#------------------------------------------------------------------------------ #$Date: 2010-03-05 20:15:21 +0200 (Fri, 05 Mar 2010) $ #$Revision: 1024 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2225107.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_2225107_Fobs loop_ _publ_author_name 'Song, Yang' 'Parkin, Sean' 'Lehmler, Hans-Joachim' _publ_section_title ; 1-Bromo-4-chloro-2,5-dimethoxybenzene ; _journal_coeditor_code SI2231 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o339 _journal_volume 66 _journal_year 2010 _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 90.853 _cell_angle_gamma 90.000 _cell_length_a 6.3804 _cell_length_b 8.2586 _cell_length_c 8.6337 _exptl_crystal_F_000 248.00 _reflns_d_resolution_high .7749 _[local]_cod_data_source_file si2231Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' k07108 - P21/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 119.78 _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 8121.74 8264.86 184.99 o 4 0 0 1125.77 1122.04 33.08 o 6 0 0 991.90 1047.87 51.36 o 8 0 0 91.56 64.81 31.36 o 1 1 0 2850.59 2762.89 46.94 o 2 1 0 253.30 258.73 4.51 o 3 1 0 70.82 82.12 2.12 o 4 1 0 448.05 429.41 9.87 o 5 1 0 244.15 231.87 7.85 o 6 1 0 591.99 635.06 20.05 o 7 1 0 3.88 -1.85 8.76 o 8 1 0 274.87 256.70 26.93 o 0 2 0 187.53 179.32 3.96 o 1 2 0 1719.64 1645.79 33.47 o 2 2 0 4594.41 4620.80 80.08 o 3 2 0 477.77 491.23 8.23 o 4 2 0 2197.84 2307.85 52.29 o 5 2 0 .47 9.18 10.58 o 6 2 0 205.80 211.64 10.72 o 7 2 0 1.15 -11.93 15.38 o 8 2 0 87.71 51.35 17.11 o 1 3 0 324.13 327.52 6.60 o 2 3 0 227.50 238.34 9.29 o 3 3 0 19.53 19.63 2.37 o 4 3 0 1054.59 1065.88 27.22 o 5 3 0 17.31 20.11 5.65 o 6 3 0 311.11 315.43 16.27 o 7 3 0 71.88 89.72 40.90 o 0 4 0 4280.15 4342.01 176.32 o 1 4 0 229.12 232.41 4.15 o 2 4 0 2341.36 2356.53 50.73 o 3 4 0 2.15 .65 2.32 o 4 4 0 1736.48 1805.83 43.45 o 5 4 0 126.63 146.24 11.24 o 6 4 0 551.99 573.81 41.60 o 7 4 0 16.60 24.58 13.53 o 1 5 0 123.23 125.52 2.83 o 2 5 0 515.25 523.23 11.70 o 3 5 0 517.00 512.86 12.96 o 4 5 0 37.95 49.71 7.96 o 5 5 0 110.96 107.16 9.28 o 6 5 0 207.94 192.45 15.97 o 7 5 0 33.80 26.86 25.34 o 0 6 0 2720.82 2819.93 79.20 o 1 6 0 461.06 486.70 13.78 o 2 6 0 1550.03 1566.58 30.19 o 3 6 0 1251.03 1284.64 32.59 