#------------------------------------------------------------------------------ #$Date: 2016-04-03 00:16:17 +0300 (Sun, 03 Apr 2016) $ #$Revision: 180992 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/72/2207209.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_2207209_Fobs loop_ _publ_author_name 'Zheng, Lei' 'Zheng, Xiu-Fang' 'Zhang, Dan' 'Chang, Jun-Biao' _publ_section_title ; 4-Methoxyphenyl 4-bromo-7-methoxy-1,3-benzodioxole-5-carboxylate ; _journal_coeditor_code DN6259 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3786 _journal_page_last o3787 _journal_volume 61 _journal_year 2005 _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 90.618 _cell_angle_gamma 90.000 _cell_length_a 4.1749 _cell_length_b 18.8739 _cell_length_c 19.3351 _exptl_crystal_F_000 768.00 _reflns_d_resolution_high 0.8411 _cod_data_source_file dn6259Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 50918E in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 204.51 _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 5030.79 4942.48 217.66 o 4 0 0 586.11 528.89 69.36 o 1 1 0 1747.54 1732.42 47.65 o 2 1 0 8.93 6.94 4.92 o 3 1 0 572.18 515.67 19.05 o 4 1 0 167.56 148.79 41.89 o 0 2 0 2145.14 3062.05 136.17 o 1 2 0 14.79 21.88 2.90 o 2 2 0 790.36 740.56 28.15 o 3 2 0 847.97 846.48 28.23 o 4 2 0 0.33 13.03 14.01 o 1 3 0 5231.26 5015.41 136.66 o 2 3 0 10.32 8.16 5.10 o 3 3 0 1224.89 1162.37 36.33 o 4 3 0 114.04 104.45 18.11 o 0 4 0 16118.27 21419.06 932.97 o 1 4 0 3082.95 3002.56 73.04 o 2 4 0 1787.87 1742.36 49.88 o 3 4 0 11.97 4.72 21.28 o 4 4 0 490.98 473.91 28.33 o 1 5 0 12620.29 13274.66 335.26 o 2 5 0 2902.21 2851.06 225.92 o 3 5 0 1251.31 1148.44 41.09 o 4 5 0 70.88 72.66 23.91 o 0 6 0 74.41 105.19 9.87 o 1 6 0 1996.52 2141.97 78.77 o 2 6 0 1240.08 1418.22 37.64 o 3 6 0 318.17 309.19 16.55 o 4 6 0 25.87 12.73 18.27 o 1 7 0 6465.41 6754.20 352.58 o 2 7 0 37.54 35.55 6.82 o 3 7 0 356.62 333.02 16.58 o 4 7 0 76.14 70.10 19.40 o 0 8 0 3751.74 4286.38 293.02 o 1 8 0 942.18 1077.26 37.04 o 2 8 0 1831.30 1791.84 46.76 o 3 8 0 34.80 39.30 11.50 o 4 8 0 341.62 283.80 29.05 o 1 9 0 2044.64 2219.90 56.86 o 2 9 0 888.63 874.73 26.56 o 3 9 0 478.01 432.56 62.41 o 4 9 0 150.51 150.23 23.03 o 0 10 0 3.19 1.08 12.21 o 1 10 0 327.79 351.61 