#------------------------------------------------------------------------------ #$Date: 2010-05-06 17:22:57 +0300 (Thu, 06 May 2010) $ #$Revision: 1157 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2225551.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_2225551_Fobs loop_ _publ_author_name 'Feng, Xue-Huan' 'Zhang, Yan-Ning' 'He, Wei-Zhi' 'Zhang, Lan' 'Jiang, Hong-Yun' _publ_section_title ; Bruceine A ; _journal_coeditor_code HB5331 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o854 _journal_page_last o855 _journal_volume 66 _journal_year 2010 _space_group_IT_number 19 _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 9.0337 _cell_length_b 10.1670 _cell_length_c 26.9122 _exptl_crystal_F_000 1112.00 _reflns_d_resolution_high 0.8301 _[local]_cod_data_source_file hb5331Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' A in P212121' _shelx_refln_list_code 4 _shelx_f_calc_maximum 188.98 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' 'x+1/2, -y+1/2, -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 5601.60 5210.36 86.74 o 4 0 0 1343.60 1307.14 38.21 o 6 0 0 542.14 537.08 22.77 o 8 0 0 6.62 14.84 11.28 o 10 0 0 4.09 6.23 8.41 o 1 1 0 7680.22 7299.74 89.81 o 2 1 0 2153.10 1968.64 21.39 o 3 1 0 10240.78 9616.56 166.40 o 4 1 0 4788.87 4896.11 74.04 o 5 1 0 879.91 830.50 28.04 o 6 1 0 963.94 866.75 41.37 o 7 1 0 57.47 86.48 13.78 o 8 1 0 633.21 642.48 35.63 o 9 1 0 0.05 -0.68 7.39 o 10 1 0 118.36 85.66 14.22 o 0 2 0 16998.30 17197.80 532.51 o 1 2 0 4563.85 4290.12 46.44 o 2 2 0 6583.65 6161.11 75.45 o 3 2 0 1.00 2.98 0.72 o 4 2 0 34.29 43.65 2.37 o 5 2 0 183.84 206.97 10.12 o 6 2 0 0.01 17.42 6.00 o 7 2 0 101.37 121.13 13.46 o 8 2 0 26.98 25.16 10.69 o 9 2 0 17.82 31.34 9.55 o 10 2 0 877.59 899.60 93.23 o 1 3 0 1734.23 1701.60 15.87 o 2 3 0 17.66 17.28 1.23 o 3 3 0 561.15 528.85 7.12 o 4 3 0 21.89 19.88 2.25 o 5 3 0 185.77 193.79 7.32 o 6 3 0 11.88 16.59 8.03 o 7 3 0 2367.00 2292.42 106.15 o 8 3 0 224.27 211.44 24.11 o 9 3 0 1.80 5.09 10.96 o 10 3 0 0.02 0.76 5.11 o 0 4 0 4523.32 4942.23 104.54 o 1 4 0 196.34 194.29 5.31 o 2 4 0 789.07 767.21 12.07 o 3 4 0 1657.26 1602.55 25.26 o 4 4 0 1451.66 1445.03 23.79 o 5 4 0 1321.81 1339.72 30.67 o 6 4 0 288.64 275.93 18.96 o 7 4 0 1218.50 1364.29 146.45 o 8 4 