#------------------------------------------------------------------------------ #$Date: 2016-04-03 00:04:45 +0300 (Sun, 03 Apr 2016) $ #$Revision: 180955 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/35/2203556.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_2203556_Fobs loop_ _publ_author_name 'Xu, Shi-Hai' 'Liao, Xiao-Jian' 'Zeng, Xiang-Chao' 'Yang, Kai' 'He, Dong-Hong' 'Yu, Kai-Bei' _publ_section_title ; Dibromophakellin methanol hemisolvate ; _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o782 _journal_page_last o783 _journal_volume 60 _journal_year 2004 _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 118.652 _cell_angle_gamma 90.000 _cell_length_a 7.6455 _cell_length_b 28.0499 _cell_length_c 7.6700 _exptl_crystal_F_000 796.00 _reflns_d_resolution_high 0.7966 _cod_data_source_file cf6316Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' y1616 in P2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 268.77 _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 0 -34 0 361.08 440.20 112.31 o 1 -34 0 150.60 107.06 109.79 o 2 -34 0 65.20 80.19 110.84 o 1 -33 0 90.79 100.13 105.17 o 2 -33 0 200.81 233.85 111.68 o 0 -32 0 630.70 655.99 107.48 o 1 -32 0 41.32 31.28 103.49 o 2 -32 0 69.52 47.44 107.06 o 3 -32 0 33.15 2.31 111.89 o 1 -31 0 85.64 102.65 101.18 o 2 -31 0 293.47 323.27 106.22 o 3 -31 0 2.55 18.47 111.89 o 0 -30 0 999.59 992.07 104.33 o 1 -30 0 45.62 -43.66 99.08 o 2 -30 0 156.49 171.50 103.07 o 3 -30 0 142.71 159.75 110.21 o 4 -30 0 4.92 44.71 114.41 o 1 -29 0 302.56 207.19 96.77 o 2 -29 0 298.95 276.46 103.07 o 3 -29 0 18.10 -15.53 106.64 o 4 -29 0 143.73 87.33 113.15 o 0 -28 0 737.39 737.23 97.40 o 1 -28 0 180.00 116.08 93.20 o 2 -28 0 108.04 94.25 99.71 o 3 -28 0 478.88 387.93 105.59 o 4 -28 0 112.66 113.15 111.05 o 5 -28 0 121.58 175.49 115.66 o 1 -27 0 165.24 149.04 91.52 o 2 -27 0 41.22 22.88 96.77 o 3 -27 0 119.40 50.80 103.28 o 4 -27 0 183.73 273.73 110.63 o 5 -27 0 19.07 -7.98 114.83 o 0 -26 0 180.86 191.86 86.91 o 1 -26 0 110.63 116.08 86.91 o 2 -26 0 615.60 682.44 97.61 o 3 -26 0 225.70 239.94 99.71 o 4 -26 0 135.26 179.48 106.64 o 5 -26 0 148.19 203.41 112.94 o 1 -25 0 96.67 57.94 85.02 o 2 -25 0 162.60 99.71 93.41 o 3 -25 0 183.77 262.61 100.76 o 4 -25 0 854.76 903.70 109.58 o 5 -25 0 56.09 24.77 110.84 o 0 -24 0 632.25 591.55 85.23 o 1 -24 0 