#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/22/2202256.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_2202256_Fobs loop_ _publ_author_name 'Subramaniam, G.' 'Kam, Toh Seok' 'Ng, Seik Weng' _publ_section_title ; Mersinine A from Kopsia fruticosa ; _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o555 _journal_page_last o557 _journal_volume 59 _journal_year 2003 _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 96.163 _cell_angle_gamma 90.000 _cell_length_a 29.0046 _cell_length_b 8.5430 _cell_length_c 9.3081 _exptl_crystal_F_000 1056.00 _reflns_d_resolution_high 0.7977 _[local]_cod_data_source_file ya6154Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' gs16 in C2' _shelx_refln_list_code 4 _shelx_f_calc_maximum 196.48 _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 4 0 0 36127.97 32622.71 288.90 o 6 0 0 11611.68 10786.60 64.96 o 8 0 0 138.97 131.34 5.85 o 10 0 0 953.62 878.74 18.99 o 12 0 0 11034.49 10488.31 35.52 o 14 0 0 1339.66 1362.12 11.79 o 16 0 0 1443.99 1495.03 25.50 o 18 0 0 490.28 494.22 12.56 o 20 0 0 4.35 -1.39 11.30 o 22 0 0 667.88 722.07 16.82 o 24 0 0 123.04 131.28 15.19 o 26 0 0 1426.66 1388.41 31.37 o 28 0 0 4.96 1.70 18.45 o 30 0 0 680.88 711.31 23.14 o 32 0 0 26.97 12.02 21.79 o 34 0 0 61.81 86.11 31.03 o 1 1 0 5081.21 4726.02 156.36 o 3 1 0 13242.26 12125.05 55.31 o 5 1 0 1504.43 1287.56 11.71 o 7 1 0 5971.64 5517.51 32.00 o 9 1 0 756.44 793.64 9.30 o 11 1 0 4081.71 3703.69 33.76 o 13 1 0 1887.50 1849.78 19.48 o 15 1 0 4129.86 4183.32 29.52 o 17 1 0 2948.27 3064.56 25.92 o 19 1 0 1227.81 1198.06 10.82 o 21 1 0 1889.34 1862.34 22.34 o 23 1 0 1418.76 1387.24 20.10 o 25 1 0 177.43 181.42 11.29 o 27 1 0 932.74 941.26 15.73 o 29 1 0 503.69 499.56 16.22 o 31 1 0 331.88 324.59 16.58 o 33 1 0 275.81 335.38 19.07 o 35 1 0 8.51 36.46 23.31 o 0 2 0 5339.06 5146.95 38.77 o 2 2 0 77.44 64.48 4.59 o 4 2 0 8229.77 7628.87 43.27 o 6 2 0 773.10 775.26 13.60 o 8 2 0 1406.95 1338.84 6.84 o 10 2 0 2810.54 2552.31 28.86 o 12 2 0 1869.07 1849.85 20.19 o 14 2 0 2084.40 2388.29 19.57 o 16 2 0 612.04 628.40 8.23 o 18 2 0 763.29 773.79 10.67 o 20 2 0 271.05 319.13 8.76 o 22 2 0 169.47 173.24 9.33 o 24 2 0 789.46 741.67 20.05 o 26 2 0 336.36 322.09 15.14 o 28 2 0 739.24 768.83 17.68 o 30 2 0 487.92 490.91 17.59 o 32 2 0 