#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/00/78/2007890.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_2007890_Fobs loop_ _publ_author_name 'Dijksma, F. J. J.' 'Gould, R. O.' 'Parsons, S.' 'Walkinshaw, M. D.' _publ_section_title ; Brucinium Hydrogen Fumarate Sesquihydrate and Brucinium Hydrogen Maleate ; _journal_issue 12 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1948 _journal_page_last 1951 _journal_volume 54 _journal_year 1998 _space_group_IT_number 5 _symmetry_space_group_name_Hall 'C 2y' _symmetry_space_group_name_H-M 'C 1 2 1' _cell_angle_alpha 90.000 _cell_angle_beta 105.267 _cell_angle_gamma 90.000 _cell_length_a 14.3486 _cell_length_b 12.2977 _cell_length_c 15.1729 _exptl_crystal_F_000 1140.00 _reflns_d_resolution_high 0.8202 _[local]_cod_data_source_file bm1243sup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' SHELXL INS file, from DIRDIF output for (I)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 277.48 _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, -z' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z' 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 -1 0 938.07 947.54 11.37 o 5 -1 0 4700.52 4724.16 19.40 o 7 -1 0 131.80 133.79 8.40 o 9 -1 0 506.43 498.83 10.29 o 11 -1 0 226.01 244.50 9.97 o 13 -1 0 352.16 338.64 11.43 o 15 -1 0 202.35 197.06 10.44 o 2 0 0 21716.45 20655.22 185.92 o 4 0 0 885.84 880.23 9.05 o 6 0 0 3355.35 2997.91 16.50 o 8 0 0 1978.00 1823.26 27.76 o 10 0 0 258.98 266.75 9.01 o 12 0 0 0.07 -7.58 8.24 o 14 0 0 56.08 70.42 7.65 o 16 0 0 52.05 58.00 6.32 o 3 1 0 930.87 958.53 28.62 o 5 1 0 4683.23 4720.91 49.49 o 7 1 0 133.30 130.86 7.71 o 9 1 0 510.45 503.81 18.55 o 11 1 0 230.51 230.53 11.36 o 13 1 0 346.21 342.04 13.34 o 15 1 0 205.41 215.70 10.56 o 0 2 0 7067.46 6322.20 32.73 o 2 2 0 2773.21 2183.80 67.02 o 4 2 0 4507.83 4469.51 122.51 o 6 2 0 4093.14 4393.58 128.18 o 8 2 0 694.96 753.27 17.18 o 10 2 0 1533.78 1648.02 24.91 o 12 2 0 125.28 138.93 20.52 o 14 2 0 621.76 582.86 18.66 o 16 2 0 344.18 322.61 12.79 o 1 3 0 3345.94 2690.92 64.48 o 3 3 0 398.53 328.54 13.05 o 5 3 0 1053.79 1234.49 50.93 o 7 3 0 3653.07 3980.37 105.94 o 9 3 0 276.77 305.56 13.15 o 11 3 0 322.12 307.44 15.92 o 13 3 0 693.38 687.12 20.88 o 15 3 0 46.10 59.30 10.98 o 0 4 0 1028.79 915.95 17.36 o 2 4 0 1225.36 1484.84 55.34 o 4 4 0 12134.71 