58 172.05 o 10 2 0 1313.20 1308.11 52.37 o 11 2 0 3571.18 4032.12 191.82 o 12 2 0 5500.72 6296.06 290.31 o 13 2 0 5498.95 6417.72 269.16 o 14 2 0 10.78 -0.87 23.47 o 1 3 0 694.77 660.84 17.76 o 2 3 0 1636.50 1397.89 54.23 o 3 3 0 408.68 405.41 20.16 o 4 3 0 17.59 18.76 7.51 o 5 3 0 1178.39 1161.60 33.85 o 6 3 0 1408.61 1274.94 35.19 o 7 3 0 2.73 10.49 11.29 o 8 3 0 35.57 42.11 13.14 o 9 3 0 872.82 807.34 31.41 o 10 3 0 845.99 832.36 43.28 o 11 3 0 9.61 21.09 20.96 o 12 3 0 44.82 42.92 26.84 o 13 3 0 895.98 933.68 69.13 o 0 4 0 2473.59 2419.10 82.82 o 1 4 0 1885.76 1878.93 49.45 o 2 4 0 2.33 15.08 8.25 o 3 4 0 4710.48 4228.07 129.48 o 4 4 0 472.81 419.29 18.89 o 5 4 0 601.74 625.91 24.34 o 6 4 0 606.36 615.77 22.33 o 7 4 0 5217.29 5098.37 126.08 o 8 4 0 972.70 1004.82 33.77 o 9 4 0 531.15 588.90 32.18 o 10 4 0 10.14 6.57 17.68 o 11 4 0 3653.87 3766.71 286.71 o 12 4 0 186.40 190.03 28.37 o 1 5 0 1443.84 1418.01 38.05 o 2 5 0 2068.11 2008.90 53.44 o 3 5 0 1160.38 1160.03 36.55 o 4 5 0 12.99 18.67 11.65 o 5 5 0 570.14 558.91 24.04 o 6 5 0 1601.12 1582.47 48.05 o 7 5 0 891.50 875.38 31.36 o 8 5 0 56.51 56.03 17.44 o 9 5 0 329.57 350.40 27.59 o 10 5 0 894.26 923.54 41.87 o 11 5 0 224.61 237.23 29.30 o 0 6 0 15.41 20.05 15.33 o 1 6 0 270.02 282.29 18.78 o 2 6 0 27.91 25.01 12.43 o 3 6 0 0.45 -2.01 12.21 o 4 6 0 178.82 173.08 17.47 o 5 6 0 475.65 500.41 24.91 o 6 6 0 133.15 123.83 17.84 o 7 6 0 336.66 311.47 23.06 o 8 6 0 7.57 2.13 17.97 o 9 6 0 387.44 396.68 34.20 o 1 7 0 339.59 369.15 21.99 o 2 7 0 883.67 929.84 36.00 o 3 7 0 698.43 748.51 31.21 o 4 7 0 1.37 9.07 15.46 o 5 7 0 218.76 224.22 22.44 o 6 7 0 678.51 657.71 31.25 o -15 1 1 181.10 178.92 40.21 o -14 1 1 117.25 108.68 31.84 o -13 1 1 284.44 304.22 28.85 o -12 1 1 107.89 115.83 20.96 o -11 1 1 18.56 -0.60 13.76 o -10 1 1 647.27 691.69 27.96 o -9 1 1 177.78 150.97 13.66 o -8 1 1 348.00 296.25 17.63 o -7 1 1 1851.88 1730.13 69.00 o -6 1 1 676.81 613.79 21.00 o -5 1 1 7.88 29.98 7.37 o -4 1 1 176.21 190.82 8.93 o -3 1 1 67.94 85.14 6.45 o -2 1 1 852.10 845.04 30.52 o -1 1 1 9426.50 8666.92 320.24 o 0 1 1 80.25 88.21 5.22 o 1 1 1 7130.50 7077.96 147.03 o 2 1 1 531.68 570.63 16.27 o 3 1 1 1045.65 1037.18 25.61 o 4 1 1 29.28 32.33 7.53 o 5 1 1 59.31 41.94 8.94 o 6 1 1 343.89 296.82 16.46 o 7 1 1 3755.97 3782.22 140.51 o 8 1 1 542.69 