#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/32/2223258.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_2223258_Fobs loop_ _publ_author_name 'Zhang, Jian' 'Zhuang, Ling-hua' 'Wang, Guo-wei' _publ_section_title ; 2-Bromo-1-(4-methoxyphenyl)ethanone ; _journal_coeditor_code ZS2006 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2245 _journal_volume 65 _journal_year 2009 _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 111.420 _cell_angle_gamma 90.000 _cell_length_a 7.7360 _cell_length_b 12.4410 _cell_length_c 10.0480 _exptl_crystal_F_000 456.00 _reflns_d_resolution_high 0.8321 _[local]_cod_data_source_file zs2006Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' W in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 210.74 _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 0 386.81 532.99 11.30 o 2 0 0 44409.93 39255.43 474.59 o 3 0 0 3048.88 3327.33 41.67 o 4 0 0 750.81 815.11 27.71 o 5 0 0 2412.89 2604.90 51.35 o 6 0 0 26.42 62.08 26.45 o 7 0 0 323.72 241.20 35.81 o 8 0 0 5.41 17.68 31.47 o 1 1 0 2822.74 2989.92 21.27 o 2 1 0 2537.79 2639.05 26.94 o 3 1 0 1324.19 1415.73 25.65 o 4 1 0 2033.20 2146.85 38.05 o 5 1 0 32.58 38.88 19.88 o 6 1 0 489.48 513.57 33.80 o 7 1 0 77.11 68.93 30.97 o 8 1 0 14.61 60.49 31.04 o 0 2 0 4965.81 4878.59 119.31 o 1 2 0 369.62 372.88 9.93 o 2 2 0 2693.22 2818.80 29.50 o 3 2 0 1394.33 1386.05 26.34 o 4 2 0 396.81 422.86 21.42 o 5 2 0 1001.58 1035.29 34.71 o 6 2 0 0.38 26.68 26.68 o 7 2 0 256.50 281.97 36.26 o 8 2 0 21.20 26.43 32.68 o 1 3 0 0.23 5.50 6.37 o 2 3 0 227.05 212.73 12.58 o 3 3 0 177.35 198.30 14.87 o 4 3 0 11.35 10.92 15.88 o 5 3 0 121.46 138.88 22.94 o 6 3 0 1.26 33.23 25.19 o 7 3 0 13.58 10.77 31.07 o 8 3 0 0.20 18.21 34.07 o 0 4 0 6995.53 6768.51 47.74 o 1 4 0 36.74 33.15 8.88 o 2 4 0 1259.73 1098.62 24.39 o 3 4 0 43.58 44.05 13.52 o 4 4 0 19.34 3.18 17.06 o 5 4 0 251.41 296.93 26.16 o 6 4 0 54.95 93.30 28.16 o 7 4 0 64.82 92.50 32.84 o 8 4 0 17.28 10.35 34.26 o 1 5 0 7390.91 6733.54 53.76 o 2 5 0 457.69 414.02 19.07 o 3 5 0 1262.18 1267.69 32.35 o 4 5 0 1405.74 1487.44 38.87 o 5 5 0 18.54 29.24 24.97 o 6 5 0 493.59 570.62 36.91 o 7 5 0 19.21 21.89 34.52 o 8 5 0 36.35 53.47 34.89 o 0 6 0 8212.23 7961.10 65.35 o 1 6 0 1167.77 