#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:51:10 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181107 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/87/2218722.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_2218722_Fobs loop_ _publ_author_name 'Wei, Mei-yan' 'Liu, Zhen' 'Shao, Chang-lun' 'Jia, Zhen-bin' 'Wang, Chang-yun' _publ_section_title ; 3-Hydroxymethyl-6,8-dimethoxy-2H-chromen-2-one ; _journal_coeditor_code HK2466 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1189 _journal_volume 64 _journal_year 2008 _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 95.035 _cell_angle_gamma 90.000 _cell_length_a 14.6979 _cell_length_b 12.2246 _cell_length_c 23.8964 _exptl_crystal_F_000 1984.00 _reflns_d_resolution_high 0.8255 _cod_data_source_file hk2466Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' A in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 459.80 _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 0.12 -7.70 5.13 o 3 0 0 22.60 14.59 3.13 o 4 0 0 23985.00 28655.35 1099.90 o 5 0 0 322.23 285.72 16.44 o 6 0 0 5.27 1.41 5.05 o 7 0 0 17.40 16.75 6.33 o 8 0 0 33901.29 44565.62 1348.95 o 9 0 0 918.38 1086.48 31.34 o 10 0 0 2.38 -7.37 9.19 o 11 0 0 116.55 105.19 19.14 o 12 0 0 1.37 27.88 17.48 o 13 0 0 257.08 225.68 26.80 o 14 0 0 0.60 1.67 22.38 o 15 0 0 1.33 -22.38 24.52 o 16 0 0 2103.60 1795.97 95.48 o 17 0 0 428.39 497.86 56.67 o 2 1 0 27.96 12.70 5.60 o 3 1 0 448.48 370.69 18.65 o 4 1 0 56211.80 64295.05 1526.46 o 5 1 0 15.76 5.19 3.46 o 6 1 0 1.15 -0.43 3.49 o 7 1 0 212.39 215.45 8.06 o 8 1 0 17474.13 22287.73 478.39 o 9 1 0 717.19 831.92 19.48 o 10 1 0 54.30 49.29 9.67 o 11 1 0 254.44 250.06 21.03 o 12 1 0 330.37 309.27 19.25 o 13 1 0 2.86 -7.89 13.77 o 14 1 0 2.86 -15.37 15.76 o 15 1 0 113.59 99.70 24.17 o 16 1 0 5941.67 5535.81 161.70 o 17 1 0 56.89 79.89 25.66 o 0 2 0 22815.79 25277.22 952.87 o 1 2 0 5231.50 4010.41 110.10 o 2 2 0 0.20 -0.28 3.74 o 3 2 0 2680.23 2172.74 50.81 o 4 2 0 11213.65 12887.07 394.70 o 5 2 0 3880.98 3706.68 138.53 o 6 2 0 10.00 5.18 5.25 o 7 2 0 1409.25 1466.14 33.53 o 8 2 0 5756.48 6853.78 178.12 o 9 2 0 408.90 404.78 13.77 o 10 2 0 392.30 394.68 14.60 o 11 2 0 2.37 13.28 9.38 o 12 2 0 672.69 626.41 31.55 o 13 2 0 20.09 0.34 15.34 