#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/21/2012114.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_2012114_Fobs loop_ _publ_author_name 'Cambie, Richard C.' 'Rickard, Clifton E. F.' 'Rutledge, P. Stewart' 'Wellington, Keri D.' _publ_section_title ; Hamigerin A and a hamigerin D decomposition product ; _journal_issue 8 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 958 _journal_page_last 960 _journal_volume 57 _journal_year 2001 _space_group_IT_number 4 _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _cell_angle_alpha 90.000 _cell_angle_beta 106.685 _cell_angle_gamma 90.000 _cell_length_a 10.0979 _cell_length_b 20.5473 _cell_length_c 10.7452 _exptl_crystal_F_000 912.00 _reflns_d_resolution_high 0.7520 _[local]_cod_data_source_file bk1599IIsup3.hkl _[local]_cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' kdw2 in P2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 186.41 _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+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 5 -22 0 123.51 135.67 24.73 o 7 -22 0 19.78 14.49 21.81 o 4 -21 0 21.93 11.12 15.37 o 5 -21 0 248.75 273.82 21.51 o 6 -21 0 17.63 16.54 21.37 o 7 -21 0 192.74 204.45 33.37 o 3 -20 0 821.11 754.87 51.37 o 4 -20 0 100.03 93.81 14.20 o 5 -20 0 248.17 274.40 32.64 o 6 -20 0 158.57 161.28 26.49 o 7 -20 0 23.37 17.27 19.61 o 8 -20 0 13.71 15.51 22.10 o 2 -19 0 88.20 80.35 16.10 o 3 -19 0 520.73 527.29 45.51 o 4 -19 0 353.78 412.41 36.73 o 5 -19 0 181.03 166.84 25.17 o 6 -19 0 98.20 99.81 22.68 o 7 -19 0 69.91 74.20 25.46 o 8 -19 0 199.45 181.18 30.44 o 1 -18 0 598.34 578.96 40.10 o 2 -18 0 1055.05 1046.25 66.30 o 3 -18 0 143.81 153.67 14.93 o 4 -18 0 374.39 391.04 34.54 o 5 -18 0 129.23 134.20 22.98 o 6 -18 0 286.61 292.11 31.47 o 7 -18 0 184.60 169.62 27.51 o 8 -18 0 28.05 34.39 21.66 o 9 -18 0 19.02 33.22 31.17 o 1 -17 0 602.45 591.10 40.54 o 2 -17 0 2285.27 2088.54 124.10 o 3 -17 0 330.46 359.29 21.66 o 4 -17 0 38.65 53.12 9.07 o 5 -17 0 359.75 326.36 31.17 o 6 -17 0 59.72 74.49 21.51 o 7 -17 0 21.62 30.00 20.49 o 8 -17 0 49.65 40.83 21.22 o 9 -17 0 150.40 191.13 38.34 o 0 -16 0 141.89 133.18 16.10 o 1 -16 0 2548.55 2512.23 104.05 o 2 -16 0 494.39 441.68 32.49 o 3 -16 0 681.68 716.96 51.37 o 4 -16 0 1063.52 1114.15 40.54 o 5 -16 0 151.08 177.08 23.71 o 6 -16 0 165.24 179.13 26.93 