12410.55 250.97 o 6 4 0 2170.52 2370.37 50.23 o 8 4 0 468.48 504.51 26.23 o 10 4 0 926.09 870.44 20.89 o 12 4 0 1046.00 1040.49 22.80 o 14 4 0 35.17 11.67 11.29 o 16 4 0 362.99 317.68 11.90 o 1 5 0 2168.29 1998.68 41.59 o 3 5 0 2360.55 2277.13 86.70 o 5 5 0 558.33 590.52 13.02 o 7 5 0 319.30 313.87 12.85 o 9 5 0 1031.04 1066.02 21.29 o 11 5 0 87.31 67.35 13.00 o 13 5 0 99.36 95.48 17.29 o 15 5 0 15.99 13.33 8.81 o 0 6 0 19875.78 20778.21 107.04 o 2 6 0 435.60 483.03 11.88 o 4 6 0 811.85 780.09 15.02 o 6 6 0 530.18 546.61 14.86 o 8 6 0 67.11 76.35 11.69 o 10 6 0 993.94 1094.17 23.58 o 12 6 0 38.14 42.27 11.90 o 14 6 0 68.23 79.59 27.86 o 1 7 0 378.92 378.67 11.94 o 3 7 0 308.00 331.61 12.03 o 5 7 0 464.89 448.27 14.47 o 7 7 0 192.00 181.19 12.22 o 9 7 0 350.38 320.49 15.64 o 11 7 0 26.44 29.90 11.29 o 13 7 0 168.47 170.79 12.15 o 0 8 0 61.07 119.51 14.96 o 2 8 0 559.30 597.79 15.10 o 4 8 0 1030.82 1104.00 20.27 o 6 8 0 300.06 299.07 19.22 o 8 8 0 36.61 57.71 25.04 o 10 8 0 847.14 827.75 24.05 o 12 8 0 437.50 455.51 22.38 o 14 8 0 169.33 158.82 9.98 o 1 9 0 67.47 72.61 10.28 o 3 9 0 1114.07 1104.27 33.28 o 5 9 0 595.14 627.92 27.75 o 7 9 0 1085.53 1075.41 24.26 o 9 9 0 651.57 622.61 19.57 o 11 9 0 85.89 101.01 27.92 o 13 9 0 38.65 54.23 8.30 o 0 10 0 889.18 872.23 28.45 o 2 10 0 855.06 856.83 20.70 o 4 10 0 701.26 693.04 19.09 o 6 10 0 806.37 838.78 20.87 o 8 10 0 241.95 260.54 15.43 o 10 10 0 557.03 527.52 30.91 o 12 10 0 72.39 81.70 9.61 o 1 11 0 24.40 11.99 11.88 o 3 11 0 143.51 143.14 12.32 o 5 11 0 36.45 37.15 11.61 o 7 11 0 55.73 65.13 11.35 o 9 11 0 244.98 225.12 19.77 o 11 11 0 69.95 50.99 8.78 o 0 12 0 1939.53 2013.81 43.25 o 2 12 0 67.38 61.98 12.16 o 4 12 0 62.82 66.04 10.82 o 6 12 0 105.10 125.33 11.39 o 8 12 0 45.88 52.05 9.31 o 10 12 0 355.94 316.81 24.10 o 1 13 0 11.49 16.26 9.98 o 3 13 0 93.76 77.70 10.97 o 5 13 0 144.94 149.06 12.49 o 7 13 0 50.80 54.83 8.47 o 0 14 0 6.79 -0.55 12.48 o 2 14 0 167.16 185.43 15.92 o 4 14 0 36.18 53.74 7.96 o 6 14 0 54.58 60.56 7.81 o -17 -1 1 10.73 15.80 7.08 o -15 -1 1 93.63 94.54 12.57 o -13 -1 1 76.87 67.73 15.30 o -11 -1 1 2345.22 2278.19 30.12 o -9 -1 1 572.22 557.09 16.07 o -7 -1 1 261.53 293.47 14.00 o -5 -1 1 131.78 150.37 8.59 o -3 -1 1 11311.42 11374.65 98.51 o -1 -1 1 31444.16 29896.62 143.30 o 1 -1 1 17662.18 17115.21 54.03 o 3 -1 1 425.21 