#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/10/2221050.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_2221050_Fobs loop_ _publ_author_name 'Nallasivam, Angannan' 'Nethaji, Munirathinam' 'Vembu, Nagarajan' 'Ragunathan, Venkatraman' 'Sulochana, Nagarajan' _publ_section_title ; 6,8-Dibromo-5-hydroxy-4-oxo-2-phenyl-4H-chromen-7-yl acetate ; _journal_coeditor_code ER2060 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o568 _journal_volume 65 _journal_year 2009 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 104.501 _cell_angle_gamma 90.000 _cell_length_a 14.0723 _cell_length_b 5.5586 _cell_length_c 21.3331 _exptl_crystal_F_000 888.00 _reflns_d_resolution_high 0.7581 _[local]_cod_data_source_file er2060Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' re92_m in P2(1)/n' _shelx_refln_list_code 4 _shelx_F_calc_maximum 247.10 _shelx_F_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -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 18082.45 19329.80 432.41 o 4 0 0 263.10 231.20 15.74 o 6 0 0 445.63 407.99 18.34 o 8 0 0 11723.66 12312.67 235.20 o 10 0 0 1404.62 1361.71 43.89 o 12 0 0 1520.61 1498.49 51.31 o 14 0 0 85.70 37.37 31.78 o 16 0 0 1.14 -34.28 36.10 o 1 1 0 4518.81 4745.98 64.81 o 2 1 0 12566.98 13566.17 177.03 o 3 1 0 4093.12 4139.30 57.80 o 4 1 0 2342.87 2481.10 37.44 o 5 1 0 9082.73 9239.99 124.06 o 6 1 0 2481.20 2480.36 39.66 o 7 1 0 105.41 107.40 10.78 o 8 1 0 4535.68 4716.74 70.58 o 9 1 0 3.31 -6.50 12.08 o 10 1 0 1456.87 1450.19 43.86 o 11 1 0 95.30 132.69 18.63 o 12 1 0 602.00 602.72 26.87 o 13 1 0 564.52 574.48 33.16 o 14 1 0 55.56 73.21 22.69 o 15 1 0 3.07 57.31 29.76 o 16 1 0 96.85 103.36 30.96 o 17 1 0 28.14 33.48 32.56 o 0 2 0 5546.88 6126.69 121.74 o 1 2 0 3515.83 3587.12 53.77 o 2 2 0 7179.90 7479.52 103.50 o 3 2 0 2864.78 2787.66 44.39 o 4 2 0 1044.23 1065.19 23.17 o 5 2 0 7047.88 6971.54 108.48 o 6 2 0 1875.85 1698.06 36.36 o 7 2 0 3534.47 3352.42 60.40 o 8 2 0 504.46 469.67 24.66 o 9 2 0 2.68 23.67 14.93 o 10 2 0 930.01 815.58 29.52 o 11 2 0 20.06 11.69 17.62 o 12 2 0 78.69 74.77 20.30 o 13 2 0 91.15 69.06 21.88 o 14 2 0 168.83 210.33 28.08 o 15 2 0 207.93 237.35 29.89 o 16 2 0 0.26 36.58 28.93 o 17 2 0 0.28 -38.10 68.23 o 1 3 0 3853.64 3789.75 60.05 