#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2207087.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_2207087_Fobs loop_ _publ_author_name 'Qin, Shuqi' 'Yin, Guodong' 'Zhou, Baohan' _publ_section_title ; 2,3-Bis(bromomethyl)-1-methoxy-4-nitrobenzene ; _journal_coeditor_code WN6374 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3257 _journal_page_last o3258 _journal_volume 61 _journal_year 2005 _space_group_IT_number 19 _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 4.7900 _cell_length_b 13.7724 _cell_length_c 17.1579 _exptl_crystal_F_000 656.00 _reflns_d_resolution_high 0.7832 _[local]_cod_data_source_file wn6374Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 050829dm in P2(1)2(1)2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 208.85 _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, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' 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 10372.90 -1.05 1.62 o 4 0 0 38.57 55.92 19.34 o 1 1 0 16079.25 17955.95 574.68 o 2 1 0 9727.29 9344.52 361.84 o 3 1 0 2098.65 1794.14 91.07 o 4 1 0 562.56 565.29 28.61 o 5 1 0 408.74 453.27 54.25 o 0 2 0 5956.69 6152.14 247.31 o 1 2 0 6213.66 6398.65 207.10 o 2 2 0 1841.08 1703.55 57.10 o 3 2 0 469.31 488.26 21.42 o 4 2 0 2466.25 2126.10 75.43 o 5 2 0 29.20 50.16 26.82 o 6 2 0 112.21 45.68 56.40 o 1 3 0 17365.34 19317.76 765.71 o 2 3 0 6701.34 7057.87 228.95 o 3 3 0 767.56 727.50 24.77 o 4 3 0 972.46 953.29 39.01 o 5 3 0 119.68 110.56 31.58 o 6 3 0 2.99 -26.01 53.73 o 0 4 0 43617.91 46377.69 1837.60 o 1 4 0 2085.64 2239.14 76.07 o 2 4 0 13061.41 12927.28 417.11 o 3 4 0 20.87 4.62 8.51 o 4 4 0 209.34 170.76 21.74 o 5 4 0 0.82 2.34 17.66 o 1 5 0 2990.93 2844.34 96.39 o 2 5 0 2558.90 2491.99 103.56 o 3 5 0 1768.57 1782.09 77.47 o 4 5 0 402.41 365.45 29.51 o 5 5 0 253.47 265.69 27.23 o 0 6 0 307.65 271.32 16.63 o 1 6 0 17.01 23.47 6.99 o 2 6 0 401.18 329.43 19.83 o 3 6 0 490.87 400.49 46.97 o 4 6 0 1854.11 1765.80 80.06 o 5 6 0 17.72 -14.37 19.24 o 1 7 0 10098.42 10138.28 286.51 o 2 7 0 3541.81 3490.50 119.23 o 3 7 0 1570.11 1390.71 63.78 o 4 7 0 683.61 735.03 42.49 o 5 7 0 26.01 27.39 21.48 o 0 8 0 19959.03 21415.84 851.13 o 1 8 0 10.88 5.65 4.81 o 2 8 0 5400.41 5227.01 176.98 o 3 8 0 374.63 379.80 27.09 o 4 8 0 66.32 48.52 17.96 o 5 8 0 37.73 18.37 22.48 o 1 9 0 874.09 842.99 42.24 o 2 9 0 1236.00 1181.47 50.43 o 3 9 0 662.79 665.86 40.49 o 4 9 0 184.18 124.34 21.67 o 5 9 0 266.49 210.33 29.49 o 0 10 0 406.87 490.91 28.62 o 1 10 0 173.45 159.24 14.90 o 2 10 0 444.48 446.13 25.90 o 3 10 0 460.93 503.81 29.64 o 4 10 0 594.03 578.19 39.82 o 5 10 0 7.26 40.16 25.61 o 1 11 0 4824.67 4530.00 217.00 o 2 11 0 1518.08 1443.48 63.62 o 