#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/66/2216614.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_2216614_Fobs loop_ _publ_author_name 'Huertas, Angelica' 'Vega, Daniel' 'Rodriguez, Jairo Arbey' 'Rojas, Carlos' 'Torrenegra, Ruben' 'Rodriguez, Oscar' _publ_section_title ; Glucosilate kaurenoic acid sesquihydrate ; _journal_coeditor_code LH2520 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o4880 _journal_volume 63 _journal_year 2007 _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 100.524 _cell_angle_gamma 90.000 _cell_length_a 33.3580 _cell_length_b 7.3650 _cell_length_c 11.0760 _exptl_crystal_F_000 1140.00 _reflns_d_resolution_high 0.8408 _[local]_cod_data_source_file lh2520Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' cristal in C 2' _shelx_refln_list_code 4 _shelx_f_calc_maximum 367.46 _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 2883.01 1772.95 70.23 o 6 0 0 7.93 -37.37 84.19 o 8 0 0 7164.96 6631.22 254.82 o 10 0 0 5020.20 5472.81 261.57 o 12 0 0 5796.58 5168.47 187.74 o 14 0 0 2825.59 2869.22 131.91 o 16 0 0 3620.16 3569.30 158.03 o 18 0 0 12.76 3.15 126.51 o 20 0 0 0.13 33.32 75.64 o 22 0 0 596.89 574.02 68.43 o 24 0 0 853.84 844.15 82.39 o 26 0 0 268.88 445.71 75.19 o 28 0 0 299.59 135.96 78.34 o 30 0 0 148.00 -185.49 225.56 o 32 0 0 2181.51 2236.67 137.32 o 34 0 0 105.73 -291.74 291.74 o 36 0 0 150.85 -129.66 221.51 o 38 0 0 26.44 -143.62 240.41 o 1 1 0 6707.61 4143.54 92.54 o 3 1 0 1292.03 1114.89 38.20 o 5 1 0 3809.45 3817.85 129.08 o 7 1 0 2142.75 2142.04 69.54 o 9 1 0 6937.32 6342.74 194.34 o 11 1 0 5792.55 5458.21 248.07 o 13 1 0 1944.10 1992.33 65.79 o 15 1 0 493.35 537.63 37.41 o 17 1 0 674.40 722.10 55.15 o 19 1 0 293.53 241.76 44.80 o 21 1 0 121.76 158.86 55.83 o 23 1 0 87.91 -41.19 118.76 o 25 1 0 149.42 166.09 40.59 o 27 1 0 457.77 384.74 57.11 o 29 1 0 813.06 606.48 287.46 o 31 1 0 502.50 424.87 289.26 o 33 1 0 728.88 703.03 147.67 o 35 1 0 541.88 593.25 76.07 o 37 1 0 18.97 36.61 193.85 o 0 2 0 1447.92 1839.58 88.69 o 2 2 0 7105.63 9448.21 320.10 o 4 2 0 948.30 996.33 56.73 o 6 2 0 799.83 782.47 53.58 o 8 2 0 785.47 797.78 57.63 o 10 2 0 1351.14 1485.71 72.48 o 12 2 0 3829.63 4087.95 196.74 o 14 2 0 3499.92 3057.86 134.61 o 16 2 0 227.97 -20.26 144.52 o 18 2 0 288.45 310.20 56.73 o 20 2 0 1023.37 1000.38 77.89 o 22 2 0 415.43 425.90 66.63 o 24 2 0 332.18 327.31 71.13 o 26 2 0 69.41 37.82 164.33 o 28 2 0 711.43 601.04 87.34 o 30 2 0 1469.86 1248.45 117.51 o 32 2 0 