#------------------------------------------------------------------------------ #$Date: 2009-09-11 11:49:26 +0300 (Fri, 11 Sep 2009) $ #$Revision: 819 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2221978.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_2221978_Fobs loop_ _publ_author_name 'Chen, Zhu' 'Li, Xue-Gang' 'Xie, Yong-Sheng' 'Ye, Xiao-Li' _publ_section_title ; 9-O-Butylberberrubinium bromide ; _journal_coeditor_code CV2550 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1370 _journal_volume 65 _journal_year 2009 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 92.983 _cell_angle_gamma 90.000 _cell_length_a 9.7156 _cell_length_b 7.6234 _cell_length_c 27.4432 _exptl_crystal_F_000 944.00 _reflns_d_resolution_high 0.8394 _[local]_cod_data_source_file cv2550Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 1 in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 234.86 _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+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -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 20265.87 21582.50 484.84 o 4 0 0 1152.68 1058.45 62.68 o 6 0 0 843.23 925.87 74.71 o 8 0 0 2441.43 2496.20 135.92 o 10 0 0 58.55 89.14 27.14 o 1 1 0 481.33 503.24 17.98 o 2 1 0 957.97 903.03 21.97 o 3 1 0 3410.74 3416.77 47.49 o 4 1 0 5637.84 5213.79 78.96 o 5 1 0 1364.02 1276.86 36.84 o 6 1 0 301.12 252.11 22.80 o 7 1 0 570.17 554.27 28.57 o 8 1 0 31.83 53.32 16.62 o 9 1 0 32.58 16.26 19.75 o 10 1 0 474.28 497.41 117.51 o 11 1 0 217.05 207.10 35.85 o 0 2 0 3467.27 3820.84 79.33 o 1 2 0 55157.89 61844.09 665.09 o 2 2 0 1350.84 1206.40 29.45 o 3 2 0 39.66 30.30 12.94 o 4 2 0 672.93 917.42 40.32 o 5 2 0 142.79 201.06 23.36 o 6 2 0 2.89 30.28 13.80 o 7 2 0 1182.13 1273.19 56.17 o 8 2 0 151.44 127.38 39.78 o 9 2 0 172.81 175.11 70.93 o 10 2 0 7.22 3.11 38.07 o 11 2 0 54.76 65.55 46.72 o 1 3 0 304.35 248.95 17.79 o 2 3 0 573.97 723.42 26.18 o 3 3 0 2733.50 2391.51 85.08 o 4 3 0 1038.94 973.74 30.20 o 5 3 0 2796.08 2610.55 53.09 o 6 3 0 15.66 4.36 19.00 o 7 3 0 27.48 58.67 33.18 o 8 3 0 0.45 21.35 35.46 o 9 3 0 51.92 56.34 41.51 o 10 3 0 77.69 46.11 41.68 o 0 4 0 1347.34 1124.45 88.62 o 1 4 0 1503.25 1241.61 37.93 o 2 4 0 147.18 279.36 22.19 o 3 4 0 320.05 334.45 24.04 o 4 4 0 296.72 291.75 