0 205.43 216.19 23.62 o 9 4 0 4.12 13.66 18.21 o 10 4 0 58.34 38.00 10.19 o 1 5 0 1525.54 1645.88 49.17 o 2 5 0 442.79 518.64 11.42 o 3 5 0 1003.75 1026.10 17.95 o 4 5 0 77.47 63.05 13.29 o 5 5 0 34.21 36.30 9.13 o 6 5 0 1231.89 1257.75 57.47 o 7 5 0 84.90 101.21 17.27 o 8 5 0 395.16 385.33 30.95 o 9 5 0 321.70 334.22 24.95 o 0 6 0 233.79 286.46 17.75 o 1 6 0 204.39 196.14 7.88 o 2 6 0 453.12 452.55 11.59 o 3 6 0 3966.38 4026.99 168.34 o 4 6 0 53.79 44.61 10.26 o 5 6 0 553.78 545.78 27.02 o 6 6 0 100.35 83.39 21.23 o 7 6 0 22.42 35.82 14.15 o 8 6 0 161.15 109.58 33.16 o 9 6 0 17.28 13.75 13.46 o 1 7 0 180.06 186.66 12.38 o 2 7 0 249.90 279.36 13.77 o 3 7 0 389.06 422.20 69.98 o 4 7 0 425.18 421.24 22.79 o 5 7 0 2.84 -0.25 8.08 o 6 7 0 25.86 10.19 10.49 o 7 7 0 1.10 8.11 16.33 o 8 7 0 237.87 279.51 26.14 o 0 8 0 39.90 292.80 157.25 o 1 8 0 4145.44 4341.18 144.08 o 2 8 0 353.42 343.35 20.02 o 3 8 0 130.59 120.99 13.47 o 4 8 0 453.15 486.62 29.71 o 5 8 0 23.53 42.06 10.00 o 6 8 0 91.28 90.27 15.59 o 7 8 0 2.58 7.03 8.31 o 8 8 0 258.02 281.34 21.19 o 1 9 0 493.61 537.85 47.91 o 2 9 0 291.82 276.30 17.01 o 3 9 0 0.05 19.79 10.88 o 4 9 0 228.71 296.38 27.32 o 5 9 0 78.49 187.35 36.96 o 6 9 0 37.51 21.70 13.71 o 7 9 0 3.72 -0.20 5.24 o 0 10 0 203.77 216.51 18.67 o 1 10 0 91.41 109.16 14.65 o 2 10 0 15.68 13.95 8.29 o 3 10 0 15.13 16.53 9.90 o 4 10 0 71.78 75.95 10.82 o 5 10 0 0.03 4.60 6.11 o 6 10 0 88.87 78.79 11.28 o 1 11 0 6.13 16.52 10.35 o 2 11 0 1.36 0.69 5.74 o 3 11 0 110.48 133.32 14.85 o 4 11 0 18.84 27.27 9.90 o 0 12 0 261.33 273.22 31.29 o 1 12 0 3.61 11.68 6.73 o 2 12 0 2.58 -7.82 10.29 o 1 0 1 2754.87 2502.31 27.63 o 2 0 1 8765.52 8522.47 108.81 o 3 0 1 4473.35 4056.42 43.14 o 4 0 1 182.07 193.87 9.84 o 5 0 1 2483.78 2464.04 45.73 o 6 0 1 45.40 51.71 5.77 o 7 0 1 726.95 713.92 33.52 o 8 0 1 363.51 353.07 25.20 o 9 0 1 14.61 35.45 12.22 o 10 0 1 0.84 5.33 6.99 o -10 1 1 19.61 17.45 7.09 o -9 1 1 52.80 67.50 17.17 o -8 1 1 2094.88 2172.96 106.39 o -7 1 1 335.61 338.58 21.84 o -6 1 1 427.99 456.94 13.73 o -5 1 1 632.87 621.69 12.93 o -4 1 1 1836.99 1848.85 23.77 o -3 1 1 588.93 593.01 9.64 o -2 1 1 9230.92 9079.76 141.80 o -1 1 1 25521.20 26437.96 625.63 o 0 1 1 285.58 286.95 4.55 o 1 1 1 25608.64 27198.10 523.24 o 2 1 1 9225.96 