#------------------------------------------------------------------------------ #$Date: 2011-03-09 10:38:09 +0200 (Wed, 09 Mar 2011) $ #$Revision: 14261 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2228943.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_2228943_Fobs loop_ _publ_author_name 'Zhu, Song-Lei' _publ_section_title ; 4-Bromo-3-hydroxy-3-(4-hydroxy-2-oxo-2H-chromen-3-yl)indolin-2-one ; _journal_coeditor_code BH2329 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o307 _journal_volume 67 _journal_year 2011 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 113.307 _cell_angle_gamma 90.000 _cell_length_a 11.3583 _cell_length_b 13.4280 _cell_length_c 10.3596 _exptl_crystal_F_000 776.00 _reflns_d_resolution_high 0.8301 _[local]_cod_data_source_file bh2329Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' _060330b' _shelx_refln_list_code 4 _shelx_f_calc_maximum 218.82 _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+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' 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 0 853.44 840.80 11.51 o 3 0 0 8533.76 8300.63 55.27 o 4 0 0 4725.34 4317.58 41.74 o 5 0 0 19480.95 19528.43 109.15 o 6 0 0 400.68 340.99 10.35 o 7 0 0 912.55 823.30 16.45 o 8 0 0 1178.41 1128.81 19.98 o 9 0 0 2921.25 2986.58 43.53 o 10 0 0 113.47 99.41 9.48 o 11 0 0 787.53 737.05 35.43 o 12 0 0 227.51 240.42 25.44 o 2 1 0 37.36 29.87 2.33 o 3 1 0 10999.91 10566.37 48.48 o 4 1 0 761.23 739.04 8.09 o 5 1 0 910.77 959.44 9.91 o 6 1 0 3134.77 3165.00 22.79 o 7 1 0 90.19 90.12 5.21 o 8 1 0 554.99 554.19 10.42 o 9 1 0 2775.98 2819.32 39.38 o 10 1 0 11.89 14.85 3.23 o 11 1 0 6.45 9.49 3.18 o 12 1 0 354.64 365.31 17.10 o 0 2 0 1589.57 1600.33 16.35 o 1 2 0 721.33 711.51 5.95 o 2 2 0 190.04 197.80 4.51 o 3 2 0 3657.42 3548.04 22.09 o 4 2 0 129.70 109.68 4.34 o 5 2 0 2959.11 3177.87 26.51 o 6 2 0 254.76 293.87 7.16 o 7 2 0 87.11 76.44 5.05 o 8 2 0 2961.40 2975.01 23.77 o 9 2 0 19.91 19.18 4.09 o 10 2 0 48.84 38.65 5.64 o 11 2 0 82.75 64.14 8.36 o 12 2 0 683.44 674.08 24.45 o 1 3 0 9325.28 9083.53 61.31 o 2 3 0 22773.00 20727.18 106.13 o 3 3 0 1087.12 1027.62 9.03 o 4 3 0 31.08 35.44 3.07 o 5 3 0 1165.99 1164.28 12.60 o 6 3 0 1847.46 1722.21 17.57 o 7 3 0 4478.75 4456.08 36.46 o 8 3 0 17.23 25.96 4.33 