#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/36/2203614.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_2203614_Fobs loop_ _publ_author_name 'Shaheen, Farzana' 'Ahmad, Manzoor' 'Anjum, Shazia' 'Rahman, Azhar Abdul' 'Fun, Hoong-Kun' 'Ahmad, Habib' 'Choudhary, M. Iqbal' Atta-ur-Rahman _publ_section_title ; 20-N-Ethyl-1,8,14-trihydroxy-16\b,18-dimethoxylycoctonine ; _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o774 _journal_page_last o776 _journal_volume 60 _journal_year 2004 _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 120.943 _cell_angle_gamma 90.000 _cell_length_a 24.1886 _cell_length_b 7.7474 _cell_length_c 13.3099 _exptl_crystal_F_000 888.00 _reflns_d_resolution_high 0.8409 _[local]_cod_data_source_file lh6183Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' sha18m in C2 (R. T., 10 sec)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 212.14 _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 2 0 0 14100.94 14391.45 102.02 o 4 0 0 8436.59 8459.22 57.88 o 6 0 0 530.48 501.58 12.18 o 8 0 0 8737.84 9171.56 72.49 o 10 0 0 211.35 222.55 10.19 o 12 0 0 29.96 53.40 5.56 o 14 0 0 201.50 202.19 11.41 o 16 0 0 18.17 29.87 5.62 o 18 0 0 1275.28 1157.96 33.12 o 20 0 0 150.45 136.47 10.13 o 22 0 0 190.45 191.46 12.65 o 24 0 0 499.55 489.32 21.47 o 1 1 0 4996.74 5154.39 131.43 o 3 1 0 1122.11 1141.82 20.59 o 5 1 0 4684.80 4671.18 32.87 o 7 1 0 1267.85 1228.97 17.15 o 9 1 0 590.15 596.09 11.50 o 11 1 0 292.36 283.86 8.50 o 13 1 0 250.61 299.58 9.52 o 15 1 0 250.49 270.40 9.72 o 17 1 0 393.55 337.90 13.19 o 19 1 0 211.21 199.01 10.15 o 21 1 0 17.16 28.33 4.62 o 23 1 0 225.11 232.05 12.01 o 0 2 0 36490.98 38397.10 357.83 o 2 2 0 2937.87 3110.95 67.12 o 4 2 0 313.43 360.09 16.11 o 6 2 0 1402.04 1210.37 17.01 o 8 2 0 254.57 239.38 7.79 o 10 2 0 1299.35 1427.23 22.40 o 12 2 0 245.24 221.39 8.87 o 14 2 0 1329.26 1157.12 23.50 o 16 2 0 154.81 148.98 8.02 o 18 2 0 1102.33 935.24 24.53 o 20 2 0 197.19 199.61 14.94 o 22 2 0 271.96 243.85 17.44 o 24 2 0 135.12 140.07 13.94 o 1 3 0 4263.61 4308.62 100.97 o 3 3 0 361.42 493.88 12.37 o 5 3 0 1518.41 1548.88 22.71 o 7 3 0 445.70 413.17 11.49 o 9 3 0 1118.96 1090.96 20.76 o 11 3 0 957.53 891.69 18.55 o 13 3 0 290.54 305.89 10.89 o 15 3 0 823.68 766.47 19.19 o 