#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/71/2207192.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_2207192_Fobs loop_ _publ_author_name 'Teh, Jeannie Bee-Jan' 'Fun, Hoong-Kun' 'Razak, Ibrahim Abdul' 'Chantrapromma, Suchada' 'Boonnak, Nawong' 'Karalai, Chatchanok' _publ_section_title ; 5,7-Dimethoxy-2-phenyl-4H-1-benzopyran-4-one chloroform solvate ; _journal_coeditor_code CI6680 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3927 _journal_page_last o3929 _journal_volume 61 _journal_year 2005 _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 99.675 _cell_angle_gamma 90.000 _cell_length_a 13.4036 _cell_length_b 18.8997 _cell_length_c 7.1512 _exptl_crystal_F_000 824.00 _reflns_d_resolution_high 0.7108 _[local]_cod_data_source_file ci6680Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ble5 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 225.62 _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 1 0 0 3379.57 2341.82 63.40 o 2 0 0 4460.37 4066.78 54.32 o 3 0 0 862.30 965.01 11.41 o 4 0 0 13886.95 12570.50 142.39 o 5 0 0 2970.29 3045.46 30.65 o 6 0 0 587.93 578.12 6.68 o 7 0 0 262.38 181.04 2.50 o 8 0 0 0.10 3.48 1.12 o 9 0 0 228.97 241.16 3.06 o 10 0 0 274.60 283.84 3.95 o 11 0 0 102.53 102.98 1.95 o 12 0 0 6729.29 6524.81 64.59 o 13 0 0 221.09 292.01 5.00 o 14 0 0 567.41 514.27 6.37 o 15 0 0 24.08 17.90 1.59 o 16 0 0 64.76 97.28 2.82 o 17 0 0 328.95 320.93 5.15 o 18 0 0 104.80 119.18 3.60 o 1 1 0 22.48 18.88 1.23 o 2 1 0 1187.83 1204.53 11.21 o 3 1 0 16823.03 14510.21 142.60 o 4 1 0 368.57 367.18 3.38 o 5 1 0 589.44 657.77 5.38 o 6 1 0 1849.57 1901.90 14.53 o 7 1 0 262.46 326.82 2.80 o 8 1 0 295.38 369.49 2.83 o 9 1 0 2772.77 2749.54 16.51 o 10 1 0 50.53 55.20 1.64 o 11 1 0 1976.47 1974.99 12.11 o 12 1 0 25.11 30.67 1.33 o 13 1 0 65.85 63.02 1.42 o 14 1 0 125.72 119.79 2.07 o 15 1 0 37.37 44.95 1.68 o 16 1 0 371.81 371.56 3.86 o 17 1 0 52.70 52.89 1.76 o 18 1 0 95.77 88.69 2.31 o 0 2 0 5692.39 5352.12 63.55 o 1 2 0 3381.90 3167.76 49.03 o 2 2 0 4106.31 3971.72 47.30 o 3 2 0 5673.69 5523.97 46.39 o 4 2 0 982.51 926.86 7.67 o 5 2 0 4649.38 4645.46 38.53 o 6 2 0 1195.92 1303.13 10.91 o 7 2 0 240.88 196.97 1.96 o 8 2 0 1408.91 1573.13 10.05 o 9 2 0 2107.58 2094.00 