o 4 6 0 291.81 296.93 21.70 o 5 6 0 106.40 119.27 10.38 o 6 6 0 143.33 137.99 15.46 o 1 7 0 4.62 11.30 4.83 o 2 7 0 72.71 83.29 28.09 o 3 7 0 5.50 15.83 6.09 o 4 7 0 193.20 176.73 10.01 o 5 7 0 150.75 138.48 11.57 o 6 7 0 90.93 103.00 16.57 o 0 8 0 317.29 372.55 34.00 o 1 8 0 761.51 825.27 23.64 o 2 8 0 387.97 395.83 14.65 o 3 8 0 39.81 63.80 17.38 o 4 8 0 346.75 354.50 17.47 o 5 8 0 57.82 82.00 11.76 o 1 9 0 22.23 20.78 9.41 o 2 9 0 123.79 94.59 14.32 o 3 9 0 91.97 97.35 16.80 o 4 9 0 20.28 23.99 19.86 o 0 10 0 216.20 223.24 24.31 o 1 10 0 271.94 302.22 29.80 o 2 10 0 180.09 170.68 27.44 o -7 0 1 108.63 142.69 15.42 o -5 0 1 456.51 441.98 20.15 o -3 0 1 5565.21 5924.77 146.98 o -1 0 1 5203.07 5102.01 111.11 o 1 0 1 674.22 698.07 19.51 o 3 0 1 3794.33 3997.96 104.53 o 5 0 1 757.90 776.42 30.65 o 7 0 1 271.56 240.80 22.22 o -8 1 1 6.41 -3.06 21.88 o -7 1 1 440.11 444.67 48.65 o -6 1 1 3.72 3.77 6.43 o -5 1 1 934.93 929.54 46.92 o -4 1 1 218.67 237.69 6.63 o -3 1 1 694.61 675.23 12.12 o -2 1 1 224.80 226.93 3.60 o -1 1 1 775.05 725.79 20.69 o 0 1 1 283.70 260.26 4.10 o 1 1 1 1005.52 991.10 19.10 o 2 1 1 981.15 1004.57 18.90 o 3 1 1 265.90 279.79 10.99 o 4 1 1 2.36 4.70 7.18 o 5 1 1 773.65 803.93 23.92 o 6 1 1 62.93 61.98 7.91 o 7 1 1 235.14 208.15 13.77 o 8 1 1 24.06 21.59 16.04 o -8 2 1 4.68 29.45 18.56 o -7 2 1 93.61 82.94 12.91 o -6 2 1 4.30 -1.16 6.43 o -5 2 1 766.81 799.06 31.17 o -4 2 1 4.99 7.84 2.40 o -3 2 1 1056.67 1025.32 16.52 o -2 2 1 298.56 301.27 5.35 o -1 2 1 8337.14 8025.95 126.35 o 0 2 1 939.83 915.54 12.16 o 1 2 1 14346.15 15109.82 402.63 o 2 2 1 513.30 529.98 13.11 o 3 2 1 2697.35 2799.60 90.93 o 4 2 1 49.40 47.33 3.87 o 5 2 1 1962.83 2055.73 67.45 o 6 2 1 124.48 132.65 8.96 o 7 2 1 458.68 431.53 25.68 o 8 2 1 3.43 40.46 19.46 o -7 3 1 442.94 425.89 23.36 o -6 3 1 113.40 114.32 10.47 o -5 3 1 687.72 677.99 21.20 o -4 3 1 350.37 359.22 11.37 o -3 3 1 1788.56 1870.61 32.13 o -2 3 1 26.77 32.02 2.09 o -1 3 1 914.44 873.85 13.80 o 0 3 1 182.15 177.90 2.76 o 1 3 1 934.47 987.40 35.75 o 2 3 1 354.58 336.17 14.66 o 3 3 1 9.79 6.73 2.74 o 4 3 1 223.68 219.82 8.43 o 5 3 1 13.44 22.68 11.23 o 6 3 1 31.54 36.92 8.10 o 7 3 1 235.56 227.39 16.93 o -7 4 1 100.93 98.07 14.78 o -6 4 1 .33 -5.61 9.03 o -5 4 1 389.97 389.68 