25.76 o 5 4 0 119.01 97.37 26.96 o 6 4 0 142.90 119.90 28.86 o 7 4 0 579.20 536.40 63.59 o 8 4 0 260.47 249.20 54.43 o 9 4 0 244.79 284.67 59.65 o 10 4 0 44.31 36.71 47.79 o 1 5 0 42.77 79.75 19.31 o 2 5 0 292.61 298.92 25.54 o 3 5 0 1.08 16.48 27.53 o 4 5 0 941.78 938.35 55.41 o 5 5 0 10.00 6.79 25.31 o 6 5 0 557.44 510.24 99.80 o 7 5 0 20.12 23.18 38.58 o 8 5 0 32.77 17.22 50.48 o 9 5 0 0.16 -14.42 53.79 o 0 6 0 753.31 909.65 257.15 o 1 6 0 82.58 91.12 30.97 o 2 6 0 951.42 929.31 55.50 o 3 6 0 23.86 58.11 28.78 o 4 6 0 15.90 34.79 29.10 o 5 6 0 20.38 53.06 30.85 o 6 6 0 96.80 40.54 40.97 o 7 6 0 48.44 71.13 44.60 o 8 6 0 144.92 129.75 54.16 o 1 7 0 109.43 48.89 32.39 o 2 7 0 17.71 -29.60 29.51 o 3 7 0 120.13 148.50 37.74 o 4 7 0 21.12 35.81 33.60 o 5 7 0 35.43 22.13 39.86 o 6 7 0 2.42 39.32 44.50 o 7 7 0 10.46 74.20 45.34 o 0 8 0 0.02 -93.71 62.47 o 1 8 0 157.65 135.03 57.47 o 2 8 0 2.05 -38.22 43.87 o 3 8 0 91.39 103.39 40.68 o 4 8 0 4.04 4.06 45.78 o 5 8 0 3.84 15.50 44.64 o 1 9 0 0.66 0.06 55.12 o -9 0 1 101.93 170.89 40.69 o -7 0 1 250.68 291.90 55.76 o -5 0 1 14491.79 14661.03 377.50 o -3 0 1 33583.05 35939.91 800.27 o -1 0 1 16020.08 16916.88 374.94 o 1 0 1 66.12 84.93 11.91 o 3 0 1 9088.09 8677.95 225.35 o 5 0 1 25957.87 26218.30 627.54 o 7 0 1 1582.92 1602.24 101.72 o 9 0 1 642.56 582.13 55.13 o 11 0 1 30.57 11.10 45.10 o -11 1 1 25.14 26.55 38.95 o -10 1 1 66.25 38.13 37.30 o -9 1 1 376.42 329.11 37.14 o -8 1 1 196.69 193.30 22.32 o -7 1 1 2401.86 2340.48 52.03 o -6 1 1 230.93 239.45 18.96 o -5 1 1 228.46 199.94 18.41 o -4 1 1 224.28 236.75 14.26 o -3 1 1 161.62 200.97 10.88 o -2 1 1 1619.42 1659.05 28.06 o -1 1 1 549.09 561.65 30.63 o 0 1 1 1617.38 1683.93 36.48 o 1 1 1 1375.56 1783.36 42.14 o 2 1 1 782.51 826.52 22.03 o 3 1 1 7174.86 6768.36 108.73 o 4 1 1 1395.26 1413.91 40.46 o 5 1 1 815.74 792.78 44.18 o 6 1 1 78.23 121.45 19.52 o 7 1 1 377.59 369.33 29.03 o 8 1 1 776.43 764.02 41.50 o 9 1 1 532.85 542.80 38.90 o 10 1 1 57.09 114.05 50.82 o 11 1 1 172.97 183.26 39.03 o -11 2 1 37.75 107.80 68.68 o -10 2 1 264.53 430.73 63.57 o -9 2 1 7.52 32.77 36.35 o -8 2 1 11.93 17.70 32.24 o -7 2 1 78.18 53.88 17.71 o -6 2 1 675.19 727.07 69.08 o -5 2 1 315.11 279.11 36.27 o -4 2 1 17413.83 17869.91 233.91 o -3 2 1 17.88 9.23 11.92 o -2 2 