13.23 o 10 2 0 321.87 299.62 2.88 o 11 2 0 4.78 3.06 0.64 o 12 2 0 159.64 153.63 1.83 o 13 2 0 86.49 105.78 1.89 o 14 2 0 64.57 64.87 1.68 o 15 2 0 291.42 300.67 3.59 o 16 2 0 5.35 3.43 1.10 o 17 2 0 5.98 7.15 1.19 o 18 2 0 187.81 191.25 2.99 o 1 3 0 48.95 34.02 1.12 o 2 3 0 6740.35 6141.83 115.28 o 3 3 0 5075.59 4937.53 47.29 o 4 3 0 3683.74 3724.35 29.08 o 5 3 0 2064.85 1990.54 16.51 o 6 3 0 73.77 129.47 1.69 o 7 3 0 246.76 254.80 2.73 o 8 3 0 5.51 7.33 0.59 o 9 3 0 55.60 54.20 1.16 o 10 3 0 608.43 618.80 4.98 o 11 3 0 490.91 489.72 3.77 o 12 3 0 1.89 6.16 0.66 o 13 3 0 0.63 0.36 0.75 o 14 3 0 157.36 144.64 2.34 o 15 3 0 23.30 30.75 1.44 o 16 3 0 100.75 119.69 2.33 o 17 3 0 55.57 85.63 2.18 o 18 3 0 4.97 6.99 1.35 o 0 4 0 6887.10 6754.08 73.30 o 1 4 0 371.54 390.10 4.36 o 2 4 0 836.11 806.21 7.73 o 3 4 0 5206.11 5080.90 44.45 o 4 4 0 3819.75 3933.80 30.74 o 5 4 0 1723.92 1675.81 12.70 o 6 4 0 183.57 155.93 1.85 o 7 4 0 149.95 123.91 1.41 o 8 4 0 715.87 766.41 5.90 o 9 4 0 146.81 194.36 2.04 o 10 4 0 1308.66 1319.26 9.52 o 11 4 0 7.67 9.44 0.71 o 12 4 0 1347.18 1298.12 9.10 o 13 4 0 7.98 7.95 1.17 o 14 4 0 17.11 9.62 1.21 o 15 4 0 189.02 178.72 2.69 o 16 4 0 24.06 31.86 1.53 o 17 4 0 0.10 -0.26 1.21 o 18 4 0 326.02 342.29 4.31 o 1 5 0 5809.28 5702.52 45.37 o 2 5 0 1622.16 1708.42 17.03 o 3 5 0 157.77 183.88 2.55 o 4 5 0 300.59 342.77 3.15 o 5 5 0 5392.41 5688.88 39.12 o 6 5 0 296.80 230.27 2.40 o 7 5 0 2811.79 2879.43 18.30 o 8 5 0 1827.30 1742.48 11.52 o 9 5 0 23.59 29.04 0.98 o 10 5 0 115.27 133.15 1.86 o 11 5 0 113.59 137.14 1.68 o 12 5 0 132.41 131.71 1.71 o 13 5 0 128.67 98.61 1.63 o 14 5 0 308.44 316.55 3.82 o 15 5 0 681.42 685.82 6.59 o 16 5 0 827.93 825.78 7.72 o 17 5 0 277.01 253.94 3.99 o 18 5 0 36.16 25.63 1.88 o 0 6 0 424.29 450.31 6.68 o 1 6 0 998.38 1043.75 8.76 o 2 6 0 1515.78 1406.17 11.37 o 3 6 0 565.91 640.14 6.25 o 4 6 0 1.83 2.26 0.40 o 5 6 0 10665.78 11359.35 75.22 o 6 6 0 175.20 198.13 2.01 o 7 6 0 2724.69 2843.13 18.14 o 8 6 0 94.34 103.06 1.38 o 9 6 0 35.83 35.01 0.85 o 10 6 0 570.12 525.18 3.96 o 11 6 0 127.46 130.23 1.72 o 12 6 0 564.06 559.74 4.41 o 13 6 0 300.03 297.95 3.36 o 14 6 0 0.18 -0.61 1.17 o 15 6 0 0.89 -1.27 1.03 o 16 6 0 17.08 9.02 1.37 o 17 6 0 8.95 16.35 