15.01 o -4 4 1 196.29 186.54 8.89 o -3 4 1 1678.65 1737.16 38.36 o -2 4 1 277.71 273.22 5.06 o -1 4 1 1987.86 1929.85 31.14 o 0 4 1 70.41 65.04 2.74 o 1 4 1 2661.24 2637.53 42.12 o 2 4 1 2314.43 2423.16 74.19 o 3 4 1 3459.82 3639.12 129.76 o 4 4 1 873.55 870.17 23.24 o 5 4 1 519.33 541.01 20.86 o 6 4 1 .44 4.61 11.19 o 7 4 1 103.74 80.92 21.43 o -7 5 1 97.18 78.74 19.60 o -6 5 1 163.63 157.71 15.42 o -5 5 1 363.73 365.01 17.39 o -4 5 1 152.80 143.08 7.85 o -3 5 1 269.48 268.62 6.80 o -2 5 1 55.86 57.32 4.97 o -1 5 1 4.50 1.89 1.93 o 0 5 1 55.80 64.42 4.18 o 1 5 1 308.81 316.72 6.10 o 2 5 1 174.62 174.74 13.20 o 3 5 1 84.12 77.05 14.24 o 4 5 1 1.15 .30 5.64 o 5 5 1 493.10 494.41 26.42 o 6 5 1 45.89 31.15 19.73 o 7 5 1 78.58 73.07 17.43 o -6 6 1 38.84 55.29 16.33 o -5 6 1 439.48 449.83 18.58 o -4 6 1 104.73 96.17 6.72 o -3 6 1 1121.14 1172.41 41.82 o -2 6 1 114.57 116.49 3.79 o -1 6 1 1461.62 1536.28 31.78 o 0 6 1 961.92 1020.65 24.28 o 1 6 1 1273.70 1256.40 31.95 o 2 6 1 238.94 240.80 6.84 o 3 6 1 598.84 604.92 13.71 o 4 6 1 61.22 69.63 7.96 o 5 6 1 547.32 548.62 28.26 o 6 6 1 75.89 46.66 14.20 o -6 7 1 32.36 37.15 14.66 o -5 7 1 197.28 163.71 12.58 o -4 7 1 206.85 211.52 11.55 o -3 7 1 125.74 120.34 11.37 o -2 7 1 414.19 432.42 15.04 o -1 7 1 555.28 590.91 22.12 o 0 7 1 51.24 57.26 6.79 o 1 7 1 28.92 29.06 5.81 o 2 7 1 21.39 13.80 7.84 o 3 7 1 11.06 19.89 13.06 o 4 7 1 134.15 124.29 13.46 o 5 7 1 19.69 34.91 13.20 o 6 7 1 133.05 98.81 16.77 o -5 8 1 37.75 59.16 11.99 o -4 8 1 115.55 116.55 11.15 o -3 8 1 188.70 189.20 21.30 o -2 8 1 878.54 937.35 44.53 o -1 8 1 938.73 977.37 29.34 o 0 8 1 449.51 455.98 19.23 o 1 8 1 753.79 737.75 30.82 o 2 8 1 370.86 382.89 17.38 o 3 8 1 396.32 361.15 48.78 o 4 8 1 270.24 287.35 15.87 o 5 8 1 304.28 327.94 50.85 o -4 9 1 126.42 116.13 15.71 o -3 9 1 73.47 54.71 19.08 o -2 9 1 15.74 28.22 16.59 o -1 9 1 27.96 12.60 17.77 o 0 9 1 91.65 83.18 10.30 o 1 9 1 3.39 7.77 7.59 o 2 9 1 6.92 20.64 12.83 o 3 9 1 .21 -5.59 22.34 o 4 9 1 118.14 103.59 15.55 o -2 10 1 76.69 105.25 19.49 o -1 10 1 23.09 27.19 17.08 o 0 10 1 411.81 402.75 39.23 o 1 10 1 150.11 131.20 28.75 o 2 10 1 365.76 348.30 37.92 o -8 0 2 33.94 12.02 32.40 o -6 0 2 32.01 21.43 8.10 o -4 0 2 420.69 432.61 12.30 o -2 0 2 2384.45 2294.48 