o 2 3 0 147.84 184.04 13.44 o 3 3 0 376.67 321.12 15.81 o 4 3 0 4366.56 4183.74 66.78 o 5 3 0 4307.94 4310.25 92.28 o 6 3 0 784.03 715.53 26.31 o 7 3 0 411.23 386.20 22.05 o 8 3 0 78.50 50.23 17.53 o 9 3 0 42.69 40.07 18.13 o 10 3 0 37.60 34.47 18.79 o 11 3 0 281.04 267.52 27.33 o 12 3 0 218.63 245.37 28.07 o 13 3 0 347.80 411.97 38.05 o 14 3 0 130.48 127.07 34.14 o 15 3 0 0.14 -9.93 45.94 o 16 3 0 16.94 55.27 78.56 o 0 4 0 3931.55 3687.52 87.93 o 1 4 0 1113.58 1077.65 28.50 o 2 4 0 1464.84 1386.90 32.97 o 3 4 0 957.04 955.94 31.83 o 4 4 0 44.68 64.12 18.64 o 5 4 0 2.32 10.66 18.19 o 6 4 0 306.20 347.19 24.71 o 7 4 0 172.31 156.87 22.23 o 8 4 0 215.69 246.08 36.88 o 9 4 0 909.11 943.67 45.27 o 10 4 0 82.62 71.17 29.16 o 11 4 0 15.18 33.44 29.79 o 12 4 0 6.05 11.17 30.84 o 13 4 0 269.08 327.55 40.03 o 14 4 0 11.13 33.17 40.93 o 1 5 0 827.15 850.46 31.77 o 2 5 0 5.88 -21.99 22.02 o 3 5 0 1019.78 1095.82 43.57 o 4 5 0 1.82 -0.15 22.60 o 5 5 0 312.86 299.92 34.81 o 6 5 0 75.52 52.35 28.62 o 7 5 0 455.55 506.23 40.26 o 8 5 0 25.04 -0.42 29.67 o 9 5 0 45.08 31.46 31.12 o 10 5 0 15.00 13.49 30.93 o 11 5 0 352.81 434.00 43.53 o 12 5 0 0.52 -20.39 34.39 o 0 6 0 688.58 660.89 81.13 o 1 6 0 365.66 360.91 69.35 o 2 6 0 644.48 742.48 82.25 o 3 6 0 0.37 18.07 38.84 o 4 6 0 27.95 70.56 39.30 o 5 6 0 27.63 49.21 31.40 o 6 6 0 113.91 78.09 41.07 o 7 6 0 50.06 5.52 31.80 o 8 6 0 200.91 205.16 39.37 o 9 6 0 123.79 77.65 36.83 o 10 6 0 0.20 -55.80 55.80 o 4 7 0 277.90 276.23 78.70 o 5 7 0 5.77 67.84 70.41 o -17 0 1 234.16 280.27 89.59 o -15 0 1 6.95 31.00 77.45 o -13 0 1 506.60 578.12 42.36 o -11 0 1 701.76 735.01 34.34 o -9 0 1 952.18 918.84 33.67 o -7 0 1 17019.60 17821.48 331.34 o -5 0 1 12221.21 12979.80 241.10 o -3 0 1 1160.17 1291.46 28.45 o 1 0 1 27427.21 30301.05 683.60 o 3 0 1 15459.99 16210.96 296.73 o 5 0 1 4483.40 4585.57 91.14 o 7 0 1 7.07 1.64 13.14 o 9 0 1 1984.50 2015.19 53.59 o 11 0 1 274.55 303.91 28.19 o 13 0 1 561.34 640.29 43.99 o 15 0 1 75.27 72.75 35.07 o 17 0 1 0.38 -39.31 39.31 o -17 1 1 27.36 10.66 35.48 o -16 1 1 37.88 32.88 27.98 o -15 1 1 282.30 353.48 30.23 o -14 1 1 0.84 33.11 21.70 o -13 1 1 207.82 208.94 23.04 o -12 1 1 402.98 431.07 24.45 o -11 1 1 72.37 75.44 17.85 o -10 1 1 380.04 384.95 