3 11 0 146.81 177.82 21.43 o 4 11 0 63.97 83.01 24.16 o 0 12 0 6154.63 6271.67 378.68 o 1 12 0 493.16 464.53 54.13 o 2 12 0 1033.88 1061.25 47.75 o 3 12 0 504.78 480.78 46.49 o 4 12 0 26.10 42.73 24.15 o 1 13 0 0.63 1.11 13.31 o 2 13 0 269.77 281.71 35.45 o 3 13 0 182.72 137.43 23.32 o 4 13 0 159.58 148.86 40.75 o 0 14 0 41.26 39.25 36.11 o 1 14 0 515.23 484.41 41.25 o 2 14 0 151.58 151.90 22.15 o 3 14 0 190.04 174.07 41.35 o 1 15 0 1804.85 1675.23 131.82 o 2 15 0 145.76 142.99 23.57 o 3 15 0 110.47 130.21 27.33 o 0 16 0 651.37 663.76 73.88 o 1 16 0 72.95 86.08 32.57 o 2 16 0 576.13 586.11 123.08 o 1 17 0 7.82 -4.89 36.46 o 1 0 1 12.46 -0.24 0.56 o 2 0 1 821.92 3.16 1.57 o 4 0 1 526.71 385.34 21.88 o 5 0 1 127.96 85.27 28.27 o -6 1 1 58.18 52.63 54.87 o -5 1 1 142.51 135.71 41.54 o -4 1 1 128.94 147.91 21.38 o -3 1 1 109.99 81.22 9.97 o -2 1 1 626.81 584.31 23.09 o -1 1 1 2267.59 2358.03 107.89 o 0 1 1 4074.01 4495.30 178.30 o 1 1 1 2809.51 2872.26 74.63 o 2 1 1 705.50 689.79 28.49 o 3 1 1 121.42 104.22 11.83 o 4 1 1 149.33 173.21 14.19 o 5 1 1 133.98 145.32 19.44 o -6 2 1 3.30 -23.58 54.40 o -5 2 1 11.68 -16.10 23.08 o -4 2 1 583.17 610.33 34.08 o -3 2 1 1084.60 1005.68 47.00 o -2 2 1 1850.33 1582.61 63.13 o -1 2 1 3208.04 3354.76 106.97 o 0 2 1 75.12 84.27 8.07 o 1 2 1 3027.45 3169.29 74.16 o 2 2 1 1717.44 1469.01 39.26 o 3 2 1 1246.20 1055.86 33.30 o 4 2 1 525.11 568.39 28.26 o 5 2 1 10.02 -5.43 28.39 o 6 2 1 2.84 17.34 56.35 o -6 3 1 10.08 -48.06 50.40 o -5 3 1 142.22 146.04 32.96 o -4 3 1 308.29 376.64 26.49 o -3 3 1 81.57 79.74 11.83 o -2 3 1 704.02 638.45 26.44 o -1 3 1 11877.90 13523.36 441.90 o 0 3 1 3724.73 3978.87 112.67 o 1 3 1 11789.53 13475.35 337.14 o 2 3 1 554.62 497.78 15.84 o 3 3 1 67.51 67.71 7.02 o 4 3 1 307.22 408.15 26.24 o 5 3 1 148.32 156.53 23.63 o -5 4 1 46.31 41.82 26.63 o -4 4 1 163.71 148.59 18.25 o -3 4 1 2255.86 2210.56 77.28 o -2 4 1 3664.07 3766.40 106.54 o -1 4 1 2907.87 2968.28 114.94 o 0 4 1 765.57 734.25 22.83 o 1 4 1 2799.06 2762.91 81.05 o 2 4 1 3333.88 3672.10 94.64 o 3 4 1 2402.56 2322.84 77.86 o 4 4 1 174.70 150.02 18.68 o 5 4 1 36.19 -18.38 17.90 o -5 5 1 111.43 124.32 31.87 o -4 5 1 39.81 36.96 15.15 o -3 5 1 113.81 97.51 13.79 o -2 5 1 726.24 801.41 31.89 o -1 5 1 2604.74 2735.26 170.71 o 0 5 1 8446.32 9115.32 256.89 o 1 5 1 2584.20 2820.36 80.09 o 2 5 1 802.21 824.29 26.53 o 3 5 1 142.42 143.66 15.42 o 4 5 1 41.71 35.77 15.29 o 5 5 1 93.79 68.06 21.05 o -5 6 1 25.60 35.87 28.53 o -4 6 1 53.99 90.13 17.98 o -3 6 1 449.43 433.59 25.69 o -2 6 1 1858.62 1846.20 80.34 o -1 6 1 1163.56 1189.68 51.06 o 0 6 1 132.49 186.78 8.86 o 1 6 1 1072.11 1087.59 34.68 o 2 6 1 1987.51 1935.16 76.54 o 3 6 1 343.42 325.56 23.69 o 