44.87 o 0 0 2 7638.93 7171.26 177.77 o 2 0 2 2596.74 2583.98 74.69 o 4 0 2 2577.67 2667.12 109.55 o 6 0 2 2275.94 2463.28 99.40 o 8 0 2 139.05 102.19 23.52 o -8 1 2 354.29 322.07 31.77 o -7 1 2 131.25 127.54 16.99 o -6 1 2 857.47 862.60 29.99 o -5 1 2 113.49 125.90 6.15 o -4 1 2 1573.67 1565.39 32.59 o -3 1 2 106.25 121.90 3.14 o -2 1 2 3181.32 3168.25 45.82 o -1 1 2 202.91 203.95 3.05 o 0 1 2 1631.95 1463.86 22.74 o 1 1 2 983.37 915.40 15.60 o 2 1 2 3.47 14.04 1.66 o 3 1 2 28.31 33.36 2.40 o 4 1 2 27.10 34.17 9.01 o 5 1 2 73.19 78.54 6.79 o 6 1 2 58.76 53.08 8.49 o 7 1 2 138.05 137.64 13.06 o 8 1 2 80.88 77.59 21.84 o -7 2 2 3.12 28.40 20.77 o -6 2 2 201.67 206.96 26.27 o -5 2 2 1.62 2.00 3.95 o -4 2 2 1109.19 1143.21 22.50 o -3 2 2 129.79 137.75 7.71 o -2 2 2 4167.03 4193.43 63.79 o -1 2 2 26.49 29.17 1.11 o 0 2 2 3905.09 3726.18 54.99 o 1 2 2 56.56 64.82 1.93 o 2 2 2 5487.20 5580.84 272.65 o 3 2 2 547.40 554.19 29.47 o 4 2 2 2424.46 2519.48 64.32 o 5 2 2 187.34 178.03 8.97 o 6 2 2 241.43 243.54 14.64 o 7 2 2 7.97 8.15 21.03 o -7 3 2 14.64 14.95 42.46 o -6 3 2 457.43 456.76 18.00 o -5 3 2 39.15 37.59 7.84 o -4 3 2 826.97 777.32 17.62 o -3 3 2 12.72 8.88 2.40 o -2 3 2 214.75 183.64 5.23 o -1 3 2 191.20 198.81 5.36 o 0 3 2 503.71 479.84 6.87 o 1 3 2 111.65 131.34 3.13 o 2 3 2 890.26 925.72 25.59 o 3 3 2 134.47 126.67 5.98 o 4 3 2 88.13 81.49 17.51 o 5 3 2 2.06 3.53 5.54 o 6 3 2 310.45 302.50 17.78 o 7 3 2 86.33 110.37 15.46 o -7 4 2 .25 17.00 38.67 o -6 4 2 88.69 81.24 10.15 o -5 4 2 11.54 12.91 6.74 o -4 4 2 586.79 587.57 16.62 o -3 4 2 93.58 90.39 3.79 o -2 4 2 784.19 710.66 23.46 o -1 4 2 1350.92 1368.11 21.84 o 0 4 2 3983.34 4084.14 58.41 o 1 4 2 1146.28 1181.79 26.66 o 2 4 2 3423.30 3419.92 74.75 o 3 4 2 2.37 11.07 9.80 o 4 4 2 885.08 888.98 22.90 o 5 4 2 40.04 47.40 14.50 o 6 4 2 600.60 578.40 37.81 o 7 4 2 30.61 38.56 15.29 o -7 5 2 27.80 8.14 15.29 o -6 5 2 467.03 485.15 38.58 o -5 5 2 118.72 124.63 12.02 o -4 5 2 1029.67 1080.79 30.50 o -3 5 2 554.21 568.11 18.45 o -2 5 2 1578.24 1621.00 28.12 o -1 5 2 57.25 53.61 2.12 o 0 5 2 374.49 377.04 7.78 o 1 5 2 70.99 78.46 3.04 o 2 5 2 4.58 11.92 2.67 o 3 5 2 145.44 128.65 9.54 o 4 5 2 64.60 55.03 5.69 o 5 5 2 56.30 55.33 10.35 o 6 5 2 8.12 18.99 28.48 o 7 5 2 101.08 56.88 