o 7 -16 0 309.79 309.24 32.93 o 8 -16 0 36.84 32.93 19.61 o 9 -16 0 41.28 36.44 26.20 o 1 -15 0 1113.79 1123.37 51.22 o 2 -15 0 117.94 103.03 10.98 o 3 -15 0 804.53 859.21 59.42 o 4 -15 0 796.05 816.77 30.73 o 5 -15 0 314.15 326.21 30.88 o 6 -15 0 1137.40 1096.30 75.66 o 7 -15 0 37.65 34.83 18.29 o 8 -15 0 45.31 64.54 20.93 o 9 -15 0 45.89 37.47 22.25 o 0 -14 0 195.52 203.86 19.17 o 1 -14 0 2752.06 2685.94 110.49 o 2 -14 0 644.92 613.20 39.95 o 3 -14 0 214.07 205.33 24.44 o 4 -14 0 2208.92 2188.06 74.49 o 5 -14 0 175.34 187.77 22.10 o 6 -14 0 101.40 112.83 21.22 o 7 -14 0 39.82 40.68 17.71 o 8 -14 0 13.45 22.10 18.73 o 9 -14 0 22.09 38.78 23.12 o 10 -14 0 8.30 16.10 21.22 o 1 -13 0 397.24 405.24 20.20 o 2 -13 0 395.38 370.99 26.20 o 3 -13 0 218.43 234.01 19.61 o 4 -13 0 271.66 302.94 26.34 o 5 -13 0 284.30 321.97 28.68 o 6 -13 0 668.32 655.35 49.03 o 7 -13 0 280.20 273.97 30.44 o 8 -13 0 57.63 63.95 21.95 o 9 -13 0 84.25 73.32 22.39 o 10 -13 0 42.25 67.61 25.61 o 0 -12 0 6176.17 6102.75 348.46 o 1 -12 0 851.24 864.48 37.90 o 2 -12 0 699.14 671.89 42.59 o 3 -12 0 1918.77 1823.07 78.59 o 4 -12 0 693.13 724.43 27.22 o 5 -12 0 1707.12 1713.75 59.12 o 6 -12 0 508.23 549.98 44.05 o 7 -12 0 223.52 222.16 26.34 o 8 -12 0 201.35 222.60 28.10 o 9 -12 0 4.39 9.22 17.85 o 10 -12 0 0.09 19.32 21.07 o 1 -11 0 681.13 688.13 30.88 o 2 -11 0 1719.10 1609.55 94.98 o 3 -11 0 318.92 328.85 18.15 o 4 -11 0 182.02 204.74 11.12 o 5 -11 0 570.92 512.37 25.90 o 6 -11 0 176.90 184.69 24.73 o 7 -11 0 307.12 318.02 31.17 o 8 -11 0 5.90 19.03 17.71 o 9 -11 0 1.52 0.73 16.24 o 10 -11 0 147.50 188.79 30.44 o 0 -10 0 5599.60 5581.60 318.60 o 1 -10 0 418.86 401.87 27.07 o 2 -10 0 1648.25 1695.74 99.52 o 3 -10 0 4113.35 4149.14 137.13 o 4 -10 0 317.20 338.21 14.63 o 5 -10 0 1171.74 1242.36 54.73 o 6 -10 0 54.30 62.93 16.83 o 7 -10 0 135.04 170.50 23.12 o 8 -10 0 168.46 174.16 26.05 o 9 -10 0 60.41 76.98 23.27 o 10 -10 0 10.54 10.98 17.85 o 11 -10 0 38.18 12.88 21.51 o 2 -9 0 9876.37 10480.04 594.47 o 3 -9 0 697.23 780.04 28.39 o 4 -9 0 147.48 146.20 9.07 o 5 -9 0 1925.16 1980.54 84.44 o 6 -9 0 444.29 457.49 36.15 o 7 -9 0 644.03 660.18 48.59 o 8 -9 0 377.37 360.31 33.81 o 9 -9 0 14.95 19.46 19.03 o 10 -9 0 14.29 11.12 19.90 o 11 -9 0 17.60 20.78 23.71 o 0 -8 0 3171.98 3401.29 195.38 o 1 -8 0 7700.91 7797.03 443.00 o 2 -8 0 