o 9 3 0 2266.76 2241.92 45.23 o 10 3 0 1459.97 1484.47 28.27 o 11 3 0 1411.21 1481.68 28.61 o 12 3 0 243.60 246.96 18.13 o 0 4 0 337.18 418.28 8.53 o 1 4 0 1076.11 1082.17 9.49 o 2 4 0 1644.44 1616.68 13.14 o 3 4 0 3052.21 3163.36 20.40 o 4 4 0 2561.23 2803.31 24.65 o 5 4 0 16.04 19.35 2.79 o 6 4 0 1132.73 1191.23 14.13 o 7 4 0 195.00 204.40 7.29 o 8 4 0 105.49 96.53 6.67 o 9 4 0 49.36 36.48 5.74 o 10 4 0 72.88 70.07 7.22 o 11 4 0 150.22 134.98 11.32 o 12 4 0 209.68 211.27 17.02 o 1 5 0 6703.37 6510.58 34.84 o 2 5 0 5685.85 5524.95 30.62 o 3 5 0 5831.33 5975.72 33.24 o 4 5 0 2120.46 2335.45 18.08 o 5 5 0 23.16 17.65 3.28 o 6 5 0 2943.18 2963.98 25.73 o 7 5 0 572.22 538.15 10.66 o 8 5 0 194.53 187.72 7.68 o 9 5 0 733.61 709.40 17.00 o 10 5 0 98.87 93.40 7.63 o 11 5 0 320.52 324.67 16.42 o 0 6 0 16673.88 16143.77 128.90 o 1 6 0 2848.48 2738.86 19.97 o 2 6 0 2115.34 2206.47 17.72 o 3 6 0 2447.41 2524.60 19.12 o 4 6 0 8715.66 8852.41 49.53 o 5 6 0 5647.41 5708.30 38.60 o 6 6 0 335.35 329.91 9.05 o 7 6 0 36.68 37.91 4.83 o 8 6 0 1898.89 1900.65 24.56 o 9 6 0 1763.72 1832.84 37.14 o 10 6 0 28.62 35.23 9.48 o 11 6 0 397.32 396.97 16.73 o 1 7 0 155.10 180.11 6.88 o 2 7 0 2.72 7.70 3.00 o 3 7 0 123.25 128.02 5.78 o 4 7 0 799.14 817.72 12.57 o 5 7 0 2395.42 2460.98 29.91 o 6 7 0 124.91 118.24 6.32 o 7 7 0 232.85 209.18 9.07 o 8 7 0 33.99 22.40 4.06 o 9 7 0 52.03 45.86 5.54 o 10 7 0 678.89 669.09 21.93 o 11 7 0 27.33 30.36 8.96 o 0 8 0 9360.55 9651.80 129.69 o 1 8 0 1898.50 1732.73 17.63 o 2 8 0 1033.96 1069.36 15.05 o 3 8 0 1784.58 1715.63 19.78 o 4 8 0 4037.13 4145.44 35.96 o 5 8 0 1997.47 1927.25 19.88 o 6 8 0 196.73 194.20 8.62 o 7 8 0 7.71 17.32 5.11 o 8 8 0 540.93 574.48 17.56 o 9 8 0 997.18 993.82 26.57 o 10 8 0 78.27 81.98 9.57 o 1 9 0 456.33 430.56 9.76 o 2 9 0 9209.07 9687.54 63.19 o 3 9 0 5848.69 6137.02 54.96 o 4 9 0 423.54 418.49 12.75 o 5 9 0 2595.71 2608.24 30.34 o 6 9 0 236.45 227.14 10.86 o 7 9 0 1855.53 1883.69 27.23 o 8 9 0 11.67 12.38 4.28 o 9 9 0 24.63 23.54 6.82 o 10 9 0 907.77 970.37 40.52 o 0 10 0 36.73 70.97 9.00 o 1 10 0 284.50 311.58 9.17 o 2 10 0 76.99 70.91 5.70 o 3 10 0 696.08 689.48 14.67 o 4 10 0 32.12 41.20 5.58 o 5 10 0 0.02 1.86 5.83 o 6 10 0 636.87 592.26 16.83 o 7 10 0 8.85 23.74 7.96 o 8 10 0 867.74 859.39 29.16 o 9 10 