#------------------------------------------------------------------------------ #$Date: 2013-02-22 12:27:16 +0200 (Fri, 22 Feb 2013) $ #$Revision: 74188 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/62/2236216.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_2236216_Fobs loop_ _publ_author_name 'Moreno-Fuquen, Rodolfo' 'Loaiza, Alix E.' 'Diaz-Velandia, John' 'Kennedy, Alan R.' 'Morrison, Catriona A.' _publ_section_title ; 1-Benzylpiperidin-4-one O-(2-bromobenzyl)oxime ; _journal_coeditor_code GG2101 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3039 _journal_volume 68 _journal_year 2012 _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 103.037 _cell_angle_gamma 90.000 _cell_length_a 21.1586 _cell_length_b 5.6731 _cell_length_c 14.6425 _exptl_crystal_F_000 768.00 _reflns_d_resolution_high 0.7108 _[local]_cod_data_source_file gg2101Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' rodolfomay9 in P 21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 210.00 _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 4 0 0 6251.39 6067.29 330.64 o 5 0 0 44098.52 41170.51 684.13 o 6 0 0 21078.55 19995.22 514.34 o 7 0 0 12675.68 12483.94 137.19 o 8 0 0 503.13 470.42 33.15 o 9 0 0 204.62 198.48 19.11 o 10 0 0 4532.11 4450.54 87.71 o 11 0 0 5865.31 6137.86 231.78 o 12 0 0 7931.34 8132.93 128.40 o 13 0 0 809.03 874.16 45.48 o 14 0 0 1677.83 1812.12 65.75 o 15 0 0 667.82 691.44 42.87 o 16 0 0 404.38 387.90 36.03 o 17 0 0 4467.28 4345.70 143.51 o 18 0 0 2675.90 2729.99 91.03 o 19 0 0 23.61 85.16 41.33 o 20 0 0 532.69 566.34 47.07 o 21 0 0 1496.35 1489.60 88.91 o 22 0 0 849.10 894.41 59.54 o 23 0 0 1035.54 1136.56 67.18 o 24 0 0 1757.44 1728.04 83.16 o 25 0 0 177.66 249.59 39.54 o 26 0 0 125.70 176.60 36.11 o 27 0 0 696.41 780.59 64.43 o 28 0 0 1825.94 1927.77 131.21 o 29 0 0 745.11 691.65 82.24 o 1 1 0 11745.96 11243.44 64.82 o 2 1 0 582.68 631.28 11.22 o 3 1 0 3987.64 4116.68 36.44 o 4 1 0 15702.02 15095.17 95.76 o 5 1 0 12386.30 12335.63 60.73 o 6 1 0 350.12 442.80 10.55 o 7 1 0 355.72 340.54 9.84 o 8 1 0 2492.84 2527.64 27.17 o 9 1 0 4185.75 4171.40 71.09 o 10 1 0 3184.08 3331.40 47.84 o 11 1 0 12.53 0.49 9.11 o 12 1 0 139.22 160.65 14.12 o 13 1 0 1751.40 1716.24 43.75 o 14 1 0 3300.23 3179.77 61.96 o 15 1 0 330.13 342.99 25.58 o 16 1 0 66.78 73.46 14.16 o 17 1 0 277.39 