200.80 209.13 18.30 o 34 2 0 14.00 8.37 19.93 o 1 3 0 1723.12 1681.50 21.00 o 3 3 0 667.22 640.98 6.49 o 5 3 0 61.06 62.69 3.64 o 7 3 0 6835.84 6554.35 30.30 o 9 3 0 1955.33 1688.91 18.90 o 11 3 0 1403.16 1403.41 9.52 o 13 3 0 1279.57 1353.21 19.24 o 15 3 0 320.70 335.83 7.33 o 17 3 0 79.11 81.79 7.58 o 19 3 0 172.02 172.84 8.45 o 21 3 0 37.29 44.39 8.92 o 23 3 0 180.01 191.71 10.98 o 25 3 0 235.40 231.00 12.80 o 27 3 0 41.03 37.11 13.42 o 29 3 0 76.74 84.74 16.08 o 31 3 0 89.46 78.35 18.17 o 33 3 0 206.05 232.10 20.59 o 0 4 0 5170.26 4972.49 49.74 o 2 4 0 1600.97 1430.80 29.33 o 4 4 0 2409.12 2188.81 16.43 o 6 4 0 2525.56 2513.83 25.56 o 8 4 0 3343.83 3341.21 40.87 o 10 4 0 57.36 56.95 5.98 o 12 4 0 81.41 80.80 6.64 o 14 4 0 275.97 275.33 7.90 o 16 4 0 345.67 361.60 9.49 o 18 4 0 2109.12 2156.90 48.78 o 20 4 0 548.88 557.61 11.06 o 22 4 0 43.97 35.97 10.26 o 24 4 0 605.51 621.30 13.40 o 26 4 0 131.66 141.84 12.72 o 28 4 0 37.21 31.71 15.10 o 30 4 0 132.24 160.25 18.88 o 32 4 0 61.41 56.47 20.27 o 1 5 0 734.40 764.90 22.59 o 3 5 0 994.13 1098.77 37.12 o 5 5 0 311.27 341.15 7.16 o 7 5 0 507.22 554.69 11.54 o 9 5 0 842.28 752.23 9.36 o 11 5 0 296.20 278.86 10.09 o 13 5 0 292.61 293.82 10.54 o 15 5 0 851.44 788.30 23.97 o 17 5 0 1833.92 1743.39 59.23 o 19 5 0 92.02 87.09 12.78 o 21 5 0 141.67 114.97 13.76 o 23 5 0 376.71 375.72 21.70 o 25 5 0 270.50 247.86 16.77 o 27 5 0 40.71 53.70 17.38 o 29 5 0 55.61 86.35 22.55 o 31 5 0 83.49 59.66 28.48 o 0 6 0 1041.38 1020.20 36.60 o 2 6 0 814.64 793.17 73.27 o 4 6 0 90.68 71.51 8.91 o 6 6 0 43.37 49.35 6.61 o 8 6 0 329.89 304.93 8.37 o 10 6 0 689.69 675.02 10.65 o 12 6 0 859.13 854.11 15.62 o 14 6 0 2559.77 2376.64 44.62 o 16 6 0 323.45 328.04 12.56 o 18 6 0 771.30 722.13 17.28 o 20 6 0 45.38 44.51 13.44 o 22 6 0 204.94 194.81 15.42 o 24 6 0 160.82 169.04 16.75 o 26 6 0 88.40 113.90 17.84 o 28 6 0 0.63 -9.79 19.94 o 1 7 0 247.89 232.90 51.71 o 3 7 0 822.98 885.71 125.31 o 5 7 0 166.32 157.57 13.64 o 7 7 0 802.18 770.99 16.38 o 9 7 0 703.76 684.93 16.69 o 11 7 0 306.34 305.77 12.22 o 13 7 0 2447.98 2222.48 58.53 o 15 7 0 479.72 444.32 12.73 o 17 7 0 326.33 282.14 13.10 o 19 7 0 271.07 279.41 17.85 o 21 7 0 48.26 44.88 14.73 o 23 7 0 3.17 21.19 15.78 o 25 7 0 53.47 46.15 26.59 o 27 7 0 332.92 386.28 21.81 o 0 8 0 353.04 