17 3 0 841.76 853.74 28.62 o 19 3 0 155.80 160.74 11.43 o 21 3 0 247.24 247.98 13.81 o 23 3 0 242.05 251.92 19.73 o 0 4 0 354.49 388.17 25.97 o 2 4 0 1373.29 1528.87 38.43 o 4 4 0 1114.99 1350.52 24.12 o 6 4 0 23.59 58.70 6.22 o 8 4 0 212.33 245.83 9.28 o 10 4 0 74.61 104.34 5.60 o 12 4 0 618.22 545.77 20.77 o 14 4 0 207.07 210.41 12.65 o 16 4 0 176.25 160.07 10.95 o 18 4 0 297.90 286.89 22.36 o 20 4 0 126.04 136.16 17.24 o 22 4 0 24.75 40.50 13.76 o 1 5 0 121.31 132.70 10.80 o 3 5 0 202.61 234.19 12.78 o 5 5 0 137.76 129.94 7.06 o 7 5 0 1027.10 984.01 21.88 o 9 5 0 264.00 194.68 16.71 o 11 5 0 29.01 40.55 7.23 o 13 5 0 246.12 239.41 13.02 o 15 5 0 9.80 46.33 9.60 o 17 5 0 8.16 19.35 9.10 o 19 5 0 21.99 45.13 10.74 o 0 6 0 2732.61 2758.15 90.28 o 2 6 0 461.44 573.40 22.05 o 4 6 0 57.51 66.27 5.68 o 6 6 0 89.81 122.12 10.51 o 8 6 0 65.69 104.77 10.95 o 10 6 0 171.93 158.82 11.25 o 12 6 0 57.18 98.43 15.66 o 14 6 0 7.84 24.71 15.29 o 16 6 0 183.50 154.39 17.39 o 18 6 0 26.44 37.80 10.62 o 1 7 0 172.54 176.63 15.20 o 3 7 0 1130.57 1012.08 40.72 o 5 7 0 951.42 812.86 28.94 o 7 7 0 249.65 251.72 21.09 o 9 7 0 434.40 405.56 32.67 o 11 7 0 107.19 134.99 20.71 o 13 7 0 308.78 305.51 23.85 o 15 7 0 83.76 114.50 18.58 o 0 8 0 195.55 215.12 15.36 o 2 8 0 77.99 78.75 6.93 o 4 8 0 28.99 53.95 9.80 o 6 8 0 44.14 119.73 18.48 o 8 8 0 50.41 73.03 16.77 o 10 8 0 46.74 75.24 14.02 o 12 8 0 4.55 41.50 9.86 o 1 9 0 16.23 47.06 13.67 o 3 9 0 15.04 38.84 9.25 o 5 9 0 156.52 146.52 16.38 o -24 0 1 93.81 117.66 16.28 o -22 0 1 14.52 27.23 6.08 o -20 0 1 44.32 42.59 9.37 o -18 0 1 122.35 127.23 11.97 o -16 0 1 170.34 176.57 11.52 o -14 0 1 1012.46 1017.34 26.72 o -12 0 1 699.16 761.02 21.02 o -10 0 1 2509.09 2395.72 35.31 o -8 0 1 746.56 727.85 16.59 o -6 0 1 4131.88 4242.07 39.36 o -4 0 1 2128.32 2319.34 28.61 o -2 0 1 1985.80 1998.77 32.81 o 0 0 1 19912.37 19555.20 223.19 o 2 0 1 1052.62 885.92 12.26 o 4 0 1 1602.07 1482.29 23.40 o 6 0 1 3418.42 3481.04 37.14 o 8 0 1 21449.32 24568.96 147.54 o 10 0 1 4968.12 5331.92 58.18 o 12 0 1 133.04 152.74 9.09 o 14 0 1 147.04 147.60 9.65 o 16 0 1 257.84 261.59 13.70 o 18 0 1 154.56 192.55 11.78 o 20 0 1 5.46 16.70 4.60 o 22 0 1 2.77 13.30 5.16 o -25 1 1 456.30 493.88 22.78 o -23 1 1 7.44 16.84 6.14 o -21 1 1 