#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/01/2210128.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_2210128_Fobs loop_ _publ_author_name 'Hua, Chang-Hua' 'Wei, Yu-Ping' 'Nan, Ye-Fei' 'Li, Xiao-Xiao' 'Sun, Liang-Dong' _publ_section_title ; 1-(2,2-Dibromovinyl)-3,5-dimethoxybenzene ; _journal_coeditor_code BV2023 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3742 _journal_page_last o3743 _journal_volume 62 _journal_year 2006 _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 92.274 _cell_angle_gamma 90.000 _cell_length_a 4.1289 _cell_length_b 11.1918 _cell_length_c 25.7318 _exptl_crystal_F_000 624.00 _reflns_d_resolution_high 0.8405 _[local]_cod_data_source_file bv2023Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 60520B in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 190.54 _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 0 272.47 246.72 23.61 o 4 0 0 520.73 630.07 145.73 o 1 1 0 8698.20 7280.47 123.83 o 2 1 0 11461.47 10507.82 198.33 o 3 1 0 3056.49 2645.64 59.16 o 4 1 0 433.92 654.84 102.52 o 0 2 0 318.94 281.86 23.72 o 1 2 0 32588.01 35314.40 844.22 o 2 2 0 185.66 219.23 30.44 o 3 2 0 507.63 482.50 44.18 o 4 2 0 7.24 -88.69 123.09 o 1 3 0 2719.35 2206.08 51.82 o 2 3 0 5727.42 5364.83 109.76 o 3 3 0 2822.23 2618.41 71.35 o 4 3 0 262.93 352.85 74.54 o 0 4 0 6736.54 7102.08 204.89 o 1 4 0 18.64 -2.77 11.83 o 2 4 0 2400.06 2318.63 66.62 o 3 4 0 51.52 152.26 48.61 o 4 4 0 520.39 542.80 83.85 o 1 5 0 650.24 592.07 36.57 o 2 5 0 2128.94 3126.71 103.67 o 3 5 0 909.01 1098.44 68.38 o 4 5 0 38.03 13.46 73.04 o 0 6 0 1539.12 1561.47 98.11 o 1 6 0 56.78 51.86 29.85 o 2 6 0 97.10 78.42 41.14 o 3 6 0 0.09 -34.01 48.17 o 4 6 0 5.14 32.10 96.98 o 1 7 0 43.25 -25.34 27.12 o 2 7 0 1.76 415.93 69.27 o 3 7 0 71.77 181.04 63.26 o 4 7 0 5.97 18.79 76.62 o 0 8 0 1353.87 1477.70 106.42 o 1 8 0 282.02 247.54 37.59 o 2 8 0 169.89 283.34 69.56 o 3 8 0 2.51 -83.59 72.00 o 1 9 0 123.53 131.46 40.39 o 2 9 0 924.75 1256.98 134.09 o 3 9 0 409.34 380.96 101.77 o 0 10 0 528.51 650.38 78.49 o 1 10 0 1082.88 1239.36 79.73 o 2 10 0 27.08 31.39 75.62 o 3 10 0 102.21 -61.44 86.31 o 1 11 0 989.22 1119.31 83.97 o 2 11 0 385.21 373.18 93.25 o 0 12 0 2372.88 2113.13 114.41 o 1 12 0 343.60 239.77 170.89 o 2 12 0 154.42 121.16 97.51 o 1 13 0 163.12 83.05 93.91 o -3 0 1 34.15 57.84 47.95 o -1 0 1 6815.06 6500.22 339.43 o 1 0 1 6300.51 5668.12 119.64 o 3 0 1 218.74 243.65 52.40 o -4 1 1 78.47 146.28 90.57 o -3 1 1 194.09 412.22 40.33 o -2 1 1 1204.61 2021.03 111.75 o -1 1 1 9886.60 9366.00 316.27 o 0 1 1 1683.83 1721.51 37.48 o 1 1 1 2811.04 2527.78 44.75 o 2 1 1 600.01 936.44 39.77 o 3 1 1 292.25 607.13 44.43 o 4 1 1 181.29 220.50 92.82 o -4 2 1 146.49 87.43 90.99 o -3 2 1 2.30 -17.23 28.00 