283.30 22.95 o 18 1 0 2583.03 2598.20 63.38 o 19 1 0 2177.66 2254.06 61.54 o 20 1 0 975.95 1063.39 44.01 o 21 1 0 284.38 322.28 26.85 o 22 1 0 7.99 33.01 17.83 o 23 1 0 1083.53 1082.51 54.01 o 24 1 0 1147.65 1264.21 59.13 o 25 1 0 1061.38 1066.09 56.46 o 26 1 0 201.32 262.28 31.96 o 27 1 0 60.27 78.82 37.72 o 28 1 0 230.73 179.97 52.55 o 0 2 0 74.24 87.18 40.80 o 1 2 0 688.72 692.48 15.99 o 2 2 0 379.02 398.10 15.91 o 3 2 0 24.33 34.45 5.05 o 4 2 0 673.19 741.46 16.21 o 5 2 0 515.45 553.26 14.95 o 6 2 0 533.45 577.11 14.12 o 7 2 0 428.50 427.97 13.28 o 8 2 0 1796.18 2018.84 28.56 o 9 2 0 418.19 496.58 15.26 o 10 2 0 462.54 515.77 16.23 o 11 2 0 2395.07 2473.56 35.72 o 12 2 0 443.06 467.66 18.50 o 13 2 0 166.22 162.47 17.09 o 14 2 0 176.83 159.65 17.86 o 15 2 0 1414.90 1398.09 58.21 o 16 2 0 1980.73 1821.64 58.43 o 17 2 0 330.39 311.16 26.56 o 18 2 0 5.13 19.68 14.44 o 19 2 0 1077.25 993.25 46.99 o 20 2 0 332.63 325.12 30.16 o 21 2 0 1037.26 956.08 49.14 o 22 2 0 92.18 82.52 44.39 o 23 2 0 0.79 34.27 27.57 o 24 2 0 4.31 56.73 29.25 o 25 2 0 17.68 -0.04 29.01 o 26 2 0 0.77 45.14 37.66 o 1 3 0 12.44 10.84 4.37 o 2 3 0 4365.54 4188.17 48.09 o 3 3 0 12053.03 11893.22 103.75 o 4 3 0 66.97 52.75 9.65 o 5 3 0 510.65 564.30 24.77 o 6 3 0 808.94 831.40 26.99 o 7 3 0 1934.79 1882.16 41.62 o 8 3 0 1779.41 1691.12 34.98 o 9 3 0 3420.70 3404.46 50.46 o 10 3 0 1931.67 1923.70 39.21 o 11 3 0 108.74 117.25 12.10 o 12 3 0 1137.12 1068.99 26.08 o 13 3 0 912.79 816.18 23.63 o 14 3 0 1608.10 1538.43 53.74 o 15 3 0 3364.76 3381.36 82.41 o 16 3 0 286.40 239.25 51.86 o 17 3 0 1745.39 1698.19 78.24 o 18 3 0 302.70 329.26 47.58 o 19 3 0 298.96 313.64 37.24 o 20 3 0 1129.48 1193.59 83.86 o 21 3 0 818.24 791.01 61.00 o 22 3 0 1.37 -6.45 22.49 o 23 3 0 177.46 204.44 47.82 o 24 3 0 305.55 340.87 44.63 o 25 3 0 141.93 162.35 39.18 o 26 3 0 638.25 597.20 84.82 o 0 4 0 475.87 355.76 45.74 o 1 4 0 6244.12 6074.31 65.00 o 2 4 0 2548.73 2604.80 43.69 o 3 4 0 328.97 341.57 16.83 o 4 4 0 1814.98 1866.49 38.96 o 5 4 0 2818.28 2682.95 52.28 o 6 4 0 7841.02 7867.07 91.78 o 7 4 0 907.68 971.04 33.80 o 8 4 0 41.74 23.23 9.98 o 9 4 0 323.26 320.46 18.37 o 10 4 0 722.38 733.19 27.23 o 11 4 0 2430.66 2467.24 49.72 o 12 4 0 1148.21 1153.86 35.54 o 13 4 0 677.44 726.54 29.07 o 14 4 0 0.07 -2.94 12.23 o 15 4 0 568.24 505.92 40.24 o 