20.58 o -9 1 1 3442.16 3296.41 53.80 o -8 1 1 2232.29 2286.89 39.72 o -7 1 1 3620.93 3545.49 54.15 o -6 1 1 1868.35 1945.13 32.54 o -5 1 1 8509.99 8680.64 116.93 o -4 1 1 21677.93 22700.88 293.86 o -3 1 1 502.53 555.49 26.42 o -2 1 1 761.43 786.09 16.54 o -1 1 1 1690.31 1838.04 27.67 o 0 1 1 5382.26 5809.03 78.34 o 1 1 1 107.25 103.95 7.09 o 2 1 1 347.55 331.84 10.19 o 3 1 1 23869.06 25454.75 328.75 o 4 1 1 3063.94 3069.89 45.22 o 5 1 1 38.59 52.53 7.79 o 6 1 1 405.34 397.10 16.46 o 7 1 1 32.35 34.71 10.11 o 8 1 1 1405.70 1467.48 30.08 o 9 1 1 1006.47 992.40 25.28 o 10 1 1 1070.98 1094.05 28.33 o 11 1 1 3754.95 3783.96 70.21 o 12 1 1 723.92 716.64 29.30 o 13 1 1 105.70 103.87 21.57 o 14 1 1 162.07 130.44 24.70 o 15 1 1 175.44 159.21 27.13 o 16 1 1 1.37 -7.05 30.40 o 17 1 1 24.09 -12.76 34.09 o -17 2 1 44.59 -10.48 68.46 o -16 2 1 34.91 24.77 27.56 o -15 2 1 9.76 -18.60 24.80 o -14 2 1 143.23 151.50 25.07 o -13 2 1 220.14 244.09 24.66 o -12 2 1 142.18 161.63 22.15 o -11 2 1 811.08 792.15 35.95 o -10 2 1 210.03 217.97 20.01 o -9 2 1 700.95 670.15 25.27 o -8 2 1 15.35 17.16 13.82 o -7 2 1 600.84 581.98 21.38 o -6 2 1 555.02 521.51 15.95 o -5 2 1 1827.88 1710.52 35.60 o -4 2 1 2045.99 2057.27 39.64 o -3 2 1 1811.68 1860.85 32.45 o -2 2 1 19948.37 20736.17 251.24 o -1 2 1 3953.29 4030.27 59.45 o 0 2 1 6407.29 6507.80 90.90 o 1 2 1 247.56 210.48 10.65 o 2 2 1 656.03 695.03 17.14 o 3 2 1 159.39 142.66 10.51 o 4 2 1 131.10 186.00 12.04 o 5 2 1 330.06 339.41 14.12 o 6 2 1 3745.41 3615.56 57.04 o 7 2 1 3028.54 2874.37 48.49 o 8 2 1 4760.06 4416.73 76.54 o 9 2 1 103.50 78.27 16.66 o 10 2 1 119.65 95.07 17.98 o 11 2 1 277.58 275.19 22.25 o 12 2 1 3.51 14.49 19.40 o 13 2 1 351.31 348.04 29.66 o 14 2 1 3.69 6.67 25.84 o 15 2 1 63.50 111.62 39.13 o 16 2 1 61.02 81.74 36.68 o 17 2 1 8.69 -24.81 70.41 o -16 3 1 28.63 -13.78 58.24 o -15 3 1 28.00 13.72 36.80 o -14 3 1 1.80 8.90 33.23 o -13 3 1 214.24 190.06 27.81 o -12 3 1 400.57 505.25 43.91 o -11 3 1 1230.88 1155.26 84.19 o -10 3 1 292.18 275.86 32.34 o -9 3 1 43.72 53.01 19.22 o -8 3 1 120.60 138.96 19.20 o -7 3 1 7.70 1.35 15.35 o -6 3 1 587.83 554.06 25.57 o -5 3 1 1276.53 1270.16 54.53 o -4 3 1 3483.48 3297.38 56.66 o -3 3 1 6702.99 6615.95 97.06 o -2 3 1 993.67 1182.33 