610.23 572.02 18.73 o -19 1 1 3129.18 2842.02 55.09 o -17 1 1 1573.17 1443.22 31.58 o -15 1 1 1449.59 1449.43 26.61 o -13 1 1 172.90 200.41 8.45 o -11 1 1 1215.45 1149.51 19.82 o -9 1 1 1266.09 1245.78 18.61 o -7 1 1 1059.08 1043.75 14.92 o -5 1 1 2653.80 2678.86 29.91 o -3 1 1 982.42 983.29 14.84 o -1 1 1 45002.25 47603.38 252.60 o 1 1 1 5700.71 5444.16 49.61 o 3 1 1 33787.17 35049.61 167.95 o 5 1 1 4052.83 4298.99 28.56 o 7 1 1 1339.94 1287.96 15.94 o 9 1 1 1799.85 1851.66 21.70 o 11 1 1 745.51 833.29 15.45 o 13 1 1 124.41 146.85 6.37 o 15 1 1 219.21 214.82 8.60 o 17 1 1 29.00 56.76 4.36 o 19 1 1 71.59 89.14 6.44 o 21 1 1 201.96 209.02 9.76 o 23 1 1 122.29 135.67 7.90 o -24 2 1 37.50 43.71 8.86 o -22 2 1 52.20 76.72 19.08 o -20 2 1 409.97 408.73 20.16 o -18 2 1 337.05 377.09 14.70 o -16 2 1 25.59 57.10 6.17 o -14 2 1 634.86 696.47 18.74 o -12 2 1 547.37 524.59 14.64 o -10 2 1 3107.66 3346.67 36.79 o -8 2 1 736.88 795.36 19.93 o -6 2 1 3084.07 3036.66 68.13 o -4 2 1 10307.88 10567.70 147.54 o -2 2 1 261.05 241.06 8.35 o 0 2 1 1769.42 1694.62 23.82 o 2 2 1 7583.81 7550.21 52.38 o 4 2 1 1132.80 1169.07 16.28 o 6 2 1 221.17 237.62 8.07 o 8 2 1 1602.80 1608.90 22.90 o 10 2 1 37.06 53.87 4.20 o 12 2 1 30.37 40.38 4.20 o 14 2 1 120.82 126.07 7.02 o 16 2 1 173.50 176.40 8.83 o 18 2 1 15.17 40.98 5.49 o 20 2 1 6.24 2.49 7.18 o 22 2 1 111.96 122.57 11.27 o -23 3 1 109.95 116.28 10.75 o -21 3 1 17.39 34.46 6.22 o -19 3 1 835.41 762.28 28.40 o -17 3 1 288.55 316.39 16.80 o -15 3 1 1541.67 1493.38 37.10 o -13 3 1 348.32 317.81 11.03 o -11 3 1 1214.20 1171.16 29.34 o -9 3 1 899.45 1076.94 26.24 o -7 3 1 1029.26 1108.28 25.42 o -5 3 1 938.53 1001.91 22.70 o -3 3 1 284.98 338.74 12.18 o -1 3 1 810.89 774.39 17.94 o 1 3 1 3483.47 3587.16 52.87 o 3 3 1 19112.28 20548.89 116.35 o 5 3 1 119.25 203.64 9.28 o 7 3 1 346.12 347.68 10.92 o 9 3 1 476.65 508.57 13.39 o 11 3 1 224.88 210.48 8.83 o 13 3 1 161.21 154.65 16.92 o 15 3 1 137.77 149.95 7.43 o 17 3 1 0.70 8.63 3.82 o 19 3 1 494.46 421.49 23.55 o 21 3 1 82.83 122.59 12.33 o -22 4 1 8.74 36.89 11.55 o -20 4 1 80.27 110.59 10.40 o -18 4 1 252.94 244.77 13.40 o -16 4 1 198.16 200.60 13.65 o -14 4 1 318.27 337.20 17.25 o -12 4 1 26.15 44.36 8.50 o -10 4 1 462.56 472.37 19.50 o -8 4 1 571.42 544.30 19.55 