1178.27 27.69 o 2 6 0 4357.04 4269.10 51.60 o 3 6 0 2825.70 2760.44 47.32 o 4 6 0 502.88 537.74 30.83 o 5 6 0 1201.99 1286.01 45.27 o 6 6 0 3.23 16.24 31.42 o 7 6 0 163.52 94.29 39.59 o 1 7 0 1399.74 1268.75 33.47 o 2 7 0 1024.75 913.31 30.52 o 3 7 0 503.84 450.25 28.58 o 4 7 0 746.13 711.26 36.36 o 5 7 0 21.86 38.69 28.22 o 6 7 0 196.56 212.49 34.53 o 7 7 0 19.34 73.18 31.94 o 0 8 0 485.93 488.12 27.01 o 1 8 0 57.14 53.99 19.12 o 2 8 0 421.04 487.67 27.74 o 3 8 0 247.39 221.12 27.79 o 4 8 0 98.63 87.09 28.38 o 5 8 0 301.03 277.55 36.92 o 6 8 0 0.56 14.30 34.82 o 7 8 0 143.40 101.30 37.36 o 1 9 0 196.67 132.91 25.60 o 2 9 0 201.14 240.89 26.79 o 3 9 0 16.52 45.16 27.07 o 4 9 0 13.07 54.29 26.71 o 5 9 0 0.46 23.61 32.11 o 6 9 0 26.78 78.82 33.77 o 0 10 0 36.71 58.06 25.42 o 1 10 0 60.68 19.65 28.29 o 2 10 0 21.84 27.18 27.18 o 3 10 0 224.03 208.75 35.12 o 4 10 0 9.69 18.97 29.66 o 5 10 0 106.93 161.95 35.87 o 6 10 0 13.34 24.91 34.64 o 1 11 0 933.95 944.43 47.24 o 2 11 0 398.44 390.00 37.99 o 3 11 0 293.41 302.42 38.13 o 4 11 0 297.37 331.55 40.22 o 5 11 0 4.70 34.70 35.72 o 0 12 0 361.99 408.49 37.30 o 1 12 0 15.98 21.29 33.20 o 2 12 0 249.06 260.32 40.32 o 3 12 0 86.60 170.77 36.36 o 4 12 0 50.73 90.06 35.31 o 5 12 0 86.01 93.89 37.34 o 1 13 0 169.99 230.73 39.82 o 2 13 0 73.26 42.40 37.68 o 3 13 0 123.73 57.43 38.33 o 4 13 0 61.32 1.35 37.54 o 0 14 0 49.63 8.97 36.41 o 1 14 0 0.76 9.86 35.32 o 2 14 0 23.46 13.95 38.50 o 3 14 0 3.40 54.47 35.54 o -8 1 1 55.62 57.44 28.82 o -7 1 1 42.79 31.56 25.69 o -6 1 1 16.26 32.12 25.20 o -5 1 1 412.85 438.73 25.62 o -4 1 1 45.66 64.79 16.48 o -3 1 1 1527.78 1797.19 30.97 o -2 1 1 3041.44 4016.97 37.54 o -1 1 1 473.63 542.85 12.35 o 0 1 1 232.97 278.56 30.65 o 1 1 1 117.57 140.18 9.21 o 2 1 1 5625.50 6630.75 53.33 o 3 1 1 459.34 457.62 20.72 o 4 1 1 1489.12 1611.20 39.16 o 5 1 1 350.94 347.59 30.44 o 6 1 1 6.72 26.86 26.58 o 7 1 1 156.96 180.41 33.99 o 8 1 1 38.50 33.12 33.77 o -8 2 1 51.97 12.61 25.70 o -7 2 1 289.89 271.77 28.43 o -6 2 1 757.69 867.40 37.21 o -5 2 1 744.20 813.30 30.75 o -4 2 1 4141.49 4418.34 51.55 o -3 2 1 28.30 25.38 10.68 o -2 2 1 5270.00 5386.35 41.16 o -1 2 1 2823.29 2812.51 25.39 o 0 2 1 910.44 833.94 65.40 o 1 2 1 4806.75 5241.50 38.19 