o 14 2 0 205.01 226.72 27.74 o 15 2 0 462.59 447.47 28.20 o 16 2 0 1851.17 1853.34 69.09 o 17 2 0 0.67 -31.75 24.23 o 1 3 0 1743.10 1501.94 45.00 o 2 3 0 66.93 73.61 7.27 o 3 3 0 1752.26 1580.69 46.99 o 4 3 0 275.55 278.05 10.89 o 5 3 0 958.85 950.73 26.64 o 6 3 0 6432.37 6726.66 152.11 o 7 3 0 298.11 271.35 11.74 o 8 3 0 56.92 50.92 9.42 o 9 3 0 8.42 6.58 8.25 o 10 3 0 52.20 41.13 10.48 o 11 3 0 329.15 342.35 16.23 o 12 3 0 252.94 272.18 16.56 o 13 3 0 1284.44 1294.84 43.31 o 14 3 0 164.54 114.16 20.34 o 15 3 0 62.02 39.92 19.04 o 16 3 0 123.78 114.60 27.43 o 17 3 0 67.43 62.64 26.45 o 0 4 0 23.72 19.29 9.76 o 1 4 0 1084.21 959.86 32.17 o 2 4 0 14701.03 16109.53 432.35 o 3 4 0 1510.28 1490.80 45.92 o 4 4 0 2694.58 2789.78 66.29 o 5 4 0 238.16 201.93 10.85 o 6 4 0 1217.54 1329.45 29.61 o 7 4 0 169.15 142.70 13.99 o 8 4 0 56.86 30.41 12.25 o 9 4 0 670.18 693.84 25.13 o 10 4 0 7762.38 7993.94 193.95 o 11 4 0 509.04 503.85 28.48 o 12 4 0 596.19 611.21 36.53 o 13 4 0 1564.88 1715.43 66.12 o 14 4 0 3680.53 4105.19 269.88 o 15 4 0 0.02 -41.61 28.69 o 16 4 0 58.62 71.31 30.47 o 17 4 0 2.96 43.57 39.52 o 1 5 0 0.05 10.53 7.65 o 2 5 0 26239.57 33288.30 888.19 o 3 5 0 3291.88 3269.11 77.52 o 4 5 0 47.90 31.77 7.63 o 5 5 0 2310.71 2658.06 55.51 o 6 5 0 14642.15 18005.49 397.07 o 7 5 0 115.35 76.67 13.92 o 8 5 0 22.23 15.71 9.87 o 9 5 0 6.04 8.39 10.64 o 10 5 0 1195.04 1276.23 49.69 o 11 5 0 75.23 58.42 19.74 o 12 5 0 456.53 445.76 33.38 o 13 5 0 3911.37 3931.25 125.26 o 14 5 0 4968.50 4994.73 153.30 o 15 5 0 1.89 -19.05 23.61 o 16 5 0 8.59 12.53 30.36 o 0 6 0 14.88 9.76 13.57 o 1 6 0 23.05 20.63 9.70 o 2 6 0 5112.27 7250.90 164.49 o 3 6 0 1554.26 1566.40 49.17 o 4 6 0 8.96 10.28 6.53 o 5 6 0 210.75 188.44 12.40 o 6 6 0 102.11 225.66 10.96 o 7 6 0 0.10 1.28 9.19 o 8 6 0 2.33 -8.34 8.98 o 9 6 0 5.59 16.49 14.74 o 10 6 0 5909.53 6622.99 193.15 o 11 6 0 603.53 558.47 64.17 o 12 6 0 91.92 71.69 45.24 o 13 6 0 435.19 513.26 46.31 o 14 6 0 319.49 376.20 64.05 o 15 6 0 11.86 5.29 38.45 o 16 6 0 0.31 22.34 32.15 o 1 7 0 0.03 -2.19 6.98 o 2 7 0 33.33 96.04 26.67 o 3 7 0 447.33 486.79 16.95 o 4 7 0 13.00 8.68 7.83 o 5 7 0 8.95 -0.87 7.90 o 6 7 0 4905.30 5602.69 127.47 o 7 7 0 148.44 159.89 16.42 o 8 7 0 1.11 -0.53 14.73 o 9 7 0 245.09 247.88 