o -6 4 1 919.20 938.00 25.06 o -4 4 1 778.21 754.98 21.56 o -2 4 1 200.80 243.66 11.25 o 0 4 1 1042.69 1111.73 31.97 o 2 4 1 2723.13 3028.37 43.85 o 4 4 1 50.86 62.07 5.60 o 6 4 1 126.99 131.09 6.51 o 8 4 1 351.46 336.41 12.56 o 10 4 1 898.01 893.18 19.57 o 12 4 1 985.68 840.51 19.57 o 14 4 1 267.03 258.26 11.99 o 16 4 1 4.96 30.33 8.87 o 18 4 1 74.44 103.39 13.57 o 20 4 1 239.22 212.89 18.33 o -21 5 1 9.03 10.38 8.86 o -19 5 1 220.80 199.32 20.01 o -17 5 1 46.94 73.61 11.37 o -15 5 1 96.16 130.53 10.13 o -13 5 1 637.99 636.53 24.43 o -11 5 1 23.55 25.30 5.93 o -9 5 1 574.10 528.56 32.11 o -7 5 1 274.00 259.61 16.78 o -5 5 1 566.17 539.08 15.74 o -3 5 1 88.57 86.00 6.99 o -1 5 1 1467.10 1497.72 33.00 o 1 5 1 1365.93 1236.17 37.59 o 3 5 1 691.77 638.42 20.36 o 5 5 1 96.41 111.18 6.43 o 7 5 1 14.14 22.87 4.41 o 9 5 1 161.58 169.05 10.07 o 11 5 1 220.19 238.65 21.39 o 13 5 1 193.66 194.43 17.76 o 15 5 1 82.59 106.45 17.30 o 17 5 1 69.66 91.62 16.44 o 19 5 1 47.11 53.79 11.97 o -18 6 1 18.36 21.05 9.73 o -16 6 1 114.51 132.59 17.39 o -14 6 1 290.60 289.63 16.09 o -12 6 1 509.17 516.50 22.49 o -10 6 1 87.45 119.28 10.27 o -8 6 1 212.66 186.66 12.79 o -6 6 1 245.65 192.75 19.80 o -4 6 1 50.15 68.69 13.02 o -2 6 1 51.97 80.52 10.06 o 0 6 1 264.59 347.96 15.92 o 2 6 1 873.68 882.53 30.89 o 4 6 1 51.59 62.84 10.00 o 6 6 1 152.36 130.82 8.66 o 8 6 1 244.82 288.24 14.42 o 10 6 1 404.09 325.84 23.64 o 12 6 1 93.63 119.54 18.81 o 14 6 1 70.06 87.60 14.97 o 16 6 1 151.31 169.53 18.08 o -15 7 1 99.04 110.14 17.75 o -13 7 1 146.91 159.86 17.01 o -11 7 1 169.35 198.35 13.27 o -9 7 1 89.92 115.31 10.39 o -7 7 1 126.29 192.48 18.90 o -5 7 1 62.76 73.91 16.00 o -3 7 1 258.16 255.62 19.01 o -1 7 1 957.73 957.49 37.02 o 1 7 1 238.43 221.92 10.07 o 3 7 1 916.51 785.14 19.49 o 5 7 1 461.67 504.71 26.95 o 7 7 1 2.44 18.09 8.67 o 9 7 1 144.63 151.92 23.02 o 11 7 1 582.26 522.40 33.41 o 13 7 1 124.61 131.06 15.08 o 15 7 1 101.68 138.46 14.87 o -12 8 1 49.30 66.57 13.12 o -10 8 1 228.85 232.70 27.21 o -8 8 1 27.70 40.39 9.91 o -6 8 1 119.97 155.92 27.22 o -4 8 1 21.63 39.90 6.48 o -2 8 1 160.68 172.44 11.29 o 0 8 1 24.12 37.36 8.23 o 2 8 1 17.55 15.75 6.04 o 4 8 1 34.98 34.48 15.58 o 6 8 1 41.50 57.53 13.28 o 8 8 1 46.29 66.39 16.67 o 10 8 1 12.23 40.29 