o -2 2 1 164.03 140.24 21.64 o -1 2 1 166.10 112.99 18.55 o 0 2 1 0.57 8.97 8.66 o 1 2 1 11626.15 11010.55 184.93 o 2 2 1 788.57 711.90 27.13 o 3 2 1 185.20 162.17 37.95 o 4 2 1 29.43 109.22 94.32 o -4 3 1 409.55 496.76 79.28 o -3 3 1 1522.70 1968.21 107.86 o -2 3 1 2163.48 2405.68 65.02 o -1 3 1 5948.67 5334.74 98.85 o 0 3 1 1751.97 1887.75 36.37 o 1 3 1 1311.44 1142.72 29.79 o 2 3 1 3024.99 3009.90 74.05 o 3 3 1 2564.83 2606.54 71.60 o 4 3 1 81.46 141.21 93.74 o -4 4 1 662.50 781.26 128.74 o -3 4 1 784.78 986.14 66.17 o -2 4 1 797.25 890.60 46.62 o -1 4 1 731.24 651.34 31.48 o 0 4 1 20487.59 24595.78 339.05 o 1 4 1 1302.43 1223.82 28.06 o 2 4 1 3210.09 2926.46 76.06 o 3 4 1 85.01 172.82 44.38 o 4 4 1 856.66 869.03 89.41 o -4 5 1 210.13 378.90 83.16 o -3 5 1 2010.91 1857.02 77.16 o -2 5 1 8866.88 8622.95 165.67 o -1 5 1 530.51 625.26 62.19 o 0 5 1 0.10 -3.44 17.55 o 1 5 1 7063.23 6614.63 94.87 o 2 5 1 5771.38 5161.14 113.36 o 3 5 1 853.77 928.56 62.53 o 4 5 1 339.68 303.93 112.63 o -4 6 1 11.02 71.45 100.33 o -3 6 1 119.98 133.24 55.35 o -2 6 1 267.30 283.91 44.65 o -1 6 1 14451.54 14480.08 234.75 o 0 6 1 2510.27 2695.66 60.26 o 1 6 1 11150.53 10661.94 163.54 o 2 6 1 251.75 542.36 50.70 o 3 6 1 429.28 373.75 70.80 o 4 6 1 19.55 -50.34 96.09 o -4 7 1 94.77 33.03 76.73 o -3 7 1 2385.69 2144.20 114.95 o -2 7 1 3140.73 2802.17 111.81 o -1 7 1 2371.20 2171.02 76.36 o 0 7 1 4.05 12.57 27.91 o 1 7 1 4246.87 3915.10 81.20 o 2 7 1 1440.11 1297.60 85.94 o 3 7 1 1824.55 1800.08 88.34 o 4 7 1 111.18 60.06 98.93 o -3 8 1 31.93 49.61 77.65 o -2 8 1 621.23 677.43 80.30 o -1 8 1 56.99 64.45 33.20 o 0 8 1 16441.57 17523.17 321.57 o 1 8 1 1168.34 1039.60 50.95 o 2 8 1 328.97 278.94 67.82 o 3 8 1 160.89 133.52 77.00 o -3 9 1 329.99 313.52 89.00 o -2 9 1 2225.43 2012.16 109.06 o -1 9 1 688.38 656.19 51.14 o 0 9 1 349.49 443.62 46.61 o 1 9 1 3.39 -12.41 37.95 o 2 9 1 3077.11 2941.02 192.46 o 3 9 1 280.77 212.91 86.38 o -3 10 1 37.79 -46.69 82.81 o -2 10 1 92.08 24.95 77.59 o -1 10 1 2803.58 2667.50 96.05 o 0 10 1 604.27 696.42 56.27 o 1 10 1 1086.39 1344.16 80.69 o 2 10 1 9.05 -29.69 74.14 o 3 10 1 1.34 -61.66 86.04 o -2 11 1 9.88 61.71 96.34 o -1 11 1 219.98 180.74 63.58 o 0 11 1 271.42 277.11 53.85 o 1 11 1 426.63 409.74 86.75 o 2 11 1 94.41 -27.13 110.08 o -2 12 1 6.45 -136.04 90.69 o -1 12 1 312.10 400.65 94.65 o 0 12 1 120.15 25.01 55.90 o 1 12 1 0.27 -123.15 82.10 o 2 12 1 138.37 130.78 106.94 o -1 13 1 34.72 -42.64 99.19 o 0 13 1 1.07 -107.85 71.90 o 1 13 1 139.09 -31.30 90.13 o -4 0 2 1366.73 1239.31 138.87 o -2 0 2 4334.21 3685.62 89.49 o 2 0 2 388.84 372.16 27.89 o 4 0 2 1531.68 1369.62 142.10 o -4 1 2 960.47 970.65 111.61 o -3 1 2 2930.16 2729.37 81.14 o -2 1 2 5506.93 5142.40 210.61 o -1 1 2 10404.71 