3660.66 3606.62 206.94 o 3 -8 0 5410.58 5321.25 175.03 o 4 -8 0 2529.82 2486.03 104.35 o 5 -8 0 472.82 486.61 24.00 o 6 -8 0 1168.88 1164.79 77.42 o 7 -8 0 28.87 41.86 16.54 o 8 -8 0 265.31 272.06 27.95 o 9 -8 0 170.36 174.45 24.73 o 10 -8 0 134.60 182.79 28.10 o 11 -8 0 29.53 48.59 26.49 o 1 -7 0 3830.58 3857.61 220.84 o 2 -7 0 69.71 81.52 9.66 o 3 -7 0 2570.80 2630.33 87.66 o 4 -7 0 1047.44 1086.06 47.56 o 5 -7 0 482.10 464.22 23.12 o 6 -7 0 1735.81 1712.28 73.61 o 7 -7 0 254.30 260.50 26.34 o 8 -7 0 149.34 129.37 20.49 o 9 -7 0 81.43 99.66 21.81 o 10 -7 0 6.56 2.93 16.68 o 11 -7 0 71.85 84.44 24.88 o 0 -6 0 7390.88 7862.74 446.51 o 1 -6 0 6317.51 6024.16 342.75 o 2 -6 0 3740.39 3536.81 202.69 o 3 -6 0 516.27 525.98 19.61 o 4 -6 0 5172.46 5157.04 212.35 o 5 -6 0 79.58 87.52 8.63 o 6 -6 0 107.49 106.40 11.12 o 7 -6 0 818.22 761.89 53.42 o 8 -6 0 226.06 238.40 27.22 o 9 -6 0 64.33 67.61 20.93 o 10 -6 0 15.02 23.27 21.07 o 11 -6 0 23.40 27.51 23.27 o 1 -5 0 1174.95 1152.20 68.05 o 2 -5 0 1862.20 1832.29 61.47 o 3 -5 0 3753.45 4055.47 197.42 o 4 -5 0 565.09 597.10 27.66 o 5 -5 0 9.02 14.78 6.00 o 6 -5 0 884.84 865.51 38.93 o 7 -5 0 234.35 248.50 25.17 o 8 -5 0 234.54 223.04 25.32 o 9 -5 0 302.20 333.68 32.34 o 10 -5 0 17.07 21.37 20.49 o 11 -5 0 9.34 -9.66 15.22 o 12 -5 0 18.78 36.00 24.73 o 0 -4 0 5417.36 5476.37 311.72 o 1 -4 0 3316.24 3292.70 188.50 o 2 -4 0 6924.28 6554.97 214.40 o 3 -4 0 2222.64 2311.14 96.44 o 4 -4 0 1263.12 1223.62 52.69 o 5 -4 0 323.29 374.95 20.20 o 6 -4 0 259.72 259.48 14.93 o 7 -4 0 598.67 624.03 45.51 o 8 -4 0 158.86 154.84 21.37 o 9 -4 0 33.94 60.15 19.17 o 10 -4 0 25.92 38.93 21.51 o 11 -4 0 19.45 9.37 19.76 o 12 -4 0 1.71 -1.76 20.05 o 1 -3 0 3403.15 3428.22 196.11 o 2 -3 0 1897.27 1904.88 79.61 o 3 -3 0 50.62 51.51 5.71 o 4 -3 0 263.61 242.94 13.17 o 5 -3 0 653.97 656.37 30.00 o 6 -3 0 926.08 920.24 40.98 o 7 -3 0 142.44 149.28 11.71 o 8 -3 0 262.12 304.11 28.98 o 9 -3 0 253.70 275.43 28.54 o 10 -3 0 41.40 58.39 21.95 o 11 -3 0 6.85 14.78 19.76 o 12 -3 0 10.56 3.51 22.83 o 0 -2 0 10572.77 10649.95 602.96 o 1 -2 0 610.67 714.33 24.88 o 2 -2 0 4525.03 4590.09 188.50 o 3 -2 0 8538.14 8216.46 335.87 o 4 -2 0 3783.10 3631.79 150.15 o 5 -2 0 4834.53 4701.60 193.77 o 6 -2 0 718.61 707.89 32.34 o 7 -2 0 233.88 224.79 14.34 o 8 -2 0 316.92 338.36 30.44 o 9 -2 0 121.54 130.84 