o 2 2 1 1.91 2.16 9.60 o 3 2 1 1775.29 1816.13 33.39 o 4 2 1 450.65 424.42 25.03 o 5 2 1 199.39 198.92 25.24 o 6 2 1 639.16 738.14 37.60 o 7 2 1 43.60 34.76 31.96 o 8 2 1 168.53 168.12 33.96 o -8 3 1 75.22 78.84 26.37 o -7 3 1 93.11 49.68 27.97 o -6 3 1 55.55 29.14 26.08 o -5 3 1 1717.98 1831.95 42.54 o -4 3 1 82.31 80.43 17.43 o -3 3 1 6417.54 6374.83 57.16 o -2 3 1 1371.97 1416.78 24.68 o -1 3 1 3018.27 2771.97 28.60 o 0 3 1 7733.45 6499.48 148.95 o 1 3 1 89.28 108.98 9.44 o 2 3 1 10957.71 10981.64 67.61 o 3 3 1 922.98 869.36 25.89 o 4 3 1 2621.68 2741.76 49.48 o 5 3 1 510.47 503.32 31.39 o 6 3 1 120.97 136.07 31.51 o 7 3 1 134.38 180.44 33.70 o 8 3 1 2.32 92.65 31.75 o -8 4 1 7.56 10.27 25.53 o -7 4 1 50.92 53.57 26.90 o -6 4 1 154.68 133.98 27.84 o -5 4 1 48.66 59.11 22.02 o -4 4 1 1094.02 1133.04 32.21 o -3 4 1 110.59 84.81 15.26 o -2 4 1 2697.45 2712.52 35.41 o -1 4 1 2329.08 2278.69 29.64 o 0 4 1 2845.77 2594.07 125.24 o 1 4 1 6978.42 6586.11 49.62 o 2 4 1 772.32 841.20 23.08 o 3 4 1 4351.18 4253.78 52.70 o 4 4 1 51.64 61.47 19.31 o 5 4 1 776.61 805.85 37.85 o 6 4 1 219.69 212.98 33.46 o 7 4 1 25.81 18.27 33.62 o 8 4 1 80.82 5.63 35.00 o -8 5 1 8.61 13.73 26.30 o -7 5 1 64.34 25.94 27.72 o -6 5 1 18.91 7.09 25.84 o -5 5 1 233.40 237.93 27.04 o -4 5 1 5.48 10.23 18.47 o -3 5 1 477.49 464.61 22.14 o -2 5 1 368.94 375.31 18.94 o -1 5 1 1247.27 1238.89 26.19 o 0 5 1 49.84 29.03 9.45 o 1 5 1 656.45 630.88 20.20 o 2 5 1 11.29 18.16 13.40 o 3 5 1 37.97 21.63 17.69 o 4 5 1 54.88 67.17 21.41 o 5 5 1 147.51 133.35 29.19 o 6 5 1 28.62 10.82 30.48 o 7 5 1 48.02 1.20 35.19 o -8 6 1 0.32 1.73 24.11 o -7 6 1 11.74 2.85 27.84 o -6 6 1 19.52 16.63 27.01 o -5 6 1 8.75 14.47 22.93 o -4 6 1 348.42 389.73 27.01 o -3 6 1 53.47 24.08 18.74 o -2 6 1 226.42 255.51 19.14 o -1 6 1 153.94 151.89 15.86 o 0 6 1 916.29 1046.33 19.10 o 1 6 1 3.91 23.77 13.13 o 2 6 1 799.42 832.21 27.96 o 3 6 1 1.24 14.67 18.58 o 4 6 1 73.32 92.59 23.67 o 5 6 1 27.69 20.92 28.59 o 6 6 1 10.61 55.44 30.02 o 7 6 1 23.28 70.45 33.27 o -7 7 1 37.73 90.27 27.13 o -6 7 1 109.78 108.74 28.07 o -5 7 1 194.24 196.65 28.84 o -4 7 1 112.16 55.79 25.55 o -3 7 1 502.79 504.71 27.37 o -2 7 1 10.81 21.44 17.35 o -1 7 1 692.75 650.08 27.06 o 0 7 1 959.91 