385.78 46.79 o 2 8 0 177.67 209.48 46.79 o 4 8 0 106.69 98.14 13.85 o 6 8 0 362.28 357.66 11.99 o 8 8 0 522.34 504.93 17.31 o 10 8 0 412.05 389.49 16.13 o 12 8 0 1593.77 1512.40 48.92 o 14 8 0 782.35 748.51 20.40 o 16 8 0 115.09 116.64 13.88 o 18 8 0 292.32 302.41 16.61 o 20 8 0 1.49 8.62 16.10 o 22 8 0 55.56 55.08 17.44 o 3 9 0 369.82 327.56 48.30 o 5 9 0 260.24 249.18 17.06 o 7 9 0 30.64 31.93 12.52 o 9 9 0 51.87 65.59 14.96 o 11 9 0 169.58 176.81 29.10 o 13 9 0 116.70 129.91 17.43 o 15 9 0 123.42 124.41 18.97 o 17 9 0 45.21 37.03 20.76 o 19 9 0 62.91 54.41 87.26 o 4 10 0 23.25 23.00 15.90 o 6 10 0 129.15 135.82 18.53 o 8 10 0 52.15 58.12 14.85 o 10 10 0 31.15 38.36 16.48 o 12 10 0 9.90 23.71 18.01 o -36 0 1 46.57 150.93 92.39 o -34 0 1 26.91 36.02 27.51 o -32 0 1 2.66 17.98 21.41 o -30 0 1 36.59 69.29 18.07 o -28 0 1 693.36 720.05 32.43 o -26 0 1 1103.82 1085.58 27.54 o -24 0 1 480.27 442.33 15.90 o -22 0 1 1768.54 1761.57 42.75 o -20 0 1 1730.28 1575.27 31.77 o -18 0 1 2058.90 2016.17 18.63 o -16 0 1 303.33 281.76 9.60 o -14 0 1 939.64 950.29 11.07 o -12 0 1 586.51 644.62 12.52 o -10 0 1 1722.12 1742.23 32.24 o -8 0 1 19063.99 17459.29 66.08 o -6 0 1 27776.19 25466.42 161.44 o -4 0 1 4443.61 4230.50 79.74 o -2 0 1 1136.24 993.41 19.19 o 0 0 1 2216.51 1853.49 114.24 o 2 0 1 7506.20 7222.26 78.51 o 4 0 1 14773.39 14065.49 110.75 o 6 0 1 173.30 155.26 5.01 o 8 0 1 5352.30 5417.00 75.75 o 10 0 1 3774.98 3714.35 24.60 o 12 0 1 4611.33 4756.05 25.38 o 14 0 1 2.66 2.69 8.43 o 16 0 1 1060.09 1148.80 13.56 o 18 0 1 2087.39 2222.65 27.29 o 20 0 1 7.30 -1.81 11.91 o 22 0 1 877.08 930.43 18.87 o 24 0 1 184.25 215.53 14.80 o 26 0 1 41.88 39.31 23.28 o 28 0 1 13.02 11.15 16.54 o 30 0 1 1222.48 1255.43 31.90 o 32 0 1 163.17 129.70 22.43 o 34 0 1 93.89 76.78 39.87 o -35 1 1 24.22 15.37 19.61 o -33 1 1 302.44 307.91 24.79 o -31 1 1 23.45 22.78 16.10 o -29 1 1 87.69 70.37 14.70 o -27 1 1 1458.97 1513.14 26.28 o -25 1 1 63.32 66.65 11.35 o -23 1 1 500.96 460.64 11.13 o -21 1 1 706.84 732.32 10.56 o -19 1 1 1760.09 1770.35 14.56 o -17 1 1 195.50 204.23 7.66 o -15 1 1 2431.10 2398.68 14.57 o -13 1 1 873.67 976.47 7.91 o -11 1 1 1499.71 1349.75 10.07 o -9 1 1 2944.69 2661.16 16.04 o -7 1 1 505.00 434.20 7.40 o -5 1 1 5714.11 5039.11 41.74 o -3 1 1 6923.42 6500.03 41.43 o -1 