#------------------------------------------------------------------------------ #$Date: 2013-03-10 17:00:37 +0200 (Sun, 10 Mar 2013) $ #$Revision: 75609 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/72/2237266.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_2237266_Fobs loop_ _publ_author_name 'K\"oppen, Robert' 'Emmerling, Franziska' 'Koch, Matthias' _publ_section_title ; rac-2,3-Dibromopropionamide ; _journal_coeditor_code BG2488 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o151 _journal_volume 69 _journal_year 2013 _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 103.574 _cell_angle_gamma 90.000 _cell_length_a 11.9260 _cell_length_b 6.5911 _cell_length_c 8.9910 _exptl_crystal_F_000 431.91 _reflns_d_resolution_high 0.7693 _[local]_cod_data_source_file bg2488Isup3.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' fe299 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 182.65 _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 0 490.22 405.25 54.31 o 2 0 0 4472.87 3800.03 264.47 o 3 0 0 6872.90 5332.48 283.12 o 4 0 0 4559.85 4311.50 215.38 o 5 0 0 15696.23 14544.76 572.66 o 6 0 0 1435.15 1508.01 72.91 o 7 0 0 0.46 3.77 26.95 o 8 0 0 459.34 671.96 57.17 o 9 0 0 30.14 72.22 37.64 o 10 0 0 389.83 394.50 71.71 o 11 0 0 152.70 205.66 79.78 o 12 0 0 22.22 37.36 81.38 o 13 0 0 14.35 107.59 90.89 o 14 0 0 2.36 81.94 99.11 o 15 0 0 17.59 -17.89 196.50 o 1 1 0 20.92 21.34 5.02 o 2 1 0 11882.58 13046.97 340.85 o 3 1 0 28190.63 29438.16 1248.34 o 4 1 0 532.89 483.64 19.84 o 5 1 0 530.65 442.42 30.22 o 6 1 0 1686.80 1670.24 67.71 o 7 1 0 3262.12 3593.65 214.89 o 8 1 0 2238.91 2746.88 175.46 o 9 1 0 11.85 -6.34 25.37 o 10 1 0 109.04 229.77 51.41 o 11 1 0 224.84 319.49 56.65 o 12 1 0 111.94 152.56 58.14 o 13 1 0 25.53 12.58 60.30 o 14 1 0 1.18 -26.52 69.46 o 0 2 0 20181.74 22847.05 1510.52 o 1 2 0 70.38 54.00 10.51 o 2 2 0 56.83 82.39 12.75 o 3 2 0 3139.53 3110.23 95.63 o 4 2 0 0.08 6.05 16.66 o 5 2 0 5468.96 5140.66 171.91 o 6 2 0 1157.60 1224.16 69.99 o 7 2 0 0.59 23.68 23.76 o 8 2 0 1135.36 1475.45 99.01 o 9 2 0 1.18 -6.22 35.28 o 10 2 0 311.74 379.29 55.57 o 11 2 0 38.10 36.75 53.42 o 12 2 0 8.91 48.70 58.76 o 13 2 0 21.97 84.19 63.86 o 14 2 0 12.24 -27.59 70.32 o 1 3 0 1798.55 2131.56 82.58 o 2 3 0 