26.63 o -1 3 1 16.36 7.39 10.36 o 0 3 1 3683.68 3857.76 65.43 o 1 3 1 2200.61 2158.90 39.26 o 2 3 1 167.40 159.04 13.20 o 3 3 1 319.33 267.48 15.19 o 4 3 1 231.23 241.89 15.40 o 5 3 1 3159.64 3048.43 59.40 o 6 3 1 2034.33 1841.90 65.58 o 7 3 1 21.28 29.39 16.78 o 8 3 1 463.33 433.16 24.10 o 9 3 1 1377.88 1302.67 72.32 o 10 3 1 103.59 105.67 22.12 o 11 3 1 16.80 -18.21 21.33 o 12 3 1 7.18 10.11 27.92 o 13 3 1 124.32 124.56 33.47 o 14 3 1 36.39 39.92 33.00 o 15 3 1 16.21 -13.32 33.97 o 16 3 1 1.12 106.00 75.41 o -14 4 1 1.06 -30.09 55.36 o -13 4 1 9.49 -4.73 31.48 o -12 4 1 20.54 6.78 30.96 o -11 4 1 105.45 53.41 29.75 o -10 4 1 48.38 60.25 32.42 o -9 4 1 330.22 356.25 27.59 o -8 4 1 712.39 811.52 33.24 o -7 4 1 2.45 -15.52 18.85 o -6 4 1 5.11 45.76 18.79 o -5 4 1 1.81 -13.31 17.73 o -4 4 1 1612.04 1579.92 41.87 o -3 4 1 80.53 76.76 18.00 o -2 4 1 184.46 201.65 16.86 o -1 4 1 3547.88 3450.53 59.58 o 0 4 1 1691.70 1637.10 35.66 o 1 4 1 1432.61 1311.80 31.55 o 2 4 1 1799.97 1756.99 38.08 o 3 4 1 14.91 -5.29 16.02 o 4 4 1 1663.58 1660.22 43.09 o 5 4 1 208.20 182.67 20.84 o 6 4 1 903.04 905.11 33.25 o 7 4 1 2450.10 2431.04 72.71 o 8 4 1 74.27 46.60 33.22 o 9 4 1 208.93 214.21 33.68 o 10 4 1 511.12 526.68 40.34 o 11 4 1 2.02 -27.99 28.37 o 12 4 1 123.78 194.49 35.34 o 13 4 1 6.71 7.75 33.05 o 14 4 1 35.49 11.35 39.28 o -13 5 1 1.66 22.70 53.50 o -12 5 1 0.61 -32.15 32.15 o -11 5 1 37.11 5.08 31.93 o -10 5 1 160.18 114.27 32.42 o -9 5 1 5.09 -12.14 30.00 o -8 5 1 13.87 28.94 28.82 o -7 5 1 44.02 24.83 29.76 o -6 5 1 1999.24 2126.72 60.67 o -5 5 1 0.55 -22.80 22.80 o -4 5 1 556.09 563.83 30.17 o -3 5 1 1.14 -20.02 20.02 o -2 5 1 129.52 180.41 34.95 o -1 5 1 98.11 93.12 20.58 o 0 5 1 8.54 -17.33 17.33 o 1 5 1 0.00 -20.18 20.18 o 2 5 1 1525.25 1650.32 49.77 o 3 5 1 0.53 -22.30 22.30 o 4 5 1 1660.03 1788.17 97.92 o 5 5 1 17.40 -6.28 31.91 o 6 5 1 241.44 245.53 33.49 o 7 5 1 63.81 60.97 37.85 o 8 5 1 0.40 -22.05 29.45 o 9 5 1 8.58 1.54 36.28 o 10 5 1 43.53 71.09 32.55 o 11 5 1 1.84 -8.39 31.82 o 12 5 1 251.12 271.51 52.08 o -10 6 1 0.16 11.19 41.49 o -9 6 1 52.92 135.91 44.47 o -8 6 1 156.12 152.66 38.04 o -7 6 1 155.40 180.95 47.61 o -6 6 1 2.19 6.52 61.16 o -5 6 1 22.23 53.29 101.59 o -4 6 1 132.11 77.82 42.18 o -3 6 