44.03 -226.46 279.13 o 34 2 0 44.85 -272.38 272.38 o 36 2 0 36.24 32.42 152.17 o 1 3 0 1310.80 1043.02 101.52 o 3 3 0 417.05 428.15 56.73 o 5 3 0 11513.47 11325.61 436.26 o 7 3 0 13288.71 15452.28 511.44 o 9 3 0 6064.67 5881.16 244.02 o 11 3 0 2068.20 1855.79 89.59 o 13 3 0 3041.95 3190.67 144.52 o 15 3 0 778.93 692.43 67.98 o 17 3 0 1543.28 1943.13 95.00 o 19 3 0 165.20 203.05 64.38 o 21 3 0 669.88 741.95 80.59 o 23 3 0 1280.62 1594.66 99.95 o 25 3 0 1900.69 1781.50 112.55 o 27 3 0 1754.51 1737.38 113.45 o 29 3 0 90.06 -36.02 145.42 o 31 3 0 218.46 -56.73 257.07 o 33 3 0 52.27 -127.86 218.35 o 35 3 0 85.96 -299.84 299.84 o 0 4 0 1491.17 1370.00 83.74 o 2 4 0 845.46 917.99 71.58 o 4 4 0 776.18 914.84 77.89 o 6 4 0 2263.91 2227.66 109.85 o 8 4 0 3686.13 3456.30 161.63 o 10 4 0 807.50 718.54 77.89 o 12 4 0 302.04 36.47 187.74 o 14 4 0 1030.19 1111.13 86.44 o 16 4 0 210.49 239.51 70.68 o 18 4 0 2346.91 2373.08 117.51 o 20 4 0 1940.55 2007.96 115.71 o 22 4 0 3493.28 3579.21 167.48 o 24 4 0 31.96 -217.00 217.00 o 26 4 0 28.56 58.98 140.47 o 28 4 0 8.24 41.87 211.60 o 30 4 0 98.06 51.77 299.84 o 32 4 0 128.45 -68.88 289.04 o 34 4 0 42.42 -158.03 274.63 o 1 5 0 195.17 138.78 59.65 o 3 5 0 494.73 533.05 78.34 o 5 5 0 67.74 -8.55 189.09 o 7 5 0 478.63 532.60 82.39 o 9 5 0 390.25 486.68 78.34 o 11 5 0 339.16 347.57 77.44 o 13 5 0 315.78 284.54 83.74 o 15 5 0 781.93 990.02 99.50 o 17 5 0 155.26 93.19 77.44 o 19 5 0 76.54 -177.38 217.90 o 21 5 0 193.33 33.32 210.25 o 23 5 0 322.98 -51.77 324.15 o 25 5 0 149.24 -258.87 259.32 o 27 5 0 63.86 13.96 130.56 o 29 5 0 21.28 -245.37 274.63 o 31 5 0 13.96 -97.25 246.27 o 0 6 0 2310.67 1872.44 120.66 o 2 6 0 166.51 197.64 90.94 o 4 6 0 114.12 -217.90 270.58 o 6 6 0 147.94 99.95 246.27 o 8 6 0 231.26 396.64 91.84 o 10 6 0 571.45 485.33 93.64 o 12 6 0 24.85 56.28 113.45 o 14 6 0 92.10 59.43 227.36 o 16 6 0 733.98 -85.54 311.10 o 18 6 0 403.99 65.28 202.15 o 20 6 0 71.79 -23.41 275.53 o 22 6 0 255.01 -325.51 325.51 o 24 6 0 63.01 28.36 122.01 o 26 6 0 61.78 -139.57 234.11 o 28 6 0 118.10 76.99 298.49 o 1 7 0 213.89 88.97 130.79 o 3 7 0 192.23 -70.68 283.19 o 5 7 0 1889.42 2068.74 138.67 o 7 7 0 0.11 41.42 200.80 o 9 7 0 271.58 380.88 100.40 o 11 7 0 61.51 -147.67 282.28 o 13 7 0 30.07 43.22 304.80 o 15 7 0 444.15 527.20 107.15 o 17 7 0 542.28 633.90 105.80 o 19 7 0 17.65 -217.90 217.90 o 21 7 0 18.03 -153.52 266.53 o 23 7 0 146.86 29.26 294.89 o 0 8 0 270.41 -350.72 350.72 o 2 8 0 114.16 74.74 264.28 o 4 8 0 48.86 