22.28 o 2 10 0 12.24 21.36 8.72 o 3 10 0 276.60 275.96 27.73 o 4 10 0 10.94 34.94 20.26 o 1 11 0 2409.12 2583.77 66.85 o 2 11 0 19.90 26.77 11.69 o 3 11 0 819.29 774.94 85.48 o 4 11 0 159.37 132.62 21.67 o 0 12 0 2251.57 2523.06 198.95 o 1 12 0 51.94 65.60 9.45 o 2 12 0 998.80 927.37 34.18 o 3 12 0 115.54 113.73 42.77 o 4 12 0 313.09 277.84 41.11 o 1 13 0 355.95 376.09 19.65 o 2 13 0 323.76 309.02 26.70 o 3 13 0 294.44 263.17 59.56 o 4 13 0 77.06 102.74 22.58 o 0 14 0 291.30 345.16 32.61 o 1 14 0 77.45 74.60 13.54 o 2 14 0 32.87 30.58 14.22 o 3 14 0 262.81 233.37 43.64 o 1 15 0 2073.78 2046.06 63.23 o 2 15 0 94.48 114.91 28.30 o 3 15 0 80.64 55.44 21.87 o 0 16 0 2667.69 2695.27 129.35 o 1 16 0 189.01 183.22 16.65 o 2 16 0 450.47 451.43 58.91 o 3 16 0 11.89 44.17 22.22 o 1 17 0 51.42 78.13 16.47 o 2 17 0 61.82 69.56 32.44 o 3 17 0 90.93 100.28 40.70 o 0 18 0 6.18 21.49 23.65 o 1 18 0 123.99 98.49 22.59 o 2 18 0 111.48 85.83 24.86 o 1 19 0 517.60 485.63 41.84 o 2 19 0 102.33 80.80 25.29 o 0 20 0 341.42 350.77 38.15 o 1 20 0 144.39 139.68 21.57 o 2 20 0 4.95 -12.99 24.99 o 1 21 0 296.27 278.48 24.97 o 0 22 0 8.95 32.41 28.14 o -3 0 1 1963.77 2018.72 93.79 o -1 0 1 7833.71 7977.69 348.27 o 1 0 1 771.18 720.04 72.73 o 3 0 1 918.28 899.35 37.66 o -4 1 1 360.63 354.72 24.08 o -3 1 1 33.36 11.66 8.74 o -2 1 1 2281.86 2192.28 69.96 o -1 1 1 14646.98 13687.80 1016.44 o 0 1 1 3644.23 3807.71 170.08 o 1 1 1 806.93 863.83 24.51 o 2 1 1 4013.11 3793.44 162.55 o 3 1 1 1112.55 1062.27 30.32 o 4 1 1 66.98 31.78 30.12 o -4 2 1 174.89 177.82 19.30 o -3 2 1 27.36 17.62 8.41 o -2 2 1 7.55 6.29 5.26 o -1 2 1 2364.92 2365.71 74.48 o 0 2 1 51.07 52.23 5.05 o 1 2 1 6573.39 6471.33 175.15 o 2 2 1 5166.50 4837.66 233.24 o 3 2 1 3.34 7.49 7.22 o 4 2 1 734.31 736.86 52.22 o -4 3 1 203.90 218.46 31.02 o -3 3 1 122.81 123.17 10.87 o -2 3 1 704.22 683.52 22.24 o -1 3 1 11680.68 11720.15 316.22 o 0 3 1 1517.27 1843.79 81.75 o 1 3 1 249.78 260.98 9.44 o 2 3 1 1138.20 983.49 50.56 o 3 3 1 1593.43 1576.16 46.87 o 4 3 1 3.68 8.41 15.85 o -4 4 1 14.41 6.25 17.03 o -3 4 1 2866.53 2636.55 75.06 o -2 4 1 33.26 28.65 8.60 o -1 4 1 8237.77 8636.74 232.29 o 0 4 1 2694.83 3419.18 395.25 o 1 4 1 6083.57 6231.10 227.74 o 2 4 1 223.03 210.98 21.51 o 3 4 1 1685.92 1608.50 