#------------------------------------------------------------------------------ #$Date: 2016-04-03 04:00:12 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181132 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/11/2221192.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_2221192_Fobs loop_ _publ_author_name 'Knight, James C.' 'Saad, Fawaz A.' 'Amoroso, Angelo J.' 'Kariuki, Benson M.' 'Coles, Simon J.' _publ_section_title ; rac-N-{6-[Bromo(hydroxy)methyl]-2-pyridyl}pivalamide ; _journal_coeditor_code SJ2584 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o647 _journal_volume 65 _journal_year 2009 _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 106.858 _cell_angle_gamma 90.000 _cell_length_a 13.2980 _cell_length_b 10.0848 _cell_length_c 9.4890 _exptl_crystal_F_000 584.00 _reflns_d_resolution_high 0.7698 _cod_data_source_file sj2584Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' new in P 21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 184.17 _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 2 0 0 1494.81 798.32 51.56 o 3 0 0 33917.02 27618.18 1314.39 o 4 0 0 15078.01 15101.94 449.82 o 5 0 0 15520.92 16601.28 543.74 o 6 0 0 7415.19 7868.70 205.64 o 7 0 0 7135.26 7745.88 210.33 o 8 0 0 2411.43 2628.92 81.67 o 9 0 0 3520.48 3751.94 175.19 o 10 0 0 92.88 91.48 10.77 o 11 0 0 859.82 790.99 30.64 o 12 0 0 2618.37 2325.82 316.25 o 13 0 0 169.25 162.48 23.30 o 14 0 0 392.80 389.57 82.54 o 15 0 0 256.16 266.79 38.41 o 16 0 0 103.44 36.10 31.45 o 2 1 0 2246.56 2526.15 60.35 o 3 1 0 4.95 18.27 2.65 o 4 1 0 572.93 742.36 49.78 o 5 1 0 72.45 28.00 5.36 o 6 1 0 181.16 263.43 10.45 o 7 1 0 294.44 358.39 20.62 o 8 1 0 328.46 361.52 13.88 o 9 1 0 1204.37 1166.24 41.62 o 10 1 0 2.44 -0.67 7.57 o 11 1 0 2.28 -0.76 9.76 o 12 1 0 201.09 242.70 22.43 o 13 1 0 135.15 125.07 16.06 o 14 1 0 115.00 129.74 17.40 o 15 1 0 63.67 39.59 33.70 o 16 1 0 26.83 6.30 18.11 o 0 2 0 774.03 394.72 13.20 o 1 2 0 2741.24 3621.03 72.79 o 2 2 0 1792.16 2249.73 45.68 o 3 2 0 293.23 156.60 8.65 o 4 2 0 157.57 230.30 6.04 o 5 2 0 2047.37 2251.86 66.23 o 6 2 0 127.79 136.66 5.80 o 7 2 0 79.37 91.49 5.56 o 8 2 0 216.57 236.29 9.62 o 9 2 0 136.48 143.69 9.54 o 10 2 0 808.73 846.50 27.50 o 11 2 0 99.28 103.83 15.79 o 12 2 0 1.10 8.41 10.05 o 13 2 0 357.01 418.74 24.11 o 14 2 0 20.37 48.54 13.98 o 15 