2.55 o 18 6 0 31.18 38.27 2.10 o 1 7 0 75.36 81.76 1.98 o 2 7 0 6647.12 6599.02 58.93 o 3 7 0 1158.64 1227.63 12.83 o 4 7 0 2811.35 3164.13 28.19 o 5 7 0 4267.62 4847.47 35.16 o 6 7 0 33.68 32.53 0.71 o 7 7 0 2172.22 2268.93 14.70 o 8 7 0 1134.08 1055.87 7.40 o 9 7 0 447.93 425.11 3.38 o 10 7 0 975.79 982.30 6.73 o 11 7 0 22.72 11.60 0.88 o 12 7 0 859.46 874.55 6.20 o 13 7 0 461.23 443.09 4.18 o 14 7 0 646.39 626.02 6.48 o 15 7 0 499.08 461.55 5.40 o 16 7 0 161.35 191.50 3.55 o 17 7 0 7.80 5.42 1.42 o 0 8 0 1802.96 2114.33 31.43 o 1 8 0 703.09 822.28 5.95 o 2 8 0 105.26 114.17 1.80 o 3 8 0 20.49 6.12 0.84 o 4 8 0 293.05 337.81 3.70 o 5 8 0 1273.17 1347.47 10.90 o 6 8 0 184.41 142.29 1.50 o 7 8 0 1527.31 1567.41 10.47 o 8 8 0 237.79 204.88 2.14 o 9 8 0 16.58 19.32 0.79 o 10 8 0 985.48 904.44 6.09 o 11 8 0 1991.72 1958.48 14.10 o 12 8 0 364.65 376.69 3.86 o 13 8 0 7.97 11.73 1.12 o 14 8 0 17.29 19.28 1.41 o 15 8 0 99.89 106.33 3.17 o 16 8 0 143.62 174.70 3.50 o 17 8 0 38.74 45.09 2.30 o 1 9 0 2471.72 2767.02 18.48 o 2 9 0 4657.32 4964.38 34.94 o 3 9 0 143.64 151.71 1.81 o 4 9 0 1928.35 1867.73 15.74 o 5 9 0 2947.75 2975.54 23.98 o 6 9 0 2056.43 2045.45 13.10 o 7 9 0 253.82 201.53 1.99 o 8 9 0 36.95 48.69 1.51 o 9 9 0 455.39 468.69 3.62 o 10 9 0 37.63 40.44 1.23 o 11 9 0 261.54 237.53 2.54 o 12 9 0 80.70 62.96 1.72 o 13 9 0 343.10 334.42 3.96 o 14 9 0 11.62 15.64 1.35 o 15 9 0 206.57 228.91 3.90 o 16 9 0 22.33 35.50 2.06 o 17 9 0 51.89 67.76 2.61 o 0 10 0 1239.24 1477.83 15.56 o 1 10 0 7990.37 8568.07 57.60 o 2 10 0 70.50 41.97 0.97 o 3 10 0 545.71 634.03 5.22 o 4 10 0 426.38 346.62 3.73 o 5 10 0 1.51 5.25 0.50 o 6 10 0 322.00 345.14 3.21 o 7 10 0 1842.04 1872.07 12.51 o 8 10 0 3.96 3.95 0.58 o 9 10 0 1254.84 1233.91 8.38 o 10 10 0 40.49 37.72 1.15 o 11 10 0 367.72 303.90 3.29 o 12 10 0 1.41 2.27 0.93 o 13 10 0 1.04 1.45 1.12 o 14 10 0 46.01 52.85 2.11 o 15 10 0 132.70 160.68 3.33 o 16 10 0 113.80 153.22 3.37 o 17 10 0 77.24 86.40 2.83 o 1 11 0 97.47 160.56 2.43 o 2 11 0 656.26 676.28 5.17 o 3 11 0 230.38 217.79 2.47 o 4 11 0 19.75 22.03 1.23 o 5 11 0 704.49 732.39 5.59 o 6 11 0 208.53 236.02 2.58 o 7 11 0 671.19 658.27 4.83 o 8 11 0 2754.29 2688.40 16.14 o 9 11 0 666.06 657.85 5.23 o 10 11 0 95.45 