1339.39 1337.96 60.61 o 3 3 0 2457.34 2324.60 98.64 o 4 3 0 95.40 101.26 22.74 o 5 3 0 551.42 624.48 35.51 o 6 3 0 594.19 624.53 39.28 o 7 3 0 20.14 -15.71 27.66 o 8 3 0 267.02 332.00 41.05 o 9 3 0 182.99 289.99 43.20 o 10 3 0 15.03 66.13 49.36 o 11 3 0 143.94 164.06 62.35 o 12 3 0 8.04 8.75 63.87 o 13 3 0 3.82 22.39 70.22 o 14 3 0 1.37 -7.02 133.20 o 0 4 0 7.11 -8.70 34.61 o 1 4 0 36.91 29.66 25.60 o 2 4 0 17.25 9.84 28.84 o 3 4 0 4.71 5.53 27.55 o 4 4 0 551.99 509.52 42.30 o 5 4 0 6.60 14.01 31.94 o 6 4 0 149.16 156.34 39.63 o 7 4 0 25.92 6.73 36.76 o 8 4 0 341.61 327.87 47.14 o 9 4 0 239.24 187.13 48.91 o 10 4 0 1.70 -26.78 55.33 o 11 4 0 1.76 34.75 62.41 o 12 4 0 2.89 22.18 68.72 o 13 4 0 16.49 3.55 80.07 o 1 5 0 11.33 -10.94 32.20 o 2 5 0 103.69 114.90 39.17 o 3 5 0 3.67 -21.85 30.00 o 4 5 0 5.14 -2.30 36.77 o 5 5 0 17.65 -7.98 40.53 o 6 5 0 40.91 33.91 53.14 o 7 5 0 218.42 209.41 51.58 o 8 5 0 14.54 17.01 49.74 o 9 5 0 9.16 8.28 52.93 o 10 5 0 0.01 -21.71 66.26 o 11 5 0 39.49 -1.92 72.11 o 12 5 0 41.04 36.76 84.38 o 0 6 0 125.76 154.65 59.71 o 1 6 0 0.66 -7.24 44.40 o 2 6 0 16.30 7.70 44.64 o 3 6 0 20.17 37.82 43.15 o 4 6 0 82.39 69.99 54.63 o 5 6 0 111.24 121.90 59.12 o 6 6 0 16.76 -6.90 60.55 o 7 6 0 0.79 -0.60 64.45 o 8 6 0 1.44 -36.09 59.55 o 9 6 0 47.27 80.76 63.02 o 10 6 0 37.02 47.56 95.92 o 1 7 0 15.39 25.11 62.45 o 2 7 0 47.54 62.85 64.65 o 3 7 0 17.95 -8.13 59.41 o 4 7 0 9.30 -0.45 62.47 o 5 7 0 0.92 -10.18 66.43 o 6 7 0 1.03 -42.85 69.42 o 7 7 0 33.91 37.89 73.98 o 8 7 0 5.95 33.19 75.39 o 0 8 0 19.41 63.81 147.91 o 1 8 0 0.26 -62.78 83.57 o 2 8 0 4.41 6.71 76.63 o 3 8 0 8.33 -24.23 71.71 o 4 8 0 0.55 -6.27 73.83 o 5 8 0 12.26 81.45 137.58 o -15 1 1 0.14 -42.41 72.27 o -14 1 1 10.26 4.32 63.71 o -13 1 1 4.98 4.12 58.38 o -12 1 1 20.35 13.82 42.44 o -11 1 1 28.33 30.36 40.52 o -10 1 1 283.23 318.39 46.61 o -9 1 1 1.89 -13.40 35.17 o -8 1 1 333.48 296.89 38.62 o -7 1 1 67.69 39.70 30.93 o -6 1 1 358.22 382.17 33.86 o -5 1 1 1055.76 967.80 52.69 o -4 1 1 28.63 17.88 16.16 o -3 1 1 1935.34 1920.91 127.22 o -2 1 1 713.59 701.17 36.50 o -1 1 1 782.91 708.41 47.46 o 0 1 1 1650.14 1858.54 55.85 o 1 1 1 5370.03 6477.57 403.74 o 2 1 1 2907.61 3222.75 197.08 o 3 1 1 592.81 646.46 42.55 o 4 1 1 58.02 92.29 17.40 o 5 1 1 