412.97 8.89 o 5 -1 1 1259.95 1224.67 14.41 o 7 -1 1 1914.09 1708.54 19.65 o 9 -1 1 1949.05 1994.62 38.45 o 11 -1 1 914.00 880.28 20.50 o 13 -1 1 278.06 290.01 33.56 o 15 -1 1 215.17 203.08 12.66 o -16 0 1 14.42 -1.64 9.46 o -14 0 1 0.72 16.76 10.58 o -12 0 1 1059.08 1059.28 27.15 o -10 0 1 0.01 14.37 9.45 o -8 0 1 342.41 318.90 20.05 o -6 0 1 516.80 440.24 10.74 o -4 0 1 39322.16 41183.67 340.27 o -2 0 1 4421.49 5052.38 74.04 o 0 0 1 8851.11 7378.17 72.85 o 2 0 1 200.79 142.00 6.70 o 4 0 1 1146.19 1056.08 14.68 o 6 0 1 2115.14 1804.13 18.11 o 8 0 1 775.41 684.08 33.61 o 10 0 1 648.53 696.25 17.58 o 12 0 1 68.69 47.82 12.30 o 14 0 1 121.55 68.97 12.21 o 16 0 1 2.04 -4.21 7.81 o -17 1 1 10.51 0.83 7.31 o -15 1 1 92.73 78.68 12.56 o -13 1 1 77.68 61.78 13.24 o -11 1 1 2347.77 2286.29 30.71 o -9 1 1 571.09 567.33 14.86 o -7 1 1 255.75 260.62 15.45 o -5 1 1 132.56 158.13 12.22 o -3 1 1 11277.41 11411.02 54.47 o -1 1 1 31496.04 29337.86 133.43 o 1 1 1 17566.70 16672.05 75.73 o 3 1 1 428.96 431.75 12.92 o 5 1 1 1245.86 1226.18 20.25 o 7 1 1 1900.68 1711.24 28.13 o 9 1 1 1949.76 2015.58 35.83 o 11 1 1 915.88 889.05 30.24 o 13 1 1 276.97 285.11 21.96 o 15 1 1 213.48 241.44 17.29 o -16 2 1 385.99 329.31 19.91 o -14 2 1 158.44 152.06 18.12 o -12 2 1 97.92 144.08 19.07 o -10 2 1 213.99 197.24 17.84 o -8 2 1 625.22 601.44 19.79 o -6 2 1 1739.21 1872.94 26.34 o -4 2 1 12557.46 11957.37 63.30 o -2 2 1 13920.11 13522.30 62.33 o 0 2 1 620.02 833.04 12.68 o 2 2 1 2073.72 2124.49 20.68 o 4 2 1 1880.03 1911.73 23.21 o 6 2 1 833.03 801.78 19.67 o 8 2 1 1012.42 1057.31 25.03 o 10 2 1 457.83 508.94 22.25 o 12 2 1 271.01 290.60 20.87 o 14 2 1 131.93 172.91 17.29 o 16 2 1 411.65 421.66 17.99 o -15 3 1 100.46 109.51 16.60 o -13 3 1 159.21 169.22 19.21 o -11 3 1 89.26 108.40 17.29 o -9 3 1 233.17 222.24 16.47 o -7 3 1 3031.68 3242.69 38.72 o -5 3 1 5913.82 5648.98 44.18 o -3 3 1 413.42 298.50 13.06 o -1 3 1 458.29 360.71 12.65 o 1 3 1 28607.88 30233.90 138.52 o 3 3 1 7218.01 7046.89 45.41 o 5 3 1 3824.60 3829.90 37.20 o 7 3 1 4996.76 5100.01 49.73 o 9 3 1 171.77 172.79 16.61 o 11 3 1 192.03 211.64 19.76 o 13 3 1 68.66 33.48 18.11 o 15 3 1 221.08 227.73 16.33 o -16 4 1 127.99 132.99 14.96 o -14 4 1 145.47 137.65 17.84 o -12 4 1 39.27 63.25 17.01 o -10 4 1 249.48 273.30 20.32 o -8 4 1 694.09 642.97 21.99 o -6 4 1 1534.03 1359.55 