200.10 153.24 85.02 o 2 -24 0 1142.76 1160.01 96.77 o 3 -24 0 13.29 23.51 95.30 o 4 -24 0 377.76 338.39 105.38 o 5 -24 0 138.31 49.54 110.84 o 6 -24 0 126.46 145.89 118.18 o 1 -23 0 16.83 14.90 82.29 o 2 -23 0 94.93 161.22 90.47 o 3 -23 0 191.96 197.32 94.04 o 4 -23 0 504.52 551.24 104.75 o 5 -23 0 90.69 82.08 108.95 o 6 -23 0 186.05 170.03 117.13 o 0 -22 0 254.29 295.77 78.09 o 1 -22 0 433.72 420.68 81.24 o 2 -22 0 944.84 888.37 92.15 o 3 -22 0 193.00 271.84 93.83 o 4 -22 0 801.08 869.06 102.86 o 5 -22 0 7.52 -7.77 107.27 o 6 -22 0 188.14 103.28 117.13 o 1 -21 0 266.94 254.63 76.62 o 2 -21 0 2305.50 2413.01 96.56 o 3 -21 0 141.33 111.05 91.10 o 4 -21 0 709.77 750.46 101.60 o 5 -21 0 95.90 111.47 140.23 o 6 -21 0 160.57 188.93 114.83 o 0 -20 0 5138.49 5282.79 94.25 o 1 -20 0 193.24 175.07 73.68 o 2 -20 0 1031.21 871.16 87.12 o 3 -20 0 114.55 134.56 90.68 o 4 -20 0 395.30 387.93 99.50 o 5 -20 0 89.19 114.83 105.17 o 6 -20 0 108.21 121.12 113.57 o 1 -19 0 1007.05 898.03 74.52 o 2 -19 0 3698.61 3652.99 97.40 o 3 -19 0 41.26 44.92 87.75 o 4 -19 0 437.00 381.42 96.56 o 5 -19 0 177.84 175.49 103.49 o 6 -19 0 223.55 221.25 112.73 o 7 -19 0 14.76 8.19 121.33 o 0 -18 0 14711.77 14470.69 117.55 o 1 -18 0 161.71 140.02 67.80 o 2 -18 0 332.26 258.41 79.98 o 3 -18 0 584.49 510.52 87.96 o 4 -18 0 1016.47 964.57 99.92 o 5 -18 0 191.52 216.22 102.86 o 6 -18 0 2.01 41.56 111.89 o 7 -18 0 58.99 78.09 120.07 o 1 -17 0 59.39 45.97 65.07 o 2 -17 0 6057.98 5969.01 101.18 o 3 -17 0 29.43 84.60 83.13 o 4 -17 0 295.31 226.92 94.67 o 5 -17 0 115.73 144.84 102.65 o 6 -17 0 76.30 29.81 109.58 o 7 -17 0 5.04 33.59 117.97 o 0 -16 0 12686.05 12527.48 103.07 o 1 -16 0 275.77 222.93 62.98 o 2 -16 0 1440.92 1394.48 82.92 o 3 -16 0 296.29 244.13 82.92 o 4 -16 0 939.34 995.85 97.61 o 5 -16 0 47.54 53.74 101.18 o 6 -16 0 147.06 38.21 110.21 o 7 -16 0 55.09 60.25 120.07 o 1 -15 0 1312.93 1235.58 65.28 o 2 -15 0 8335.64 8285.67 104.33 o 3 -15 0 13.89 -73.47 79.14 o 4 -15 0 251.98 304.38 91.52 o 5 -15 0 391.39 423.19 102.86 o 6 -15 0 3.24 -69.48 110.42 o 7 -15 0 17.87 81.45 117.13 o 0 -14 0 8911.65 8290.08 82.92 o 1 -14 0 622.55 588.82 58.99 o 2 -14 0 2106.19 1773.39 79.56 o 3 -14 0 1268.45 1308.84 83.55 o 4 -14 0 353.70 401.57 91.10 o 5 -14 0 265.32 284.02 98.87 o 6 -14 0 156.93 142.11 109.79 o 7 -14 0 13.08 -20.78 117.97 o 1 -13 0 810.36 