973.70 51.57 o 1 7 1 175.49 192.17 20.03 o 2 7 1 1209.64 1179.67 34.84 o 3 7 1 104.83 77.55 23.30 o 4 7 1 168.43 186.37 29.87 o 5 7 1 350.69 305.30 35.51 o 6 7 1 1.31 22.50 32.90 o 7 7 1 136.35 107.16 37.16 o -7 8 1 91.70 30.63 29.64 o -6 8 1 139.62 142.47 27.91 o -5 8 1 49.21 66.75 27.70 o -4 8 1 1164.80 1095.38 42.65 o -3 8 1 178.94 152.47 25.71 o -2 8 1 1736.24 1688.15 42.94 o -1 8 1 1853.05 1883.08 43.32 o 0 8 1 311.83 320.75 17.00 o 1 8 1 2929.98 2870.93 51.83 o 2 8 1 85.79 74.52 22.33 o 3 8 1 1198.18 1200.29 42.95 o 4 8 1 211.14 172.96 31.61 o 5 8 1 92.39 106.70 32.68 o 6 8 1 52.45 80.56 32.93 o -7 9 1 16.04 10.76 26.75 o -6 9 1 14.68 33.41 27.52 o -5 9 1 408.64 309.80 32.90 o -4 9 1 91.22 48.30 29.25 o -3 9 1 1413.52 1358.21 45.46 o -2 9 1 1449.88 1448.10 43.92 o -1 9 1 1218.85 1238.48 42.26 o 0 9 1 2679.91 2778.23 39.35 o 1 9 1 70.66 106.52 23.34 o 2 9 1 1671.73 1767.35 49.39 o 3 9 1 167.58 192.24 30.49 o 4 9 1 488.43 504.52 39.94 o 5 9 1 151.16 154.25 35.42 o 6 9 1 52.08 17.44 35.26 o -6 10 1 59.67 53.51 27.80 o -5 10 1 45.79 27.64 29.22 o -4 10 1 87.58 88.30 29.31 o -3 10 1 12.92 3.00 26.20 o -2 10 1 381.26 404.72 34.49 o -1 10 1 527.86 546.13 36.70 o 0 10 1 1093.31 1119.55 31.97 o 1 10 1 790.27 804.50 42.43 o 2 10 1 263.51 275.26 32.68 o 3 10 1 406.45 424.37 39.51 o 4 10 1 61.49 79.37 32.26 o 5 10 1 97.25 124.01 38.29 o 6 10 1 110.05 39.59 37.56 o -6 11 1 0.09 17.77 25.17 o -5 11 1 55.81 61.51 29.39 o -4 11 1 10.44 29.95 29.46 o -3 11 1 124.78 129.82 30.64 o -2 11 1 52.23 61.15 29.51 o -1 11 1 31.04 82.27 27.88 o 0 11 1 54.31 39.68 22.46 o 1 11 1 17.07 39.82 29.86 o 2 11 1 59.03 96.70 32.38 o 3 11 1 50.43 10.11 35.18 o 4 11 1 59.45 49.24 36.86 o 5 11 1 12.13 7.76 35.86 o -5 12 1 5.10 11.01 27.34 o -4 12 1 0.19 23.76 29.73 o -3 12 1 10.84 22.59 29.82 o -2 12 1 1.33 9.41 30.30 o -1 12 1 30.26 15.79 30.40 o 0 12 1 1.30 15.07 23.03 o 1 12 1 46.05 90.27 32.48 o 2 12 1 18.78 5.27 35.92 o 3 12 1 29.94 6.69 35.43 o 4 12 1 15.06 36.96 36.96 o -4 13 1 8.12 7.39 27.85 o -3 13 1 140.18 130.99 31.98 o -2 13 1 31.10 13.27 33.41 o -1 13 1 115.35 139.36 34.67 o 0 13 1 111.38 121.85 27.07 o 1 13 1 5.45 38.18 38.18 o 2 13 1 53.43 37.95 40.40 o 3 13 1 13.63 31.84 36.79 o -3 14 1 14.62 36.30 30.18 o -2 14 1 131.49 