10.84 o -5 9 1 39.71 59.33 18.45 o -3 9 1 49.87 74.04 11.01 o -1 9 1 63.82 127.48 20.99 o 1 9 1 31.57 50.04 10.34 o 3 9 1 82.53 114.74 12.02 o -26 0 2 71.15 62.22 14.10 o -24 0 2 32.71 49.67 14.54 o -22 0 2 179.10 190.09 16.50 o -20 0 2 135.86 155.51 17.28 o -18 0 2 1037.74 992.72 36.55 o -16 0 2 1998.57 1858.12 39.29 o -14 0 2 420.66 355.99 15.12 o -12 0 2 3985.16 4196.97 63.06 o -10 0 2 440.78 421.69 17.08 o -8 0 2 445.63 398.14 14.94 o -6 0 2 1513.16 1656.54 40.51 o -4 0 2 8985.83 9698.75 111.41 o 0 0 2 19174.52 19410.10 149.31 o 2 0 2 6666.98 6671.97 229.03 o 4 0 2 147.83 98.95 6.61 o 6 0 2 22368.84 22891.48 136.47 o 8 0 2 1536.39 1558.64 32.87 o 10 0 2 10.42 27.35 6.21 o 12 0 2 0.67 9.19 2.75 o 14 0 2 541.17 566.48 20.37 o 16 0 2 62.22 111.80 13.43 o 18 0 2 159.63 127.92 8.10 o 20 0 2 86.98 113.65 7.57 o 22 0 2 2.74 29.47 7.14 o -25 1 2 91.78 116.55 11.84 o -23 1 2 17.11 40.69 7.56 o -21 1 2 238.18 265.47 16.22 o -19 1 2 110.22 155.94 9.52 o -17 1 2 3561.78 3492.41 48.88 o -15 1 2 1671.00 1720.25 31.10 o -13 1 2 200.72 212.51 9.32 o -11 1 2 872.92 926.10 18.77 o -9 1 2 991.78 978.33 21.41 o -7 1 2 614.92 654.02 15.69 o -5 1 2 797.59 769.30 17.25 o -3 1 2 5100.79 5115.00 42.12 o -1 1 2 1986.15 1848.52 19.22 o 1 1 2 2285.41 2221.03 27.64 o 3 1 2 2677.57 2537.15 32.59 o 5 1 2 1421.50 1362.81 15.03 o 7 1 2 4274.83 4346.97 32.86 o 9 1 2 1408.53 1490.18 19.79 o 11 1 2 37.86 68.62 3.74 o 13 1 2 149.59 160.46 6.72 o 15 1 2 161.22 158.22 7.44 o 17 1 2 62.24 114.27 5.51 o 19 1 2 13.14 26.23 3.91 o 21 1 2 33.77 84.17 11.88 o -24 2 2 33.91 54.76 7.85 o -22 2 2 75.96 102.94 10.46 o -20 2 2 1119.29 1033.94 33.69 o -18 2 2 2308.43 2120.95 47.36 o -16 2 2 3280.42 3108.50 44.08 o -14 2 2 203.37 230.87 9.81 o -12 2 2 983.28 1008.59 26.07 o -10 2 2 2285.17 2283.85 37.29 o -8 2 2 1998.77 2237.26 34.24 o -6 2 2 2402.61 2440.35 33.17 o -4 2 2 130.59 175.01 7.38 o -2 2 2 6790.82 6883.03 54.69 o 0 2 2 950.80 815.66 11.14 o 2 2 2 2181.62 2208.73 24.54 o 4 2 2 1641.22 1627.84 21.72 o 6 2 2 4922.40 4973.87 41.31 o 8 2 2 575.26 560.27 13.41 o 10 2 2 130.46 125.09 6.68 o 12 2 2 850.62 759.79 18.30 o 14 2 2 163.51 173.96 9.19 o 16 2 2 154.07 154.29 7.89 o 18 2 2 41.07 67.06 7.22 o 20 2 2 38.34 57.01 11.55 o 22 2 2 35.79 85.47 12.25 o -23 3 2 135.60 