2 0 12.86 28.24 21.78 o 16 2 0 1.28 2.96 20.78 o 1 3 0 866.00 1049.61 22.18 o 2 3 0 111.64 249.92 6.66 o 3 3 0 30.95 21.78 2.94 o 4 3 0 1419.22 1069.22 21.60 o 5 3 0 193.32 118.61 8.59 o 6 3 0 188.55 278.60 8.76 o 7 3 0 51.15 31.15 4.50 o 8 3 0 284.41 322.76 13.40 o 9 3 0 287.65 281.88 12.77 o 10 3 0 7.59 21.41 13.01 o 11 3 0 63.96 80.41 11.53 o 12 3 0 135.87 162.26 15.01 o 13 3 0 209.65 245.30 30.19 o 14 3 0 92.46 90.72 22.78 o 15 3 0 224.31 256.53 68.98 o 16 3 0 45.80 44.10 24.52 o 0 4 0 6682.31 6634.29 206.19 o 1 4 0 13734.35 13882.30 234.01 o 2 4 0 7981.60 7641.08 190.24 o 3 4 0 7235.99 7416.62 123.75 o 4 4 0 2024.29 1928.80 45.12 o 5 4 0 3212.90 3082.49 67.87 o 6 4 0 11486.98 12358.33 299.57 o 7 4 0 1837.79 1798.99 43.36 o 8 4 0 1676.65 1655.16 70.17 o 9 4 0 1395.34 1301.88 41.59 o 10 4 0 855.08 707.63 53.03 o 11 4 0 540.10 472.69 24.65 o 12 4 0 592.44 627.91 44.67 o 13 4 0 664.84 730.13 91.39 o 14 4 0 156.31 179.01 25.61 o 15 4 0 103.57 111.66 49.50 o 1 5 0 983.18 926.12 32.27 o 2 5 0 51.91 68.18 6.53 o 3 5 0 524.45 473.52 14.03 o 4 5 0 8.52 9.52 6.16 o 5 5 0 87.43 89.93 5.83 o 6 5 0 309.87 311.26 13.00 o 7 5 0 346.89 353.43 19.41 o 8 5 0 91.41 99.85 8.42 o 9 5 0 150.21 162.11 14.31 o 10 5 0 440.24 514.25 36.27 o 11 5 0 14.64 17.51 12.42 o 12 5 0 106.19 107.59 15.75 o 13 5 0 37.02 57.23 16.11 o 14 5 0 52.15 79.38 18.42 o 15 5 0 134.86 83.60 24.40 o 0 6 0 1354.33 1458.63 55.96 o 1 6 0 706.86 747.26 19.16 o 2 6 0 456.26 532.38 19.31 o 3 6 0 694.52 660.89 24.79 o 4 6 0 1798.20 1732.68 63.73 o 5 6 0 473.78 497.12 29.93 o 6 6 0 293.75 267.11 17.54 o 7 6 0 1033.95 1032.48 30.62 o 8 6 0 522.41 507.69 25.81 o 9 6 0 650.91 580.36 39.29 o 10 6 0 356.42 390.01 46.80 o 11 6 0 185.12 203.71 17.83 o 12 6 0 221.95 248.28 22.72 o 13 6 0 220.07 284.57 24.76 o 14 6 0 89.71 99.89 44.30 o 1 7 0 18.34 34.75 9.59 o 2 7 0 46.78 46.32 10.81 o 3 7 0 87.81 104.04 10.22 o 4 7 0 1.66 15.00 8.71 o 5 7 0 45.52 49.13 9.78 o 6 7 0 2.12 3.16 8.04 o 7 7 0 197.13 206.84 20.80 o 8 7 0 21.62 8.74 10.85 o 9 7 0 40.47 51.95 10.17 o 10 7 0 43.95 22.91 17.56 o 11 7 0 24.16 44.40 26.30 o 12 7 0 264.37 240.43 28.14 o 13 7 0 14.97 53.88 30.34 o 0 8 0 434.35 403.37 38.70 o 1 8 0 639.70 618.05 44.73 o 2 8 0 922.23 938.99 44.72 o 3 8 0 742.80 661.71 26.83 o 4 8 0 497.25 465.68 29.97 o 5 8 0 332.48 298.86 26.53 o 6 8 0 653.85 623.51 