0 2.42 11.88 6.19 o 1 11 0 3052.70 3159.39 32.33 o 2 11 0 2992.93 3027.24 34.31 o 3 11 0 1594.46 1460.90 25.45 o 4 11 0 266.94 248.76 12.68 o 5 11 0 2555.58 2545.11 53.11 o 6 11 0 361.73 363.13 14.12 o 7 11 0 30.19 33.20 5.35 o 8 11 0 28.82 26.23 7.93 o 9 11 0 50.58 78.06 11.38 o 0 12 0 1261.38 1265.08 39.49 o 1 12 0 90.94 91.28 9.92 o 2 12 0 546.88 547.49 19.85 o 3 12 0 303.23 287.41 17.19 o 4 12 0 1324.95 1357.64 35.14 o 5 12 0 597.37 587.70 19.39 o 6 12 0 80.57 83.04 9.62 o 7 12 0 198.80 172.10 13.54 o 8 12 0 208.75 229.09 16.12 o 1 13 0 342.23 344.72 16.06 o 2 13 0 98.05 97.83 11.88 o 3 13 0 687.15 699.89 25.78 o 4 13 0 127.92 118.78 12.58 o 5 13 0 79.80 62.90 8.51 o 6 13 0 7.96 7.62 5.35 o 7 13 0 79.69 51.41 8.54 o 0 14 0 3437.07 3706.42 110.86 o 1 14 0 2687.41 2778.16 63.08 o 2 14 0 177.16 155.57 13.08 o 3 14 0 446.90 449.96 31.30 o 4 14 0 1727.34 1779.21 45.28 o 5 14 0 117.90 106.10 13.06 o 6 14 0 293.75 265.00 16.68 o 1 15 0 1220.20 1229.98 32.45 o 2 15 0 531.17 530.97 32.99 o 3 15 0 162.03 161.22 12.96 o 4 15 0 2.22 -1.99 5.23 o 0 16 0 166.18 160.49 25.53 o 1 16 0 470.03 478.72 23.76 o -12 1 1 1323.81 1376.93 52.05 o -11 1 1 737.45 739.02 20.57 o -10 1 1 7.54 10.15 3.50 o -9 1 1 1938.05 1982.62 27.76 o -8 1 1 2590.47 2513.72 21.54 o -7 1 1 4425.28 4584.19 30.92 o -6 1 1 829.19 832.41 9.53 o -5 1 1 3297.85 3277.62 21.77 o -4 1 1 10930.57 10646.61 56.90 o -3 1 1 2237.79 2155.45 21.78 o -2 1 1 6828.56 6742.61 49.36 o 1 1 1 79.52 70.95 2.91 o 2 1 1 1530.54 1580.05 11.52 o 3 1 1 526.08 567.43 7.09 o 4 1 1 8655.81 8722.47 42.88 o 5 1 1 7675.71 7579.55 36.87 o 6 1 1 391.45 339.01 8.04 o 7 1 1 1.54 10.17 3.76 o 8 1 1 1929.12 1920.87 24.06 o 9 1 1 5121.75 5081.75 70.85 o 10 1 1 1921.41 1931.64 44.05 o 11 1 1 528.89 466.16 17.77 o 12 1 1 1350.56 1378.15 41.44 o -12 2 1 131.03 120.01 11.68 o -11 2 1 2425.40 2568.91 51.06 o -10 2 1 2697.68 2832.44 33.16 o -9 2 1 5012.29 5134.81 53.28 o -8 2 1 647.37 652.74 10.30 o -7 2 1 2017.43 1982.78 17.81 o -6 2 1 8719.54 9136.78 41.25 o -5 2 1 9172.42 9464.28 70.60 o -4 2 1 322.55 313.24 5.13 o -3 2 1 51.00 64.16 3.21 o -2 2 1 16494.20 15644.97 82.02 o -1 2 1 1891.05 1799.82 11.85 o 0 2 1 7280.51 7001.90 32.17 o 1 2 1 2168.17 2205.98 13.90 o 2 2 1 8410.44 8268.76 42.96 o 3 2 1 4033.98 3936.04 23.14 o 4 2 1 