1 171.79 338.83 46.34 o -2 6 1 58.57 59.04 39.45 o -1 6 1 399.02 464.69 49.98 o 0 6 1 233.00 253.59 68.23 o 1 6 1 493.05 575.88 77.97 o 2 6 1 403.44 461.40 47.74 o 3 6 1 6.40 26.21 32.53 o 4 6 1 106.29 74.93 34.94 o 5 6 1 26.45 0.22 31.49 o 6 6 1 136.58 101.81 36.45 o 7 6 1 110.19 149.17 37.48 o 8 6 1 5.27 -31.07 34.13 o 9 6 1 69.61 109.88 39.68 o 10 6 1 92.00 217.73 68.10 o -5 7 1 283.37 316.82 77.31 o 2 7 1 26.43 23.89 68.04 o 3 7 1 21.34 67.12 74.29 o 4 7 1 0.43 78.43 72.58 o 5 7 1 22.33 55.34 73.37 o -18 0 2 74.04 95.66 81.76 o -16 0 2 177.63 201.43 44.12 o -14 0 2 25.84 42.16 30.69 o -12 0 2 2301.38 2331.17 79.02 o -10 0 2 284.87 274.57 22.74 o -8 0 2 3632.81 3701.42 80.57 o -6 0 2 11265.23 12159.60 228.23 o -4 0 2 13288.78 14263.11 262.67 o -2 0 2 3018.84 3311.83 63.32 o 0 0 2 6614.66 7360.80 248.46 o 2 0 2 1640.44 1781.67 36.85 o 4 0 2 1312.20 1267.32 30.69 o 6 0 2 21619.07 22076.75 407.23 o 8 0 2 247.55 285.11 20.95 o 10 0 2 19.27 6.12 30.32 o 12 0 2 417.05 380.25 43.91 o 14 0 2 185.87 201.17 36.27 o 16 0 2 9.54 26.85 38.11 o -18 1 2 1.18 29.44 56.57 o -17 1 2 64.88 106.41 30.12 o -16 1 2 236.76 278.73 30.97 o -15 1 2 0.23 -33.67 37.94 o -14 1 2 886.70 926.35 35.06 o -13 1 2 3.24 -11.03 22.40 o -12 1 2 31.10 30.65 23.98 o -11 1 2 716.72 730.61 28.01 o -10 1 2 598.25 535.32 22.14 o -9 1 2 578.25 540.46 18.79 o -8 1 2 5354.05 5498.48 80.16 o -7 1 2 594.20 493.10 21.71 o -6 1 2 5217.08 5139.86 73.08 o -5 1 2 1854.77 1846.34 30.09 o -4 1 2 10321.06 10734.35 154.89 o -3 1 2 4481.81 4560.46 69.07 o -2 1 2 8394.00 9205.68 132.70 o -1 1 2 1083.18 1071.40 21.70 o 0 1 2 3437.41 3777.19 52.36 o 1 1 2 4885.08 5075.43 69.09 o 2 1 2 13241.51 14632.80 190.84 o 3 1 2 5126.50 5341.73 73.68 o 4 1 2 16820.56 17466.00 228.13 o 5 1 2 1046.74 1047.49 20.85 o 6 1 2 2223.45 2173.18 36.24 o 7 1 2 22.23 21.69 10.33 o 8 1 2 612.46 621.16 19.33 o 9 1 2 945.49 963.21 25.74 o 10 1 2 540.27 523.94 21.31 o 11 1 2 1441.45 1435.38 38.04 o 12 1 2 20.72 1.62 18.55 o 13 1 2 49.23 36.30 21.27 o 14 1 2 8.37 -12.71 23.57 o 15 1 2 8.37 -22.50 28.07 o 16 1 2 183.77 196.14 33.85 o 17 1 2 3.70 -7.21 31.92 o -17 2 2 52.73 46.40 51.43 o -16 2 2 2.74 2.17 27.39 o -15 2 2 53.57 42.04 24.65 o -14 2 2 22.85 -9.18 22.70 o -13 2 2 141.20 173.72 25.58 