4 6 1 76.46 87.26 18.25 o 5 6 1 23.83 2.98 19.80 o -5 7 1 82.31 53.59 30.96 o -4 7 1 344.79 418.52 29.87 o -3 7 1 376.86 356.99 20.72 o -2 7 1 726.53 677.67 34.37 o -1 7 1 2861.20 2997.81 98.62 o 0 7 1 180.21 180.14 9.28 o 1 7 1 2685.80 2773.22 83.42 o 2 7 1 683.42 659.48 29.52 o 3 7 1 387.85 384.60 25.98 o 4 7 1 301.92 392.93 29.52 o 5 7 1 86.11 87.18 23.07 o -5 8 1 4.57 19.67 21.63 o -4 8 1 268.65 254.22 25.72 o -3 8 1 1453.44 1419.37 53.27 o -2 8 1 778.57 826.76 36.90 o -1 8 1 3503.55 3498.11 119.37 o 0 8 1 2413.21 2460.95 72.70 o 1 8 1 3392.89 3481.35 101.33 o 2 8 1 862.94 961.17 37.86 o 3 8 1 1284.38 1321.68 53.47 o 4 8 1 253.33 300.10 29.48 o 5 8 1 10.06 5.77 33.01 o -5 9 1 39.60 31.73 28.87 o -4 9 1 22.74 8.93 18.32 o -3 9 1 432.16 420.89 27.92 o -2 9 1 203.77 232.96 35.10 o -1 9 1 985.60 1166.13 75.55 o 0 9 1 2217.68 2232.18 66.94 o 1 9 1 1117.63 1174.12 45.33 o 2 9 1 224.48 213.70 17.66 o 3 9 1 297.71 307.31 24.05 o 4 9 1 11.59 14.13 18.38 o 5 9 1 44.05 80.91 25.56 o -5 10 1 50.73 57.42 26.61 o -4 10 1 190.14 170.74 26.06 o -3 10 1 243.16 227.93 24.21 o -2 10 1 457.10 425.30 24.00 o -1 10 1 273.73 276.75 18.75 o 0 10 1 1286.49 1212.33 39.62 o 1 10 1 301.30 246.19 17.94 o 2 10 1 275.50 290.77 23.81 o 3 10 1 258.28 257.40 30.12 o 4 10 1 201.37 214.81 27.14 o 5 10 1 51.41 76.31 26.66 o -4 11 1 148.03 170.82 27.44 o -3 11 1 263.03 237.62 29.68 o -2 11 1 787.54 675.09 34.70 o -1 11 1 985.09 939.05 40.51 o 0 11 1 275.47 302.38 19.40 o 1 11 1 996.53 933.98 93.31 o 2 11 1 758.15 679.73 34.59 o 3 11 1 288.67 283.38 24.02 o 4 11 1 156.96 194.81 27.48 o -4 12 1 84.08 71.03 25.41 o -3 12 1 179.77 188.35 23.12 o -2 12 1 218.69 188.57 21.26 o -1 12 1 394.45 398.57 25.04 o 0 12 1 409.47 388.80 37.13 o 1 12 1 407.45 402.75 24.75 o 2 12 1 233.06 245.11 21.83 o 3 12 1 220.98 187.69 23.02 o 4 12 1 65.58 64.46 35.92 o -4 13 1 10.06 -10.74 23.57 o -3 13 1 69.81 95.34 23.50 o -2 13 1 296.28 268.54 24.65 o -1 13 1 295.29 303.58 42.76 o 0 13 1 587.93 621.22 43.79 o 1 13 1 289.25 293.52 22.79 o 2 13 1 308.62 297.08 25.97 o 3 13 1 76.51 80.50 21.49 o 4 13 1 4.88 -3.60 23.72 o -3 14 1 87.27 79.15 53.47 o -2 14 1 247.67 261.84 26.02 o -1 14 1 216.88 212.13 31.49 o 0 14 1 348.07 375.66 37.45 o 1 14 1 198.97 167.61 45.97 o 2 14 1 247.87 259.49 25.53 o 3 14 1 89.65 57.69 22.47 o -3 15 1 173.23 173.93 41.01 o -2 15 1 125.34 134.97 40.26 o -1 15 1 202.25 196.39 33.91 o 0 15 1 57.41 90.33 29.45 o 1 15 1 226.12 288.99 36.64 o 2 15 1 122.69 136.18 23.34 o 3 15 1 172.91 163.17 48.18 o -2 16 1 32.21 63.81 35.50 o -1 16 1 289.95 291.35 38.74 o 0 16 1 134.59 145.38 33.20 o 1 16 1 288.09 270.12 38.87 o 2 16 1 36.38 20.36 53.13 o -1 17 1 121.34 96.80 36.02 o 0 17 1 48.42 24.60 47.97 o 