8603.14 249.97 o 3 1 1 596.36 591.22 10.33 o 4 1 1 1824.85 1848.41 36.18 o 5 1 1 638.89 622.23 16.64 o 6 1 1 427.86 484.01 21.95 o 7 1 1 334.62 410.35 28.83 o 8 1 1 2104.49 2050.62 100.32 o 9 1 1 51.36 54.18 11.09 o 10 1 1 19.51 27.70 9.30 o -10 2 1 46.36 38.15 8.27 o -9 2 1 559.12 606.66 57.60 o -8 2 1 1943.97 1916.70 96.11 o -7 2 1 568.99 551.06 29.97 o -6 2 1 274.29 288.99 20.88 o -5 2 1 218.72 245.65 7.54 o -4 2 1 229.80 263.04 5.76 o -3 2 1 242.96 238.24 4.33 o -2 2 1 3267.55 3129.06 33.06 o -1 2 1 3229.12 2957.33 30.66 o 0 2 1 58.63 85.52 3.29 o 1 2 1 3235.38 2860.11 28.65 o 2 2 1 3262.30 3071.53 28.59 o 3 2 1 240.49 243.14 4.11 o 4 2 1 234.11 269.48 6.30 o 5 2 1 215.86 241.04 8.52 o 6 2 1 274.71 302.69 21.54 o 7 2 1 568.03 607.83 50.01 o 8 2 1 1937.96 1957.17 123.20 o 9 2 1 550.96 559.33 39.68 o 10 2 1 47.54 31.56 12.39 o -10 3 1 126.90 104.21 18.66 o -9 3 1 162.54 174.69 29.15 o -8 3 1 492.03 455.50 34.99 o -7 3 1 374.18 387.38 23.76 o -6 3 1 732.60 758.50 33.14 o -5 3 1 954.10 1002.53 22.36 o -4 3 1 17.72 21.04 2.17 o -3 3 1 233.30 246.39 9.72 o -2 3 1 4210.75 4118.38 54.93 o -1 3 1 10831.52 10856.95 181.94 o 0 3 1 9.30 21.51 1.91 o 1 3 1 10841.21 10614.07 157.16 o 2 3 1 4192.90 4190.06 45.49 o 3 3 1 234.02 255.68 6.84 o 4 3 1 17.61 21.41 2.36 o 5 3 1 956.39 1021.41 18.76 o 6 3 1 730.12 753.98 40.74 o 7 3 1 372.07 404.77 26.10 o 8 3 1 493.53 462.75 29.63 o 9 3 1 160.35 112.57 12.75 o 10 3 1 126.76 173.61 17.22 o -10 4 1 23.01 9.90 12.47 o -9 4 1 66.03 62.54 21.43 o -8 4 1 546.57 523.39 26.28 o -7 4 1 1298.55 1451.06 58.92 o -6 4 1 892.07 918.14 51.70 o -5 4 1 3.03 2.18 2.63 o -4 4 1 272.94 293.57 8.29 o -3 4 1 474.50 446.73 6.85 o -2 4 1 2199.63 2306.24 41.81 o -1 4 1 1073.24 1051.51 18.87 o 0 4 1 239.11 239.30 5.18 o 1 4 1 1079.94 1027.33 21.39 o 2 4 1 2213.73 2287.87 28.54 o 3 4 1 471.79 474.87 7.61 o 4 4 1 270.18 272.66 6.81 o 5 4 1 3.25 11.72 3.24 o 6 4 1 891.55 870.34 27.78 o 7 4 1 1290.75 1271.77 59.30 o 8 4 1 553.29 560.18 49.64 o 9 4 1 65.93 94.65 31.42 o 10 4 1 23.16 17.97 10.84 o -9 5 1 90.78 142.90 30.88 o -8 5 1 13.72 13.70 7.29 o -7 5 1 42.38 33.71 8.97 o -6 5 1 350.02 341.43 23.45 o -5 5 1 1885.56 1799.11 55.01 o -4 5 1 613.96 581.40 19.78 o -3 5 1 996.74 955.05 23.22 o -2 5 1 1160.68 1226.80 24.15 o -1 5 1 