22.25 o 10 -2 0 26.98 38.05 20.64 o 11 -2 0 19.32 24.29 21.07 o 12 -2 0 4.58 24.15 21.95 o 1 -1 0 5013.06 4856.29 199.03 o 2 -1 0 8120.45 7954.65 479.15 o 3 -1 0 2848.83 2852.19 118.25 o 4 -1 0 1499.60 1675.11 70.69 o 5 -1 0 3351.73 3169.33 131.57 o 6 -1 0 51.78 50.64 7.76 o 7 -1 0 316.91 310.41 17.56 o 8 -1 0 243.18 249.96 26.05 o 9 -1 0 28.83 49.90 18.29 o 10 -1 0 166.60 174.74 25.32 o 11 -1 0 85.85 85.32 23.12 o 12 -1 0 13.93 11.27 19.32 o 1 0 0 617.71 597.54 26.20 o 2 0 0 17708.40 17470.69 1048.30 o 3 0 0 4286.62 3756.04 154.84 o 4 0 0 2.58 6.15 4.83 o 5 0 0 1203.98 1045.52 45.66 o 6 0 0 34.55 33.22 7.17 o 7 0 0 617.65 593.88 28.54 o 8 0 0 484.23 477.10 37.61 o 9 0 0 1.69 13.03 14.63 o 10 0 0 0.34 6.88 15.22 o 11 0 0 4.97 -2.93 15.95 o 12 0 0 0.82 5.27 20.05 o 1 1 0 4334.73 4194.50 172.11 o 2 1 0 8112.69 7875.18 321.67 o 3 1 0 3091.58 2921.86 121.03 o 4 1 0 1729.55 1798.19 75.81 o 5 1 0 3116.65 3034.98 126.15 o 6 1 0 43.02 46.10 7.76 o 7 1 0 259.90 284.36 16.68 o 8 1 0 294.52 293.72 18.15 o 9 1 0 21.57 27.81 17.56 o 10 1 0 199.08 197.57 25.76 o 11 1 0 76.57 72.88 24.29 o 12 1 0 16.51 -10.98 16.24 o 0 2 0 10736.06 10535.22 584.52 o 1 2 0 724.47 759.55 32.78 o 2 2 0 5480.55 5325.20 321.67 o 3 2 0 8971.83 8980.41 366.90 o 4 2 0 3466.99 3308.07 137.13 o 5 2 0 4543.03 4570.33 188.50 o 6 2 0 693.49 681.84 31.61 o 7 2 0 318.12 335.14 18.88 o 8 2 0 266.14 294.16 18.29 o 9 2 0 123.46 126.30 21.07 o 10 2 0 31.62 41.12 19.32 o 11 2 0 12.25 15.51 18.29 o 12 2 0 4.78 12.59 19.61 o 1 3 0 3947.77 3911.61 129.67 o 2 3 0 1305.30 1379.19 58.39 o 3 3 0 103.08 98.20 7.32 o 4 3 0 248.05 220.40 15.51 o 5 3 0 862.07 787.36 36.88 o 6 3 0 999.89 957.85 42.59 o 7 3 0 141.12 144.45 12.00 o 8 3 0 272.37 260.94 16.98 o 9 3 0 274.77 304.55 30.00 o 10 3 0 30.29 37.61 17.85 o 11 3 0 12.58 15.66 20.05 o 12 3 0 10.42 22.25 22.39 o 0 4 0 5412.35 5641.46 314.80 o 1 4 0 3800.81 3802.88 126.15 o 2 4 0 7310.96 7237.98 296.06 o 3 4 0 1952.75 2022.98 97.32 o 4 4 0 1313.64 1264.60 54.44 o 5 4 0 256.02 259.33 14.93 o 6 4 0 296.53 316.55 17.71 o 7 4 0 598.20 617.89 30.00 o 8 4 0 191.25 191.86 14.93 o 9 4 0 31.19 44.64 18.44 o 10 4 0 18.29 15.81 18.44 o 11 4 0 20.03 16.54 17.42 o 1 5 0 755.58 725.45 25.76 o 2 5 0 2067.33 2004.98 83.86 o 3 5 0 3704.91 3932.39 162.30 o 4 5 0 411.05 402.17 19.76 o 5 5 0 11.30 13.46 6.59 o 6 5 0 624.63 