766.83 56.47 o 2 -13 0 6788.23 6799.87 94.04 o 3 -13 0 341.34 367.15 78.30 o 4 -13 0 2657.03 2552.60 101.60 o 5 -13 0 35.17 -15.74 96.98 o 6 -13 0 382.85 415.85 109.37 o 7 -13 0 125.35 125.95 118.81 o 0 -12 0 13828.16 13624.51 88.17 o 1 -12 0 510.74 593.65 52.90 o 2 -12 0 3404.93 3250.37 79.56 o 3 -12 0 1652.28 1647.85 83.13 o 4 -12 0 1068.77 1024.82 92.57 o 5 -12 0 482.16 510.52 99.29 o 6 -12 0 306.47 358.75 110.63 o 7 -12 0 128.84 55.21 117.13 o 1 -11 0 252.01 264.29 49.12 o 2 -11 0 4432.45 4511.97 79.56 o 3 -11 0 990.84 1025.87 77.67 o 4 -11 0 3379.60 3259.18 99.92 o 5 -11 0 119.28 68.43 96.98 o 6 -11 0 980.91 978.43 111.26 o 7 -11 0 258.47 186.20 118.60 o 8 -11 0 56.15 37.16 126.37 o 0 -10 0 5885.18 5652.25 59.20 o 1 -10 0 605.81 665.65 48.28 o 2 -10 0 5114.40 5245.22 79.56 o 3 -10 0 920.08 963.31 75.78 o 4 -10 0 1568.52 1479.29 91.52 o 5 -10 0 585.36 551.87 98.66 o 6 -10 0 1351.45 1360.69 113.36 o 7 -10 0 59.64 63.61 116.29 o 8 -10 0 79.46 5.88 125.32 o 1 -9 0 3620.35 3833.73 57.73 o 2 -9 0 741.69 775.23 59.20 o 3 -9 0 575.36 612.54 71.79 o 4 -9 0 3084.87 2897.71 96.35 o 5 -9 0 432.09 500.65 97.40 o 6 -9 0 1099.23 1110.68 111.47 o 7 -9 0 200.31 214.54 116.50 o 8 -9 0 60.56 20.78 124.90 o 0 -8 0 1466.34 1528.20 37.79 o 1 -8 0 1796.28 1856.51 48.70 o 2 -8 0 7134.21 7131.96 80.40 o 3 -8 0 56.43 91.31 68.01 o 4 -8 0 3080.87 3126.10 96.35 o 5 -8 0 439.36 394.44 96.35 o 6 -8 0 1272.01 1250.27 110.21 o 7 -8 0 218.92 205.93 115.45 o 8 -8 0 88.67 40.93 124.48 o 1 -7 0 680.89 688.32 41.77 o 2 -7 0 3831.47 4027.90 68.85 o 3 -7 0 1366.43 1393.64 72.84 o 4 -7 0 3437.05 3112.45 96.77 o 5 -7 0 427.50 470.01 96.98 o 6 -7 0 1422.30 1577.53 112.52 o 7 -7 0 193.39 154.29 116.71 o 8 -7 0 165.40 59.20 124.90 o 0 -6 0 11501.84 10467.55 52.90 o 1 -6 0 3774.62 4094.24 51.22 o 2 -6 0 5336.19 5434.98 72.63 o 3 -6 0 1182.58 1202.83 70.95 o 4 -6 0 4507.73 4441.65 102.44 o 5 -6 0 1341.08 1348.72 99.29 o 6 -6 0 445.35 528.36 109.16 o 7 -6 0 259.20 252.32 116.08 o 8 -6 0 170.74 118.81 125.11 o 1 -5 0 5165.79 5925.35 53.53 o 2 -5 0 10391.98 10174.51 85.44 o 3 -5 0 412.70 454.26 66.96 o 4 -5 0 4918.85 4991.22 103.49 o 5 -5 0 192.37 238.26 94.88 o 6 -5 0 967.89 1026.08 109.16 o 7 -5 0 76.04 131.41 115.24 o 8 -5 0 184.86 242.67 124.27 o 0 -4 0 342.91 311.10 17.84 o 1 -4 0 902.90 989.13 34.01 o 2 -4 0 8886.50 8892.33 81.03 o 3 -4 