920.17 978.68 25.14 o 0 5 1 126.79 168.72 5.06 o 1 5 1 923.29 922.99 16.59 o 2 5 1 1157.04 1224.99 22.55 o 3 5 1 999.94 1004.94 24.19 o 4 5 1 614.28 560.74 14.85 o 5 5 1 1888.00 1922.94 96.13 o 6 5 1 350.79 350.93 19.31 o 7 5 1 42.84 50.02 10.98 o 8 5 1 13.53 37.84 10.27 o 9 5 1 90.23 83.95 31.37 o -9 6 1 78.47 72.25 12.67 o -8 6 1 81.51 115.00 19.40 o -7 6 1 429.32 533.60 116.83 o -6 6 1 515.38 538.97 31.69 o -5 6 1 91.92 107.85 10.66 o -4 6 1 766.25 791.57 28.16 o -3 6 1 1106.87 1068.23 38.25 o -2 6 1 432.51 481.54 12.56 o -1 6 1 1642.73 1710.99 30.23 o 0 6 1 146.85 167.06 5.79 o 1 6 1 1646.87 1699.30 30.80 o 2 6 1 427.48 464.70 12.05 o 3 6 1 1114.58 1067.93 36.83 o 4 6 1 764.46 769.25 26.78 o 5 6 1 91.92 96.30 12.22 o 6 6 1 515.87 594.61 51.32 o 7 6 1 434.63 517.54 73.99 o 8 6 1 80.92 99.27 18.71 o 9 6 1 80.17 87.69 23.56 o -8 7 1 11.57 11.08 14.84 o -7 7 1 384.51 443.80 38.33 o -6 7 1 81.93 108.57 34.14 o -5 7 1 718.25 794.12 37.31 o -4 7 1 24.74 39.68 9.80 o -3 7 1 246.91 448.76 115.99 o -2 7 1 795.55 865.15 68.45 o -1 7 1 131.73 139.52 13.73 o 0 7 1 3288.11 3362.85 86.25 o 1 7 1 131.14 146.39 9.45 o 2 7 1 789.81 769.86 29.27 o 3 7 1 247.86 262.30 18.20 o 4 7 1 24.11 37.57 11.51 o 5 7 1 723.06 657.15 35.18 o 6 7 1 81.04 78.87 12.20 o 7 7 1 387.25 412.71 37.14 o 8 7 1 11.76 11.68 8.71 o -8 8 1 97.04 86.21 12.47 o -7 8 1 53.86 86.49 26.72 o -6 8 1 56.88 69.00 24.49 o -5 8 1 213.90 260.58 40.19 o -4 8 1 2.27 1.90 5.98 o -3 8 1 1889.67 1967.58 79.04 o -2 8 1 78.72 80.76 10.19 o -1 8 1 211.70 208.27 24.73 o 0 8 1 1222.02 1521.57 139.75 o 1 8 1 211.42 215.47 19.82 o 2 8 1 77.38 65.20 9.53 o 3 8 1 1889.28 1869.46 61.10 o 4 8 1 2.53 -7.33 7.33 o 5 8 1 213.30 261.60 23.66 o 6 8 1 58.36 67.76 10.84 o 7 8 1 53.15 47.70 12.77 o 8 8 1 100.63 84.03 12.27 o -7 9 1 279.96 353.95 40.11 o -6 9 1 19.63 6.74 5.27 o -5 9 1 320.21 329.79 26.84 o -4 9 1 106.71 151.58 25.63 o -3 9 1 194.14 251.86 54.42 o -2 9 1 361.35 410.08 84.14 o -1 9 1 263.70 378.75 47.01 o 0 9 1 2171.21 2342.77 95.28 o 1 9 1 263.04 336.77 29.97 o 2 9 1 360.07 397.11 30.35 o 3 9 1 190.31 195.51 23.66 o 4 9 1 104.99 159.40 15.65 o 5 9 1 325.34 346.53 27.46 o 6 9 1 18.86 13.84 7.60 o 7 9 1 277.39 339.98 23.47 o -6 10 1 89.68 132.63 13.96 o -5 10 1 9.40 7.66 5.39 o -4 10 1 130.38 104.52 