1 17 1 108.45 97.30 35.87 o 0 0 2 729.90 792.68 32.89 o 1 0 2 2506.61 3078.06 100.70 o 2 0 2 1087.13 853.28 38.08 o 3 0 2 2923.62 2051.69 118.84 o 4 0 2 433.98 473.42 30.42 o 5 0 2 803.69 1108.51 60.03 o -6 1 2 28.91 -11.62 52.35 o -5 1 2 88.15 71.89 31.38 o -4 1 2 997.69 1011.89 40.72 o -3 1 2 3089.27 2963.29 119.51 o -2 1 2 6827.70 6549.73 258.13 o -1 1 2 8311.13 8997.70 265.47 o 0 1 2 115.50 94.85 17.65 o 1 1 2 6798.27 7652.88 225.16 o 2 1 2 6545.63 6409.02 178.30 o 3 1 2 2955.72 2870.81 83.44 o 4 1 2 1042.10 1012.02 35.81 o 5 1 2 125.03 113.25 29.41 o -6 2 2 4.80 31.63 55.40 o -5 2 2 10.99 -1.66 19.30 o -4 2 2 549.90 490.64 25.38 o -3 2 2 2225.90 1990.06 86.00 o -2 2 2 1645.50 1580.81 61.53 o -1 2 2 17879.91 19068.29 623.70 o 0 2 2 748.58 858.24 29.92 o 1 2 2 18184.87 19080.17 432.85 o 2 2 2 1461.41 1410.30 38.52 o 3 2 2 2216.54 2070.43 54.28 o 4 2 2 563.96 495.44 26.94 o 5 2 2 5.20 7.56 18.12 o -6 3 2 134.62 127.32 56.73 o -5 3 2 54.50 31.82 35.80 o -4 3 2 694.39 722.23 38.80 o -3 3 2 4380.28 4544.49 186.00 o -2 3 2 3740.46 3450.96 138.23 o -1 3 2 10919.93 11954.05 390.52 o 0 3 2 9483.16 9883.38 246.32 o 1 3 2 10861.07 11925.47 297.99 o 2 3 2 3440.33 3391.36 85.95 o 3 3 2 4570.32 4583.77 115.89 o 4 3 2 721.01 751.46 33.41 o 5 3 2 40.10 59.53 20.02 o -5 4 2 763.75 823.06 50.94 o -4 4 2 214.65 228.61 20.64 o -3 4 2 1953.47 1880.54 80.30 o -2 4 2 2280.13 2338.41 76.45 o -1 4 2 31.34 36.19 5.84 o 0 4 2 6735.81 7445.80 187.13 o 1 4 2 28.10 36.67 6.63 o 2 4 2 2085.48 2185.78 58.30 o 3 4 2 1856.78 1864.71 90.99 o 4 4 2 205.56 214.39 43.94 o 5 4 2 783.10 848.44 48.51 o -5 5 2 57.68 42.92 26.86 o -4 5 2 209.17 217.96 20.64 o -3 5 2 2214.12 2132.62 90.20 o -2 5 2 4327.63 4411.56 151.36 o -1 5 2 5948.15 6347.78 248.61 o 0 5 2 14254.63 14528.05 408.28 o 1 5 2 5908.41 6138.05 175.66 o 2 5 2 4389.22 4598.20 115.27 o 3 5 2 2109.86 2096.07 73.00 o 4 5 2 204.82 183.53 21.55 o 5 5 2 40.77 37.83 20.52 o -5 6 2 8.69 -4.17 21.43 o -4 6 2 140.98 115.54 18.23 o -3 6 2 1009.74 905.61 42.94 o -2 6 2 1522.37 1389.34 50.10 o -1 6 2 14510.92 15148.11 617.28 o 0 6 2 3003.00 3243.09 93.51 o 1 6 2 15298.59 15717.17 436.57 o 2 6 2 1480.47 1371.39 42.52 o 3 6 2 874.13 813.71 42.79 o 4 6 2 114.55 109.96 19.34 o 5 6 2 8.13 -7.42 19.55 o -5 7 2 45.69 30.20 29.63 o -4 7 2 629.89 597.81 37.22 o -3 7 2 1594.76 1551.80 57.56 o -2 7 2 1310.14 1313.49 49.19 o -1 7 2 2561.84 2609.51 89.17 o 0 7 2 23.00 26.54 5.78 o 1 7 2 2484.00 2554.33 75.53 o 2 7 2 1341.09 1309.67 49.35 o 3 7 2 1590.60 1575.56 58.63 o 4 7 2 632.33 599.62 38.01 o 5 7 2 43.30 61.31 22.47 o -5 8 2 210.11 221.44 41.82 o -4 8 2 87.28 57.78 25.72 o -3 8 2 730.68 807.10 58.19 o -2 8 2 1330.74 1181.47 48.85 o -1 8 2 82.53 81.99 