92.25 1.78 o 11 11 0 199.56 177.37 2.81 o 12 11 0 57.78 48.59 1.73 o 13 11 0 12.17 23.62 1.46 o 14 11 0 11.32 14.86 1.48 o 15 11 0 20.75 23.97 1.93 o 16 11 0 9.31 11.80 1.70 o 0 12 0 4863.46 5111.94 51.35 o 1 12 0 340.07 326.07 3.12 o 2 12 0 1296.35 1235.82 9.13 o 3 12 0 2812.99 2785.47 20.12 o 4 12 0 8.57 14.10 0.65 o 5 12 0 1435.80 1417.71 10.91 o 6 12 0 43.47 51.25 1.12 o 7 12 0 2985.95 2941.73 17.29 o 8 12 0 23.60 31.29 1.03 o 9 12 0 929.06 912.94 7.18 o 10 12 0 0.09 8.56 0.94 o 11 12 0 165.32 149.93 2.59 o 12 12 0 196.61 173.67 2.94 o 13 12 0 175.70 169.62 3.01 o 14 12 0 322.50 326.39 4.75 o 15 12 0 222.55 213.77 3.86 o 16 12 0 44.78 51.02 2.37 o 1 13 0 126.27 147.52 1.84 o 2 13 0 575.06 619.04 5.24 o 3 13 0 45.65 37.57 0.99 o 4 13 0 622.54 669.11 5.12 o 5 13 0 322.93 325.13 3.15 o 6 13 0 3211.17 3318.63 20.74 o 7 13 0 29.45 25.81 0.86 o 8 13 0 223.12 201.23 2.48 o 9 13 0 674.88 737.71 6.43 o 10 13 0 1364.89 1305.94 11.10 o 11 13 0 12.07 17.43 1.48 o 12 13 0 97.36 99.43 2.32 o 13 13 0 360.12 345.47 4.50 o 14 13 0 55.41 63.98 2.29 o 15 13 0 105.50 131.84 3.12 o 16 13 0 27.92 22.95 1.94 o 0 14 0 2000.08 2143.48 24.32 o 1 14 0 391.27 339.65 3.35 o 2 14 0 78.46 96.52 1.53 o 3 14 0 83.11 80.32 1.45 o 4 14 0 755.28 769.46 5.39 o 5 14 0 1117.44 1103.68 7.09 o 6 14 0 640.26 617.00 4.56 o 7 14 0 98.61 88.20 1.39 o 8 14 0 291.38 282.74 3.08 o 9 14 0 683.98 593.15 5.91 o 10 14 0 1299.31 1295.09 11.10 o 11 14 0 952.68 963.73 8.87 o 12 14 0 618.59 695.00 7.05 o 13 14 0 199.20 236.03 3.64 o 14 14 0 21.87 27.55 1.86 o 15 14 0 310.24 342.49 6.45 o 1 15 0 544.02 526.88 4.81 o 2 15 0 1913.67 1923.33 11.77 o 3 15 0 5.58 14.62 0.83 o 4 15 0 2950.52 2978.57 16.54 o 5 15 0 415.77 407.28 3.24 o 6 15 0 948.97 980.08 6.52 o 7 15 0 13.02 21.26 0.91 o 8 15 0 120.94 128.20 2.30 o 9 15 0 788.52 769.64 7.26 o 10 15 0 45.77 61.27 2.19 o 11 15 0 399.99 423.13 4.94 o 12 15 0 47.01 53.72 1.91 o 13 15 0 250.18 274.50 3.99 o 14 15 0 77.12 104.35 2.81 o 15 15 0 29.35 37.14 2.11 o 0 16 0 14.47 13.30 1.31 o 1 16 0 100.12 99.40 1.70 o 2 16 0 57.60 77.63 1.46 o 3 16 0 3204.96 3295.76 22.02 o 4 16 0 945.00 1011.70 8.28 o 5 16 0 487.30 502.36 4.71 o 6 16 0 2.65 3.33 0.84 o 7 16 0 14.86 16.88 1.17 o 8 16 0 19.03 13.76 1.53 o 9 16 0 572.30 