1 1 10801.17 10060.43 80.30 o 1 1 1 22818.84 21468.16 200.57 o 3 1 1 26370.05 25744.85 134.52 o 5 1 1 38605.50 36589.07 199.38 o 7 1 1 18751.08 18607.31 87.36 o 9 1 1 1073.31 1069.99 9.15 o 11 1 1 4932.05 5141.56 32.19 o 13 1 1 2017.90 2083.10 16.37 o 15 1 1 331.57 338.14 6.96 o 17 1 1 157.70 148.04 7.15 o 19 1 1 2298.20 2268.61 17.40 o 21 1 1 2.66 0.57 8.73 o 23 1 1 408.18 408.73 10.81 o 25 1 1 362.58 380.18 11.65 o 27 1 1 28.70 11.78 12.29 o 29 1 1 70.62 60.74 14.18 o 31 1 1 86.84 95.77 15.43 o 33 1 1 174.93 194.75 19.09 o 35 1 1 1.97 -5.37 21.05 o -34 2 1 245.99 246.27 18.89 o -32 2 1 78.16 66.92 17.22 o -30 2 1 78.34 67.57 15.39 o -28 2 1 437.52 404.56 15.50 o -26 2 1 270.08 252.54 13.72 o -24 2 1 608.75 659.59 14.69 o -22 2 1 87.38 92.98 9.88 o -20 2 1 72.16 70.86 8.08 o -18 2 1 468.65 450.39 8.72 o -16 2 1 4.02 -6.54 6.54 o -14 2 1 1799.02 1925.80 17.32 o -12 2 1 2121.92 2196.03 25.33 o -10 2 1 448.57 433.45 5.92 o -8 2 1 447.61 441.25 5.35 o -6 2 1 1769.30 1639.74 14.55 o -4 2 1 9177.98 8589.50 112.40 o -2 2 1 17699.05 16485.46 151.21 o 0 2 1 5111.26 5033.73 62.02 o 2 2 1 11195.47 10675.08 83.24 o 4 2 1 8790.03 9122.05 66.70 o 6 2 1 102.40 113.61 4.21 o 8 2 1 8992.79 8674.96 54.85 o 10 2 1 8453.29 8392.23 66.45 o 12 2 1 493.71 594.07 7.08 o 14 2 1 1161.19 1369.63 14.56 o 16 2 1 381.04 408.95 8.10 o 18 2 1 1797.40 1806.92 21.58 o 20 2 1 694.95 694.99 11.71 o 22 2 1 368.32 380.69 10.88 o 24 2 1 1014.05 1024.90 19.54 o 26 2 1 208.70 199.52 13.02 o 28 2 1 322.92 337.65 14.94 o 30 2 1 210.80 209.11 17.40 o 32 2 1 113.93 130.60 17.69 o 34 2 1 145.30 144.40 21.34 o -33 3 1 51.14 51.36 18.69 o -31 3 1 3.71 14.45 16.07 o -29 3 1 274.65 277.45 16.00 o -27 3 1 1060.52 1010.19 31.90 o -25 3 1 284.52 262.05 13.65 o -23 3 1 54.18 57.98 10.73 o -21 3 1 227.68 236.96 10.39 o -19 3 1 1273.03 1201.89 14.04 o -17 3 1 39.15 32.89 7.70 o -15 3 1 820.95 717.60 13.37 o -13 3 1 303.13 311.85 6.67 o -11 3 1 1706.58 1727.27 22.77 o -9 3 1 2786.14 2609.56 35.28 o -7 3 1 1337.80 1275.80 11.84 o -5 3 1 549.12 550.26 7.36 o -3 3 1 1595.83 1796.24 22.01 o -1 3 1 1099.77 855.89 10.75 o 1 3 1 4163.53 4201.52 63.26 o 3 3 1 5792.21 6037.58 82.15 o 5 3 1 466.11 470.79 6.40 o 7 3 1 5251.19 5425.07 36.70 o 9 3 1 52.84 70.47 4.87 o 11 3 1 1339.59 1389.08 20.46 o 13 3 1 562.92 612.75 