562.88 24.48 o 9 1 1 808.73 841.93 32.58 o 10 1 1 370.57 408.11 23.76 o 11 1 1 424.49 480.64 27.57 o 12 1 1 464.84 513.91 36.73 o 13 1 1 7.43 38.30 38.69 o 14 1 1 49.17 59.67 38.74 o -14 2 1 1659.89 1650.68 75.51 o -13 2 1 1871.36 2172.04 82.02 o -12 2 1 133.78 128.25 23.55 o -11 2 1 893.57 897.02 44.26 o -10 2 1 2229.50 2190.05 115.13 o -9 2 1 5685.29 5209.40 238.01 o -8 2 1 10.03 14.61 11.28 o -7 2 1 1295.81 1260.03 33.54 o -6 2 1 1119.54 1024.67 27.97 o -5 2 1 13410.59 13112.63 353.07 o -4 2 1 266.88 223.36 9.18 o -3 2 1 1630.02 1538.30 35.33 o -2 2 1 70.10 75.05 5.92 o -1 2 1 21941.81 21141.54 435.21 o 0 2 1 676.12 684.93 19.88 o 1 2 1 627.72 672.71 17.62 o 2 2 1 207.62 253.98 9.78 o 3 2 1 12979.24 12667.21 262.99 o 4 2 1 1839.34 1955.79 44.87 o 5 2 1 6.11 13.67 8.07 o 6 2 1 45.84 50.84 9.13 o 7 2 1 4057.02 4150.86 100.28 o 8 2 1 1384.88 1270.26 48.22 o 9 2 1 67.11 62.32 15.15 o 10 2 1 130.86 138.41 20.00 o 11 2 1 883.60 1018.69 45.44 o 12 2 1 806.80 909.50 53.20 o 13 2 1 174.33 169.33 29.15 o -14 3 1 639.28 658.16 64.89 o -13 3 1 11.17 18.76 27.73 o -12 3 1 681.42 783.08 60.29 o -11 3 1 1610.51 1605.72 68.50 o -10 3 1 1353.85 1233.65 64.95 o -9 3 1 14.18 11.89 12.37 o -8 3 1 436.79 440.20 19.93 o -7 3 1 1692.28 1697.44 42.95 o -6 3 1 3047.32 2895.48 64.52 o -5 3 1 3220.06 3177.06 75.36 o -4 3 1 361.29 363.33 12.77 o -3 3 1 6305.52 6432.30 144.16 o -2 3 1 3693.05 3442.78 94.35 o -1 3 1 4462.59 4070.83 159.36 o 0 3 1 27.34 41.43 6.63 o 1 3 1 1691.69 1561.27 44.78 o 2 3 1 4363.67 4185.82 89.93 o 3 3 1 11392.96 11097.31 250.10 o 4 3 1 302.29 281.16 12.66 o 5 3 1 2125.97 2097.14 91.26 o 6 3 1 4181.32 3865.92 109.74 o 7 3 1 4244.67 4226.37 101.61 o 8 3 1 1326.77 1270.58 45.14 o 9 3 1 61.01 57.48 16.66 o 10 3 1 2120.12 1935.70 76.13 o 11 3 1 4119.22 4078.77 125.70 o 12 3 1 2284.86 2293.97 199.78 o 13 3 1 172.82 149.57 33.93 o -13 4 1 1284.71 1314.84 112.01 o -12 4 1 0.93 27.13 24.53 o -11 4 1 1154.85 1160.78 47.69 o -10 4 1 4521.37 4468.17 203.99 o -9 4 1 2227.91 2251.80 66.16 o -8 4 1 480.06 430.49 21.39 o -7 4 1 842.04 844.18 28.92 o -6 4 1 6145.93 5786.51 151.58 o -5 4 1 4257.56 3951.03 98.65 o -4 4 1 1294.61 1290.95 44.51 o -3 4 1 618.42 621.34 19.37 o -2 4 1 4667.76 4465.51 97.45 o -1 4 1 4552.85 4541.88 133.09 o 0 4 1 2533.53 2289.57 107.80 o 1 4 1 2.53 7.95 7.89 o 2 4 