14.43 o -3 10 1 29.01 27.95 9.77 o -2 10 1 473.32 466.67 61.12 o -1 10 1 9.95 35.61 13.73 o 0 10 1 152.48 146.01 12.82 o 1 10 1 10.02 15.15 5.67 o 2 10 1 473.74 434.86 84.25 o 3 10 1 28.31 32.85 11.28 o 4 10 1 131.87 161.08 19.30 o 5 10 1 9.96 -0.69 4.33 o 6 10 1 89.87 67.60 10.19 o -4 11 1 41.19 18.92 7.08 o -3 11 1 124.26 110.86 14.25 o -2 11 1 228.97 245.42 33.02 o -1 11 1 222.84 221.10 12.90 o 0 11 1 44.84 45.07 6.98 o 1 11 1 222.65 203.13 84.85 o 2 11 1 228.78 214.65 19.31 o 3 11 1 123.88 174.86 35.68 o 4 11 1 41.97 39.22 7.62 o -2 12 1 1.48 7.52 6.13 o -1 12 1 36.29 24.54 8.02 o 0 12 1 39.89 22.80 5.27 o 1 12 1 37.37 12.57 11.48 o 2 12 1 1.68 7.72 5.94 o 0 0 2 516.71 473.52 5.26 o 1 0 2 342.13 340.20 4.23 o 2 0 2 6947.10 6713.27 81.97 o 3 0 2 3242.44 3129.78 34.64 o 4 0 2 1615.72 1636.55 35.31 o 5 0 2 564.53 532.75 11.45 o 6 0 2 12.31 26.14 6.40 o 7 0 2 4.92 12.81 8.19 o 8 0 2 40.32 55.57 15.29 o 9 0 2 449.16 454.21 35.98 o 10 0 2 39.29 25.94 9.78 o -10 1 2 76.94 71.68 10.46 o -9 1 2 101.16 108.43 14.83 o -8 1 2 522.00 574.60 47.75 o -7 1 2 256.22 257.46 23.76 o -6 1 2 52.85 49.68 7.00 o -5 1 2 62.53 60.03 7.33 o -4 1 2 223.02 250.99 7.51 o -3 1 2 3463.06 3393.02 40.50 o -2 1 2 1347.15 1190.92 11.65 o -1 1 2 6321.56 5955.22 68.79 o 0 1 2 33508.81 38886.57 924.06 o 1 1 2 6338.64 6076.05 64.62 o 2 1 2 1354.24 1210.36 24.14 o 3 1 2 3457.62 3425.80 49.97 o 4 1 2 219.89 219.30 12.52 o 5 1 2 62.48 69.71 5.09 o 6 1 2 52.46 42.67 9.55 o 7 1 2 258.54 259.14 18.59 o 8 1 2 524.80 570.91 39.32 o 9 1 2 100.19 116.15 37.36 o 10 1 2 76.28 68.82 12.24 o -10 2 2 68.06 45.57 15.03 o -9 2 2 78.25 82.67 13.37 o -8 2 2 56.85 50.85 13.56 o -7 2 2 416.91 413.63 41.72 o -6 2 2 2464.41 2408.47 82.80 o -5 2 2 583.57 586.78 22.30 o -4 2 2 423.32 416.45 8.07 o -3 2 2 4424.58 4274.49 62.22 o -2 2 2 2736.38 2820.89 35.92 o -1 2 2 12672.90 12657.50 215.47 o 0 2 2 5169.69 5075.19 60.36 o 1 2 2 12663.30 12469.45 177.44 o 2 2 2 2741.04 2830.78 29.15 o 3 2 2 4420.92 4289.29 51.32 o 4 2 2 421.24 433.46 10.18 o 5 2 2 585.42 581.13 13.47 o 6 2 2 2453.15 2385.80 111.24 o 7 2 2 416.77 414.86 24.75 o 8 2 2 56.16 50.64 13.09 o 9 2 2 78.72 86.41 12.86 o 10 2 2 67.71 82.28 15.59 o -10 3 2 64.95 66.82 21.04 o -9 3 2 89.03 79.17 13.20 o -8 3 2 243.74 313.65 24.42 o -7 