16 4 0 1906.05 1979.60 85.89 o 17 4 0 648.07 764.31 56.83 o 18 4 0 451.72 467.05 44.36 o 19 4 0 179.58 189.88 32.62 o 20 4 0 132.34 87.45 29.41 o 21 4 0 327.25 343.68 44.31 o 22 4 0 510.56 511.15 52.59 o 23 4 0 1108.64 1118.10 77.32 o 24 4 0 278.57 252.99 57.74 o 25 4 0 4.18 -16.01 39.55 o 1 5 0 79.73 64.91 21.03 o 2 5 0 1914.72 1846.52 88.51 o 3 5 0 624.16 631.06 48.12 o 4 5 0 862.82 848.04 45.10 o 5 5 0 1.63 -2.46 19.18 o 6 5 0 374.38 370.59 31.63 o 7 5 0 16.55 16.85 14.84 o 8 5 0 983.22 962.43 50.02 o 9 5 0 975.84 999.13 44.25 o 10 5 0 147.52 165.74 19.43 o 11 5 0 287.03 265.72 23.56 o 12 5 0 272.54 322.86 45.99 o 13 5 0 146.43 210.13 24.72 o 14 5 0 172.53 182.00 33.18 o 15 5 0 399.57 406.56 123.73 o 16 5 0 154.32 164.39 49.16 o 17 5 0 303.95 320.18 59.26 o 18 5 0 20.11 89.64 40.90 o 19 5 0 283.29 270.09 59.23 o 20 5 0 393.75 435.52 74.52 o 0 6 0 244.98 208.64 61.13 o 1 6 0 230.01 197.33 39.30 o 2 6 0 128.72 156.92 35.87 o 3 6 0 21.28 21.88 26.18 o 4 6 0 2.76 25.94 43.94 o 5 6 0 134.30 153.84 34.57 o 6 6 0 230.60 245.93 30.86 o 7 6 0 58.47 67.41 21.37 o 8 6 0 38.09 39.06 22.13 o 9 6 0 22.28 14.25 19.24 o 10 6 0 117.76 97.03 24.09 o 11 6 0 82.74 97.37 32.36 o 12 6 0 156.13 114.67 43.46 o 13 6 0 505.52 435.15 73.07 o 14 6 0 0.50 -22.15 40.01 o 15 6 0 167.59 165.12 47.22 o 16 6 0 3.51 -6.90 30.68 o 17 6 0 170.67 206.89 56.77 o 18 6 0 221.18 176.91 54.00 o 1 7 0 273.30 275.59 53.17 o 2 7 0 497.58 631.83 71.75 o 3 7 0 687.39 766.89 73.52 o 4 7 0 380.48 475.34 95.64 o 5 7 0 179.88 291.72 53.26 o 6 7 0 12.11 38.61 32.09 o 7 7 0 46.81 167.56 42.58 o -28 1 1 151.47 169.39 50.21 o -27 1 1 4.16 9.02 18.86 o -26 1 1 33.26 27.01 19.55 o -25 1 1 495.33 556.13 41.64 o -24 1 1 1008.72 1024.72 53.53 o -23 1 1 473.50 495.93 38.80 o -22 1 1 8.86 44.40 24.57 o -21 1 1 327.05 366.52 34.94 o -20 1 1 942.64 971.03 47.19 o -19 1 1 324.64 366.25 30.88 o -18 1 1 1086.26 1126.96 48.70 o -17 1 1 3575.40 3663.35 72.76 o -16 1 1 511.33 497.34 27.86 o -15 1 1 69.32 73.19 13.52 o -14 1 1 3032.92 2978.54 59.31 o -13 1 1 285.39 253.45 12.26 o -12 1 1 4037.21 4047.91 72.50 o -11 1 1 1393.68 1431.12 31.83 o -10 1 1 367.71 408.53 15.58 o -9 1 1 199.77 197.25 14.47 o -8 1 1 6198.02 6421.89 72.62 o -7 1 1 10236.72 10442.55 137.12 o -6 1 1 452.60 443.20 14.55 o -5 1 1 4073.35 4002.90 53.27 o -4 1 1 6122.74 6410.54 57.88 o -3 