1 3409.76 3228.93 101.59 o 3 4 1 4047.79 3781.29 89.06 o 4 4 1 2157.84 2163.74 54.40 o 5 4 1 42.13 50.05 12.19 o 6 4 1 1115.61 1085.03 35.63 o 7 4 1 1597.48 1655.44 57.40 o 8 4 1 1904.89 1819.87 59.77 o 9 4 1 240.40 230.17 21.97 o 10 4 1 308.20 299.53 27.14 o 11 4 1 733.68 714.70 44.53 o 12 4 1 817.58 829.24 80.24 o -11 5 1 490.35 480.19 33.97 o -10 5 1 951.78 994.92 40.08 o -9 5 1 591.83 593.17 29.68 o -8 5 1 2.74 8.13 13.71 o -7 5 1 1896.36 1884.80 55.62 o -6 5 1 1368.02 1352.43 52.65 o -5 5 1 739.87 697.36 26.79 o -4 5 1 135.79 120.90 13.16 o -3 5 1 926.62 931.47 29.38 o -2 5 1 2491.09 2384.49 90.01 o -1 5 1 3278.90 3023.34 76.17 o 0 5 1 121.83 135.91 12.71 o 1 5 1 918.16 858.62 37.09 o 2 5 1 3361.28 3173.65 108.88 o 3 5 1 2166.50 2038.82 57.54 o 4 5 1 269.77 290.56 17.77 o 5 5 1 7.69 15.88 12.32 o 6 5 1 3526.13 3344.60 86.14 o 7 5 1 2872.92 2884.65 76.56 o 8 5 1 595.10 639.57 28.46 o 9 5 1 16.82 37.31 17.37 o 10 5 1 2392.29 2514.24 153.85 o -9 6 1 282.74 305.05 27.56 o -8 6 1 300.31 251.19 24.65 o -7 6 1 595.26 576.83 27.73 o -6 6 1 1820.87 1875.88 76.60 o -5 6 1 239.65 252.01 19.88 o -4 6 1 552.50 529.33 24.54 o -3 6 1 194.55 209.78 17.22 o -2 6 1 2487.28 2681.38 120.26 o -1 6 1 569.36 543.26 19.73 o 0 6 1 268.55 278.95 17.55 o 1 6 1 111.08 126.35 15.22 o 2 6 1 1850.86 1819.32 61.94 o 3 6 1 379.67 383.28 21.23 o 4 6 1 261.34 284.69 19.99 o 5 6 1 5.57 -1.72 13.55 o 6 6 1 1424.62 1325.13 43.97 o 7 6 1 539.31 494.53 29.09 o 8 6 1 90.13 102.80 22.72 o -6 7 1 344.03 356.44 25.67 o -5 7 1 412.23 447.36 26.46 o -4 7 1 413.67 452.25 26.70 o -3 7 1 143.80 141.11 18.55 o -2 7 1 237.21 229.83 18.88 o -1 7 1 338.14 357.55 24.16 o 0 7 1 278.05 292.58 20.36 o 1 7 1 16.94 37.89 16.38 o 2 7 1 425.90 420.35 24.81 o 3 7 1 728.56 740.71 31.35 o 4 7 1 86.96 86.68 18.57 o 5 7 1 6.54 19.03 17.26 o -15 0 2 724.91 808.85 80.75 o -14 0 2 1365.33 1791.10 98.31 o -13 0 2 595.56 637.74 53.16 o -12 0 2 3634.04 3939.45 152.75 o -11 0 2 257.66 251.62 25.67 o -10 0 2 1976.34 2035.07 199.73 o -9 0 2 813.24 680.17 57.47 o -8 0 2 944.80 796.94 51.31 o -7 0 2 111.86 93.21 14.41 o -6 0 2 4968.79 4633.79 227.59 o -5 0 2 1105.52 1097.91 73.76 o -4 0 2 1138.84 1047.44 51.78 o -3 0 2 12.83 75.99 10.03 o -2 0 2 15.78 31.02 6.11 o -1 0 2 0.04 86.91 14.25 o 0 0 2 532.11 620.53 24.30 o 1 0 2 914.39 877.32 50.65 o 2 