1 4178.86 4362.67 64.88 o -1 2 1 6378.56 5907.94 79.00 o 0 2 1 1463.52 1147.95 26.01 o 1 2 1 23295.54 23515.20 266.19 o 2 2 1 103.80 191.19 19.73 o 3 2 1 60.88 30.78 10.79 o 4 2 1 6875.34 6872.62 90.59 o 5 2 1 510.95 597.49 27.28 o 6 2 1 4842.94 5009.82 90.22 o 7 2 1 173.53 186.95 29.74 o 8 2 1 1631.32 1500.98 66.95 o 9 2 1 240.74 178.78 86.46 o 10 2 1 82.67 97.95 45.43 o 11 2 1 4.02 7.28 41.86 o -10 3 1 68.95 37.11 44.27 o -9 3 1 2.31 28.39 38.82 o -8 3 1 994.31 870.60 83.97 o -7 3 1 129.08 203.34 48.55 o -6 3 1 1027.03 1136.43 69.63 o -5 3 1 269.86 229.08 19.48 o -4 3 1 1716.20 1517.90 36.69 o -3 3 1 1.85 47.62 15.35 o -2 3 1 300.11 334.58 18.83 o -1 3 1 784.46 927.17 27.32 o 0 3 1 4668.05 4484.73 70.39 o 1 3 1 1978.85 1791.31 40.02 o 2 3 1 4006.56 3951.93 67.61 o 3 3 1 26.04 39.81 24.03 o 4 3 1 1063.26 892.15 35.03 o 5 3 1 5.59 47.26 16.96 o 6 3 1 26.40 6.61 21.53 o 7 3 1 17.55 10.02 40.83 o 8 3 1 431.40 424.54 59.60 o 9 3 1 6.96 2.63 34.30 o 10 3 1 297.17 343.50 62.99 o -10 4 1 27.64 40.19 56.95 o -9 4 1 45.44 41.18 67.06 o -8 4 1 26.60 -1.01 32.64 o -7 4 1 50.52 4.97 33.74 o -6 4 1 115.85 117.08 36.82 o -5 4 1 442.14 372.20 43.48 o -4 4 1 725.94 681.15 43.71 o -3 4 1 2970.24 2862.05 89.36 o -2 4 1 1270.73 1239.74 37.47 o -1 4 1 2023.72 2064.11 48.58 o 0 4 1 930.46 871.46 33.39 o 1 4 1 322.06 365.45 24.19 o 2 4 1 34.53 61.71 24.12 o 3 4 1 134.50 116.15 18.42 o 4 4 1 780.65 780.63 35.81 o 5 4 1 823.57 959.17 53.68 o 6 4 1 696.55 601.79 47.43 o 7 4 1 794.26 838.55 78.51 o 8 4 1 59.52 -2.22 38.91 o 9 4 1 149.82 94.49 93.97 o 10 4 1 0.38 -15.62 48.20 o -9 5 1 13.86 -29.72 47.47 o -8 5 1 25.99 7.69 39.07 o -7 5 1 244.95 165.30 47.63 o -6 5 1 4.47 -32.80 31.07 o -5 5 1 539.17 607.33 49.42 o -4 5 1 7.51 64.08 26.68 o -3 5 1 405.01 385.80 37.91 o -2 5 1 49.81 26.47 16.32 o -1 5 1 979.29 939.14 56.98 o 0 5 1 23.73 58.72 22.76 o 1 5 1 1284.49 1253.01 43.10 o 2 5 1 192.94 181.00 26.04 o 3 5 1 583.59 585.79 33.85 o 4 5 1 15.31 63.88 34.28 o 5 5 1 2.72 -16.83 23.36 o 6 5 1 30.38 30.48 38.61 o 7 5 1 155.80 204.15 48.94 o 8 5 1 71.64 100.05 46.08 o 9 5 1 138.53 206.47 60.24 o -8 6 1 2.75 44.27 43.29 o -7 6 1 22.30 0.77 70.73 o -6 6 1 26.16 -0.93 45.70 o -5 6 1 348.35 301.52 68.22 o -4 6 1 116.14 128.06 34.05 o -3 6 1 387.60 370.16 42.41 o -2 6 1 27.36 