10.70 o 0 8 2 3681.82 3860.39 111.61 o 1 8 2 76.71 79.30 7.56 o 2 8 2 1375.51 1333.32 49.08 o 3 8 2 620.18 680.33 34.31 o 4 8 2 125.89 143.08 21.61 o 5 8 2 242.35 250.44 30.76 o -5 9 2 50.55 42.58 33.53 o -4 9 2 24.73 18.98 23.15 o -3 9 2 1067.43 1083.47 56.66 o -2 9 2 1822.75 1717.08 82.10 o -1 9 2 674.32 660.09 29.25 o 0 9 2 7082.67 7005.41 199.87 o 1 9 2 629.05 578.03 28.14 o 2 9 2 2158.36 2003.89 70.19 o 3 9 2 1027.29 1089.86 88.84 o 4 9 2 19.10 33.74 19.52 o 5 9 2 56.68 34.66 27.48 o -5 10 2 3.15 12.58 24.94 o -4 10 2 86.88 85.68 23.42 o -3 10 2 670.97 649.39 33.22 o -2 10 2 935.73 845.75 63.88 o -1 10 2 4511.71 4583.50 158.00 o 0 10 2 463.82 451.78 19.36 o 1 10 2 4645.24 4681.02 158.03 o 2 10 2 1018.02 987.23 44.64 o 3 10 2 608.61 580.13 33.02 o 4 10 2 98.36 92.87 24.41 o 5 10 2 1.56 -10.99 24.22 o -4 11 2 411.98 378.36 34.73 o -3 11 2 303.54 416.37 52.87 o -2 11 2 251.92 281.46 25.79 o -1 11 2 881.84 915.65 40.29 o 0 11 2 1.57 -0.97 9.82 o 1 11 2 993.71 919.13 39.94 o 2 11 2 302.70 301.06 22.88 o 3 11 2 323.58 357.38 27.29 o 4 11 2 384.65 399.29 35.22 o -4 12 2 211.82 224.25 37.39 o -3 12 2 419.18 433.47 32.58 o -2 12 2 955.48 860.70 40.69 o -1 12 2 94.68 98.01 16.43 o 0 12 2 311.11 333.59 31.47 o 1 12 2 92.55 121.48 15.95 o 2 12 2 869.25 779.26 39.88 o 3 12 2 381.07 328.97 28.10 o 4 12 2 222.69 211.64 30.58 o -4 13 2 24.11 20.20 24.76 o -3 13 2 413.21 420.07 35.00 o -2 13 2 774.86 728.77 58.85 o -1 13 2 289.79 285.45 22.43 o 0 13 2 1826.51 1851.12 91.68 o 1 13 2 257.95 239.96 21.55 o 2 13 2 753.95 729.46 46.73 o 3 13 2 421.76 374.76 46.60 o 4 13 2 24.96 6.73 24.25 o -3 14 2 106.86 97.44 25.92 o -2 14 2 467.95 429.34 31.21 o -1 14 2 809.51 905.91 110.94 o 0 14 2 93.88 68.67 25.86 o 1 14 2 840.54 816.35 55.09 o 2 14 2 481.17 447.58 30.91 o 3 14 2 95.62 79.64 23.11 o -3 15 2 56.10 53.36 33.41 o -2 15 2 12.21 5.07 19.66 o -1 15 2 189.50 166.69 34.17 o 0 15 2 182.50 176.26 31.86 o 1 15 2 158.70 176.00 32.89 o 2 15 2 7.98 -4.11 20.10 o 3 15 2 73.79 103.42 32.00 o -2 16 2 369.81 371.50 54.85 o -1 16 2 2.75 -5.95 29.88 o 0 16 2 19.46 16.14 28.94 o 1 16 2 3.05 0.58 29.20 o 2 16 2 348.59 292.45 41.98 o -1 17 2 49.09 71.09 34.64 o 0 17 2 797.99 712.94 56.46 o 1 17 2 50.57 38.88 33.93 o 1 0 3 17180.17 17252.74 544.12 o 2 0 3 2157.49 2431.16 81.45 o 3 0 3 2328.86 2337.61 80.55 o 4 0 3 498.02 525.55 34.97 o 5 0 3 1.63 1.43 36.30 o -6 1 3 43.97 124.27 59.68 o -5 1 3 200.91 342.74 48.54 o -4 1 3 235.66 221.79 19.95 o -3 1 3 645.53 495.72 22.89 o -2 1 3 339.45 351.58 15.72 o -1 1 3 18131.61 20061.52 561.00 o 0 1 3 3249.70 3647.86 117.98 o 1 1 3 19117.96 20530.02 638.46 o 2 1 3 309.51 371.50 16.73 o 3 1 3 667.48 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