7.97 o 15 3 1 686.07 673.07 12.81 o 17 3 1 555.03 545.90 9.32 o 19 3 1 884.37 987.58 17.24 o 21 3 1 531.62 518.05 11.43 o 23 3 1 59.43 65.65 10.38 o 25 3 1 195.43 164.46 12.44 o 27 3 1 1160.19 1173.26 38.44 o 29 3 1 46.84 44.40 14.67 o 31 3 1 145.00 150.56 17.46 o 33 3 1 29.96 47.16 20.40 o -32 4 1 184.42 187.45 19.38 o -30 4 1 341.17 329.62 20.13 o -28 4 1 301.12 274.05 15.26 o -26 4 1 98.44 81.88 11.65 o -24 4 1 395.96 332.06 11.78 o -22 4 1 252.07 223.64 10.75 o -20 4 1 115.82 104.24 9.44 o -18 4 1 617.31 562.28 11.58 o -16 4 1 123.92 117.19 8.08 o -14 4 1 56.85 75.90 7.32 o -12 4 1 397.00 390.10 9.74 o -10 4 1 655.55 688.48 11.49 o -8 4 1 908.42 865.34 10.37 o -6 4 1 52.81 53.56 4.34 o -4 4 1 370.90 403.36 4.70 o -2 4 1 4507.83 4805.08 70.08 o 0 4 1 7282.18 7676.46 101.04 o 2 4 1 3735.51 4028.24 37.87 o 4 4 1 1373.11 1451.46 13.63 o 6 4 1 2553.34 2716.76 32.91 o 8 4 1 1096.53 1117.80 17.95 o 10 4 1 1249.70 1362.12 23.96 o 12 4 1 2164.87 2104.69 30.37 o 14 4 1 444.91 397.49 8.40 o 16 4 1 201.88 214.20 9.47 o 18 4 1 281.74 277.05 11.71 o 20 4 1 26.53 25.41 9.24 o 22 4 1 181.17 176.98 10.34 o 24 4 1 214.63 215.13 11.83 o 26 4 1 275.43 289.61 13.06 o 28 4 1 48.05 37.55 15.10 o 30 4 1 45.01 46.14 19.01 o 32 4 1 124.46 127.65 21.50 o -31 5 1 341.54 384.06 26.28 o -29 5 1 59.80 43.35 22.10 o -27 5 1 60.52 68.07 17.85 o -25 5 1 653.40 677.42 31.63 o -23 5 1 51.22 40.05 14.06 o -21 5 1 663.66 633.50 15.29 o -19 5 1 678.67 649.00 19.43 o -17 5 1 58.07 63.27 10.71 o -15 5 1 302.68 332.23 11.07 o -13 5 1 519.07 472.43 10.12 o -11 5 1 220.89 203.28 9.17 o -9 5 1 269.74 248.79 18.24 o -7 5 1 382.75 397.35 11.11 o -5 5 1 636.06 662.87 6.52 o -3 5 1 501.79 512.99 8.33 o -1 5 1 3309.23 3256.68 61.35 o 1 5 1 2020.91 2325.09 29.71 o 3 5 1 15.90 8.06 4.47 o 5 5 1 2338.60 2405.26 33.80 o 7 5 1 1047.00 1170.43 38.52 o 9 5 1 2.91 6.67 7.48 o 11 5 1 868.57 884.24 22.04 o 13 5 1 585.12 672.96 26.62 o 15 5 1 2605.92 2449.05 49.58 o 17 5 1 1139.56 1140.06 25.80 o 19 5 1 1478.99 1426.33 20.44 o 21 5 1 54.33 53.80 13.22 o 23 5 1 747.56 720.22 17.90 o 25 5 1 528.86 536.72 19.66 o 27 5 1 29.96 47.50 17.44 o 29 5 1 114.65 119.71 25.13 o 31 5 1 66.66 132.47 95.61 o -28 6 1 1.90 14.89 19.68 o -26 6 1 238.69 231.10 17.88 o -24 6 1 104.36 89.77 15.32 o -22 6 1 41.26 35.07 13.55 o -20 6 1 