47.91 o 4 4 1 66.99 67.68 16.61 o -4 5 1 647.02 583.10 35.10 o -3 5 1 321.66 305.77 20.54 o -2 5 1 1046.35 1006.62 59.22 o -1 5 1 519.06 586.76 34.96 o 0 5 1 1330.67 1674.36 130.00 o 1 5 1 141.69 131.06 8.95 o 2 5 1 2606.84 2661.64 85.68 o 3 5 1 576.40 568.13 29.98 o 4 5 1 153.28 121.70 17.97 o -4 6 1 235.10 216.76 23.25 o -3 6 1 9.83 4.90 9.26 o -2 6 1 17.93 26.64 8.22 o -1 6 1 1690.23 1939.90 44.75 o 0 6 1 1041.15 1349.24 35.03 o 1 6 1 2.55 1.68 4.35 o 2 6 1 1786.63 1748.70 45.33 o 3 6 1 76.35 76.12 10.82 o 4 6 1 204.20 212.00 20.54 o -4 7 1 223.60 185.59 22.57 o -3 7 1 148.78 159.69 17.36 o -2 7 1 3177.95 3277.64 138.19 o -1 7 1 742.36 857.44 24.51 o 0 7 1 4179.27 5205.16 128.65 o 1 7 1 74.54 91.26 6.89 o 2 7 1 1944.05 1986.06 51.27 o 3 7 1 714.26 683.57 36.85 o 4 7 1 228.98 201.08 22.33 o -4 8 1 3.99 0.12 25.83 o -3 8 1 1312.69 1242.73 70.38 o -2 8 1 687.80 709.06 46.98 o -1 8 1 9895.61 10179.54 246.46 o 0 8 1 78.53 95.32 7.12 o 1 8 1 10299.99 12164.70 361.52 o 2 8 1 2.11 0.33 6.94 o 3 8 1 1015.26 841.71 75.78 o 4 8 1 76.58 114.47 29.22 o -4 9 1 134.98 144.34 22.69 o -3 9 1 65.31 72.82 13.59 o -2 9 1 879.30 777.13 36.76 o -1 9 1 244.89 265.21 13.20 o 0 9 1 5746.51 7364.96 182.91 o 1 9 1 47.40 65.60 8.87 o 2 9 1 312.93 313.98 15.42 o 3 9 1 394.68 367.94 21.38 o 4 9 1 101.68 96.52 40.96 o -4 10 1 102.87 116.51 23.16 o -3 10 1 112.08 105.42 17.80 o -2 10 1 23.01 32.50 10.59 o -1 10 1 238.24 307.61 17.24 o 0 10 1 3.66 5.01 6.27 o 1 10 1 1382.34 1518.17 41.10 o 2 10 1 609.28 686.98 23.41 o 3 10 1 26.58 22.46 14.08 o 4 10 1 73.96 76.01 18.91 o -4 11 1 138.75 119.69 23.43 o -3 11 1 2.86 38.75 15.23 o -2 11 1 733.08 730.21 28.32 o -1 11 1 388.42 410.07 20.20 o 0 11 1 3572.74 4640.12 116.42 o 1 11 1 195.99 242.57 21.49 o 2 11 1 695.62 698.90 27.78 o 3 11 1 645.90 572.52 96.21 o 4 11 1 1.64 23.63 20.28 o -4 12 1 2.65 26.03 28.59 o -3 12 1 336.70 319.02 60.47 o -2 12 1 46.22 63.08 12.53 o -1 12 1 2757.42 3189.47 92.29 o 0 12 1 13.42 12.55 8.28 o 1 12 1 2407.16 2609.93 67.36 o 2 12 1 210.41 218.18 21.26 o 3 12 1 160.46 152.68 21.47 o 4 12 1 0.47 25.58 22.66 o -4 13 1 133.75 114.11 66.88 o -3 13 1 194.85 158.88 45.75 o -2 13 1 287.90 317.05 27.43 o -1 13 1 22.46 21.73 10.27 o 0 13 1 2784.36 3395.90 105.18 o 1 13 1 266.19 283.93 