35.41 o -6 6 2 73.02 73.53 12.90 o -5 6 2 24.62 35.38 8.78 o -4 6 2 113.11 120.25 8.95 o -3 6 2 84.83 93.75 5.26 o -2 6 2 1077.86 1108.02 21.16 o -1 6 2 152.63 151.80 12.42 o 0 6 2 994.32 985.31 23.54 o 1 6 2 538.13 547.55 15.50 o 2 6 2 708.53 703.26 24.09 o 3 6 2 998.34 1011.16 24.02 o 4 6 2 1253.77 1252.30 38.61 o 5 6 2 99.59 84.70 21.30 o 6 6 2 509.19 519.56 33.61 o -6 7 2 119.24 124.82 15.32 o -5 7 2 423.27 398.05 22.36 o -4 7 2 121.57 130.08 10.41 o -3 7 2 149.76 176.12 26.66 o -2 7 2 142.85 153.89 8.16 o -1 7 2 183.66 177.68 6.07 o 0 7 2 92.71 84.34 4.58 o 1 7 2 52.64 44.31 4.43 o 2 7 2 14.95 11.89 4.10 o 3 7 2 100.63 89.82 6.53 o 4 7 2 138.64 130.95 29.93 o 5 7 2 57.35 56.37 12.13 o 6 7 2 11.80 21.54 14.42 o -5 8 2 23.34 18.10 12.37 o -4 8 2 348.37 335.06 17.62 o -3 8 2 160.63 197.68 14.62 o -2 8 2 358.32 360.19 21.78 o -1 8 2 252.30 267.88 13.10 o 0 8 2 381.58 397.85 20.54 o 1 8 2 410.65 412.06 19.78 o 2 8 2 601.81 566.16 27.22 o 3 8 2 230.92 234.02 23.40 o 4 8 2 257.07 244.42 16.21 o 5 8 2 339.87 299.49 23.29 o -4 9 2 64.36 58.39 20.64 o -3 9 2 192.57 204.93 20.53 o -2 9 2 61.18 57.24 14.23 o -1 9 2 166.10 187.49 16.74 o 0 9 2 206.44 208.07 12.42 o 1 9 2 .08 2.64 12.09 o 2 9 2 61.09 74.77 14.36 o 3 9 2 15.59 37.10 22.73 o 4 9 2 49.53 60.88 18.55 o -2 10 2 84.63 93.78 19.83 o -1 10 2 504.46 489.13 51.79 o 0 10 2 277.40 285.86 23.56 o 1 10 2 221.07 226.11 19.87 o 2 10 2 141.11 103.76 27.96 o -7 0 3 4.43 -11.23 18.55 o -5 0 3 338.89 357.28 12.55 o -3 0 3 1641.70 1667.65 40.54 o -1 0 3 4075.70 4016.33 77.36 o 1 0 3 6094.80 6136.17 137.67 o 3 0 3 7441.35 8204.65 235.44 o 5 0 3 1593.81 1689.81 66.17 o 7 0 3 140.17 150.02 16.47 o -7 1 3 541.71 510.72 26.69 o -6 1 3 13.36 16.64 7.10 o -5 1 3 918.20 965.23 22.40 o -4 1 3 8.74 11.36 5.62 o -3 1 3 1526.04 1479.60 23.94 o -2 1 3 4.02 6.13 1.38 o -1 1 3 2362.39 2285.49 31.99 o 0 1 3 195.05 197.05 3.39 o 1 1 3 959.29 910.44 14.96 o 2 1 3 401.04 421.13 8.18 o 3 1 3 57.37 60.18 5.10 o 4 1 3 75.89 88.90 9.28 o 5 1 3 1.04 4.01 6.36 o 6 1 3 9.92 9.14 8.31 o 7 1 3 26.43 21.03 10.94 o -7 2 3 .14 23.88 12.09 o -6 2 3 43.41 30.24 10.45 o -5 2 3 19.25 20.15 5.62 o -4 2 3 6.72 8.04 2.49 o -3 2 3 570.99 556.49 9.48 o -2 2 3 505.23 541.01 18.99 o -1 2 3 1724.29 1616.02 23.62 o 0 2 3 463.48 457.50 