0 123.66 220.20 65.91 o 4 -4 0 2904.27 3116.23 94.46 o 5 -4 0 1798.80 1788.71 100.55 o 6 -4 0 255.91 249.59 106.43 o 7 -4 0 279.69 264.29 114.41 o 8 -4 0 109.22 69.27 122.38 o 1 -3 0 1870.56 2103.38 36.32 o 2 -3 0 15091.79 15255.15 96.35 o 3 -3 0 312.69 467.70 65.07 o 4 -3 0 2589.77 2812.27 93.83 o 5 -3 0 104.65 89.84 93.41 o 6 -3 0 76.70 141.69 106.01 o 7 -3 0 19.59 1.05 116.29 o 8 -3 0 50.00 75.57 124.69 o 0 -2 0 30231.65 24264.82 348.04 o 1 -2 0 3797.21 3676.92 39.67 o 2 -2 0 6799.13 7043.37 77.46 o 3 -2 0 1017.30 1089.05 66.96 o 4 -2 0 3182.29 3156.11 94.04 o 5 -2 0 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39.90 -22.25 113.15 o 8 10 0 95.68 129.31 126.37 o 1 11 0 358.35 370.09 46.39 o 2 11 0 4405.81 4746.66 77.04 o 3 11 0 971.98 919.86 73.05 o 4 11 0 3555.95 3358.06 98.24 o 5 11 0 78.55 47.65 91.52 o 6 11 0 1007.94 924.06 108.53 o 7 11 0 257.07 262.19 115.45 o 8 11 0 60.19 70.95 125.11 o 0 12 0 13792.87 13686.64 85.65 o 1 12 0 583.02 604.56 50.17 o 2 12 0 3292.61 3388.07 75.57 o 3 12 0 1622.37 1608.18 77.67 o 4 12 0 1104.80 1030.28 89.22 o 5 12 0 583.33 626.39 95.72 o 6 12 0 278.44 320.54 102.65 o 7 12 0 140.83 181.58 115.87 o 1 13 0 697.81 701.97 53.74 o 2 13 0 6659.53 6722.20 90.26 o 3 13 0 311.84 377.64 74.10 o 4 13 0 2667.66 2634.26 97.19 o 5 13 0 14.65 -25.40 92.99 o 6 13 0 343.64 358.12 106.43 o 7 13 0 145.86 61.09 116.50 o 0 14 0 8786.07 8281.89 78.30 o 1 14 0 611.91 588.61 56.05 o 2 14 0 1892.23 1833.63 72.84 o 3 14 0 1362.29 1281.13 80.61 o 4 14 0 378.32 354.55 86.91 o 5 14 0 183.34 200.89 95.51 o 6 14 0 158.61 224.61 103.91 o 7 14 0 11.38 -1.26 114.62 o 1 15 0 1356.09 1373.07 61.72 o 2 15 0 7933.45 8120.88 99.29 o 3 15 0 45.23 63.19 75.57 o 4 15 0 228.17 175.70 87.54 o 5 15 0 445.96 407.03 96.35 o 6 15 0 3.00 53.53 103.07 o 7 15 0 17.75 14.69 117.34 o 0 16 0 12637.58 12676.73 98.45 o 1 16 0 264.28 188.51 58.36 o 2 16 0 1520.24 1396.58 78.51 o 3 16 0 237.14 278.14 78.51 o 4 16 0 791.78 787.19 90.68 o 5 16 0 42.58 51.01 95.09 o 6 16 0 170.42 156.60 105.38 o 7 16 0 60.69 85.23 117.76 o 1 17 0 89.37 91.52 60.88 o 2 17 0 6151.91 6505.14 98.03 o 3 17 0 25.58 52.06 79.77 o 4 17 0 272.60 192.49 90.05 o 5 17 0 108.70 88.59 98.24 o 6 17 0 55.56 27.08 105.80 o 7 17 0 6.02 -26.24 116.29 o 0 18 0 14770.58 15017.31 113.36 o 1 18 0 210.47 180.32 63.61 o 2 18 0 372.72 279.40 77.25 o 3 18 