19.20 o 2 13 1 894.12 885.14 38.25 o 3 13 1 321.53 345.12 37.03 o 4 13 1 14.13 42.33 27.52 o -3 14 1 11.64 26.89 16.99 o -2 14 1 88.26 76.72 14.75 o -1 14 1 15.51 16.00 10.86 o 0 14 1 125.23 162.23 12.89 o 1 14 1 1.06 17.18 11.30 o 2 14 1 96.10 139.74 17.92 o 3 14 1 80.21 78.30 51.58 o -3 15 1 15.04 36.83 20.40 o -2 15 1 1116.65 1146.39 79.35 o -1 15 1 107.77 123.88 14.52 o 0 15 1 2076.80 2363.67 153.92 o 1 15 1 2.74 -5.71 11.98 o 2 15 1 235.81 241.45 20.45 o 3 15 1 1.32 29.31 21.88 o -3 16 1 400.57 347.42 29.77 o -2 16 1 13.35 25.83 14.94 o -1 16 1 1130.73 1121.85 80.66 o 0 16 1 257.22 261.40 21.19 o 1 16 1 986.12 949.85 42.83 o 2 16 1 1.43 1.53 19.23 o 3 16 1 214.09 158.03 33.45 o -3 17 1 4.31 2.12 21.81 o -2 17 1 269.40 249.62 32.48 o -1 17 1 118.22 99.40 28.49 o 0 17 1 885.46 957.83 41.28 o 1 17 1 701.24 751.99 31.90 o 2 17 1 535.99 501.29 36.34 o 3 17 1 220.17 162.03 27.72 o -2 18 1 22.80 43.13 17.70 o -1 18 1 5.33 9.72 14.84 o 0 18 1 477.58 441.55 28.27 o 1 18 1 56.93 46.74 17.20 o 2 18 1 618.35 567.58 54.17 o -2 19 1 552.24 483.06 43.16 o -1 19 1 50.52 34.82 16.60 o 0 19 1 359.10 350.59 26.70 o 1 19 1 99.13 81.10 19.30 o 2 19 1 100.15 90.45 25.15 o -2 20 1 168.61 131.21 27.97 o -1 20 1 665.26 641.08 72.12 o 0 20 1 3.99 -18.30 17.53 o 1 20 1 548.38 481.19 30.76 o 2 20 1 75.06 32.15 27.28 o -1 21 1 9.28 -5.54 18.66 o 0 21 1 133.61 136.25 22.19 o 1 21 1 5.48 10.22 19.15 o 0 22 1 14.87 -9.42 17.91 o -4 0 2 640.47 579.26 39.82 o -2 0 2 2523.16 2561.04 115.33 o 0 0 2 14690.35 12153.07 533.77 o 2 0 2 3992.51 3771.67 131.75 o 4 0 2 219.03 205.32 45.66 o -4 1 2 44.66 19.44 13.08 o -3 1 2 948.77 998.58 36.44 o -2 1 2 292.99 264.11 13.46 o -1 1 2 41825.09 41986.85 1292.83 o 0 1 2 860.74 772.37 24.55 o 1 1 2 1815.28 1710.73 42.58 o 2 1 2 3529.86 3423.64 84.58 o 3 1 2 663.98 582.37 19.43 o 4 1 2 514.73 444.24 42.71 o -4 2 2 5.72 25.04 12.69 o -3 2 2 221.46 193.05 14.26 o -2 2 2 861.10 911.24 31.46 o -1 2 2 7899.04 7782.56 240.82 o 0 2 2 9773.04 9898.75 305.94 o 1 2 2 1479.42 1421.43 39.76 o 2 2 2 28.14 31.99 4.68 o 3 2 2 539.87 493.55 17.69 o 4 2 2 13.89 17.72 27.53 o -4 3 2 14.73 6.28 18.21 o -3 3 2 1120.71 1149.82 37.01 o -2 3 2 308.73 310.71 13.66 o -1 3 2 31771.11 30932.42 1883.02 o 0 3 2 285.88 312.18 15.12 o 1 3 2 7444.16 7211.71 