672.62 31.76 o 7 5 0 262.11 269.43 16.98 o 8 5 0 194.08 190.84 15.37 o 9 5 0 292.37 297.97 19.17 o 10 5 0 17.82 8.63 16.24 o 11 5 0 9.86 -3.66 15.22 o 0 6 0 7293.78 7728.54 430.56 o 1 6 0 6011.34 6092.21 201.23 o 2 6 0 3083.95 2941.76 98.35 o 3 6 0 385.79 368.07 18.15 o 4 6 0 5269.21 5140.36 211.77 o 5 6 0 49.19 48.73 8.05 o 6 6 0 91.73 106.69 10.54 o 7 6 0 768.92 787.94 37.03 o 8 6 0 206.88 199.18 15.37 o 9 6 0 94.68 94.83 15.22 o 10 6 0 15.13 39.95 19.17 o 11 6 0 20.32 28.39 22.25 o 1 7 0 4084.80 3944.98 131.13 o 2 7 0 22.05 16.54 4.10 o 3 7 0 2027.96 2231.67 93.52 o 4 7 0 1148.73 1117.96 48.73 o 5 7 0 498.72 517.78 25.46 o 6 7 0 1886.90 1952.00 83.27 o 7 7 0 209.38 197.57 14.78 o 8 7 0 189.27 201.96 15.95 o 9 7 0 78.88 82.83 12.15 o 10 7 0 10.20 8.05 17.42 o 0 8 0 3126.98 3237.53 183.08 o 1 8 0 7856.31 7761.76 306.02 o 2 8 0 4028.59 3872.24 128.93 o 3 8 0 5412.92 5358.71 220.55 o 4 8 0 2852.57 2765.12 115.62 o 5 8 0 307.83 288.60 16.68 o 6 8 0 1218.01 1214.55 87.08 o 7 8 0 52.56 64.25 10.68 o 8 8 0 339.05 312.60 19.17 o 9 8 0 136.99 140.79 14.34 o 1 9 0 677.92 685.35 42.88 o 2 9 0 9505.12 9673.95 318.75 o 3 9 0 837.44 907.66 40.25 o 4 9 0 132.77 120.74 9.95 o 5 9 0 1959.23 1960.64 83.42 o 6 9 0 387.69 374.36 20.64 o 7 9 0 773.36 797.02 37.61 o 8 9 0 326.18 324.60 23.56 o 9 9 0 25.01 25.90 15.37 o 0 10 0 5887.98 5742.88 321.82 o 1 10 0 391.91 388.12 19.17 o 2 10 0 1553.43 1613.35 55.47 o 3 10 0 4026.47 3871.81 129.23 o 4 10 0 277.66 268.84 15.66 o 5 10 0 1460.09 1561.10 67.32 o 6 10 0 41.22 54.30 10.68 o 7 10 0 118.15 136.98 13.76 o 8 10 0 175.07 178.84 21.07 o 9 10 0 65.31 67.47 17.27 o 10 10 0 12.02 6.44 13.46 o 1 11 0 824.97 843.55 36.73 o 2 11 0 1761.30 1692.82 58.10 o 3 11 0 251.29 247.62 12.00 o 4 11 0 252.07 263.14 15.81 o 5 11 0 589.02 525.39 26.34 o 6 11 0 183.87 198.01 14.63 o 7 11 0 287.28 271.04 25.32 o 8 11 0 17.50 22.68 14.49 o 9 11 0 4.40 15.22 15.07 o 10 11 0 121.04 149.86 24.59 o 0 12 0 6021.66 5884.25 330.02 o 1 12 0 851.14 908.53 39.51 o 2 12 0 605.95 584.96 27.07 o 3 12 0 2136.79 2048.01 70.10 o 4 12 0 765.50 766.43 35.56 o 5 12 0 1744.81 1757.65 103.91 o 6 12 0 425.14 405.53 32.64 o 7 12 0 220.54 198.16 23.12 o 8 12 0 170.14 200.35 23.12 o 9 12 0 4.99 28.83 18.59 o 10 12 0 0.22 -0.88 14.34 o 1 13 0 235.97 228.01 14.20 o 2 13 0 405.17 418.85 21.22 o 3 13 0 210.04 204.45 