2919.15 2383.96 150.38 o 6 1 1 16.35 0.73 24.99 o 7 1 1 357.67 337.11 37.45 o 8 1 1 7.20 -4.47 35.17 o 9 1 1 256.78 189.39 44.33 o 10 1 1 50.36 35.27 45.30 o 11 1 1 15.05 -5.75 49.73 o 12 1 1 1.05 28.43 57.18 o 13 1 1 1.05 29.17 65.24 o 14 1 1 3.69 -11.61 78.10 o -14 2 1 6.92 46.57 68.36 o -13 2 1 22.16 -0.99 61.37 o -12 2 1 52.42 77.72 43.48 o -11 2 1 1.66 -26.95 44.79 o -10 2 1 610.86 743.61 88.17 o -9 2 1 138.61 101.62 39.07 o -8 2 1 11.69 -0.86 32.40 o -7 2 1 2330.16 2316.28 135.70 o -6 2 1 97.55 120.14 27.89 o -5 2 1 4563.89 4210.49 203.49 o -4 2 1 6.44 -11.56 17.42 o -3 2 1 2213.87 2216.89 98.84 o -2 2 1 7054.60 6936.71 272.39 o -1 2 1 3360.56 3217.96 220.45 o 0 2 1 1977.99 2120.70 167.79 o 1 2 1 11.38 -0.49 9.54 o 2 2 1 8844.05 9114.79 650.80 o 3 2 1 1363.42 1239.72 80.23 o 4 2 1 793.24 688.06 50.68 o 5 2 1 725.54 670.72 32.82 o 6 2 1 172.71 126.40 30.85 o 7 2 1 448.43 405.36 41.24 o 8 2 1 889.10 837.93 94.26 o 9 2 1 60.94 34.23 43.19 o 10 2 1 220.56 194.44 52.20 o 11 2 1 0.24 -1.26 54.21 o 12 2 1 41.09 112.51 65.05 o 13 2 1 28.10 20.44 66.27 o 14 2 1 1.34 29.25 79.07 o -14 3 1 2.15 -3.57 73.70 o -13 3 1 77.02 107.42 70.80 o -12 3 1 56.43 98.60 52.67 o -11 3 1 9.54 -1.51 46.53 o -10 3 1 246.10 268.17 48.47 o -9 3 1 17.60 19.44 39.15 o -8 3 1 534.62 628.01 46.84 o -7 3 1 482.38 532.70 40.79 o -6 3 1 94.43 72.38 29.31 o -5 3 1 2391.55 2249.82 56.75 o -4 3 1 1264.67 1060.55 41.71 o -3 3 1 4632.37 4211.22 200.22 o -2 3 1 1411.69 1469.66 77.91 o -1 3 1 53.76 250.94 76.91 o 0 3 1 6749.56 6760.07 502.66 o 1 3 1 1532.36 1498.10 135.61 o 2 3 1 6384.44 5395.60 548.28 o 3 3 1 646.32 603.78 67.00 o 4 3 1 6.81 13.55 21.10 o 5 3 1 4207.31 4064.18 124.16 o 6 3 1 51.71 24.57 27.18 o 7 3 1 640.35 711.94 48.52 o 8 3 1 3.13 -8.36 39.37 o 9 3 1 144.24 69.01 46.28 o 10 3 1 310.91 325.57 63.55 o 11 3 1 17.11 3.13 60.58 o 12 3 1 5.19 13.29 68.26 o 13 3 1 0.73 4.29 75.41 o -13 4 1 1.59 -37.25 72.70 o -12 4 1 5.57 -17.61 55.18 o -11 4 1 29.80 77.09 55.13 o -10 4 1 324.74 426.42 62.75 o -9 4 1 0.55 1.84 44.43 o -8 4 1 107.27 51.68 42.75 o -7 4 1 866.73 859.79 57.76 o -6 4 1 640.62 709.69 48.11 o -5 4 1 1213.14 1341.67 65.47 o -4 4 1 8.06 -3.11 31.90 o -3 4 1 645.50 632.37 40.71 o -2 4 1 2868.40 2878.25 162.52 o -1 4 1 437.43 579.54 79.22 o 0 4 1 