356.22 o 2 3 2 5452.94 5197.15 217.54 o 3 3 2 520.24 507.65 25.15 o 4 3 2 46.90 59.68 29.32 o -4 4 2 595.30 508.70 33.16 o -3 4 2 2.26 6.01 8.70 o -2 4 2 11671.43 11344.71 307.37 o -1 4 2 65.38 79.35 5.45 o 0 4 2 10461.19 12536.40 593.00 o 1 4 2 1468.74 1372.40 67.28 o 2 4 2 875.18 831.80 25.92 o 3 4 2 1.22 -9.34 7.06 o 4 4 2 222.43 185.11 48.62 o -4 5 2 86.43 93.57 33.56 o -3 5 2 37.24 27.62 8.08 o -2 5 2 433.12 397.08 28.91 o -1 5 2 4019.07 4149.92 102.74 o 0 5 2 2394.10 2725.49 240.37 o 1 5 2 877.90 934.66 44.99 o 2 5 2 223.03 224.66 16.23 o 3 5 2 252.71 244.62 50.00 o 4 5 2 341.12 326.65 23.01 o -4 6 2 5.09 -26.80 27.23 o -3 6 2 14.44 8.05 12.31 o -2 6 2 199.94 228.63 13.32 o -1 6 2 525.46 540.32 17.14 o 0 6 2 355.67 453.54 22.48 o 1 6 2 4792.23 5368.94 183.86 o 2 6 2 1.53 2.67 6.37 o 3 6 2 1746.07 1599.32 80.02 o 4 6 2 56.72 55.25 16.50 o -4 7 2 9.49 -2.92 21.97 o -3 7 2 1299.42 1287.74 83.38 o -2 7 2 1383.05 1464.31 72.69 o -1 7 2 2352.19 2362.91 59.84 o 0 7 2 1901.51 2373.91 67.13 o 1 7 2 1455.38 1706.07 71.78 o 2 7 2 835.42 801.21 25.66 o 3 7 2 363.97 365.86 44.19 o 4 7 2 186.91 164.86 16.11 o -4 8 2 342.17 260.80 61.35 o -3 8 2 3.69 5.96 13.93 o -2 8 2 3431.55 3440.28 218.06 o -1 8 2 931.66 1129.40 31.21 o 0 8 2 8428.01 10828.36 277.62 o 1 8 2 1616.19 1980.61 130.55 o 2 8 2 2005.39 1885.40 94.21 o 3 8 2 70.74 90.67 22.89 o 4 8 2 59.86 63.90 19.12 o -4 9 2 3.87 -4.87 17.91 o -3 9 2 356.39 306.35 29.41 o -2 9 2 16.78 7.87 8.96 o -1 9 2 184.48 136.87 9.38 o 0 9 2 8923.24 11514.66 280.83 o 1 9 2 533.03 480.44 27.46 o 2 9 2 2261.06 2231.65 62.47 o 3 9 2 277.29 251.84 25.03 o 4 9 2 262.36 273.28 26.49 o -4 10 2 8.98 -13.86 19.14 o -3 10 2 51.71 42.93 16.51 o -2 10 2 19.28 14.28 10.37 o -1 10 2 457.46 511.05 20.41 o 0 10 2 36.94 66.33 8.26 o 1 10 2 1159.99 1148.10 43.88 o 2 10 2 17.63 37.62 9.49 o 3 10 2 1118.86 1060.56 48.66 o 4 10 2 5.41 24.71 19.11 o -4 11 2 8.84 17.00 21.13 o -3 11 2 565.86 580.20 94.28 o -2 11 2 164.25 170.11 17.78 o -1 11 2 3218.23 3391.09 89.61 o 0 11 2 172.14 216.66 12.44 o 1 11 2 205.06 211.46 22.67 o 2 11 2 6.97 18.87 9.94 o 3 11 2 507.48 442.91 41.69 o 4 11 2 43.28 54.72 21.38 o -4 12 2 424.35 369.41 32.01 o -3 12 2 47.09 38.48 17.52 o -2 12 2 2038.51 1910.42 83.30 o -1 12 2 342.32 401.15 