0 605.48 525.63 84.18 o 4 18 0 1155.13 1187.93 96.35 o 5 18 0 213.41 120.07 98.45 o 6 18 0 3.42 -23.51 106.64 o 7 18 0 56.08 54.37 120.70 o 1 19 0 921.63 806.29 69.06 o 2 19 0 3782.30 4049.94 92.57 o 3 19 0 47.90 101.39 82.71 o 4 19 0 455.66 434.11 94.46 o 5 19 0 156.18 142.74 99.29 o 6 19 0 244.22 185.99 108.32 o 7 19 0 14.10 40.09 122.38 o 0 20 0 5153.50 5186.65 88.38 o 1 20 0 211.42 212.65 69.06 o 2 20 0 1140.97 1012.22 82.92 o 3 20 0 94.73 118.18 83.97 o 4 20 0 532.39 501.70 96.35 o 5 20 0 56.48 72.21 98.45 o 6 20 0 128.07 10.50 109.37 o 1 21 0 278.00 286.33 71.79 o 2 21 0 2383.84 2643.08 91.52 o 3 21 0 149.38 135.19 86.91 o 4 21 0 829.29 750.67 98.87 o 5 21 0 108.27 156.60 101.18 o 6 21 0 148.39 162.06 111.47 o 0 22 0 213.22 213.07 71.37 o 1 22 0 468.25 450.06 74.52 o 2 22 0 762.43 729.67 85.02 o 3 22 0 191.44 162.27 89.22 o 4 22 0 666.04 667.75 100.13 o 5 22 0 3.64 5.25 98.87 o 6 22 0 197.95 177.80 111.05 o 1 23 0 2.01 11.76 74.73 o 2 23 0 119.09 175.07 84.18 o 3 23 0 218.48 255.05 91.10 o 4 23 0 444.17 438.31 99.08 o 5 23 0 78.39 113.57 99.92 o 6 23 0 194.77 166.04 117.76 o 0 24 0 619.29 522.91 78.51 o 1 24 0 183.38 152.19 78.72 o 2 24 0 1216.42 1278.19 91.31 o 3 24 0 9.32 24.98 90.68 o 4 24 0 350.43 276.04 101.60 o 5 24 0 129.35 110.42 103.07 o 6 24 0 118.29 161.22 120.91 o 1 25 0 89.62 95.72 80.61 o 2 25 0 149.60 143.79 85.65 o 3 25 0 169.33 145.05 94.46 o 4 25 0 783.62 739.96 104.54 o 5 25 0 63.79 -7.77 104.96 o 0 26 0 118.01 111.68 80.82 o 1 26 0 98.27 122.59 81.24 o 2 26 0 575.29 675.73 91.52 o 3 26 0 180.67 203.83 95.09 o 4 26 0 163.58 147.78 103.07 o 5 26 0 158.31 139.18 104.33 o 1 27 0 231.09 333.98 120.07 o 2 27 0 57.54 38.41 90.26 o 3 27 0 95.87 71.16 95.72 o 4 27 0 189.38 225.45 103.70 o 5 27 0 17.94 -16.58 116.08 o 0 28 0 735.24 724.85 89.01 o 1 28 0 194.54 182.42 87.12 o 2 28 0 100.18 125.74 91.94 o 3 28 0 511.60 562.58 101.18 o 4 28 0 128.84 165.63 144.21 o 5 28 0 126.90 97.19 117.13 o 1 29 0 273.58 258.41 90.05 o 2 29 0 275.81 263.87 94.88 o 3 29 0 23.00 -20.57 100.13 o 4 29 0 169.29 130.78 107.48 o 0 30 0 1061.05 1008.03 96.35 o 1 30 0 31.91 26.24 90.47 o 2 30 0 155.07 139.81 133.93 o 3 30 0 159.61 188.51 102.65 o 4 30 0 7.51 37.37 113.15 o 1 31 0 80.87 116.71 93.20 o 2 31 0 278.44 229.44 98.66 o 3 31 0 3.10 -88.38 102.44 o 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