25.49 o -4 4 1 2002.66 1964.58 26.23 o -2 4 1 212.44 296.86 13.18 o 0 4 1 602.06 660.15 15.27 o 2 4 1 3065.94 3091.57 29.97 o 4 4 1 102.01 179.23 12.49 o 6 4 1 1387.09 1564.25 27.54 o 8 4 1 938.36 1019.86 27.50 o 10 4 1 276.37 239.82 19.22 o 12 4 1 99.78 125.28 16.47 o 14 4 1 65.92 61.06 15.92 o -15 5 1 176.02 202.04 15.92 o -13 5 1 34.77 41.71 15.78 o -11 5 1 887.14 823.96 31.34 o -9 5 1 560.57 552.46 23.49 o -7 5 1 1140.61 1217.01 26.55 o -5 5 1 495.16 649.93 18.82 o -3 5 1 11870.70 11970.70 72.46 o -1 5 1 6868.63 6727.10 48.12 o 1 5 1 698.07 566.40 16.09 o 3 5 1 3476.39 3444.98 35.90 o 5 5 1 214.49 233.36 14.00 o 7 5 1 49.45 65.86 13.86 o 9 5 1 67.96 72.18 17.15 o 11 5 1 317.90 355.29 22.24 o 13 5 1 14.46 -11.11 16.05 o 15 5 1 9.32 3.84 10.98 o -14 6 1 27.46 31.15 14.41 o -12 6 1 197.27 179.25 19.22 o -10 6 1 313.66 333.46 22.10 o -8 6 1 616.93 578.35 24.59 o -6 6 1 655.23 686.34 21.30 o -4 6 1 2712.36 2506.87 34.26 o -2 6 1 1578.74 1500.90 25.91 o 0 6 1 3087.19 3253.14 35.98 o 2 6 1 1062.21 1129.65 22.57 o 4 6 1 1112.09 1195.97 24.90 o 6 6 1 2647.04 2595.05 39.20 o 8 6 1 57.97 75.19 14.82 o 10 6 1 18.03 -9.33 16.88 o 12 6 1 13.56 2.61 16.19 o 14 6 1 59.52 81.78 13.17 o -15 7 1 71.02 74.38 12.35 o -13 7 1 331.09 331.43 19.77 o -11 7 1 1780.10 1646.61 41.86 o -9 7 1 2086.23 2118.70 44.64 o -7 7 1 538.89 521.53 24.17 o -5 7 1 745.59 747.47 23.78 o -3 7 1 908.83 973.49 23.51 o -1 7 1 147.03 166.21 14.14 o 1 7 1 2640.95 2721.18 36.74 o 3 7 1 109.28 114.86 14.00 o 5 7 1 625.86 569.33 22.53 o 7 7 1 128.61 131.74 17.70 o 9 7 1 1448.54 1457.28 37.98 o 11 7 1 135.95 188.15 17.57 o 13 7 1 47.86 57.08 14.68 o -14 8 1 61.41 66.96 12.49 o -12 8 1 56.60 55.16 14.82 o -10 8 1 437.92 446.83 26.09 o -8 8 1 365.94 375.64 22.10 o -6 8 1 268.39 300.90 20.59 o -4 8 1 2306.52 2253.80 39.30 o -2 8 1 984.04 993.32 25.30 o 0 8 1 675.16 653.79 22.40 o 2 8 1 872.60 860.13 24.47 o 4 8 1 367.16 344.50 20.46 o 6 8 1 819.27 823.20 27.76 o 8 8 1 653.75 665.17 29.12 o 10 8 1 32.77 24.01 17.70 o 12 8 1 442.41 392.36 19.78 o -13 9 1 46.09 39.79 11.80 o -9 9 1 948.72 1045.51 31.89 o -7 9 1 1722.80 1788.07 40.89 o -5 9 1 1891.12 1853.14 39.39 o -3 9 1 39.39 41.44 14.82 o -1 9 1 177.54 180.89 16.47 o 1 9 1 2326.55 2499.18 41.92 o 3 9 1 1737.16 1583.50 36.63 o 5 9 1 649.38 557.48 26.24 o 7 9 1 1805.39 1729.42 40.21 o 9 9 1 10.18 25.11 