10071.08 201.09 o 0 1 2 146.88 152.92 12.52 o 1 1 2 6367.10 5777.86 89.01 o 2 1 2 10206.07 9468.98 116.88 o 3 1 2 1622.81 1601.56 55.36 o 4 1 2 120.40 73.99 90.54 o -4 2 2 7.19 93.04 67.56 o -3 2 2 73.88 51.05 31.29 o -2 2 2 553.62 631.74 33.59 o -1 2 2 22878.61 23602.50 554.88 o 0 2 2 4315.45 4409.50 76.30 o 1 2 2 11797.29 11005.65 141.61 o 2 2 2 277.92 894.12 79.13 o 3 2 2 411.05 417.24 43.29 o 4 2 2 122.55 101.89 93.12 o -4 3 2 49.48 74.24 72.84 o -3 3 2 2658.81 2732.13 68.03 o -2 3 2 3184.14 2947.47 73.11 o -1 3 2 39.41 -10.75 30.41 o 0 3 2 5445.44 5615.74 85.45 o 1 3 2 13451.43 12946.81 166.83 o 2 3 2 2388.67 2117.03 43.88 o 3 3 2 1729.63 1602.04 63.84 o 4 3 2 370.83 295.16 114.51 o -4 4 2 153.07 176.86 77.19 o -3 4 2 1368.82 1349.16 118.42 o -2 4 2 21.25 470.22 92.83 o -1 4 2 518.70 424.80 21.71 o 0 4 2 7829.93 8169.50 122.79 o 1 4 2 559.85 474.87 26.16 o 2 4 2 2084.32 2260.23 57.32 o 3 4 2 928.50 1016.78 60.56 o 4 4 2 609.46 641.00 109.69 o -4 5 2 127.29 78.59 77.66 o -3 5 2 10.70 121.64 52.11 o -2 5 2 393.76 992.17 136.73 o -1 5 2 2689.86 2438.41 45.18 o 0 5 2 3884.76 4042.27 72.93 o 1 5 2 2940.55 2863.76 51.37 o 2 5 2 860.41 1202.74 71.24 o 3 5 2 1086.88 1080.59 58.32 o 4 5 2 0.03 130.15 79.64 o -4 6 2 164.66 272.83 105.44 o -3 6 2 27.89 -28.03 57.14 o -2 6 2 1414.66 1239.59 65.92 o -1 6 2 27.06 158.40 44.61 o 0 6 2 100.58 115.04 24.25 o 1 6 2 2543.85 2458.47 57.52 o 2 6 2 1623.82 1484.12 54.31 o 3 6 2 0.26 35.45 48.98 o 4 6 2 111.42 178.73 66.76 o -4 7 2 23.52 59.03 76.51 o -3 7 2 62.50 196.25 121.70 o -2 7 2 21.83 106.98 58.31 o -1 7 2 745.64 762.80 60.93 o 0 7 2 2599.75 2488.22 63.48 o 1 7 2 253.38 360.12 34.62 o 2 7 2 150.04 256.55 54.21 o 3 7 2 81.02 282.53 66.85 o 4 7 2 76.39 218.25 80.07 o -3 8 2 344.30 412.62 86.20 o -2 8 2 440.31 553.43 75.86 o -1 8 2 2292.23 2146.96 63.71 o 0 8 2 305.05 427.60 41.55 o 1 8 2 1035.08 1072.64 54.39 o 2 8 2 0.72 176.87 65.55 o 3 8 2 182.71 146.21 78.14 o -3 9 2 126.70 73.33 81.98 o -2 9 2 1936.97 1954.97 108.73 o -1 9 2 191.52 201.90 42.10 o 0 9 2 119.88 36.41 37.74 o 1 9 2 2645.25 2440.83 74.56 o 2 9 2 318.51 421.69 80.38 o 3 9 2 45.24 119.73 83.09 o -3 10 2 8.57 79.33 88.25 o -2 10 2 154.52 117.71 79.08 o -1 10 2 3246.88 3211.00 103.12 o 0 10 2 75.31 14.73 42.83 o 1 10 2 1193.44 1389.44 101.54 o 2 10 2 118.53 218.23 83.10 o 3 10 2 90.08 33.88 88.24 o -2 11 2 27.34 -110.66 81.46 o -1 11 2 605.00 635.62 74.16 o 0 11 2 301.15 247.04 54.68 o 1 11 2 1095.62 1201.13 113.25 o 2 11 2 641.59 526.51 101.73 o -2 12 2 331.86 188.04 97.15 o -1 12 2 121.89 -45.58 74.21 o 0 12 2 2670.93 2336.98 87.29 o 1 12 2 141.60 19.71 107.90 o 2 12 2 6.30 183.53 95.16 o -1 13 2 1.28 -91.92 86.85 o 0 13 2 20.25 -98.06 70.63 o 1 13 2 203.96 91.79 95.55 o -3 0 3 2153.58 1846.08 