3383.17 3388.50 21.85 o 5 2 1 608.79 630.77 9.35 o 6 2 1 1025.67 974.30 12.92 o 7 2 1 3948.47 4031.25 28.31 o 8 2 1 1966.00 1994.40 22.79 o 9 2 1 17.41 15.14 4.16 o 10 2 1 321.31 323.38 12.78 o 11 2 1 1356.92 1352.77 42.51 o -12 3 1 4.73 9.80 3.79 o -11 3 1 190.97 173.63 9.99 o -10 3 1 10.47 14.45 3.92 o -9 3 1 1585.83 1597.16 20.35 o -8 3 1 9.27 7.33 2.73 o -7 3 1 320.91 328.21 7.57 o -6 3 1 192.38 235.52 6.09 o -5 3 1 612.45 729.40 8.13 o -4 3 1 98.26 82.63 3.53 o -3 3 1 61.82 52.46 3.61 o -2 3 1 818.50 795.73 7.91 o -1 3 1 21.63 43.88 3.03 o 0 3 1 8141.88 7809.56 38.96 o 1 3 1 67.29 96.44 4.30 o 2 3 1 57.72 78.27 3.78 o 3 3 1 65.42 58.03 4.17 o 4 3 1 3710.45 3864.50 24.43 o 5 3 1 2345.41 2593.57 20.65 o 6 3 1 468.30 474.06 9.98 o 7 3 1 348.45 336.72 9.00 o 8 3 1 165.88 180.64 8.53 o 9 3 1 76.41 74.45 6.33 o 10 3 1 103.52 112.99 8.67 o 11 3 1 26.50 15.15 4.64 o -12 4 1 130.58 138.96 15.54 o -11 4 1 916.57 937.01 19.61 o -10 4 1 3290.40 3325.32 71.70 o -9 4 1 553.67 534.82 11.82 o -8 4 1 1.22 7.79 2.70 o -7 4 1 1568.68 1581.01 16.85 o -6 4 1 7813.22 7858.47 49.98 o -5 4 1 1383.00 1257.08 12.05 o -4 4 1 191.87 172.94 5.22 o -3 4 1 7226.52 6907.51 47.68 o -2 4 1 6252.25 5928.27 43.63 o -1 4 1 3746.38 3741.05 21.61 o 0 4 1 200.24 204.78 5.54 o 1 4 1 2500.69 2313.90 17.44 o 2 4 1 4480.40 4394.36 25.80 o 3 4 1 9122.97 8919.79 45.18 o 4 4 1 17.28 37.03 4.16 o 5 4 1 951.18 1014.42 12.86 o 6 4 1 5490.17 5534.04 40.26 o 7 4 1 6341.33 6310.60 38.26 o 8 4 1 727.73 695.73 14.11 o 9 4 1 264.53 258.40 11.35 o 10 4 1 600.83 612.94 22.66 o 11 4 1 1728.34 1735.51 45.36 o -12 5 1 70.07 45.93 13.87 o -11 5 1 317.37 320.05 14.83 o -10 5 1 189.44 190.08 7.97 o -9 5 1 2237.40 2243.62 35.19 o -8 5 1 924.61 918.44 15.93 o -7 5 1 3641.18 3656.08 25.61 o -6 5 1 101.97 96.80 5.22 o -5 5 1 344.09 273.95 6.73 o -4 5 1 2302.64 2189.52 16.72 o -3 5 1 1512.28 1373.98 11.76 o -2 5 1 1517.33 1635.43 12.62 o -1 5 1 9.35 11.20 3.45 o 0 5 1 10387.95 10256.23 49.99 o 1 5 1 3283.00 3063.97 20.15 o 2 5 1 851.58 873.60 9.92 o 3 5 1 984.38 946.64 11.40 o 4 5 1 4036.84 4123.43 29.30 o 5 5 1 2868.14 2812.63 24.45 o 6 5 1 5962.99 6205.57 41.16 o 7 5 1 4.97 10.47 3.48 o 8 5 1 1114.51 1118.44 22.28 o 9 5 1 3619.98 3569.50 63.46 o 10 5 1 217.21 211.74 11.75 o 11 5 1 149.66 147.45 12.51 o -12 