2897.92 2820.60 269.27 o 1 4 1 180.52 184.55 39.86 o 2 4 1 916.48 763.41 130.62 o 3 4 1 2743.23 2389.39 219.95 o 4 4 1 158.38 147.66 28.90 o 5 4 1 585.03 603.65 42.68 o 6 4 1 1.47 51.38 38.92 o 7 4 1 238.04 164.60 53.03 o 8 4 1 618.21 664.58 71.19 o 9 4 1 1.08 -30.18 52.78 o 10 4 1 8.32 -49.14 58.46 o 11 4 1 0.11 -13.43 63.68 o 12 4 1 42.60 43.73 73.13 o -12 5 1 11.50 -71.58 85.78 o -11 5 1 0.00 -9.11 68.98 o -10 5 1 22.06 27.73 57.86 o -9 5 1 1.60 -20.90 54.21 o -8 5 1 259.18 305.69 62.86 o -7 5 1 195.30 214.16 52.21 o -6 5 1 31.83 9.29 47.04 o -5 5 1 254.46 222.15 47.83 o -4 5 1 137.83 93.25 41.62 o -3 5 1 1360.85 1336.11 107.91 o -2 5 1 3.91 -3.73 38.26 o -1 5 1 38.90 70.87 34.57 o 0 5 1 1200.22 1127.69 100.91 o 1 5 1 162.60 154.54 38.51 o 2 5 1 465.87 351.49 41.91 o 3 5 1 3.83 15.47 32.57 o 4 5 1 15.37 -8.54 43.85 o 5 5 1 837.26 991.89 69.02 o 6 5 1 211.28 309.49 53.30 o 7 5 1 58.14 16.10 55.19 o 8 5 1 0.02 -33.25 57.18 o 9 5 1 0.34 -49.16 62.46 o 10 5 1 90.62 119.47 73.88 o 11 5 1 64.76 136.10 78.65 o -10 6 1 34.57 34.52 81.25 o -9 6 1 1.69 -18.05 73.00 o -8 6 1 2.18 -7.35 60.18 o -7 6 1 12.86 -33.51 55.79 o -6 6 1 132.63 139.09 65.69 o -5 6 1 64.70 39.39 58.24 o -4 6 1 8.73 15.58 46.15 o -3 6 1 1.35 11.24 43.77 o -2 6 1 159.24 139.31 50.42 o -1 6 1 9.11 -24.25 39.73 o 0 6 1 232.13 205.99 44.40 o 1 6 1 91.96 118.15 46.10 o 2 6 1 5.27 -12.92 51.58 o 3 6 1 362.08 380.47 60.30 o 4 6 1 2.40 14.30 51.67 o 5 6 1 28.58 -30.77 53.00 o 6 6 1 22.86 16.88 56.54 o 7 6 1 4.46 34.16 77.40 o 8 6 1 141.93 149.63 79.17 o 9 6 1 5.89 -40.52 70.87 o 10 6 1 0.87 -75.44 75.44 o -8 7 1 22.19 -20.47 77.67 o -7 7 1 0.17 10.52 74.38 o -6 7 1 6.75 47.74 70.69 o -5 7 1 12.25 -19.25 64.98 o -4 7 1 0.01 -22.68 61.30 o -3 7 1 53.20 13.71 61.42 o -2 7 1 2.97 -29.03 62.83 o -1 7 1 5.87 -19.95 54.76 o 0 7 1 14.29 -15.84 58.21 o 1 7 1 24.28 62.78 61.39 o 2 7 1 6.29 -44.26 55.52 o 3 7 1 4.41 -38.20 58.03 o 4 7 1 30.72 13.12 63.44 o 5 7 1 13.28 47.36 66.46 o 6 7 1 42.67 25.09 82.19 o 7 7 1 0.48 58.11 90.70 o 8 7 1 0.10 68.91 89.95 o -5 8 1 0.19 -53.98 83.78 o -4 8 1 0.05 -4.48 90.58 o -3 8 1 1.21 -62.56 84.10 o -2 8 1 2.10 -41.61 84.32 o -1 8 1 0.12 -60.10 100.27 o 0 8 1 6.15 -16.45 102.10 o 1 8 1 4.51 -13.08 100.64 o 2 8 1 0.48 24.98 68.73 o 3 8 1 5.46 13.22 