16.60 o 11 9 1 113.15 129.68 15.10 o 13 9 1 110.79 61.48 13.59 o -12 10 1 24.22 11.11 11.80 o -10 10 1 417.44 463.87 21.70 o -8 10 1 197.39 208.07 19.35 o -6 10 1 90.50 108.40 17.43 o -4 10 1 133.40 136.96 17.98 o -2 10 1 654.26 719.87 27.06 o 0 10 1 440.87 485.43 23.21 o 2 10 1 472.91 499.19 24.99 o 4 10 1 674.25 702.30 27.34 o 6 10 1 1026.72 997.41 32.99 o 8 10 1 793.20 789.61 29.41 o 10 10 1 27.55 9.33 15.09 o 12 10 1 58.66 41.71 11.39 o -11 11 1 209.33 240.37 15.24 o -9 11 1 649.01 690.95 25.97 o -7 11 1 31.18 29.64 15.09 o -5 11 1 273.11 307.21 20.04 o -3 11 1 443.24 419.92 23.62 o -1 11 1 1946.62 1881.83 41.46 o 1 11 1 722.47 679.28 29.27 o 3 11 1 358.13 352.16 23.07 o 5 11 1 319.16 277.04 23.89 o 7 11 1 164.30 129.15 19.08 o 9 11 1 23.99 26.48 14.54 o 11 11 1 26.94 21.82 10.02 o -10 12 1 143.67 139.86 13.18 o -8 12 1 15.18 40.20 13.03 o -6 12 1 108.04 100.18 18.39 o -4 12 1 299.32 300.51 20.87 o -2 12 1 14.12 13.99 16.33 o 0 12 1 456.92 355.25 23.76 o 2 12 1 31.82 18.39 15.23 o 4 12 1 248.04 270.69 20.86 o 6 12 1 166.73 159.62 17.57 o 8 12 1 229.43 245.30 16.34 o -7 13 1 330.89 291.10 18.26 o -5 13 1 97.74 74.79 14.82 o -3 13 1 38.88 52.55 15.37 o -1 13 1 161.07 175.67 17.70 o 1 13 1 177.99 178.83 18.67 o 3 13 1 109.37 93.73 15.37 o 5 13 1 117.59 130.65 16.06 o 7 13 1 179.07 156.20 15.24 o -6 14 1 224.92 236.55 14.83 o -4 14 1 42.20 65.72 11.94 o -2 14 1 28.60 27.30 11.94 o 0 14 1 10.46 -4.39 12.62 o 2 14 1 69.01 77.94 13.04 o 4 14 1 6.43 13.72 10.70 o -17 -1 2 40.32 43.08 7.66 o -15 -1 2 26.27 36.41 15.98 o -13 -1 2 1102.77 1075.72 23.96 o -11 -1 2 665.67 675.08 20.88 o -9 -1 2 1094.53 1122.85 35.83 o -7 -1 2 563.48 604.80 12.73 o -5 -1 2 397.48 350.34 10.51 o -3 -1 2 5837.03 5546.84 35.75 o -1 -1 2 3822.66 4137.02 25.60 o 1 -1 2 131.83 91.80 6.60 o 3 -1 2 3675.69 3485.26 20.99 o 5 -1 2 246.46 210.96 9.37 o 7 -1 2 99.07 122.88 9.61 o 9 -1 2 1843.81 1894.54 38.50 o 11 -1 2 282.05 279.02 42.14 o 13 -1 2 67.29 88.43 12.21 o 15 -1 2 485.40 489.30 15.25 o -16 0 2 100.71 118.15 11.45 o -14 0 2 475.62 448.32 17.38 o -12 0 2 2.21 9.04 11.10 o -10 0 2 219.39 242.13 12.32 o -8 0 2 6440.53 6576.72 51.25 o -6 0 2 140.96 166.98 9.22 o -4 0 2 76993.51 89512.71 486.82 o -2 0 2 677.43 768.40 14.48 o 0 0 2 4589.52 4434.68 23.47 o 4 0 2 215.13 194.52 14.97 o 6 0 2 9.39 15.28 8.64 o 8 0 2 74.48 70.91 10.22 o 