6 1 1.89 6.34 9.27 o -11 6 1 92.13 109.88 13.81 o -10 6 1 269.26 249.21 12.53 o -9 6 1 111.64 114.10 6.96 o -8 6 1 60.90 66.27 6.26 o -7 6 1 437.70 438.88 9.54 o -6 6 1 120.14 107.73 5.42 o -5 6 1 1551.88 1573.18 16.39 o -4 6 1 655.30 708.40 10.41 o -3 6 1 2767.49 3100.72 21.13 o -2 6 1 466.95 425.55 7.57 o -1 6 1 6.96 8.99 2.39 o 0 6 1 644.06 660.76 9.11 o 1 6 1 236.71 231.07 6.68 o 2 6 1 465.09 494.65 8.87 o 3 6 1 168.34 177.72 6.44 o 4 6 1 948.88 986.59 13.29 o 5 6 1 99.77 98.75 6.16 o 6 6 1 738.71 776.86 13.91 o 7 6 1 1017.71 994.21 16.28 o 8 6 1 111.10 97.87 8.38 o 9 6 1 32.06 32.39 7.27 o 10 6 1 1.45 14.23 6.65 o 11 6 1 1099.74 1132.30 37.20 o -11 7 1 1003.02 1049.14 51.67 o -10 7 1 37.55 23.57 4.90 o -9 7 1 2792.11 2788.96 63.69 o -8 7 1 2929.03 2993.42 49.85 o -7 7 1 2310.82 2314.92 27.60 o -6 7 1 415.15 421.94 9.52 o -5 7 1 1896.04 1832.39 19.44 o -4 7 1 3982.69 4021.95 30.74 o -3 7 1 679.65 522.63 10.24 o -2 7 1 799.22 762.11 10.90 o -1 7 1 1009.84 1008.71 12.64 o 0 7 1 3903.96 3960.99 25.12 o 1 7 1 4137.32 4073.23 27.58 o 2 7 1 104.40 137.71 6.06 o 3 7 1 809.65 869.52 12.79 o 4 7 1 3481.89 3549.51 33.61 o 5 7 1 2554.75 2515.05 24.00 o 6 7 1 1055.99 1036.52 18.11 o 7 7 1 54.92 32.53 4.82 o 8 7 1 2891.20 2922.51 53.99 o 9 7 1 1482.86 1481.00 40.05 o 10 7 1 398.21 432.67 24.15 o -11 8 1 101.23 94.56 15.85 o -10 8 1 740.50 767.25 22.45 o -9 8 1 1575.09 1510.56 41.04 o -8 8 1 235.65 227.60 10.29 o -7 8 1 113.37 119.63 7.38 o -6 8 1 1559.52 1554.01 21.00 o -5 8 1 1735.78 1703.04 18.50 o -4 8 1 85.29 91.01 6.03 o -3 8 1 24.31 16.41 3.38 o -2 8 1 177.75 123.68 6.23 o -1 8 1 1372.47 1274.68 14.89 o 0 8 1 1818.62 1894.09 19.55 o 1 8 1 627.40 646.66 12.56 o 2 8 1 4244.73 4262.55 32.16 o 3 8 1 1274.61 1268.83 22.85 o 4 8 1 347.32 342.06 9.37 o 5 8 1 382.30 397.86 10.16 o 6 8 1 181.55 161.18 9.26 o 7 8 1 2570.36 2454.83 31.48 o 8 8 1 167.32 159.99 11.31 o 9 8 1 7.95 12.58 6.74 o 10 8 1 429.28 414.09 19.06 o -10 9 1 15.09 11.60 4.28 o -9 9 1 242.34 247.38 13.75 o -8 9 1 1946.28 1936.58 38.97 o -7 9 1 2912.24 2873.78 49.02 o -6 9 1 113.84 111.63 9.36 o -5 9 1 838.69 818.85 14.89 o -4 9 1 209.19 216.21 8.10 o -3 9 1 103.12 100.60 5.98 o -2 9 1 506.39 538.78 11.50 o -1 9 1 119.37 131.84 6.42 o 0 9 1 2388.22 2410.39 28.08 o 1 9 1 11.12 13.24 2.90 o 2 