96.80 314.25 o 6 8 0 63.09 -240.87 240.87 o 8 8 0 20.44 -200.80 277.33 o 10 8 0 69.91 -13.06 191.79 o 12 8 0 8.93 228.71 98.15 o 14 8 0 52.18 -308.85 308.85 o -38 0 1 77.69 44.57 138.22 o -36 0 1 7.86 42.77 234.11 o -34 0 1 157.23 63.93 263.38 o -32 0 1 2.30 48.62 173.33 o -30 0 1 12.16 6.75 177.83 o -28 0 1 8.64 -107.60 221.06 o -26 0 1 864.15 878.82 83.74 o -24 0 1 131.49 -99.95 153.97 o -22 0 1 181.47 26.56 147.22 o -20 0 1 3.50 30.16 108.50 o -18 0 1 4806.78 5351.71 242.67 o -16 0 1 72.75 76.54 46.82 o -14 0 1 1562.35 1250.70 63.93 o -12 0 1 6224.02 6332.27 295.79 o -10 0 1 2025.81 1365.05 62.58 o -8 0 1 186.06 412.85 40.97 o -6 0 1 1444.04 825.24 38.72 o -4 0 1 2341.73 2294.75 84.64 o -2 0 1 3545.67 5872.15 145.87 o 0 0 1 279.10 254.11 18.23 o 2 0 1 6711.75 2538.76 110.75 o 4 0 1 16307.69 10734.48 252.12 o 6 0 1 11097.33 9275.33 268.78 o 8 0 1 9926.41 10634.53 323.25 o 10 0 1 1308.04 1471.30 68.88 o 12 0 1 108.55 196.74 48.17 o 14 0 1 2324.61 2195.70 104.90 o 16 0 1 336.11 321.45 52.68 o 18 0 1 632.22 571.77 60.33 o 20 0 1 157.68 36.92 87.79 o 22 0 1 376.99 443.46 66.63 o 24 0 1 101.76 140.92 55.38 o 26 0 1 0.52 -227.81 227.81 o 28 0 1 7.47 -217.00 217.00 o 30 0 1 404.77 363.77 85.09 o 32 0 1 217.98 248.52 76.54 o 34 0 1 51.49 106.70 74.29 o 36 0 1 282.60 406.09 95.00 o 38 0 1 91.62 15.76 321.00 o -39 1 1 154.07 -200.47 200.47 o -37 1 1 101.78 49.16 148.54 o -35 1 1 182.95 -14.27 140.48 o -33 1 1 142.06 -173.74 237.04 o -31 1 1 1997.98 1962.39 89.43 o -29 1 1 128.87 174.04 47.21 o -27 1 1 110.79 -61.68 132.12 o -25 1 1 53.68 71.02 40.75 o -23 1 1 85.47 105.94 39.38 o -21 1 1 61.63 94.22 48.69 o -19 1 1 869.07 843.86 63.03 o -17 1 1 7899.87 7657.99 225.22 o -15 1 1 1366.69 1215.65 55.60 o -13 1 1 1776.00 1522.86 52.20 o -11 1 1 1454.86 1058.89 40.88 o -9 1 1 1984.62 2135.71 74.61 o -7 1 1 1996.03 1905.88 62.10 o -5 1 1 264.34 331.38 25.87 o -3 1 1 6425.62 5165.93 133.55 o -1 1 1 15389.80 20161.28 391.64 o 1 1 1 69660.57 57515.32 1283.80 o 3 1 1 1092.92 1494.30 94.32 o 5 1 1 8740.44 9383.02 532.38 o 7 1 1 2513.37 2521.80 76.08 o 9 1 1 1054.80 884.13 82.61 o 11 1 1 2095.76 1883.11 61.08 o 13 1 1 766.03 970.52 142.27 o 15 1 1 287.79 293.59 34.77 o 17 1 1 139.27 126.78 45.02 o 19 1 1 109.38 125.85 54.48 o 21 1 1 372.68 373.07 41.38 o 23 1 1 79.79 81.39 47.72 o 25 1 1 291.23 275.16 47.50 o 27 1 1 371.52 203.47 152.40 o 29 1 1 266.14 432.96 52.39 o 31 1 1 639.80 547.61 65.89 o 33 1 1 41.59 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