20.78 o 0 12 2 2658.84 3088.73 115.06 o 1 12 2 42.91 49.56 11.36 o 2 12 2 493.40 484.68 24.26 o 3 12 2 48.65 67.75 24.58 o 4 12 2 49.25 70.37 23.19 o -4 13 2 78.91 51.92 22.79 o -3 13 2 15.40 -6.35 17.55 o -2 13 2 109.69 109.48 16.33 o -1 13 2 563.92 599.31 23.28 o 0 13 2 149.00 187.06 12.19 o 1 13 2 960.84 1002.40 35.33 o 2 13 2 401.85 458.14 46.11 o 3 13 2 7.59 22.08 18.02 o 4 13 2 201.10 243.70 39.99 o -3 14 2 40.42 44.67 19.31 o -2 14 2 217.04 220.53 29.44 o -1 14 2 364.33 381.47 19.43 o 0 14 2 622.29 696.27 48.01 o 1 14 2 529.65 557.00 25.66 o 2 14 2 1.11 15.39 34.72 o 3 14 2 367.90 375.19 30.60 o -3 15 2 215.91 171.21 48.04 o -2 15 2 15.08 -9.88 14.18 o -1 15 2 1479.75 1461.56 48.15 o 0 15 2 141.40 160.89 16.05 o 1 15 2 283.46 279.16 20.00 o 2 15 2 633.98 543.91 41.48 o 3 15 2 276.70 236.58 36.99 o -3 16 2 4.13 11.63 18.23 o -2 16 2 352.41 380.61 36.53 o -1 16 2 2.20 8.82 14.96 o 0 16 2 765.42 766.36 43.44 o 1 16 2 475.39 440.64 25.04 o 2 16 2 413.35 392.81 91.13 o 3 16 2 119.14 102.28 27.60 o -3 17 2 131.39 102.46 25.87 o -2 17 2 3.36 -7.17 14.81 o -1 17 2 487.44 498.79 56.24 o 0 17 2 8.61 -8.03 15.14 o 1 17 2 325.11 280.84 20.32 o 2 17 2 114.79 98.66 25.85 o 3 17 2 51.91 32.94 27.69 o -2 18 2 336.20 348.15 69.47 o -1 18 2 1.03 13.59 15.81 o 0 18 2 152.85 148.23 19.21 o 1 18 2 837.45 871.83 41.86 o 2 18 2 41.01 44.14 30.97 o -2 19 2 7.17 -2.14 17.11 o -1 19 2 279.56 296.17 61.85 o 0 19 2 2.62 -10.42 16.90 o 1 19 2 30.57 13.85 16.53 o 2 19 2 255.82 231.80 67.18 o -2 20 2 69.77 66.47 27.32 o -1 20 2 11.01 -25.90 17.27 o 0 20 2 552.41 542.64 33.88 o 1 20 2 0.68 -23.68 24.58 o 2 20 2 45.37 49.85 28.10 o -1 21 2 94.76 96.87 27.34 o 0 21 2 248.25 196.22 22.81 o 1 21 2 1.55 -33.21 22.14 o 0 22 2 27.72 -9.34 18.99 o -3 0 3 2440.60 2620.00 120.85 o -1 0 3 305.41 313.52 17.44 o 1 0 3 16130.82 15414.84 529.42 o 3 0 3 68.82 41.16 9.34 o -4 1 3 273.29 268.00 22.66 o -3 1 3 0.44 -12.73 10.13 o -2 1 3 440.99 433.70 18.12 o -1 1 3 11075.02 11250.37 520.54 o 0 1 3 485.75 477.55 17.01 o 1 1 3 26004.27 24920.50 729.23 o 2 1 3 365.90 340.78 11.73 o 3 1 3 1101.20 979.87 28.02 o 4 1 3 10.09 32.69 26.93 o -4 2 3 0.04 -12.48 12.85 o -3 2 3 143.80 156.04 13.45 o -2 2 3 2546.58 2924.95 92.92 o 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