9 1 174.58 181.22 7.40 o 3 9 1 553.87 552.81 11.37 o 4 9 1 794.43 756.46 14.62 o 5 9 1 663.91 677.92 15.97 o 6 9 1 239.76 211.12 9.71 o 7 9 1 984.37 859.14 23.34 o 8 9 1 83.39 87.28 8.27 o 9 9 1 894.83 942.97 27.33 o -10 10 1 1373.72 1430.69 54.61 o -9 10 1 497.27 549.75 18.67 o -8 10 1 25.59 29.87 5.19 o -7 10 1 874.43 866.30 23.23 o -6 10 1 3491.63 3652.60 60.55 o -5 10 1 1763.66 1793.17 28.04 o -4 10 1 98.95 91.74 6.57 o -3 10 1 574.90 564.12 11.93 o -2 10 1 3818.75 3991.02 30.39 o -1 10 1 3732.51 3829.60 29.52 o 0 10 1 81.64 86.77 6.06 o 1 10 1 34.29 25.53 4.51 o 2 10 1 323.80 306.84 9.20 o 3 10 1 1873.91 1821.44 28.03 o 4 10 1 215.62 205.46 9.96 o 5 10 1 32.63 34.60 4.67 o 6 10 1 705.78 702.09 33.04 o 7 10 1 3386.52 3350.67 75.74 o 8 10 1 1474.33 1503.13 35.35 o 9 10 1 101.81 99.24 12.96 o -9 11 1 406.59 392.20 23.90 o -8 11 1 456.52 459.79 18.63 o -7 11 1 2031.40 1927.34 81.48 o -6 11 1 20.69 15.74 5.53 o -5 11 1 46.75 40.10 7.35 o -4 11 1 741.92 734.85 18.44 o -3 11 1 504.44 490.09 13.72 o -2 11 1 40.86 39.15 5.07 o -1 11 1 84.90 80.86 6.34 o 0 11 1 349.27 332.96 9.96 o 1 11 1 1039.92 1069.40 21.56 o 2 11 1 1117.30 1115.58 21.49 o 3 11 1 126.11 112.80 8.20 o 4 11 1 886.87 848.25 23.23 o 5 11 1 64.04 50.76 8.12 o 6 11 1 357.05 323.90 15.74 o 7 11 1 17.30 24.97 6.78 o 8 11 1 122.79 104.71 11.39 o -8 12 1 314.57 312.41 16.59 o -7 12 1 333.05 299.19 15.38 o -6 12 1 521.67 498.55 15.93 o -5 12 1 472.50 448.56 15.44 o -4 12 1 174.79 179.82 11.32 o -3 12 1 6.31 13.68 5.04 o -2 12 1 217.56 205.42 12.46 o -1 12 1 9.54 14.99 4.22 o 0 12 1 1.55 9.36 5.81 o 1 12 1 448.90 430.83 15.54 o 2 12 1 2310.33 2409.73 78.57 o 3 12 1 687.56 667.72 28.08 o 4 12 1 5.01 6.22 7.84 o 5 12 1 19.29 23.18 6.00 o 6 12 1 117.18 124.35 12.03 o 7 12 1 1333.31 1367.13 39.40 o -7 13 1 437.99 461.96 18.51 o -6 13 1 66.05 67.09 10.74 o -5 13 1 633.66 639.53 35.44 o -4 13 1 1884.40 1999.75 54.75 o -3 13 1 1075.67 1114.07 28.98 o -2 13 1 61.62 68.35 9.61 o -1 13 1 2955.51 3063.30 64.50 o 0 13 1 932.61 927.61 27.99 o 1 13 1 175.01 176.65 12.24 o 2 13 1 107.48 111.56 11.31 o 3 13 1 429.74 404.38 20.42 o 4 13 1 1105.53 1095.34 32.08 o 5 13 1 1622.36 1652.16 37.75 o 6 13 1 395.87 416.40 18.27 o -6 14 1 113.35 108.40 11.42 o -5 14 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