568.46 5.86 o 10 16 0 126.70 121.80 2.49 o 11 16 0 18.56 9.15 1.26 o 12 16 0 42.00 40.13 1.82 o 13 16 0 340.16 337.80 4.55 o 14 16 0 2.30 7.69 1.49 o 1 17 0 4.61 6.84 1.45 o 2 17 0 395.47 385.57 4.57 o 3 17 0 1959.12 1898.30 15.41 o 4 17 0 2413.41 2338.93 19.87 o 5 17 0 36.20 36.51 2.23 o 6 17 0 475.54 454.70 5.24 o 7 17 0 579.53 548.77 6.59 o 8 17 0 266.71 246.62 4.89 o 9 17 0 282.15 257.55 3.84 o 10 17 0 96.10 109.04 2.55 o 11 17 0 5.66 1.14 1.18 o 12 17 0 33.30 30.44 1.80 o 13 17 0 416.12 376.77 5.27 o 14 17 0 129.44 127.31 3.12 o 0 18 0 480.32 440.24 13.24 o 1 18 0 26.17 21.76 1.35 o 2 18 0 149.88 132.64 2.71 o 3 18 0 185.22 220.75 3.76 o 4 18 0 280.50 254.46 4.31 o 5 18 0 240.61 214.65 4.79 o 6 18 0 482.57 466.80 5.90 o 7 18 0 1.01 0.43 1.27 o 8 18 0 233.56 248.34 4.12 o 9 18 0 62.57 81.93 2.51 o 10 18 0 106.83 94.74 2.75 o 11 18 0 87.39 72.59 2.54 o 12 18 0 87.63 94.22 3.36 o 13 18 0 114.79 141.53 3.59 o 1 19 0 214.63 174.15 3.66 o 2 19 0 366.48 330.72 4.93 o 3 19 0 21.19 15.86 1.45 o 4 19 0 198.66 172.33 3.58 o 5 19 0 1696.70 1667.58 19.94 o 6 19 0 329.88 328.48 4.77 o 7 19 0 663.30 682.59 7.92 o 8 19 0 60.26 76.03 2.42 o 9 19 0 77.58 84.23 2.56 o 10 19 0 20.79 16.15 1.66 o 11 19 0 34.19 57.91 2.41 o 12 19 0 6.54 12.62 2.44 o 13 19 0 4.24 5.31 1.65 o 0 20 0 76.68 74.99 3.87 o 1 20 0 2.75 4.17 1.10 o 2 20 0 8.27 11.63 1.39 o 3 20 0 196.25 169.38 4.00 o 4 20 0 2.71 2.25 1.43 o 5 20 0 196.96 230.91 5.43 o 6 20 0 42.62 37.19 2.43 o 7 20 0 14.69 14.85 1.76 o 8 20 0 166.63 180.37 3.62 o 9 20 0 13.51 9.29 1.53 o 10 20 0 11.08 6.70 1.86 o 11 20 0 34.20 37.21 2.17 o 12 20 0 46.66 41.32 2.33 o 1 21 0 452.23 445.16 7.19 o 2 21 0 1210.00 1192.94 15.09 o 3 21 0 173.05 196.49 4.49 o 4 21 0 69.31 78.59 3.02 o 5 21 0 296.02 316.89 6.00 o 6 21 0 59.75 70.72 4.06 o 7 21 0 4.61 5.42 1.74 o 8 21 0 541.35 534.96 7.69 o 9 21 0 450.83 470.97 6.47 o 10 21 0 280.63 299.97 4.99 o 11 21 0 62.34 62.30 2.55 o 0 22 0 44.07 56.12 3.91 o 1 22 0 328.66 391.37 17.29 o 2 22 0 687.54 734.90 15.96 o 3 22 0 6.29 9.40 1.76 o 4 22 0 48.08 55.32 2.73 o 5 22 0 78.61 88.56 3.58 o 6 22 0 70.75 84.34 3.29 o 7 22 0 32.96 35.81 2.56 o 8 22 0 27.13 23.92 2.36 o 9 22 0 164.73 171.92 4.17 o 10 22 0 115.41 123.18 3.66 o 1 23 0 14.26 22.12 4.51 