3 2 60.66 56.77 9.09 o -6 3 2 4041.45 4077.07 123.36 o -5 3 2 1534.96 1621.15 26.72 o -4 3 2 2044.81 2044.38 29.39 o -3 3 2 4869.05 4908.72 66.15 o -2 3 2 141.14 162.31 5.83 o -1 3 2 388.38 345.86 3.98 o 0 3 2 12296.25 12055.75 208.85 o 1 3 2 384.33 328.84 5.98 o 2 3 2 139.78 155.32 3.78 o 3 3 2 4863.83 4886.91 56.64 o 4 3 2 2030.56 2100.48 33.35 o 5 3 2 1533.56 1611.30 26.25 o 6 3 2 4034.05 4039.84 132.20 o 7 3 2 57.94 59.24 10.60 o 8 3 2 243.35 391.55 135.97 o 9 3 2 89.58 89.28 27.07 o 10 3 2 65.55 86.27 17.12 o -10 4 2 203.89 274.36 21.88 o -9 4 2 432.10 424.62 24.73 o -8 4 2 10.10 13.60 6.40 o -7 4 2 297.81 360.18 21.47 o -6 4 2 367.97 337.07 15.47 o -5 4 2 100.01 0.77 3.69 o -4 4 2 434.28 427.58 11.33 o -3 4 2 195.20 206.91 11.59 o -2 4 2 2129.69 2172.01 34.53 o -1 4 2 649.59 652.30 9.61 o 0 4 2 317.06 393.04 8.33 o 1 4 2 648.21 610.31 18.07 o 2 4 2 2119.55 2164.12 20.92 o 3 4 2 195.25 209.81 6.12 o 4 4 2 429.60 438.77 10.91 o 5 4 2 99.61 106.94 17.67 o 6 4 2 368.18 384.47 37.29 o 7 4 2 293.83 342.96 23.64 o 8 4 2 8.92 13.00 10.22 o 9 4 2 432.46 451.32 27.36 o 10 4 2 207.52 224.42 32.48 o -9 5 2 23.92 12.37 6.35 o -8 5 2 180.27 160.90 34.80 o -7 5 2 212.02 220.87 19.72 o -6 5 2 1516.75 1341.76 99.55 o -5 5 2 1675.63 1638.59 51.03 o -4 5 2 418.16 417.70 13.87 o -3 5 2 466.00 481.94 20.38 o -2 5 2 1452.50 1477.63 23.78 o -1 5 2 876.40 912.55 14.40 o 0 5 2 532.44 589.15 11.30 o 1 5 2 867.29 933.27 16.51 o 2 5 2 1448.31 1515.37 22.77 o 3 5 2 459.78 482.14 11.50 o 4 5 2 415.25 417.46 25.71 o 5 5 2 1675.06 1691.83 44.46 o 6 5 2 1518.76 1258.97 180.58 o 7 5 2 214.16 206.03 19.42 o 8 5 2 175.90 210.53 23.45 o 9 5 2 23.67 19.93 14.00 o -9 6 2 80.16 71.16 12.87 o -8 6 2 542.58 558.68 44.98 o -7 6 2 45.23 58.64 19.50 o -6 6 2 168.24 176.10 44.35 o -5 6 2 184.69 213.66 16.76 o -4 6 2 14.53 15.76 7.19 o -3 6 2 279.10 310.64 13.05 o -2 6 2 705.91 752.11 27.26 o -1 6 2 2169.10 2243.53 38.91 o 0 6 2 312.64 322.23 10.80 o 1 6 2 2176.15 2312.74 39.35 o 2 6 2 711.10 712.72 17.86 o 3 6 2 282.22 288.70 14.45 o 4 6 2 14.38 17.92 5.94 o 5 6 2 182.88 208.41 18.14 o 6 6 2 161.38 223.51 29.60 o 7 6 2 44.43 36.91 25.43 o 8 6 2 542.83 587.26 45.97 o 9 6 2 79.41 80.86 13.56 o -8 7 2 5.24 2.08 11.87 o -7 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