127.35 34.27 o -1 14 1 167.48 107.46 37.89 o 0 14 1 55.20 61.60 26.95 o 1 14 1 186.74 150.45 43.94 o 2 14 1 10.02 8.53 37.04 o -9 0 2 19.31 11.81 26.49 o -8 0 2 160.14 227.26 30.11 o -7 0 2 8.63 17.61 26.55 o -6 0 2 670.59 608.67 36.10 o -5 0 2 349.67 362.85 25.36 o -4 0 2 286.20 306.03 19.71 o -3 0 2 1777.60 1714.81 30.28 o -2 0 2 17128.70 16165.63 310.39 o -1 0 2 4948.42 5394.25 38.38 o 0 0 2 12961.81 11668.89 164.36 o 1 0 2 1977.87 2111.27 29.01 o 2 0 2 2819.23 2869.42 41.03 o 3 0 2 17.27 18.90 15.65 o 4 0 2 2095.71 2266.99 52.09 o 5 0 2 237.82 163.73 31.35 o 6 0 2 514.10 507.43 43.55 o 7 0 2 89.96 75.16 38.25 o -9 1 2 55.11 53.44 33.63 o -8 1 2 3.66 15.19 34.67 o -7 1 2 290.51 241.66 35.61 o -6 1 2 349.22 421.72 31.45 o -5 1 2 713.20 701.34 33.30 o -4 1 2 7007.93 7740.95 74.24 o -3 1 2 761.06 750.66 24.33 o -2 1 2 33252.67 30250.39 464.13 o -1 1 2 140.91 190.08 10.72 o 0 1 2 17449.05 16587.45 1412.68 o 1 1 2 5811.05 6487.30 51.46 o 2 1 2 830.57 881.80 24.99 o 3 1 2 5689.28 6230.25 67.63 o 4 1 2 9.34 0.77 21.16 o 5 1 2 982.86 1035.32 44.59 o 6 1 2 33.65 5.73 31.78 o 7 1 2 6.94 34.09 34.36 o -9 2 2 0.11 13.77 24.91 o -8 2 2 36.54 43.37 28.65 o -7 2 2 2.95 26.17 26.17 o -6 2 2 196.20 215.10 27.19 o -5 2 2 84.30 47.00 21.19 o -4 2 2 534.62 580.67 24.14 o -3 2 2 486.34 503.21 20.66 o -2 2 2 143.04 132.63 12.44 o -1 2 2 1201.91 1180.58 21.28 o 0 2 2 1047.56 1188.81 63.33 o 1 2 2 119.65 137.82 11.80 o 2 2 2 1123.94 1177.75 27.72 o 3 2 2 236.96 257.44 20.30 o 4 2 2 224.26 204.96 24.41 o 5 2 2 378.58 389.03 33.13 o 6 2 2 2.14 25.15 29.96 o 7 2 2 145.80 101.14 36.79 o -8 3 2 14.54 3.92 29.51 o -7 3 2 92.84 95.58 28.01 o -6 3 2 57.86 44.24 24.51 o -5 3 2 114.93 129.30 20.10 o -4 3 2 12.33 17.31 15.50 o -3 3 2 0.34 10.61 11.82 o -2 3 2 358.89 374.04 15.85 o -1 3 2 276.63 274.38 12.43 o 0 3 2 333.37 341.93 29.00 o 1 3 2 57.06 70.57 11.02 o 2 3 2 38.99 60.47 13.12 o 3 3 2 22.29 44.28 16.61 o 4 3 2 16.21 45.17 19.95 o 5 3 2 5.55 9.38 26.32 o 6 3 2 0.08 4.39 29.24 o 7 3 2 34.13 103.04 33.10 o -8 4 2 67.64 89.74 30.99 o -7 4 2 8.36 25.31 28.39 o -6 4 2 290.61 366.81 29.54 o -5 4 2 102.86 80.03 21.76 o -4 4 2 107.28 125.52 18.15 o -3 4 2 1346.78 1309.47 29.44 o -2 4 2 3.05 10.97 10.97 o -1 4 2 4720.42 4336.06 43.55 