70.17 o 4 8 1 1.84 -8.02 72.02 o -15 0 2 10.35 32.68 99.54 o -14 0 2 6.18 35.75 74.88 o -13 0 2 124.99 170.66 74.58 o -12 0 2 104.30 216.90 73.78 o -11 0 2 45.85 42.34 62.99 o -10 0 2 21.61 59.07 63.06 o -9 0 2 90.77 32.15 54.30 o -8 0 2 5440.27 4640.64 255.80 o -7 0 2 5828.47 4985.19 121.55 o -6 0 2 1821.39 1702.27 85.38 o -5 0 2 2825.78 3310.19 116.61 o -4 0 2 204.17 272.03 28.64 o -3 0 2 33361.83 43729.50 1354.92 o -2 0 2 30347.57 38859.48 1261.22 o -1 0 2 16.95 12.93 9.86 o 0 0 2 49.67 208.43 23.18 o 1 0 2 3473.82 3689.28 405.47 o 2 0 2 16184.01 20382.26 2104.53 o 3 0 2 12680.88 12925.12 1259.19 o 4 0 2 20.50 22.99 34.45 o 5 0 2 143.13 169.43 30.89 o 6 0 2 1442.87 1262.60 95.11 o 7 0 2 1003.09 769.90 68.98 o 8 0 2 754.72 508.81 71.00 o 9 0 2 21.99 -7.21 57.28 o 10 0 2 363.95 715.68 88.53 o 11 0 2 18.04 69.64 93.24 o 12 0 2 42.13 -8.95 103.94 o 13 0 2 0.18 44.47 111.72 o 14 0 2 1.85 -88.78 148.78 o -15 1 2 17.41 2.97 66.81 o -14 1 2 0.02 9.23 49.79 o -13 1 2 46.11 92.18 55.14 o -12 1 2 0.50 25.85 49.33 o -11 1 2 115.22 135.69 48.20 o -10 1 2 1463.74 1393.22 69.69 o -9 1 2 64.99 90.21 40.34 o -8 1 2 217.04 150.26 37.71 o -7 1 2 3.99 -5.43 28.53 o -6 1 2 657.75 608.52 35.55 o -5 1 2 17567.84 17100.62 801.34 o -4 1 2 3006.32 3213.83 91.39 o -3 1 2 2578.14 2878.11 66.17 o -2 1 2 9340.86 11184.91 577.99 o -1 1 2 5431.60 6328.03 312.04 o 0 1 2 32668.81 40085.95 2189.35 o 1 1 2 921.42 1011.26 58.20 o 2 1 2 30.64 13.04 14.05 o 3 1 2 6758.73 6677.25 422.13 o 4 1 2 342.70 385.75 30.22 o 5 1 2 7073.24 6735.37 397.35 o 6 1 2 59.04 66.75 25.85 o 7 1 2 163.87 224.51 33.36 o 8 1 2 461.86 508.78 48.63 o 9 1 2 20.94 -2.97 39.52 o 10 1 2 138.36 83.80 46.94 o 11 1 2 53.49 -20.57 60.09 o 12 1 2 1.13 -70.43 70.43 o 13 1 2 21.61 110.07 91.68 o -15 2 2 7.29 30.70 167.67 o -14 2 2 0.17 5.65 52.24 o -13 2 2 107.81 137.54 56.90 o -12 2 2 37.67 80.35 51.08 o -11 2 2 84.82 99.12 48.07 o -10 2 2 85.62 152.18 43.90 o -9 2 2 54.74 59.60 38.14 o -8 2 2 1719.94 1741.33 118.61 o -7 2 2 1298.67 1179.61 57.32 o -6 2 2 726.01 658.04 54.71 o -5 2 2 0.22 0.31 19.69 o -4 2 2 3.91 1.33 20.48 o -3 2 2 3985.33 3363.67 169.95 o -2 2 2 6982.37 6283.38 365.91 o -1 2 2 220.65 263.22 17.07 o 0 2 2 497.28 413.39 26.31 o 1 2 2 6743.81 7056.32 190.35 o 2 2 2 5682.47 6015.51 