25.90 o 10 7 0 5740.37 6310.45 186.34 o 11 7 0 295.27 298.08 56.55 o 12 7 0 1.07 -4.10 21.43 o 13 7 0 55.40 58.82 24.87 o 14 7 0 298.10 392.72 72.50 o 15 7 0 8.73 -19.05 47.14 o 0 8 0 12.47 -2.04 14.64 o 1 8 0 601.24 615.24 20.59 o 2 8 0 0.13 19.55 8.11 o 3 8 0 1898.22 1944.64 45.50 o 4 8 0 23.17 17.66 9.28 o 5 8 0 489.84 450.74 17.67 o 6 8 0 3967.13 4557.60 110.22 o 7 8 0 179.68 187.64 23.97 o 8 8 0 1.44 2.86 15.32 o 9 8 0 23.01 -7.53 21.31 o 10 8 0 996.64 934.62 44.86 o 11 8 0 230.84 210.76 42.62 o 12 8 0 14.74 11.77 24.88 o 13 8 0 13.39 -31.44 24.59 o 14 8 0 31.22 26.05 28.03 o 1 9 0 953.24 1050.93 30.35 o 2 9 0 254.54 298.65 21.07 o 3 9 0 994.57 1003.28 28.72 o 4 9 0 16.67 9.17 9.84 o 5 9 0 19.55 12.06 10.23 o 6 9 0 484.01 456.30 22.40 o 7 9 0 375.57 345.81 28.95 o 8 9 0 136.36 113.30 23.74 o 9 9 0 1295.43 1183.90 51.89 o 10 9 0 342.27 373.70 32.69 o 11 9 0 145.52 155.59 27.09 o 12 9 0 6.10 5.36 23.75 o 13 9 0 1.18 -1.40 25.37 o 14 9 0 519.03 566.69 44.61 o 0 10 0 4453.02 4626.91 139.74 o 1 10 0 3334.90 3236.67 73.14 o 2 10 0 36.76 10.14 19.25 o 3 10 0 11.04 15.85 11.88 o 4 10 0 328.82 299.40 17.72 o 5 10 0 36.76 11.88 13.79 o 6 10 0 31.51 48.47 20.77 o 7 10 0 10.27 -4.13 19.52 o 8 10 0 132.16 105.24 24.69 o 9 10 0 16.93 33.85 24.07 o 10 10 0 1.17 -0.68 23.08 o 11 10 0 310.31 353.20 37.08 o 12 10 0 34.45 0.48 26.46 o 13 10 0 372.56 433.24 44.90 o 1 11 0 297.86 346.51 39.42 o 2 11 0 154.37 136.92 26.77 o 3 11 0 1041.45 1103.46 34.01 o 4 11 0 736.76 624.55 28.57 o 5 11 0 7.82 31.51 20.71 o 6 11 0 8.21 17.67 21.61 o 7 11 0 288.42 278.66 32.95 o 8 11 0 17.96 -1.28 22.22 o 9 11 0 405.50 349.85 38.03 o 10 11 0 36.42 8.69 26.43 o 11 11 0 0.28 -13.92 26.52 o 0 12 0 3949.05 4118.96 129.38 o 1 12 0 28.77 9.24 22.41 o 2 12 0 7.84 -16.54 13.57 o 3 12 0 84.09 71.12 19.97 o 4 12 0 2364.49 2602.52 91.83 o 5 12 0 0.79 19.38 21.97 o 6 12 0 1.53 -2.54 23.26 o 7 12 0 25.16 2.98 24.09 o 8 12 0 136.25 150.00 30.97 o 9 12 0 0.21 -33.95 26.81 o 10 12 0 7.40 -17.53 28.86 o 1 13 0 44.20 36.50 16.20 o 2 13 0 1.26 13.57 16.19 o 3 13 0 21.11 46.94 29.29 o 4 13 0 2155.67 2442.04 89.90 o 5 13 0 19.03 -10.28 25.00 o 6 13 0 0.13 -6.12 24.03 o 7 13 0 56.43 62.39 27.73 o 8 13 0 1195.74 1099.75 56.82 o 0 14 0 2531.24 2700.46 95.70 o 1 14 0 2.40 4.63 