29.53 o 7 8 0 821.86 757.91 55.65 o 8 8 0 175.29 168.19 15.24 o 9 8 0 256.92 281.08 65.40 o 10 8 0 422.66 447.37 42.05 o 11 8 0 85.25 126.56 25.07 o 12 8 0 81.99 106.64 18.44 o 13 8 0 128.03 205.16 42.68 o 1 9 0 147.79 142.30 14.92 o 2 9 0 127.35 153.11 15.24 o 3 9 0 52.15 122.24 36.71 o 4 9 0 3.89 33.66 11.01 o 5 9 0 30.77 66.98 22.71 o 6 9 0 95.65 126.98 15.12 o 7 9 0 28.12 40.43 17.41 o 8 9 0 44.40 99.92 21.14 o 9 9 0 45.63 55.92 19.66 o 10 9 0 77.04 70.28 21.21 o 11 9 0 151.67 201.43 29.46 o 12 9 0 13.83 -10.92 31.37 o 0 10 0 371.98 467.75 37.07 o 1 10 0 162.84 180.42 16.45 o 2 10 0 218.38 253.57 18.61 o 3 10 0 474.51 491.53 31.00 o 4 10 0 129.40 115.96 15.86 o 5 10 0 145.57 149.50 14.04 o 6 10 0 478.68 445.33 34.45 o 7 10 0 260.69 338.32 30.87 o 8 10 0 244.07 266.11 26.16 o 9 10 0 291.60 264.23 41.40 o 10 10 0 106.41 92.59 31.60 o 1 11 0 143.20 111.64 15.57 o 2 11 0 20.62 37.78 29.82 o 3 11 0 54.66 50.03 23.69 o 4 11 0 16.89 28.64 20.16 o 5 11 0 13.29 29.02 24.44 o 6 11 0 57.73 53.29 78.18 o 7 11 0 16.62 0.17 27.03 o 8 11 0 8.92 34.05 23.76 o 0 12 0 19.88 -18.60 24.56 o 1 12 0 4.18 -8.71 19.87 o 2 12 0 23.44 17.11 28.67 o 3 12 0 75.01 20.90 24.73 o 4 12 0 33.33 48.35 24.24 o 5 12 0 3.84 2.24 20.02 o 6 12 0 5.35 60.59 36.37 o 1 13 0 3.36 22.86 22.31 o 2 13 0 6.06 -28.43 30.37 o -16 1 1 33.01 78.42 20.47 o -15 1 1 6.21 29.59 13.11 o -14 1 1 15.88 20.54 11.68 o -13 1 1 31.98 66.33 13.42 o -12 1 1 373.81 373.16 21.56 o -11 1 1 511.48 520.60 26.21 o -10 1 1 231.99 255.98 28.58 o -9 1 1 948.58 971.42 41.77 o -8 1 1 107.17 131.87 7.35 o -7 1 1 141.70 199.59 8.17 o -6 1 1 67.63 73.65 4.79 o -5 1 1 161.55 332.10 8.35 o -4 1 1 58.70 26.71 3.22 o -3 1 1 1302.25 2124.38 41.11 o -2 1 1 33.19 87.55 3.59 o -1 1 1 3180.10 4456.06 142.12 o 0 1 1 355.62 815.21 71.42 o 1 1 1 3553.79 2518.59 70.67 o 2 1 1 1497.55 1992.47 81.76 o 3 1 1 2695.45 2854.50 69.32 o 4 1 1 6704.46 6731.55 271.49 o 5 1 1 233.67 215.67 11.13 o 6 1 1 2408.65 2388.23 71.83 o 7 1 1 2397.49 2315.88 62.37 o 8 1 1 329.85 313.46 14.77 o 9 1 1 886.28 937.93 38.18 o 10 1 1 2081.65 2123.23 88.66 o 11 1 1 1889.01 2067.45 127.84 o 12 1 1 23.61 63.44 9.75 o 13 1 1 299.29 363.52 48.52 o 14 1 1 295.73 319.11 41.96 o 15 1 1 180.29 178.63 22.04 o 16 1 1 121.10 105.45 21.64 o -16 2 1 355.63 361.01 38.54 o -15 2 1 399.36 345.48 34.16 o -14 2 1 875.27 872.88 