47.79 32.27 o -1 6 1 510.34 537.11 43.07 o 0 6 1 40.64 47.23 20.45 o 1 6 1 3.23 32.23 19.13 o 2 6 1 8.04 48.79 27.12 o 3 6 1 255.23 221.19 41.24 o 4 6 1 69.03 47.69 29.45 o 5 6 1 401.02 337.73 56.86 o 6 6 1 67.14 63.77 35.53 o 7 6 1 275.34 218.61 53.36 o 8 6 1 2.93 -11.22 76.57 o -7 7 1 80.57 47.83 47.49 o -6 7 1 180.64 82.30 82.01 o -5 7 1 69.19 133.39 48.54 o -4 7 1 157.31 134.28 39.18 o -3 7 1 4.71 -20.55 29.68 o -2 7 1 50.08 -39.84 27.61 o -1 7 1 12.62 21.96 31.44 o 0 7 1 153.85 169.03 38.04 o 1 7 1 46.78 77.41 32.73 o 2 7 1 163.43 102.94 34.81 o 3 7 1 10.13 2.76 30.38 o 4 7 1 11.65 10.99 53.29 o 5 7 1 7.08 49.90 36.31 o 6 7 1 17.37 -29.04 40.81 o 7 7 1 3.75 6.63 48.16 o -5 8 1 3.35 62.11 47.77 o -4 8 1 29.48 46.70 45.80 o -3 8 1 0.16 10.92 37.95 o -2 8 1 92.46 115.31 45.75 o -1 8 1 1.96 -60.87 43.79 o 0 8 1 28.11 48.61 49.33 o 1 8 1 16.80 6.35 48.07 o 2 8 1 0.32 -15.50 48.24 o 3 8 1 0.22 33.12 36.95 o 4 8 1 50.22 114.05 48.53 o 5 8 1 10.53 47.53 45.27 o -1 9 1 10.04 -18.02 54.17 o 0 9 1 12.79 -24.92 57.31 o 1 9 1 6.86 -60.41 77.11 o -10 0 2 33.77 36.49 27.55 o -8 0 2 493.60 612.91 53.81 o -6 0 2 1713.49 1430.58 87.32 o -4 0 2 5487.22 5297.75 160.13 o -2 0 2 298.96 282.53 23.94 o 0 0 2 9927.58 9575.00 220.50 o 2 0 2 18030.22 17786.11 408.74 o 4 0 2 626.90 854.45 57.28 o 6 0 2 445.56 452.48 57.59 o 8 0 2 7.07 25.80 25.31 o 10 0 2 68.63 78.39 32.33 o -11 1 2 102.64 162.52 49.64 o -10 1 2 786.88 928.51 77.68 o -9 1 2 804.35 717.93 50.84 o -8 1 2 964.28 1041.29 56.10 o -7 1 2 329.17 365.01 24.80 o -6 1 2 164.11 179.84 38.56 o -5 1 2 526.73 602.92 26.71 o -4 1 2 1230.77 1231.89 41.86 o -3 1 2 169.54 176.33 12.48 o -2 1 2 9576.13 9471.45 316.11 o -1 1 2 6937.67 7230.87 180.88 o 0 1 2 1282.82 1342.51 31.68 o 1 1 2 396.40 473.03 27.68 o 2 1 2 11.80 17.98 7.64 o 3 1 2 238.98 199.17 54.89 o 4 1 2 28.07 13.93 11.75 o 5 1 2 2812.02 2823.22 67.42 o 6 1 2 2753.08 2571.80 68.52 o 7 1 2 88.76 84.22 22.73 o 8 1 2 769.64 769.72 58.53 o 9 1 2 113.18 138.34 28.09 o 10 1 2 27.78 25.41 24.49 o 11 1 2 0.49 13.35 29.95 o -11 2 2 48.57 63.03 44.01 o -10 2 2 38.80 -19.19 33.28 o -9 2 2 1.19 -18.41 30.86 o -8 2 2 55.22 101.08 38.70 o -7 2 2 1626.38 1676.06 53.16 o -6 2 2 1227.56 1291.88 41.99 o -5 2 2 2244.22 1835.49 45.48 o -4 2 2 7071.13 7323.58 105.26 o -3 2 2 