18.02 o 2 14 0 1.06 2.66 22.24 o 3 14 0 17.20 48.55 29.59 o 4 14 0 1509.09 1923.32 78.37 o 5 14 0 54.42 47.01 29.37 o -17 1 1 2345.77 1999.31 74.41 o -16 1 1 180.54 189.54 28.60 o -15 1 1 2.84 15.20 26.07 o -14 1 1 0.11 -16.24 16.41 o -13 1 1 13.08 25.41 15.43 o -12 1 1 398.71 368.88 18.44 o -11 1 1 13.10 5.51 11.66 o -10 1 1 68.60 100.75 16.65 o -9 1 1 24203.43 31287.73 501.77 o -8 1 1 412.80 418.53 21.86 o -7 1 1 60.54 60.41 7.51 o -6 1 1 4.17 5.15 3.64 o -5 1 1 3677.66 4035.44 84.13 o -4 1 1 4718.47 4639.74 131.52 o -3 1 1 95.17 95.51 6.74 o -2 1 1 1017.55 832.69 52.51 o -1 1 1 83618.27 101226.77 4633.87 o 0 1 1 831.34 449.46 28.69 o 1 1 1 402.03 214.96 7.89 o 2 1 1 187.36 161.45 13.93 o 3 1 1 1345.21 1309.63 42.78 o 4 1 1 720.82 623.03 18.08 o 5 1 1 1.93 -6.34 4.23 o 6 1 1 47.79 40.58 4.15 o 7 1 1 268.50 392.08 10.12 o 8 1 1 388.60 400.31 11.03 o 9 1 1 9.78 5.59 6.44 o 10 1 1 1426.05 1539.52 36.78 o 11 1 1 1317.34 1290.90 39.35 o 12 1 1 557.80 554.88 29.10 o 13 1 1 7.30 2.79 13.25 o 14 1 1 45.03 36.34 16.73 o 15 1 1 67.80 81.82 28.45 o 16 1 1 4.64 0.77 36.67 o 17 1 1 7.57 -20.71 60.60 o -17 2 1 94.76 100.46 26.93 o -16 2 1 311.84 376.66 38.21 o -15 2 1 9.07 5.44 21.21 o -14 2 1 871.76 882.09 34.77 o -13 2 1 27.93 7.79 15.61 o -12 2 1 1406.32 1466.13 53.62 o -11 2 1 9.11 -6.11 9.26 o -10 2 1 452.26 427.99 16.43 o -9 2 1 1701.90 1517.87 35.69 o -8 2 1 798.57 871.33 28.66 o -7 2 1 662.34 641.96 18.08 o -6 2 1 18.57 11.08 5.55 o -5 2 1 21633.84 23384.04 790.09 o -4 2 1 673.46 688.02 21.65 o -3 2 1 303.36 234.89 11.61 o -2 2 1 2003.09 1639.10 41.07 o -1 2 1 42528.39 45752.58 993.78 o 0 2 1 4483.65 3090.98 158.88 o 1 2 1 13.65 4.73 2.72 o 2 2 1 669.44 507.31 14.26 o 3 2 1 8470.57 8819.15 320.45 o 4 2 1 8886.17 9040.28 233.33 o 5 2 1 989.72 881.26 24.60 o 6 2 1 0.67 -5.89 5.20 o 7 2 1 27.96 47.36 7.58 o 8 2 1 1867.54 1909.62 42.78 o 9 2 1 217.49 197.88 11.13 o 10 2 1 1468.55 1611.03 34.80 o 11 2 1 7.22 -2.66 9.15 o 12 2 1 103.65 129.74 15.49 o 13 2 1 0.16 -15.05 15.15 o 14 2 1 93.71 72.55 19.40 o 15 2 1 1244.70 1313.28 54.04 o 16 2 1 30.63 8.90 28.33 o 17 2 1 34.82 -13.54 25.41 o -17 3 1 26.99 47.34 27.14 o -16 3 1 124.44 149.25 28.74 o -15 3 1 564.38 516.37 34.60 o -14 3 1 279.34 263.31 28.23 o -13 3 1 118.37 95.61 17.97 o -12 3 1 3832.75 3908.16 83.06 o -11 3 1 626.80 654.89 22.29 o -10 3 1 0.02 -13.01 12.17 o -9 3 1 37.02 16.62 8.71 o -8 3 1 0.11 1.58 7.18 o -7 3 1 250.06 223.81 10.81 o -6 3 1 3314.09 3540.32 83.18 o -5 3 1 1665.98 1829.91 49.58 o -4 3 1 408.69 354.60 18.93 o -3 3 1 673.89 546.13 24.54 o -2 3 1 1229.45 986.62 55.38 o -1 3 1 3688.01 3650.21 139.87 o 0 3 1 73.74 84.75 7.29 o 1 3 1 752.62 711.87 28.18 o 2 3 1 1141.91 1070.17 26.73 o 3 3 1 2335.18 2360.95 54.80 o 4 3 1 4366.82 4252.48 117.85 o 5 3 1 80.95 98.47 11.22 o 6 3 1 8301.70 8310.66 234.51 o 7 3 1 1542.08 1493.59 40.30 o 8 3 1 71.88 61.70 9.08 o 9 3 1 16.34 18.78 9.10 o 10 3 1 252.72 244.51 14.42 o 11 3 1 5.48 5.34 9.55 o 12 3 1 1293.98 1329.02 42.84 o 13 3 1 1366.24 1390.36 45.63 o 14 3 1 12.49 -4.02 20.59 o 15 3 1 4.94 5.74 18.86 o 16 3 1 10.12 -7.95 21.26 o 17 3 1 215.35 245.20 32.30 o -17 4 1 10.20 15.48 39.52 o -16 4 1 123.03 159.20 62.38 o -15 4 1 53.23 61.32 26.61 o -14 4 1 844.95 909.14 67.14 o -13 4 1 140.30 156.04 33.21 o -12 4 1 125.14 155.84 19.14 o -11 4 1 1912.26 2073.24 71.19 o -10 4 1 3158.96 3114.41 97.34 o -9 4 1 2.29 -9.79 10.28 o -8 4 1 62.37 57.26 10.89 o -7 4 1 330.76 385.42 15.54 o -6 4 1 1492.76 1542.35 39.92 o -5 4 1 3.08 -2.07 5.78 o -4 4 1 1725.16 1671.68 41.92 o -3 4 1 7120.02 7925.22 176.58 o -2 4 1 5651.84 5234.58 118.66 o -1 4 1 495.63 433.24 29.33 o 0 4 1 107.15 79.13 14.07 o 1 4 1 1298.23 1482.22 45.02 o 2 4 1 7919.63 7479.72 166.37 o 3 4 1 0.24 -6.66 4.44 o 4 4 1 8567.64 9025.15 200.03 o 5 4 1 2963.90 3569.65 82.19 o 6 4 1 5.98 -2.33 7.19 o 7 4 1 63.75 45.09 9.48 o 8 4 1 42.46 28.15 10.85 o 9 4 1 3887.34 4192.80 119.12 o 10 4 1 2079.58 2033.96 55.46 o 11 4 1 25.63 29.84 17.29 o 12 4 1 4406.27 4508.40 110.28 o 13 4 1 13482.83 14293.21 389.83 o 14 4 1 387.94 412.47 68.69 o 15 4 1 1.88 -11.09 24.74 o 16 4 1 0.77 -8.76 27.47 o 17 4 1 0.29 -44.29 37.62 o -16 5 1 4.51 51.77 31.52 o -15 5 1 253.10 320.01 36.04 o -14 5 1 361.89 459.05 45.71 o -13 5 1 74.56 45.24 32.14 o -12 5 1 5076.90 5368.27 200.12 o -11 5 1 806.85 834.30 39.09 o -10 5 1 31.13 18.30 15.10 o -9 5 1 6.83 13.55 13.95 o -8 5 1 28.83 45.07 18.98 o -7 5 1 2612.54 2702.18 66.72 o -6 5 1 1768.90 1720.22 44.84 o -5 5 1 83.39 127.85 15.12 o -4 5 1 1683.80 1788.90 45.67 o -3 5 1 29807.37 