123.10 11.05 o -21 3 2 221.40 204.34 14.41 o -19 3 2 466.79 449.73 21.78 o -17 3 2 5.15 17.26 5.28 o -15 3 2 608.30 359.39 31.16 o -13 3 2 411.12 425.66 18.17 o -11 3 2 37.45 71.58 7.35 o -9 3 2 322.40 359.43 14.66 o -7 3 2 3896.26 4194.04 51.51 o -5 3 2 2099.10 2099.49 39.87 o -3 3 2 155.05 153.05 7.61 o -1 3 2 2496.66 2396.04 27.75 o 1 3 2 2446.48 2546.65 25.59 o 3 3 2 4639.99 5018.09 46.47 o 5 3 2 1057.69 1021.66 17.72 o 7 3 2 309.60 293.30 9.30 o 9 3 2 1111.62 1093.25 20.76 o 11 3 2 2187.85 1961.85 49.31 o 13 3 2 249.61 221.41 9.56 o 15 3 2 66.81 98.13 8.51 o 17 3 2 452.27 467.95 23.94 o 19 3 2 239.21 219.40 15.66 o 21 3 2 92.12 92.33 10.54 o -22 4 2 11.91 26.22 9.05 o -20 4 2 256.44 268.08 16.88 o -18 4 2 672.00 615.11 25.58 o -16 4 2 883.90 810.61 28.80 o -14 4 2 534.17 531.16 22.13 o -12 4 2 391.24 377.69 17.60 o -10 4 2 787.65 791.73 24.68 o -8 4 2 466.15 446.46 17.43 o -6 4 2 1823.58 1915.77 36.21 o -4 4 2 169.75 200.97 10.33 o -2 4 2 1825.17 1870.01 32.59 o 0 4 2 2073.08 2180.44 30.11 o 2 4 2 4346.59 4301.34 52.88 o 4 4 2 330.84 298.16 10.76 o 6 4 2 397.47 442.82 12.58 o 8 4 2 402.86 414.60 12.35 o 10 4 2 887.35 801.11 18.61 o 12 4 2 669.09 618.76 20.60 o 14 4 2 265.55 235.67 16.51 o 16 4 2 51.90 69.19 18.55 o 18 4 2 50.32 66.01 10.82 o 20 4 2 80.21 107.08 11.90 o -21 5 2 1.71 11.95 6.24 o -19 5 2 11.94 21.51 6.00 o -17 5 2 463.87 420.06 20.94 o -15 5 2 179.10 150.94 11.13 o -13 5 2 180.55 163.74 12.19 o -11 5 2 20.88 39.68 15.43 o -9 5 2 35.33 53.86 8.73 o -7 5 2 110.10 119.14 9.43 o -5 5 2 1010.81 958.71 26.93 o -3 5 2 29.74 67.43 9.28 o -1 5 2 1939.37 1856.61 35.52 o 1 5 2 146.02 187.87 8.11 o 3 5 2 214.85 266.85 12.15 o 5 5 2 67.65 108.53 6.65 o 7 5 2 1040.38 1002.84 23.14 o 9 5 2 39.87 86.65 16.84 o 11 5 2 81.81 117.55 29.03 o 13 5 2 292.17 308.18 22.56 o 15 5 2 22.41 54.91 11.79 o 17 5 2 167.50 162.92 15.98 o -20 6 2 1.44 4.57 8.89 o -18 6 2 112.17 134.58 10.11 o -16 6 2 123.96 123.76 9.97 o -14 6 2 854.06 752.30 29.29 o -12 6 2 394.44 332.90 18.32 o -10 6 2 97.56 110.68 10.28 o -8 6 2 95.65 76.37 15.32 o -6 6 2 450.16 401.92 22.96 o -4 6 2 1368.27 1237.55 33.01 o -2 6 2 1399.37 1448.90 34.55 o 0 6 2 144.44 171.84 10.22 o 2 6 2 920.83 812.08 20.26 o 4 6 2 178.28 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