43.48 o -13 2 1 525.79 561.17 33.18 o -12 2 1 1564.61 1653.78 79.20 o -11 2 1 3351.38 3393.90 117.58 o -10 2 1 2049.53 2221.41 84.60 o -9 2 1 4825.57 5047.85 168.33 o -8 2 1 5344.71 5051.32 161.18 o -7 2 1 2154.85 1680.56 78.52 o -6 2 1 4478.27 4032.61 146.04 o -5 2 1 13611.31 13031.41 359.49 o -4 2 1 6933.47 6555.06 143.44 o -3 2 1 13932.74 13801.75 298.35 o -2 2 1 17121.55 18044.32 494.37 o -1 2 1 2700.67 2573.19 62.65 o 0 2 1 4745.19 5140.86 100.21 o 1 2 1 24405.86 27349.97 1328.98 o 2 2 1 3181.67 3834.70 69.06 o 3 2 1 5443.72 6616.67 222.49 o 4 2 1 4262.27 5141.15 109.56 o 5 2 1 544.59 558.04 19.17 o 6 2 1 1255.44 1338.55 36.32 o 7 2 1 2048.09 2204.67 45.76 o 8 2 1 622.16 584.61 34.50 o 9 2 1 2275.31 2406.29 88.69 o 10 2 1 1093.24 1119.00 50.66 o 11 2 1 13.68 12.46 8.93 o 12 2 1 135.70 161.19 27.54 o 13 2 1 188.57 215.59 19.93 o 14 2 1 88.45 142.25 19.84 o 15 2 1 103.05 142.66 26.54 o -16 3 1 1.10 -2.80 22.44 o -15 3 1 41.27 46.19 21.71 o -14 3 1 81.86 117.99 19.51 o -13 3 1 59.89 81.38 11.68 o -12 3 1 39.34 57.13 13.72 o -11 3 1 540.80 568.48 31.79 o -10 3 1 702.22 683.61 38.08 o -9 3 1 188.05 157.92 9.86 o -8 3 1 434.03 372.54 13.27 o -7 3 1 1498.61 1410.30 45.97 o -6 3 1 669.82 594.40 27.48 o -5 3 1 39.21 16.41 5.17 o -4 3 1 2699.57 2519.98 65.70 o -3 3 1 1390.35 1283.07 26.91 o -2 3 1 7512.20 7667.81 125.68 o -1 3 1 19.05 32.49 5.02 o 0 3 1 20.65 36.39 3.91 o 1 3 1 5845.97 5491.04 93.15 o 2 3 1 1613.64 1457.52 27.12 o 3 3 1 1053.04 1001.80 24.08 o 4 3 1 1546.40 1391.98 46.01 o 5 3 1 5486.57 5512.43 147.32 o 6 3 1 1045.44 957.99 29.08 o 7 3 1 823.60 806.38 23.00 o 8 3 1 945.25 971.73 27.99 o 9 3 1 1802.43 1756.08 51.99 o 10 3 1 2194.29 2299.37 107.09 o 11 3 1 141.41 200.08 29.40 o 12 3 1 913.88 971.68 59.59 o 13 3 1 502.52 529.38 79.29 o 14 3 1 127.58 169.94 21.95 o 15 3 1 187.86 151.90 28.39 o -16 4 1 50.27 20.08 40.82 o -15 4 1 72.17 59.87 20.65 o -14 4 1 1.54 13.55 17.42 o -13 4 1 153.68 171.97 17.42 o -12 4 1 511.83 487.34 39.78 o -11 4 1 35.20 47.89 14.56 o -10 4 1 3.44 11.67 8.30 o -9 4 1 7.68 15.49 10.84 o -8 4 1 168.51 186.36 11.24 o -7 4 1 228.19 235.90 11.40 o -6 4 1 8.28 19.93 6.35 o -5 4 1 177.48 131.83 6.90 o -4 4 1 1210.53 1403.20 33.65 o -3 4 1 297.17 281.65 8.86 o -2 4 1 473.04 532.15 11.59 o -1 4 1 889.66 842.60 22.99 o 0 4 1 1763.51 1490.10 41.42 o 1 4 1 2736.43 