o 0 4 2 11.74 15.20 6.52 o 1 4 2 2288.53 2427.58 34.87 o 2 4 2 449.28 428.51 20.68 o 3 4 2 36.37 28.41 17.99 o 4 4 2 664.60 674.08 33.61 o 5 4 2 47.12 3.82 26.58 o 6 4 2 102.58 79.51 30.96 o 7 4 2 33.77 43.56 33.76 o -8 5 2 1.71 30.04 30.04 o -7 5 2 205.92 212.75 30.46 o -6 5 2 68.59 85.28 26.14 o -5 5 2 444.45 438.31 29.76 o -4 5 2 1271.84 1289.10 36.18 o -3 5 2 38.48 3.36 16.01 o -2 5 2 6804.49 6353.41 59.54 o -1 5 2 759.27 699.94 22.50 o 0 5 2 5113.75 4717.08 256.01 o 1 5 2 1969.89 1941.45 34.16 o 2 5 2 107.76 109.44 15.61 o 3 5 2 2132.74 2021.00 44.93 o 4 5 2 123.33 163.86 23.70 o 5 5 2 643.61 689.68 40.08 o 6 5 2 104.10 69.53 32.29 o 7 5 2 41.04 47.74 33.29 o -8 6 2 60.14 30.96 29.82 o -7 6 2 16.34 5.14 29.73 o -6 6 2 260.45 260.06 31.46 o -5 6 2 673.19 655.27 37.19 o -4 6 2 235.22 209.37 25.03 o -3 6 2 2814.88 2829.63 48.29 o -2 6 2 62.63 62.88 16.17 o -1 6 2 2771.21 2622.84 41.41 o 0 6 2 1942.90 1874.89 87.89 o 1 6 2 955.11 873.55 28.68 o 2 6 2 2622.53 2667.72 46.17 o 3 6 2 55.51 41.04 20.32 o 4 6 2 1030.54 962.85 40.97 o 5 6 2 55.87 2.18 31.81 o 6 6 2 156.17 135.61 38.46 o 7 6 2 61.32 80.40 33.82 o -8 7 2 0.14 29.00 29.00 o -7 7 2 214.62 196.37 33.51 o -6 7 2 115.55 108.01 31.09 o -5 7 2 532.86 515.39 34.81 o -4 7 2 1043.90 1033.39 38.80 o -3 7 2 362.91 328.93 25.28 o -2 7 2 2048.08 2128.76 43.01 o -1 7 2 262.22 254.79 21.66 o 0 7 2 1594.25 1657.65 155.66 o 1 7 2 2183.21 2222.20 42.66 o 2 7 2 470.03 442.94 28.89 o 3 7 2 1877.95 1882.31 47.23 o 4 7 2 6.86 17.07 27.57 o 5 7 2 517.50 502.88 41.12 o 6 7 2 86.71 63.17 36.12 o -7 8 2 7.27 24.53 30.04 o -6 8 2 119.28 143.61 30.82 o -5 8 2 10.70 23.87 27.14 o -4 8 2 243.53 220.51 30.65 o -3 8 2 42.23 67.80 22.99 o -2 8 2 5.01 7.21 20.44 o -1 8 2 171.26 211.49 22.98 o 0 8 2 394.33 382.41 19.07 o 1 8 2 116.17 122.17 21.20 o 2 8 2 196.38 196.68 26.33 o 3 8 2 11.60 1.00 25.88 o 4 8 2 4.17 4.37 28.32 o 5 8 2 160.88 94.14 36.98 o 6 8 2 0.79 30.92 36.37 o -7 9 2 0.07 40.76 27.77 o -6 9 2 74.65 4.19 30.18 o -5 9 2 6.09 3.18 27.78 o -4 9 2 234.37 192.95 32.05 o -3 9 2 0.28 25.46 25.46 o -2 9 2 16.43 25.04 23.24 o -1 9 2 6.24 19.21 22.90 o 0 9 2 41.82 50.32 20.85 o 1 9 2 1.02 53.80 22.74 o 2 9 2 12.67 0.00 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