1992.89 1838.25 34.48 o -2 2 2 7.20 41.11 8.78 o -1 2 2 635.48 545.98 24.91 o 0 2 2 35254.85 38155.52 416.93 o 1 2 2 46456.87 46258.59 504.56 o 2 2 2 1115.76 945.95 28.34 o 3 2 2 6411.00 5976.50 92.06 o 4 2 2 2065.62 2066.73 49.49 o 5 2 2 323.81 278.16 26.50 o 6 2 2 811.38 884.01 35.58 o 7 2 2 36.58 49.67 22.56 o 8 2 2 206.93 160.22 42.53 o 9 2 2 427.79 459.25 63.24 o 10 2 2 24.85 72.12 44.23 o 11 2 2 121.31 239.97 90.63 o -10 3 2 5.67 -21.55 35.07 o -9 3 2 740.78 669.60 73.32 o -8 3 2 54.67 45.86 37.03 o -7 3 2 412.41 425.37 64.05 o -6 3 2 152.76 107.54 43.65 o -5 3 2 204.12 216.17 20.67 o -4 3 2 216.64 237.82 18.48 o -3 3 2 3271.87 3133.91 50.41 o -2 3 2 206.70 324.27 17.94 o -1 3 2 4228.90 3893.62 63.11 o 0 3 2 923.07 924.45 27.83 o 1 3 2 1932.95 2099.24 44.55 o 2 3 2 243.48 359.00 21.52 o 3 3 2 248.68 195.29 27.90 o 4 3 2 229.47 273.61 24.11 o 5 3 2 814.64 810.24 38.05 o 6 3 2 695.05 761.98 46.59 o 7 3 2 1348.73 1286.82 80.71 o 8 3 2 63.80 20.31 47.89 o 9 3 2 318.60 275.21 57.51 o 10 3 2 9.14 17.12 39.85 o -10 4 2 2.00 20.30 40.33 o -9 4 2 1.19 32.58 41.95 o -8 4 2 9.19 -33.51 50.06 o -7 4 2 479.34 393.39 69.89 o -6 4 2 848.60 846.00 89.97 o -5 4 2 942.47 1020.05 53.22 o -4 4 2 753.85 789.61 45.55 o -3 4 2 1595.97 1907.19 87.63 o -2 4 2 2.86 14.79 12.99 o -1 4 2 440.37 602.48 28.04 o 0 4 2 1573.11 1555.15 42.25 o 1 4 2 1986.61 2281.56 52.74 o 2 4 2 8420.97 7610.17 116.67 o 3 4 2 809.30 753.43 33.54 o 4 4 2 1535.06 1401.64 65.62 o 5 4 2 509.91 553.85 44.09 o 6 4 2 88.03 92.69 27.88 o 7 4 2 52.66 47.07 45.07 o 8 4 2 63.77 80.13 44.38 o 9 4 2 3.83 2.86 51.79 o 10 4 2 218.88 325.93 64.75 o -9 5 2 29.44 83.65 50.31 o -8 5 2 249.26 273.58 57.87 o -7 5 2 35.80 6.16 36.10 o -6 5 2 160.65 221.22 46.39 o -5 5 2 30.08 14.09 23.64 o -4 5 2 223.94 288.70 47.24 o -3 5 2 3.39 23.80 22.61 o -2 5 2 890.71 816.65 38.77 o -1 5 2 3.74 -16.24 14.81 o 0 5 2 1898.36 1974.41 52.97 o 1 5 2 468.48 466.94 30.14 o 2 5 2 691.82 818.49 39.55 o 3 5 2 129.81 144.28 22.74 o 4 5 2 81.40 117.11 30.26 o 5 5 2 6.34 40.84 27.79 o 6 5 2 300.81 271.05 40.81 o 7 5 2 45.15 5.00 76.23 o 8 5 2 140.58 91.95 53.68 o 9 5 2 2.74 47.84 47.75 o -8 6 2 39.22 -16.26 66.32 o -7 6 2 17.83 32.80 41.69 o -6 6 2 297.02 320.10 72.96 o -5 6 2 38.04 0.70 36.92 o -4 6 2 212.60 240.59 43.66 o -3 6 2 