2238.26 51.46 o 2 4 1 1217.68 945.14 18.66 o 3 4 1 1102.90 886.29 17.53 o 4 4 1 775.82 602.50 16.45 o 5 4 1 2005.53 1866.79 68.30 o 6 4 1 1641.42 1412.42 45.92 o 7 4 1 537.04 427.40 25.06 o 8 4 1 886.09 888.19 25.43 o 9 4 1 43.28 59.20 10.43 o 10 4 1 497.50 428.63 20.36 o 11 4 1 276.15 237.17 17.75 o 12 4 1 15.46 37.98 11.54 o 13 4 1 136.35 113.03 21.47 o 14 4 1 29.33 2.18 19.27 o 15 4 1 31.64 7.08 17.95 o -15 5 1 7.80 -17.35 24.14 o -14 5 1 56.64 57.41 19.94 o -13 5 1 0.97 -2.99 14.07 o -12 5 1 175.16 188.30 17.95 o -11 5 1 77.57 62.40 28.28 o -10 5 1 72.06 60.73 9.27 o -9 5 1 42.10 54.33 8.55 o -8 5 1 83.52 74.09 11.35 o -7 5 1 3.53 14.16 6.16 o -6 5 1 1.34 22.20 6.17 o -5 5 1 1174.36 1215.19 40.11 o -4 5 1 7.95 49.51 6.50 o -3 5 1 8.71 0.45 5.25 o -2 5 1 308.58 378.69 11.04 o -1 5 1 563.54 688.79 17.17 o 0 5 1 166.10 115.79 6.39 o 1 5 1 257.85 337.33 15.86 o 2 5 1 191.62 214.60 10.55 o 3 5 1 700.13 699.77 18.01 o 4 5 1 856.22 920.89 33.29 o 5 5 1 1105.07 1073.49 27.64 o 6 5 1 280.90 228.42 15.71 o 7 5 1 187.55 163.17 17.71 o 8 5 1 399.76 393.47 14.61 o 9 5 1 311.41 317.92 15.73 o 10 5 1 350.97 440.90 25.63 o 11 5 1 70.95 92.16 19.95 o 12 5 1 225.19 237.84 29.81 o 13 5 1 139.32 151.60 49.44 o 14 5 1 1.62 9.43 31.04 o -15 6 1 300.94 359.02 62.20 o -14 6 1 80.65 58.06 17.52 o -13 6 1 376.43 359.40 25.87 o -12 6 1 505.40 606.56 39.61 o -11 6 1 516.93 466.79 26.17 o -10 6 1 1289.63 1197.01 67.22 o -9 6 1 932.16 793.84 30.59 o -8 6 1 1587.92 1545.04 98.01 o -7 6 1 825.48 799.80 30.72 o -6 6 1 2736.64 2529.88 70.03 o -5 6 1 3542.33 3558.27 110.21 o -4 6 1 2308.82 2126.37 74.72 o -3 6 1 2462.15 2459.42 65.65 o -2 6 1 1717.77 1593.60 37.18 o -1 6 1 3874.52 3684.77 76.82 o 0 6 1 1052.41 1016.47 33.93 o 1 6 1 1321.56 1326.97 35.95 o 2 6 1 1182.45 1087.64 48.40 o 3 6 1 1726.02 1791.38 44.09 o 4 6 1 1601.53 1568.96 37.02 o 5 6 1 10.82 15.99 4.67 o 6 6 1 145.54 161.48 8.91 o 7 6 1 620.78 565.80 31.60 o 8 6 1 263.77 263.41 22.21 o 9 6 1 43.24 62.85 12.52 o 10 6 1 158.11 156.09 19.83 o 11 6 1 26.55 39.04 14.91 o 12 6 1 0.58 50.72 21.82 o 13 6 1 49.60 17.93 45.18 o 14 6 1 4.42 -19.28 19.28 o -14 7 1 1.47 35.34 20.12 o -13 7 1 0.72 26.72 16.15 o -12 7 1 5.49 -6.88 12.14 o -11 7 1 137.02 108.05 17.68 o -10 7 1 32.97 47.24 12.88 o -9 7 1 11.57 17.22 7.76 o -8 7 1 166.95 156.30 12.43 o -7 7 1 122.37 143.82 10.10 o -6 7 1 196.50 175.61 11.88 o -5 7 1 571.89 617.52 23.98 o -4 7 1 715.26 693.57 30.60 o -3 7 1 1292.01 1265.32 39.38 o -2 7 1 1082.22 1018.39 44.89 o -1 7 1 725.02 764.92 32.90 o 0 7 1 1297.31 1291.47 62.07 o 1 7 1 1602.21 1592.02 70.27 o 2 7 1 764.64 745.90 41.81 o 3 7 1 1772.95 1656.49 68.87 o 4 7 1 1755.33 1729.02 63.30 o 5 7 1 90.93 95.41 15.78 o 6 7 1 782.67 752.80 30.20 o 7 7 1 970.71 943.18 48.01 o 8 7 1 374.80 324.93 43.65 o 9 7 1 339.87 341.91 29.81 o 10 7 1 238.94 209.07 23.72 o 11 7 1 347.96 281.86 27.19 o 12 7 1 250.94 291.38 43.80 o 13 7 1 165.56 173.48 25.32 o -13 8 1 20.57 66.03 25.09 o -12 8 1 201.04 165.14 29.32 o -11 8 1 248.65 212.31 30.89 o -10 8 1 19.90 -6.69 12.94 o -9 8 1 137.91 72.22 18.50 o -8 8 1 101.92 79.12 12.01 o -7 8 1 84.44 60.07 9.79 o -6 8 1 567.28 516.17 25.05 o -5 8 1 582.72 512.56 26.44 o -4 8 1 83.27 112.80 15.55 o -3 8 1 503.67 449.08 22.91 o -2 8 1 373.85 368.40 22.89 o -1 8 1 215.07 250.55 19.29 o 0 8 1 1531.76 1551.74 55.90 o 1 8 1 663.00 711.65 29.63 o 2 8 1 566.81 572.05 32.04 o 3 8 1 441.19 444.87 35.96 o 4 8 1 691.00 723.47 53.97 o 5 8 1 541.54 559.70 23.15 o 6 8 1 274.84 287.94 35.99 o 7 8 1 533.73 561.98 27.71 o 8 8 1 257.40 322.19 21.26 o 9 8 1 331.65 399.00 43.13 o 10 8 1 73.42 91.63 24.92 o 11 8 1 142.85 174.09 46.19 o 12 8 1 146.46 75.13 25.28 o -12 9 1 42.80 114.39 45.94 o -11 9 1 122.46 141.40 25.59 o -10 9 1 87.44 97.65 20.80 o -9 9 1 117.58 94.51 24.99 o -8 9 1 42.21 58.45 14.66 o -7 9 1 34.21 21.82 12.19 o -6 9 1 174.97 159.33 16.24 o -5 9 1 13.34 2.33 9.47 o -4 9 1 28.16 23.41 10.65 o -3 9 1 46.28 33.73 11.23 o -2 9 1 86.68 69.64 13.58 o -1 9 1 30.27 16.10 9.66 o 0 9 1 154.16 181.93 14.13 o 1 9 1 1.11 0.51 9.84 o 2 9 1 89.84 71.13 23.34 o 3 9 1 2.78 6.28 10.90 o 4 9 1 141.86 137.31 13.56 o 5 9 1 19.03 38.08 17.63 o 6 9 1 0.37 6.72 13.88 o 7 9 1 70.24 27.17 18.17 o 8 9 1 14.75 16.34 23.48 o 9 9 1 39.50 55.64 23.94 o 10 9 1 13.02 7.11 20.43 o 11 9 1 2.03 -10.01 20.32 o -10 10 1 7.52 25.43 31.03 o -9 10 1 205.35 171.32 25.98 o -8 10 1 117.57 82.07 25.11 o -7 10 1 204.01 198.94 25.36 o -6 10 1 256.02 191.63 26.79 o -5 10 1 202.87 166.68 16.76 o -4 10 1 141.42 99.09 15.82 o -3 10 1 155.28 169.14 28.29 o -2 10 1 286.78 313.70 29.59 o -1 10 1 163.13 179.96 18.95 o 0 10 1 395.55 436.21 25.61 o 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