611.09 563.67 20.56 o -18 6 1 394.68 364.26 23.84 o -16 6 1 470.09 434.69 14.13 o -14 6 1 471.28 473.95 11.99 o -12 6 1 875.62 842.15 17.80 o -10 6 1 1500.53 1482.27 20.71 o -8 6 1 79.26 71.51 7.74 o -6 6 1 532.19 542.18 12.15 o -4 6 1 752.57 761.95 24.06 o -2 6 1 732.95 733.64 14.43 o 0 6 1 591.40 586.06 25.53 o 2 6 1 546.79 601.97 24.81 o 4 6 1 1138.63 1092.68 17.62 o 6 6 1 112.54 112.05 7.25 o 8 6 1 45.95 34.80 8.35 o 10 6 1 712.52 670.96 29.16 o 12 6 1 1281.72 1205.75 14.29 o 14 6 1 1547.55 1500.98 16.46 o 16 6 1 107.13 129.17 12.73 o 18 6 1 489.59 445.54 14.66 o 20 6 1 1683.17 1583.18 28.89 o 22 6 1 426.64 380.63 16.71 o 24 6 1 77.25 63.85 16.54 o 26 6 1 301.25 318.86 22.11 o 28 6 1 9.92 10.75 20.73 o -27 7 1 163.15 201.00 21.25 o -25 7 1 85.44 85.41 17.95 o -23 7 1 33.91 44.41 22.02 o -21 7 1 84.84 100.48 14.51 o -19 7 1 317.86 312.78 14.28 o -17 7 1 69.95 66.13 12.13 o -15 7 1 135.02 119.03 11.66 o -13 7 1 1600.79 1399.86 16.96 o -11 7 1 535.35 538.04 12.58 o -9 7 1 4995.11 4764.53 59.32 o -7 7 1 562.37 479.27 12.59 o -5 7 1 163.51 162.65 13.16 o -3 7 1 26.61 42.70 19.75 o -1 7 1 258.72 289.97 38.77 o 1 7 1 53.98 65.61 49.35 o 3 7 1 476.02 445.02 15.61 o 5 7 1 323.14 349.17 11.51 o 7 7 1 534.21 550.90 16.73 o 9 7 1 568.56 539.02 17.32 o 11 7 1 232.86 237.00 16.15 o 13 7 1 140.99 118.51 12.59 o 15 7 1 96.99 88.39 12.03 o 17 7 1 1077.47 1006.94 34.00 o 19 7 1 98.49 80.67 15.45 o 21 7 1 70.38 76.31 16.23 o 23 7 1 165.95 141.51 20.32 o 25 7 1 125.26 124.95 19.09 o -24 8 1 8.47 29.83 22.40 o -22 8 1 108.52 101.79 18.22 o -20 8 1 79.12 103.56 18.17 o -18 8 1 93.48 92.72 15.03 o -16 8 1 155.47 152.93 14.22 o -14 8 1 365.50 362.40 18.00 o -12 8 1 133.79 124.74 23.75 o -10 8 1 507.69 514.35 28.59 o -8 8 1 94.57 85.65 12.59 o -6 8 1 11.65 20.79 10.72 o -4 8 1 96.59 94.59 15.93 o -2 8 1 94.39 100.30 13.47 o 0 8 1 78.68 35.02 38.70 o 2 8 1 21.25 22.93 30.49 o 4 8 1 141.63 127.82 14.73 o 6 8 1 644.88 664.23 29.00 o 8 8 1 28.08 41.66 12.85 o 10 8 1 70.69 69.61 13.57 o 12 8 1 377.68 388.74 32.10 o 14 8 1 52.28 30.76 19.22 o 16 8 1 50.55 58.12 15.47 o 18 8 1 44.93 42.09 16.48 o 20 8 1 105.22 125.88 17.40 o 22 8 1 62.61 55.98 17.28 o -19 9 1 18.55 100.54 76.62 o -17 9 1 24.89 35.38 22.81 o -15 9 1 132.84 125.47 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