291.75 o 3 2 2 3517.98 4231.68 258.58 o 4 2 2 44.68 103.42 18.33 o 5 2 2 946.11 1195.58 57.02 o 6 2 2 1169.90 1222.32 72.86 o 7 2 2 225.01 199.96 36.98 o 8 2 2 459.52 347.24 50.30 o 9 2 2 3.20 1.84 42.29 o 10 2 2 84.54 128.63 50.03 o 11 2 2 64.33 114.30 66.87 o 12 2 2 0.15 32.04 77.27 o 13 2 2 3.26 -80.75 80.75 o -14 3 2 5.19 8.63 66.70 o -13 3 2 22.91 37.76 55.78 o -12 3 2 40.64 30.57 52.18 o -11 3 2 55.63 43.60 47.50 o -10 3 2 158.21 232.59 47.95 o -9 3 2 171.29 117.27 41.07 o -8 3 2 381.24 385.00 42.77 o -7 3 2 10.36 -7.41 29.98 o -6 3 2 237.14 206.07 34.88 o -5 3 2 2022.98 1482.68 239.24 o -4 3 2 99.18 85.42 27.51 o -3 3 2 543.47 578.83 37.11 o -2 3 2 1301.89 1148.73 85.90 o -1 3 2 22.21 28.19 17.52 o 0 3 2 982.34 1048.33 66.41 o 1 3 2 1201.66 1248.70 62.53 o 2 3 2 14.88 2.20 23.78 o 3 3 2 549.85 727.37 61.55 o 4 3 2 1628.44 1721.49 77.98 o 5 3 2 544.60 716.90 50.47 o 6 3 2 194.39 276.78 43.98 o 7 3 2 13.34 44.72 33.77 o 8 3 2 303.37 368.89 55.33 o 9 3 2 146.72 79.30 53.86 o 10 3 2 2.81 -49.86 56.70 o 11 3 2 0.43 -27.12 63.17 o 12 3 2 1.43 -11.72 73.96 o 13 3 2 21.18 30.33 92.82 o -13 4 2 5.15 -10.55 75.21 o -12 4 2 41.71 5.02 71.94 o -11 4 2 75.14 74.14 57.55 o -10 4 2 42.05 37.85 50.65 o -9 4 2 36.83 72.54 46.76 o -8 4 2 0.59 -35.92 39.72 o -7 4 2 2.32 16.88 40.62 o -6 4 2 101.15 64.01 38.88 o -5 4 2 65.46 66.43 34.70 o -4 4 2 0.05 -21.05 28.77 o -3 4 2 0.76 -18.52 27.46 o -2 4 2 287.19 273.46 34.68 o -1 4 2 53.73 56.48 25.42 o 0 4 2 5.67 -9.55 21.46 o 1 4 2 876.59 855.86 51.64 o 2 4 2 2.88 -3.30 27.29 o 3 4 2 21.21 35.58 36.74 o 4 4 2 1.54 29.60 40.38 o 5 4 2 24.28 59.60 46.39 o 6 4 2 517.07 457.18 63.45 o 7 4 2 291.32 357.96 60.22 o 8 4 2 15.50 10.75 51.88 o 9 4 2 0.60 -55.41 55.41 o 10 4 2 1.15 -49.93 61.53 o 11 4 2 59.12 39.54 70.85 o 12 4 2 40.39 40.38 86.26 o -12 5 2 0.94 -4.37 76.76 o -11 5 2 0.03 15.42 81.30 o -10 5 2 14.04 -26.22 72.92 o -9 5 2 111.84 46.38 60.67 o -8 5 2 1.19 2.62 49.60 o -7 5 2 22.44 32.38 46.31 o -6 5 2 13.00 11.07 41.17 o -5 5 2 107.54 133.79 46.61 o -4 5 2 0.25 -22.89 39.31 o -3 5 2 3.82 -23.95 36.28 o -2 5 2 43.20 27.75 39.70 o -1 5 2 138.62 121.38 35.73 o 0 5 2 127.56 86.83 33.96 o 1 5 2 125.22 124.47 35.62 o 2 5 2 37.44 39.31 42.33 o 3 5 2 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