1 1 27094.31 25489.96 87.09 o -2 1 1 2166.48 2164.50 18.93 o -1 1 1 858.34 861.94 25.99 o 0 1 1 7586.25 7721.54 91.85 o 1 1 1 66.92 80.08 5.64 o 2 1 1 9728.12 9798.89 66.12 o 3 1 1 11756.00 11700.79 69.51 o 4 1 1 20844.80 19975.52 98.26 o 5 1 1 6594.49 6559.00 81.56 o 6 1 1 45.68 69.48 7.40 o 7 1 1 146.67 191.02 10.33 o 8 1 1 3867.78 3877.03 46.04 o 9 1 1 4444.92 4311.89 58.62 o 10 1 1 3731.65 3520.05 39.99 o 11 1 1 2494.01 2482.35 33.76 o 12 1 1 2053.93 2158.19 43.21 o 13 1 1 260.49 276.25 18.65 o 14 1 1 3667.50 3795.59 68.63 o 15 1 1 379.74 407.28 25.05 o 16 1 1 4337.80 4252.35 76.91 o 17 1 1 136.25 175.31 20.18 o 18 1 1 14.01 10.11 12.91 o 19 1 1 11.36 7.33 12.82 o 20 1 1 556.72 631.83 34.98 o 21 1 1 2234.61 2274.63 64.62 o 22 1 1 1365.19 1410.24 52.55 o 23 1 1 12.20 39.07 20.11 o 24 1 1 51.74 61.71 18.20 o 25 1 1 654.60 643.12 45.16 o 26 1 1 801.76 855.40 66.62 o 27 1 1 358.73 451.21 72.65 o -27 2 1 1240.05 1271.41 116.29 o -26 2 1 1554.82 1593.47 86.72 o -25 2 1 272.46 302.69 43.84 o -24 2 1 2.19 22.87 27.77 o -23 2 1 176.99 171.77 33.29 o -22 2 1 1144.06 1146.50 55.47 o -21 2 1 4199.63 4028.45 111.90 o -20 2 1 3773.87 3657.24 90.80 o -19 2 1 191.84 168.68 22.92 o -18 2 1 48.02 39.40 18.68 o -17 2 1 1850.51 1777.15 58.01 o -16 2 1 2307.80 2299.02 64.21 o -15 2 1 6841.42 6739.80 105.09 o -14 2 1 3813.26 3824.83 59.97 o -13 2 1 44.99 37.43 8.91 o -12 2 1 607.94 636.98 23.54 o -11 2 1 1224.30 1095.75 32.32 o -10 2 1 3405.99 3360.43 62.38 o -9 2 1 5358.83 5125.37 52.67 o -8 2 1 2735.29 2658.64 36.24 o -7 2 1 6.88 14.72 4.47 o -6 2 1 1683.51 1664.21 30.56 o -5 2 1 1568.24 1461.04 29.43 o -4 2 1 6605.17 6363.76 64.05 o -3 2 1 10936.86 10659.22 59.22 o -2 2 1 5680.28 5768.21 39.46 o -1 2 1 3099.40 3136.48 33.30 o 0 2 1 8386.80 8368.58 55.13 o 1 2 1 8344.27 7899.03 84.08 o 2 2 1 13475.92 13213.77 202.96 o 3 2 1 9718.83 9503.69 178.60 o 4 2 1 1184.01 1195.80 19.18 o 5 2 1 1063.87 1006.61 20.62 o 6 2 1 11219.27 11564.06 65.38 o 7 2 1 11615.73 11536.76 112.82 o 8 2 1 8914.24 8926.25 62.83 o 9 2 1 6810.92 6967.68 61.30 o 10 2 1 1089.47 1133.65 26.67 o 11 2 1 4127.30 4115.23 51.98 o 12 2 1 6422.36 6439.54 67.38 o 13 2 1 5656.67 5567.44 64.78 o 14 2 1 1821.79 1715.15 45.87 o 15 2 1 1419.01 1352.34 42.72 o 16 2 1 190.65 172.22 25.77 o 17 2 1 2912.94 2609.14 90.23 o 18 2 1 1598.94 1545.87 56.89 o 19 