o -12 2 2 49.96 71.51 19.99 o -11 2 2 330.72 320.73 22.89 o -10 2 2 2050.62 2004.40 45.61 o -9 2 2 6201.88 6061.39 102.52 o -8 2 2 1114.58 1070.14 34.36 o -7 2 2 167.61 166.55 17.03 o -6 2 2 1493.03 1442.14 32.54 o -5 2 2 282.16 284.84 15.07 o -4 2 2 895.75 837.32 22.30 o -3 2 2 448.33 482.02 13.93 o -2 2 2 414.20 390.84 12.88 o -1 2 2 20084.53 20783.28 272.42 o 0 2 2 13637.46 14564.09 193.16 o 1 2 2 813.15 769.02 17.86 o 2 2 2 2333.62 2337.55 38.39 o 3 2 2 5943.11 5937.60 84.77 o 4 2 2 2506.13 2762.45 45.26 o 5 2 2 1131.52 1158.08 35.95 o 6 2 2 264.13 230.79 13.54 o 7 2 2 1336.00 1169.54 26.89 o 8 2 2 3707.66 3210.46 92.66 o 9 2 2 874.70 864.73 28.57 o 10 2 2 128.71 126.30 20.01 o 11 2 2 501.38 479.26 38.96 o 12 2 2 215.92 216.96 26.05 o 13 2 2 477.17 464.08 48.85 o 14 2 2 75.29 84.97 26.92 o 15 2 2 6.67 22.30 51.20 o 16 2 2 0.69 -36.74 36.74 o -16 3 2 45.74 19.06 36.71 o -15 3 2 1.60 5.05 28.68 o -14 3 2 0.45 26.73 27.04 o -13 3 2 10.93 24.55 22.50 o -12 3 2 200.29 253.90 26.08 o -11 3 2 1142.14 1051.27 36.69 o -10 3 2 280.78 254.07 23.69 o -9 3 2 425.91 424.90 23.95 o -8 3 2 1539.47 1542.48 51.84 o -7 3 2 961.99 955.21 30.24 o -6 3 2 3422.03 3171.10 71.63 o -5 3 2 85.58 63.04 19.33 o -4 3 2 3270.27 3275.53 54.66 o -3 3 2 57.09 46.66 11.95 o -2 3 2 4153.42 4083.15 64.13 o -1 3 2 1779.97 1772.51 34.16 o 0 3 2 3590.87 3623.51 58.00 o 1 3 2 5043.73 4766.95 72.53 o 2 3 2 10166.17 10297.17 143.12 o 3 3 2 5.47 11.02 12.14 o 4 3 2 8.93 23.96 12.65 o 5 3 2 444.05 414.61 19.07 o 6 3 2 649.73 585.26 24.58 o 7 3 2 740.12 737.97 27.83 o 8 3 2 275.77 283.75 21.81 o 9 3 2 114.80 117.98 21.52 o 10 3 2 749.31 786.29 55.91 o 11 3 2 352.92 459.05 37.55 o 12 3 2 1.84 8.66 35.64 o 13 3 2 73.36 87.20 46.74 o 14 3 2 0.17 -33.52 33.52 o 15 3 2 0.79 -3.61 53.93 o -15 4 2 297.34 336.63 84.22 o -14 4 2 18.68 3.97 58.12 o -13 4 2 66.80 45.82 43.14 o -12 4 2 45.43 10.66 39.92 o -11 4 2 91.51 95.66 26.20 o -10 4 2 324.58 365.77 28.37 o -9 4 2 111.26 102.42 28.97 o -8 4 2 766.93 760.53 32.07 o -7 4 2 917.43 946.98 34.52 o -6 4 2 9.40 32.84 18.13 o -5 4 2 11.69 -3.18 17.58 o -4 4 2 227.04 219.38 21.14 o -3 4 2 3591.73 3434.04 67.01 o -2 4 2 1165.83 1089.45 28.94 o -1 4 2 2.59 -6.23 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