o 2 23 0 9.39 17.12 3.03 o 3 23 0 1.39 0.86 5.01 o 4 23 0 169.17 181.11 4.57 o 5 23 0 19.88 24.64 2.25 o 6 23 0 286.32 314.38 6.31 o 7 23 0 4.65 7.49 1.98 o 8 23 0 390.02 380.87 7.29 o 9 23 0 78.38 105.03 4.11 o 2 24 0 532.99 559.41 20.60 o 3 24 0 24.23 41.74 3.82 o 4 24 0 81.34 87.83 3.87 o 5 24 0 0.91 0.04 1.66 o 6 24 0 0.54 -0.38 1.77 o 7 24 0 101.42 123.99 4.15 o 8 24 0 12.79 17.28 2.40 o 4 25 0 237.02 228.09 7.83 o 5 25 0 2.63 7.65 2.36 o 6 25 0 22.69 30.66 2.71 o -18 1 1 58.36 79.68 1.99 o -17 1 1 281.28 296.97 3.60 o -16 1 1 556.99 569.73 5.06 o -15 1 1 244.77 251.87 2.84 o -14 1 1 219.41 256.00 2.87 o -13 1 1 205.17 228.54 2.46 o -12 1 1 254.92 229.92 2.24 o -11 1 1 81.51 83.78 1.27 o -10 1 1 2070.81 2083.42 12.77 o -9 1 1 549.37 589.36 4.34 o -8 1 1 475.33 477.89 3.74 o -7 1 1 347.40 386.52 3.59 o -6 1 1 1886.83 2039.32 16.25 o -5 1 1 146.83 150.52 1.71 o -4 1 1 6467.41 6497.85 45.13 o -3 1 1 1262.61 1300.18 11.52 o -2 1 1 5789.79 5536.45 47.71 o -1 1 1 4085.06 3900.97 41.89 o 0 1 1 1.58 4.43 0.41 o 1 1 1 5237.71 5197.83 48.99 o 2 1 1 4120.27 3995.44 43.55 o 3 1 1 1854.84 1922.24 17.54 o 4 1 1 1068.42 1138.67 9.34 o 5 1 1 1476.74 1410.00 10.36 o 6 1 1 1708.84 1662.17 13.33 o 7 1 1 881.93 797.59 5.95 o 8 1 1 2262.46 2276.34 14.30 o 9 1 1 20.92 16.79 0.98 o 10 1 1 12.17 1.41 0.85 o 11 1 1 17.83 16.52 0.78 o 12 1 1 611.75 587.20 4.88 o 13 1 1 1781.88 1688.14 10.05 o 14 1 1 325.08 298.09 2.89 o 15 1 1 216.04 223.63 2.55 o 16 1 1 142.14 165.73 2.24 o 17 1 1 165.66 214.34 3.10 o 18 1 1 0.03 0.12 1.20 o -18 2 1 43.99 40.65 1.83 o -17 2 1 16.57 22.74 1.34 o -16 2 1 514.91 580.01 5.12 o -15 2 1 41.24 56.48 1.56 o -14 2 1 14.71 24.15 1.32 o -13 2 1 1079.64 1098.79 7.52 o -12 2 1 1583.21 1706.59 10.33 o -11 2 1 1803.52 1848.11 10.81 o -10 2 1 13.89 5.39 0.66 o -9 2 1 691.35 622.41 4.43 o -8 2 1 4973.54 5069.55 29.59 o -7 2 1 194.26 272.68 2.96 o -6 2 1 3070.30 3593.65 26.58 o -5 2 1 1116.18 1127.13 8.28 o -4 2 1 7552.76 7360.35 48.82 o -3 2 1 2700.24 2431.60 19.79 o -2 2 1 51.51 67.03 1.01 o -1 2 1 84.12 105.00 1.44 o 0 2 1 2840.58 2920.47 21.45 o 1 2 1 11860.33 10813.96 97.80 o 2 2 1 193.52 193.96 2.74 o 3 2 1 2820.83 2868.43 52.12 o 4 2 1 394.04 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