10 0 2 144.29 146.22 12.75 o 12 0 2 74.50 62.78 12.69 o 14 0 2 19.53 17.09 11.09 o 16 0 2 0.02 -7.68 7.68 o -17 1 2 39.46 43.90 7.85 o -15 1 2 26.42 45.39 10.90 o -13 1 2 1110.91 1102.67 24.02 o -11 1 2 654.31 662.68 18.26 o -9 1 2 1100.99 1116.92 20.98 o -7 1 2 557.64 574.29 13.40 o -5 1 2 394.04 477.05 14.84 o -3 1 2 5839.51 5265.13 33.56 o -1 1 2 3810.22 4029.82 24.75 o 1 1 2 124.05 81.98 9.47 o 3 1 2 3674.20 3589.84 29.15 o 5 1 2 239.14 203.34 13.04 o 7 1 2 97.94 118.29 13.86 o 9 1 2 1843.78 1969.03 36.92 o 11 1 2 280.60 264.53 21.00 o 13 1 2 66.11 93.44 17.84 o 15 1 2 488.58 484.86 21.56 o -16 2 2 17.54 45.00 12.76 o -14 2 2 827.32 858.10 30.65 o -12 2 2 1352.80 1447.80 37.14 o -10 2 2 1595.60 1598.10 34.00 o -8 2 2 899.66 998.70 23.24 o -6 2 2 2098.58 2010.63 27.20 o -4 2 2 10543.77 9761.65 55.92 o -2 2 2 779.33 587.97 13.37 o 0 2 2 9165.77 7244.61 39.68 o 2 2 2 8787.86 8273.50 46.73 o 4 2 2 713.91 759.91 17.33 o 6 2 2 2931.64 3008.76 35.41 o 8 2 2 356.42 349.18 18.12 o 10 2 2 403.20 373.90 22.11 o 12 2 2 1484.30 1544.61 37.70 o 14 2 2 141.99 131.75 19.35 o 16 2 2 408.36 365.80 16.76 o -15 3 2 70.85 85.90 14.68 o -13 3 2 98.20 87.00 18.39 o -11 3 2 52.27 53.79 16.19 o -9 3 2 521.31 544.90 22.25 o -7 3 2 93.02 134.76 13.04 o -5 3 2 1135.76 1162.58 21.21 o -3 3 2 1227.80 1070.78 18.34 o -1 3 2 9827.34 9312.11 51.08 o 1 3 2 6906.97 6570.51 41.43 o 3 3 2 8417.18 8238.72 52.29 o 5 3 2 792.63 887.77 19.53 o 7 3 2 8.36 22.64 12.62 o 9 3 2 540.01 532.80 22.94 o 11 3 2 970.14 1058.20 34.23 o 13 3 2 304.44 329.20 21.42 o 15 3 2 86.85 84.67 13.45 o -16 4 2 80.74 74.65 13.31 o -14 4 2 124.46 112.39 17.84 o -12 4 2 446.28 455.90 25.54 o -10 4 2 2284.73 2353.84 42.87 o -8 4 2 1378.01 1473.93 30.55 o -6 4 2 164.75 159.35 13.18 o -4 4 2 984.90 904.07 18.99 o -2 4 2 2817.83 2640.96 28.14 o 0 4 2 769.12 708.64 16.79 o 2 4 2 17751.99 18628.09 91.75 o 4 4 2 1074.09 940.27 20.64 o 6 4 2 2296.64 2494.80 35.32 o 8 4 2 440.31 484.91 20.74 o 10 4 2 20.10 24.42 15.37 o 12 4 2 438.61 427.33 24.99 o 14 4 2 8.98 36.49 11.66 o -15 5 2 38.77 43.36 13.72 o -13 5 2 339.60 323.46 22.79 o -11 5 2 566.91 550.65 25.55 o -9 5 2 224.88 250.36 17.71 o -7 5 2 793.08 677.50 22.27 o -5 5 2 3946.40 4013.25 42.14 o -3 5 2 559.73 578.29 17.59 o -1 5 2 380.43 411.95 15.38 o 1 5 2 2392.90 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