0 2 65.49 108.16 8.97 o 3 0 2 666.42 773.54 37.37 o 4 0 2 484.42 569.20 27.53 o 5 0 2 4003.67 4206.30 136.17 o 6 0 2 2209.12 2745.98 146.94 o 7 0 2 83.71 94.02 17.15 o 8 0 2 95.73 128.20 20.17 o 9 0 2 6141.97 7092.71 241.32 o 10 0 2 392.27 484.34 40.94 o 11 0 2 145.07 182.64 37.99 o 12 0 2 23.97 24.15 40.29 o 13 0 2 3969.08 4310.94 321.99 o -15 1 2 6612.96 7412.07 336.73 o -14 1 2 759.47 958.90 45.69 o -13 1 2 1585.55 1761.71 63.85 o -12 1 2 7034.12 8816.99 261.62 o -11 1 2 14552.79 15933.63 579.15 o -10 1 2 2984.01 3035.85 168.16 o -9 1 2 1087.46 931.23 43.96 o -8 1 2 18588.16 15852.71 411.48 o -7 1 2 22909.69 22134.90 457.57 o -6 1 2 11285.31 11518.38 240.01 o -5 1 2 547.16 559.70 15.85 o -4 1 2 37941.97 37986.93 863.27 o -3 1 2 28889.99 29714.71 639.31 o -2 1 2 32139.22 34155.04 735.89 o 0 1 2 39762.12 45243.60 899.16 o 1 1 2 27988.07 31642.44 678.89 o 2 1 2 32760.36 35165.72 722.95 o 3 1 2 10.09 52.66 6.77 o 4 1 2 17562.56 18472.28 382.11 o 5 1 2 21885.12 21660.91 448.26 o 6 1 2 16468.58 16500.84 343.69 o 7 1 2 432.73 417.34 18.23 o 8 1 2 6795.64 7251.09 172.63 o 9 1 2 11885.67 12578.37 307.96 o 10 1 2 7291.02 8235.15 221.19 o 11 1 2 923.22 1087.50 46.96 o 12 1 2 2272.80 2566.72 114.02 o 13 1 2 5081.30 6413.17 401.37 o -14 2 2 29.15 12.93 26.19 o -13 2 2 386.01 370.68 28.30 o -12 2 2 722.75 745.84 60.85 o -11 2 2 532.82 559.36 34.26 o -10 2 2 414.29 407.66 21.46 o -9 2 2 1352.22 1255.66 61.50 o -8 2 2 497.12 494.51 19.84 o -7 2 2 706.74 705.48 19.67 o -6 2 2 82.84 79.63 8.25 o -5 2 2 1736.94 1832.04 49.68 o -4 2 2 793.96 1012.99 31.94 o -3 2 2 1879.61 1984.46 65.28 o -2 2 2 625.55 632.03 23.16 o -1 2 2 543.63 559.70 19.72 o 0 2 2 7.44 14.06 5.34 o 1 2 2 608.50 694.58 18.13 o 2 2 2 6864.89 7498.58 164.28 o 3 2 2 17.80 38.31 7.48 o 4 2 2 123.49 159.91 10.85 o 5 2 2 422.92 432.29 17.40 o 6 2 2 1970.10 1915.07 50.64 o 7 2 2 8.76 9.32 11.89 o 8 2 2 159.33 139.83 17.73 o 9 2 2 1639.19 1613.18 59.12 o 10 2 2 1745.71 1748.85 65.55 o 11 2 2 230.59 247.27 25.02 o 12 2 2 111.91 108.25 23.84 o 13 2 2 1682.41 1826.85 86.79 o -14 3 2 963.34 1045.92 80.39 o -13 3 2 0.88 5.45 26.14 o -12 3 2 2773.07 2761.06 198.15 o -11 3 2 4693.64 4676.31 223.15 o -10 3 2 1026.17 1079.24 38.42 o -9 3 2 131.59 123.07 16.05 o -8 3 2 4831.69 4674.55 105.65 o -7 3 2 7756.47 7424.66 167.12 o -6 3 2 2627.90 