0.76 7.95 26.73 o -2 6 2 122.22 97.14 34.13 o -1 6 2 0.06 12.55 28.57 o 0 6 2 195.78 217.33 34.02 o 1 6 2 40.64 8.51 19.77 o 2 6 2 713.57 804.97 51.81 o 3 6 2 218.50 251.98 39.19 o 4 6 2 557.00 470.69 48.85 o 5 6 2 77.25 5.72 38.49 o 6 6 2 15.91 36.76 34.85 o 7 6 2 28.67 28.54 42.19 o 8 6 2 11.70 -0.02 82.15 o -7 7 2 43.37 29.93 49.06 o -6 7 2 22.66 16.54 43.47 o -5 7 2 0.42 -17.09 37.87 o -4 7 2 31.72 114.62 44.77 o -3 7 2 108.88 86.41 33.80 o -2 7 2 45.75 54.08 31.08 o -1 7 2 240.05 227.71 41.44 o 0 7 2 20.26 17.22 30.29 o 1 7 2 108.49 61.74 33.79 o 2 7 2 70.96 35.77 32.11 o 3 7 2 2.54 -7.26 47.04 o 4 7 2 38.79 67.12 35.67 o 5 7 2 23.39 87.79 38.25 o 6 7 2 24.33 -26.29 39.96 o 7 7 2 31.11 -60.86 40.57 o -5 8 2 95.11 123.94 51.75 o -4 8 2 29.58 42.86 47.76 o -3 8 2 5.10 101.18 48.04 o -2 8 2 3.21 6.06 36.10 o -1 8 2 2.38 -35.89 66.83 o 0 8 2 4.98 41.19 51.98 o 1 8 2 132.05 184.43 58.82 o 2 8 2 0.25 92.62 51.53 o 3 8 2 213.05 219.62 46.51 o 4 8 2 2.93 31.95 40.22 o 5 8 2 10.31 -28.61 43.60 o -1 9 2 25.75 75.92 59.93 o 0 9 2 4.99 -77.47 64.13 o 1 9 2 17.14 -32.14 53.64 o -9 0 3 557.41 497.57 43.56 o -7 0 3 2229.91 2487.08 86.51 o -5 0 3 753.15 743.53 57.56 o -3 0 3 1276.63 1411.22 41.85 o -1 0 3 104.52 136.38 13.73 o 1 0 3 122.06 102.03 15.50 o 3 0 3 9980.13 10065.48 246.21 o 5 0 3 22.14 12.58 14.88 o 7 0 3 1719.30 1385.59 72.73 o 9 0 3 3027.42 2799.80 151.06 o 11 0 3 329.39 264.51 59.83 o -11 1 3 143.68 141.68 124.83 o -10 1 3 2.92 -24.57 31.97 o -9 1 3 3.66 23.00 22.47 o -8 1 3 0.96 11.30 15.27 o -7 1 3 270.30 267.61 25.23 o -6 1 3 842.27 818.75 33.64 o -5 1 3 818.11 735.50 37.19 o -4 1 3 7248.65 6919.28 98.18 o -3 1 3 4250.32 4235.83 63.42 o -2 1 3 279.50 395.90 13.43 o -1 1 3 18173.47 16793.38 388.25 o 0 1 3 1125.65 1192.08 30.75 o 1 1 3 1701.24 1543.36 30.03 o 2 1 3 13718.23 13500.93 213.41 o 3 1 3 7406.12 7451.26 147.65 o 4 1 3 574.15 406.00 43.34 o 5 1 3 2288.29 2174.28 74.70 o 6 1 3 1032.98 1123.86 46.04 o 7 1 3 302.23 217.23 61.47 o 8 1 3 65.47 21.99 35.68 o 9 1 3 91.48 99.75 28.55 o 10 1 3 9.00 8.41 22.46 o 11 1 3 77.30 86.38 34.26 o -11 2 3 9.57 71.80 47.58 o -10 2 3 329.92 298.89 98.62 o -9 2 3 76.39 22.53 35.47 o -8 2 3 1130.45 1198.70 123.95 o -7 2 3 119.50 125.95 26.43 o -6 2 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