38821.38 845.46 o -2 5 1 7197.37 7570.96 170.30 o -1 5 1 0.30 -6.70 5.35 o 0 5 1 13.86 -2.43 9.50 o 1 5 1 22.18 72.89 35.83 o 2 5 1 1976.30 1949.77 56.91 o 3 5 1 629.31 637.26 19.76 o 4 5 1 826.19 943.12 26.61 o 5 5 1 15898.22 21779.77 476.35 o 6 5 1 3274.56 3459.95 94.37 o 7 5 1 30.91 26.90 12.07 o 8 5 1 483.72 494.19 26.46 o 9 5 1 147.25 191.60 16.97 o 10 5 1 883.12 800.39 36.99 o 11 5 1 1.72 -18.13 19.64 o 12 5 1 503.69 465.60 30.58 o 13 5 1 12353.92 13016.11 525.48 o 14 5 1 898.89 828.74 46.56 o 15 5 1 26.92 0.40 25.94 o 16 5 1 56.70 34.81 30.64 o -16 6 1 7.90 22.37 29.16 o -15 6 1 44.95 32.85 28.60 o -14 6 1 0.51 15.48 45.95 o -13 6 1 14.60 3.78 22.86 o -12 6 1 493.13 500.27 33.52 o -11 6 1 18231.87 20047.96 549.34 o -10 6 1 90.43 144.65 35.24 o -9 6 1 0.23 -1.50 14.46 o -8 6 1 7.07 -0.07 15.12 o -7 6 1 831.56 841.92 27.15 o -6 6 1 0.02 -0.82 7.76 o -5 6 1 4.53 0.75 8.09 o -4 6 1 13.68 16.28 7.92 o -3 6 1 40435.18 54802.04 1191.87 o -2 6 1 105.21 108.80 12.46 o -1 6 1 3.32 7.28 7.56 o 0 6 1 726.20 775.37 24.60 o 1 6 1 412.61 612.06 23.70 o 2 6 1 1294.43 1347.48 36.45 o 3 6 1 68.40 64.73 12.11 o 4 6 1 55.48 41.78 8.07 o 5 6 1 8652.54 12031.98 231.72 o 6 6 1 34.02 22.36 7.11 o 7 6 1 0.31 3.97 10.12 o 8 6 1 8.67 -0.12 10.25 o 9 6 1 10.14 20.60 11.63 o 10 6 1 505.65 450.97 29.27 o 11 6 1 60.79 66.13 55.71 o 12 6 1 1510.51 1562.55 75.24 o 13 6 1 742.12 662.93 38.44 o 14 6 1 1113.68 1083.35 82.14 o 15 6 1 2.12 7.25 53.33 o 16 6 1 31.81 57.92 47.98 o -15 7 1 106.94 130.24 55.95 o -14 7 1 0.16 2.47 30.12 o -13 7 1 2.30 -32.68 21.79 o -12 7 1 177.58 117.82 36.31 o -11 7 1 5346.08 5727.24 171.94 o -10 7 1 5.08 7.34 17.73 o -9 7 1 4.03 -2.31 17.26 o -8 7 1 20.99 7.99 15.50 o -7 7 1 245.26 242.34 15.58 o -6 7 1 441.86 466.11 18.49 o -5 7 1 8.65 9.64 9.27 o -4 7 1 841.13 868.80 28.45 o -3 7 1 10373.99 13661.82 304.33 o -2 7 1 333.11 335.84 16.51 o -1 7 1 5.81 13.71 9.07 o 0 7 1 8.21 0.83 8.45 o 1 7 1 2790.08 3310.29 80.05 o 2 7 1 162.88 147.19 14.19 o 3 7 1 1.72 2.05 11.20 o 4 7 1 819.95 794.70 22.48 o 5 7 1 384.20 488.78 16.87 o 6 7 1 53.63 43.50 13.60 o 7 7 1 2.09 7.15 10.36 o 8 7 1 41.88 21.27 17.59 o 9 7 1 2.84 7.93 16.24 o 10 7 1 27.00 27.18 19.25 o 11 7 1 14.25 5.32 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