2617.66 61.41 o -5 3 2 69.24 95.20 8.82 o -4 3 2 7848.26 7581.98 170.81 o -3 3 2 9490.64 9294.94 185.63 o -2 3 2 4160.25 3905.14 106.25 o -1 3 2 43.37 50.88 6.49 o 0 3 2 4585.62 4233.42 145.59 o 1 3 2 11997.57 11850.26 246.02 o 2 3 2 5189.35 5064.99 107.99 o 3 3 2 507.92 546.33 16.82 o 4 3 2 2714.30 2621.45 64.82 o 5 3 2 9322.80 9353.98 215.33 o 6 3 2 2477.52 2504.11 63.51 o 7 3 2 199.63 177.87 17.20 o 8 3 2 1223.89 1250.83 40.99 o 9 3 2 5808.73 5541.61 213.63 o 10 3 2 1658.55 1494.73 51.70 o 11 3 2 92.13 77.04 29.03 o 12 3 2 1039.19 950.30 49.66 o -13 4 2 401.40 460.41 45.66 o -12 4 2 223.10 250.44 26.03 o -11 4 2 0.87 -3.41 19.68 o -10 4 2 779.69 789.20 33.18 o -9 4 2 1239.36 1281.99 43.14 o -8 4 2 6.28 3.69 12.44 o -7 4 2 142.02 157.06 14.22 o -6 4 2 1082.92 1063.76 31.33 o -5 4 2 3020.93 3016.27 72.88 o -4 4 2 12.01 18.02 8.72 o -3 4 2 587.94 636.10 28.61 o -2 4 2 4700.77 4409.56 165.03 o -1 4 2 2063.07 1976.11 97.37 o 0 4 2 28.72 46.57 8.91 o 1 4 2 713.64 689.91 30.33 o 2 4 2 3606.05 3583.31 89.04 o 3 4 2 808.51 777.25 25.94 o 4 4 2 758.90 758.71 26.27 o 5 4 2 35.83 34.15 11.61 o 6 4 2 2964.08 2905.01 77.94 o 7 4 2 375.50 379.43 24.71 o 8 4 2 287.30 241.12 21.92 o 9 4 2 59.40 60.83 18.83 o 10 4 2 454.79 438.58 39.26 o 11 4 2 256.98 252.41 33.46 o -11 5 2 720.00 764.52 77.75 o -10 5 2 211.13 216.39 22.67 o -9 5 2 824.39 826.30 34.39 o -8 5 2 173.71 170.54 22.29 o -7 5 2 462.88 483.13 23.79 o -6 5 2 13.72 20.31 12.93 o -5 5 2 577.29 574.52 22.82 o -4 5 2 56.22 58.02 12.26 o -3 5 2 464.72 471.42 19.60 o -2 5 2 143.98 142.87 11.27 o -1 5 2 3.00 5.40 9.85 o 0 5 2 262.02 243.40 15.28 o 1 5 2 373.19 352.39 18.84 o 2 5 2 5.78 2.19 10.91 o 3 5 2 332.98 318.98 18.33 o 4 5 2 45.69 45.03 13.31 o 5 5 2 564.96 553.27 22.56 o 6 5 2 8.40 12.12 14.73 o 7 5 2 810.17 785.55 33.28 o 8 5 2 411.03 359.66 25.57 o 9 5 2 357.11 354.74 27.19 o 10 5 2 31.31 48.46 21.79 o -9 6 2 1064.05 1134.45 54.85 o -8 6 2 258.15 261.32 25.31 o -7 6 2 429.22 452.02 25.56 o -6 6 2 768.68 856.32 33.02 o -5 6 2 1550.48 1521.54 50.52 o -4 6 2 206.70 218.97 18.20 o -3 6 2 66.26 77.61 14.08 o -2 6 2 821.65 865.97 28.05 o -1 6 2 1796.97 1834.96 55.78 o 0 6 2 854.08 829.33 36.24 o 1 6 2 29.91 26.28 13.14 o 2 6 2 1310.26 1259.72 55.95 o 3 6 2 868.80 852.84 31.58 o 4 6 2 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