2 1 1114.03 1061.96 48.91 o 20 2 1 25.27 10.31 20.97 o 21 2 1 37.75 48.22 24.14 o 22 2 1 222.22 247.27 40.64 o 23 2 1 1175.29 1249.16 75.89 o 24 2 1 657.34 724.73 61.77 o 25 2 1 63.70 35.11 49.53 o 26 2 1 21.07 74.69 56.71 o -26 3 1 78.72 69.90 48.02 o -25 3 1 28.08 83.16 32.46 o -24 3 1 129.60 137.59 31.54 o -23 3 1 802.00 738.13 61.51 o -22 3 1 830.23 788.77 88.39 o -21 3 1 17.39 14.72 24.28 o -20 3 1 30.07 6.02 37.06 o -19 3 1 443.08 464.28 44.94 o -18 3 1 799.78 836.35 56.62 o -17 3 1 680.61 663.11 60.24 o -16 3 1 864.54 838.45 38.39 o -15 3 1 470.75 475.27 24.13 o -14 3 1 88.34 78.10 11.90 o -13 3 1 1271.47 1252.53 54.27 o -12 3 1 2245.44 2191.48 41.63 o -11 3 1 3500.56 3626.66 61.64 o -10 3 1 632.05 636.80 22.70 o -9 3 1 660.37 704.30 27.53 o -8 3 1 1231.42 1213.37 29.10 o -7 3 1 1451.36 1482.09 30.91 o -6 3 1 1990.13 2039.51 41.35 o -5 3 1 18.40 44.15 15.83 o -4 3 1 90.34 81.56 10.42 o -3 3 1 408.99 391.16 16.54 o -2 3 1 8011.49 7975.83 58.32 o -1 3 1 4172.79 4053.47 44.65 o 0 3 1 27.06 51.81 7.97 o 1 3 1 4.73 6.23 3.89 o 2 3 1 375.85 396.20 15.20 o 3 3 1 3552.11 3839.57 62.64 o 4 3 1 1947.28 1910.74 27.50 o 5 3 1 2332.81 2160.08 29.99 o 6 3 1 1850.81 1785.80 36.49 o 7 3 1 42.62 31.41 5.55 o 8 3 1 323.08 339.68 22.13 o 9 3 1 1969.44 1966.21 39.52 o 10 3 1 2220.35 2194.33 42.44 o 11 3 1 304.42 297.18 20.79 o 12 3 1 8.48 6.03 6.03 o 13 3 1 822.86 834.93 32.42 o 14 3 1 958.43 913.35 35.68 o 15 3 1 939.87 918.39 45.18 o 16 3 1 362.51 308.45 27.76 o 17 3 1 570.86 566.67 39.51 o 18 3 1 554.53 485.75 47.77 o 19 3 1 2.96 -38.73 33.13 o 20 3 1 268.79 272.23 38.29 o 21 3 1 166.92 169.49 30.83 o 22 3 1 162.61 214.77 65.13 o 23 3 1 78.23 13.65 22.64 o 24 3 1 44.48 30.63 26.97 o 25 3 1 24.34 51.04 45.58 o -24 4 1 0.41 1.77 33.02 o -23 4 1 20.32 1.83 31.40 o -22 4 1 6.10 2.01 24.26 o -21 4 1 15.54 3.33 27.93 o -20 4 1 32.96 61.86 27.25 o -19 4 1 59.27 32.16 25.33 o -18 4 1 13.35 7.53 33.45 o -17 4 1 792.20 747.84 54.55 o -16 4 1 117.21 126.80 26.34 o -15 4 1 231.39 216.78 23.06 o -14 4 1 303.11 331.25 28.16 o -13 4 1 19.86 25.90 11.81 o -12 4 1 11.67 -5.84 10.80 o -11 4 1 573.99 558.71 26.96 o -10 4 1 1908.27 1923.37 42.38 o -9 4 1 792.20 790.96 27.10 o -8 4 1 166.46 193.05 13.86 o -7 4 1 21.10 15.62 9.01 o -6 4 1 128.66 124.07 13.79 o -5 4 1 1073.90 1095.33 28.27 o -4 4 1 1375.69 1438.86 30.88 