7.68 o 1 2 3 2991.46 2997.49 50.18 o 2 2 3 245.16 238.05 6.41 o 3 2 3 1264.06 1206.93 28.92 o 4 2 3 250.18 253.95 9.33 o 5 2 3 1301.03 1345.70 37.22 o 6 2 3 38.39 29.51 8.66 o 7 2 3 738.77 745.03 35.87 o -7 3 3 203.94 205.86 40.39 o -6 3 3 60.17 32.25 8.73 o -5 3 3 1350.52 1347.65 35.74 o -4 3 3 67.29 69.36 4.97 o -3 3 3 2778.05 2787.23 56.80 o -2 3 3 412.69 415.83 10.86 o -1 3 3 1828.80 1823.32 27.47 o 0 3 3 177.13 162.50 2.89 o 1 3 3 782.96 803.28 15.21 o 2 3 3 69.77 72.65 3.09 o 3 3 3 254.00 241.37 9.68 o 4 3 3 8.36 9.33 4.20 o 5 3 3 3.52 -6.53 6.83 o 6 3 3 7.28 -4.62 9.67 o 7 3 3 95.72 80.16 16.31 o -7 4 3 66.10 65.16 13.85 o -6 4 3 16.64 9.08 16.72 o -5 4 3 158.62 130.97 25.48 o -4 4 3 18.95 20.19 6.53 o -3 4 3 354.29 342.33 18.70 o -2 4 3 8.99 11.66 2.26 o -1 4 3 2262.81 2304.13 40.11 o 0 4 3 23.77 22.18 1.54 o 1 4 3 1954.61 1929.44 36.92 o 2 4 3 305.38 295.03 7.53 o 3 4 3 1485.12 1531.22 43.99 o 4 4 3 145.28 150.41 8.11 o 5 4 3 902.92 920.94 29.59 o 6 4 3 32.27 39.58 10.68 o 7 4 3 368.14 344.71 24.21 o -6 5 3 214.53 198.17 14.14 o -5 5 3 403.81 436.56 17.84 o -4 5 3 387.36 396.12 16.87 o -3 5 3 333.16 320.29 9.96 o -2 5 3 89.36 85.60 3.08 o -1 5 3 485.80 449.93 9.42 o 0 5 3 376.90 392.33 11.77 o 1 5 3 576.49 553.20 14.42 o 2 5 3 41.22 44.48 13.85 o 3 5 3 66.43 68.05 4.20 o 4 5 3 86.83 73.37 13.33 o 5 5 3 28.13 26.18 7.55 o 6 5 3 90.30 67.83 10.54 o -6 6 3 .78 -1.06 11.48 o -5 6 3 57.05 63.33 11.11 o -4 6 3 15.48 11.13 7.40 o -3 6 3 421.95 437.94 12.34 o -2 6 3 322.73 296.11 10.59 o -1 6 3 335.30 323.70 9.29 o 0 6 3 897.85 945.75 18.38 o 1 6 3 1426.25 1409.50 36.62 o 2 6 3 456.87 459.41 16.05 o 3 6 3 1391.31 1441.88 35.58 o 4 6 3 148.25 148.11 8.19 o 5 6 3 383.19 410.82 18.18 o 6 6 3 232.95 239.51 16.50 o -5 7 3 232.16 242.48 15.97 o -4 7 3 173.76 168.79 19.34 o -3 7 3 464.24 451.68 19.49 o -2 7 3 328.74 338.52 44.59 o -1 7 3 594.74 625.01 24.21 o 0 7 3 8.55 6.50 4.59 o 1 7 3 158.51 150.35 15.68 o 2 7 3 26.45 22.58 8.88 o 3 7 3 39.33 37.27 5.97 o 4 7 3 35.88 8.63 10.97 o 5 7 3 130.49 82.28 23.52 o -5 8 3 19.25 11.56 14.17 o -4 8 3 .68 22.57 11.89 o -3 8 3 127.79 146.74 26.00 o -2 8 3 127.31 120.19 22.22 o -1 8 3 397.46 426.59 36.62 o 0 8 3 204.75 197.20 13.67 o 1 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