11.12 o 4 13 0 316.48 330.75 26.78 o 5 13 0 181.35 205.77 21.37 o 6 13 0 563.05 550.86 39.37 o 7 13 0 209.87 214.11 23.56 o 8 13 0 50.34 58.98 17.71 o 9 13 0 91.82 92.05 21.37 o 10 13 0 47.64 56.78 21.37 o 0 14 0 257.63 257.13 22.39 o 1 14 0 2549.81 2488.37 101.27 o 2 14 0 645.24 618.32 28.98 o 3 14 0 164.12 170.20 16.83 o 4 14 0 2150.12 1963.42 115.18 o 5 14 0 166.76 195.08 21.51 o 6 14 0 69.33 70.10 17.71 o 7 14 0 40.67 56.05 18.00 o 8 14 0 18.61 39.37 16.98 o 9 14 0 16.05 17.85 16.83 o 10 14 0 12.53 21.22 17.42 o 1 15 0 1056.66 1052.39 45.81 o 2 15 0 167.29 168.59 13.61 o 3 15 0 910.75 929.32 41.42 o 4 15 0 853.64 799.21 52.25 o 5 15 0 297.76 290.36 27.22 o 6 15 0 1303.74 1144.89 71.56 o 7 15 0 48.83 47.56 17.42 o 8 15 0 56.28 77.42 19.46 o 9 15 0 47.47 48.44 18.59 o 10 15 0 3.30 17.27 16.98 o 0 16 0 147.22 136.98 17.85 o 1 16 0 2581.26 2629.74 107.27 o 2 16 0 638.53 605.59 29.12 o 3 16 0 667.54 667.79 31.90 o 4 16 0 1200.58 1135.96 70.54 o 5 16 0 135.80 142.84 19.90 o 6 16 0 206.87 198.45 23.42 o 7 16 0 282.54 280.40 27.81 o 8 16 0 33.20 40.39 19.61 o 9 16 0 40.67 37.17 18.44 o 10 16 0 2.60 24.59 19.90 o 1 17 0 636.32 650.23 31.17 o 2 17 0 2116.44 2039.66 84.59 o 3 17 0 237.00 250.99 21.66 o 4 17 0 31.58 47.71 16.54 o 5 17 0 362.38 337.77 30.15 o 6 17 0 46.78 68.20 16.98 o 7 17 0 31.03 27.66 16.68 o 8 17 0 28.47 49.90 18.73 o 9 17 0 149.50 147.37 24.00 o 0 18 0 1391.70 1338.21 81.52 o 1 18 0 689.07 707.30 33.51 o 2 18 0 1083.59 1089.57 48.15 o 3 18 0 49.69 53.42 11.85 o 4 18 0 311.21 300.31 28.83 o 5 18 0 170.24 156.45 21.66 o 6 18 0 240.71 233.28 26.20 o 7 18 0 213.11 215.57 26.49 o 8 18 0 27.56 34.39 19.32 o 9 18 0 27.76 28.10 19.90 o 1 19 0 245.09 215.86 16.39 o 2 19 0 86.37 106.40 14.05 o 3 19 0 497.56 499.78 26.78 o 4 19 0 340.99 320.07 30.00 o 5 19 0 209.07 205.91 27.07 o 6 19 0 72.29 79.03 21.37 o 7 19 0 47.60 55.17 20.20 o 8 19 0 215.36 209.13 26.78 o 0 20 0 805.92 884.24 57.81 o 1 20 0 132.34 127.76 14.34 o 2 20 0 354.36 364.56 22.10 o 3 20 0 996.77 990.34 45.22 o 4 20 0 90.39 97.76 21.22 o 5 20 0 231.85 230.79 27.37 o 6 20 0 173.89 193.91 28.10 o 7 20 0 24.10 29.86 20.20 o 1 21 0 174.29 175.47 16.54 o 2 21 0 702.76 687.84 34.25 o 3 21 0 70.55 66.15 20.64 o 4 21 0 15.67 11.71 15.95 o 5 21 0 236.04 243.52 29.12 o 6 21 0 11.04 7.32 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