o -3 4 1 7.62 2.81 5.85 o -2 4 1 410.91 417.39 15.93 o -1 4 1 30.95 27.42 8.25 o 0 4 1 50.74 55.30 8.10 o 1 4 1 177.99 173.33 12.03 o 2 4 1 79.36 70.06 8.78 o 3 4 1 1.30 0.24 8.93 o 4 4 1 16.06 5.69 7.07 o 5 4 1 354.70 348.64 23.39 o 6 4 1 57.11 60.52 13.52 o 7 4 1 343.35 327.41 23.35 o 8 4 1 99.81 108.11 14.03 o 9 4 1 407.18 459.00 25.79 o 10 4 1 0.66 20.19 9.73 o 11 4 1 33.95 37.78 12.32 o 12 4 1 127.59 118.11 17.55 o 13 4 1 165.95 190.30 19.89 o 14 4 1 86.94 100.61 16.16 o 15 4 1 35.12 14.74 17.07 o 16 4 1 196.42 157.00 23.13 o 17 4 1 9.40 -8.58 19.27 o 18 4 1 99.79 42.09 44.28 o 19 4 1 901.71 844.05 64.76 o 20 4 1 1.05 -24.69 27.95 o 21 4 1 122.90 67.36 35.89 o 22 4 1 0.37 -26.81 26.94 o 23 4 1 61.25 -31.91 44.52 o 24 4 1 63.56 62.66 42.76 o -21 5 1 54.07 82.80 46.70 o -20 5 1 26.23 25.59 37.99 o -19 5 1 247.32 218.91 59.63 o -18 5 1 1372.62 1412.99 119.28 o -17 5 1 236.59 223.65 54.47 o -16 5 1 50.61 44.03 33.32 o -15 5 1 3.85 0.11 18.88 o -14 5 1 590.35 574.26 80.06 o -13 5 1 674.26 787.21 56.83 o -12 5 1 1662.82 1572.20 129.76 o -11 5 1 908.76 904.35 71.63 o -10 5 1 116.21 123.53 18.22 o -9 5 1 661.20 716.20 33.87 o -8 5 1 53.42 62.63 12.64 o -7 5 1 681.64 731.53 33.76 o -6 5 1 2118.46 2209.59 55.85 o -5 5 1 1474.31 1416.97 44.16 o -4 5 1 12.34 18.81 10.43 o -3 5 1 186.22 206.39 17.44 o -2 5 1 890.38 829.22 34.31 o -1 5 1 3222.12 3110.81 59.66 o 0 5 1 1360.70 1314.69 46.37 o 1 5 1 205.44 198.34 20.18 o 2 5 1 161.14 175.46 21.51 o 3 5 1 1417.95 1452.69 49.13 o 4 5 1 238.34 246.32 22.73 o 5 5 1 665.56 673.31 35.18 o 6 5 1 1972.70 1933.92 51.93 o 7 5 1 121.01 107.29 15.05 o 8 5 1 739.83 771.42 35.02 o 9 5 1 1583.67 1720.94 52.14 o 10 5 1 1607.11 1661.73 58.79 o 11 5 1 355.28 383.31 31.20 o 12 5 1 231.79 234.93 26.36 o 13 5 1 0.40 25.64 26.23 o 14 5 1 1608.52 1589.03 64.32 o 15 5 1 1473.92 1505.21 217.12 o 16 5 1 483.83 579.82 88.04 o 17 5 1 116.46 129.24 31.04 o 18 5 1 141.60 127.10 35.73 o 19 5 1 260.69 165.69 63.12 o 20 5 1 830.70 723.62 64.48 o -18 6 1 70.89 121.16 45.35 o -17 6 1 73.67 112.69 48.27 o -16 6 1 577.85 692.84 83.88 o -15 6 1 431.36 413.27 67.41 o -14 6 1 495.42 553.21 102.66 o -13 6 1 322.24 353.59 44.70 o -12 6 1 29.18 60.41 29.23 o -11 6 1 787.96 762.11 61.15 o -10 6 1 698.33 802.18 89.49 o -9 6 1 780.14 826.09 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