115.09 o -1 0 3 29211.13 37904.08 717.04 o 1 0 3 23218.34 25051.39 490.38 o 3 0 3 1361.99 1199.77 107.85 o -4 1 3 1.79 134.77 67.06 o 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349.75 84.52 o -3 9 3 86.05 40.53 80.35 o -2 9 3 94.07 99.22 85.37 o -1 9 3 1726.78 1718.44 74.46 o 0 9 3 786.60 776.50 51.74 o 1 9 3 118.93 208.20 42.97 o 2 9 3 2726.57 2421.10 191.00 o 3 9 3 280.84 187.96 136.44 o -3 10 3 33.19 -113.51 92.16 o -2 10 3 871.87 938.27 130.56 o -1 10 3 657.31 728.09 78.90 o 0 10 3 27.40 -4.02 43.39 o 1 10 3 1591.17 1652.83 103.31 o 2 10 3 446.84 416.97 108.25 o 3 10 3 46.76 96.49 154.94 o -2 11 3 397.47 329.82 103.11 o -1 11 3 176.19 106.01 60.81 o 0 11 3 1337.45 1449.68 93.40 o 1 11 3 929.01 911.29 152.59 o 2 11 3 1.74 -118.61 79.08 o -2 12 3 22.86 14.96 91.92 o -1 12 3 331.61 252.03 93.19 o 0 12 3 164.58 83.12 57.62 o 1 12 3 231.43 232.49 120.73 o 2 12 3 184.64 104.57 129.23 o 0 13 3 326.90 230.30 94.29 o -4 0 4 643.78 800.32 153.49 o -2 0 4 15198.81 16046.32 344.97 o 0 0 4 9555.50 10550.23 285.71 o 2 0 4 1337.70 1111.00 39.99 o 4 0 4 744.16 545.83 142.48 o -4 1 4 281.54 290.63 70.14 o -3 1 4 1964.39 1862.42 108.95 o -2 1 4 795.92 705.03 41.07 o -1 1 4 3835.36 3594.87 64.52 o 0 1 4 6062.53 6491.07 139.89 o 1 1 4 1219.01 1122.20 54.29 o 2 1 4 4886.69 4539.13 71.37 o 3 1 4 2181.98 1854.97 58.03 o 4 1 4 83.42 75.51 88.44 o -4 2 4 245.28 259.11 71.18 o -3 2 4 41.20 9.24 44.93 o -2 2 4 1114.16 1530.50 107.71 o -1 2 4 13203.87 13479.88 216.60 o 0 2 4 2645.78 2466.64 41.43 o 1 2 4 6365.73 5719.03 135.09 o 2 2 4 2474.73 2786.67 54.18 o 3 2 4 499.81 481.22 45.44 o 4 2 4 22.89 -12.30 89.42 o -4 3 4 53.88 66.71 72.05 o -3 3 4 496.85 577.06 43.42 o -2 3 4 6614.75 6539.99 155.30 o -1 3 4 1599.84 1322.71 37.23 o 0 3 4 549.31 557.27 21.29 o 1 3 4 5095.18 4287.21 63.99 o 2 3 4 700.54 794.82 37.59 o 3 3 4 257.35 405.16 46.13 o 4 3 4 888.84 980.51 115.11 o -4 4 4 132.05 150.55 97.25 o -3 4 4 1453.54 1463.02 55.85 o -2 4 4 333.59 465.77 42.16 o -1 4 4 2386.10 2129.58 69.12 o 0 4 4 12748.34 13454.16 192.67 o 1 4 4 3966.03 3538.68 51.99 o 2 4 4 10.89 111.75 31.38 o 3 4 4 1897.17 1915.39 77.27 o 4 4 4 55.32 76.91 95.53 o -4 5 4 440.72 402.35 98.41 o -3 5 4 355.57 543.99 105.84 o -2 5 4 644.88 907.29 76.24 o -1 5 4 8037.58 7275.97 119.38 o 0 5 4 7175.23 7694.46 120.79 o 1 5 4 60.61 19.24 44.83 o 2 5 4 1061.75 1115.91 50.46 o 3 5 4 552.35 638.40 57.97 o 4 5 4 62.98 163.61 101.65 o -4 6 4 469.81 465.99 149.03 o -3 6 4 24.09 109.83 66.46 o -2 6 4 5175.83 4771.72 161.80 o -1 6 4 71.71 96.88 24.97 o 0 6 4 665.15 717.14 35.56 o 1 6 4 271.74 311.34 42.17 o 2 6 4 6725.12 6312.04 117.76 o 3 6 4 71.17 139.19 50.43 o 4 6 4 80.37 125.49 81.14 o -4 7 4 109.09 108.13 77.94 o -3 7 4 22.52 185.67 114.21 o -2 7 4 1064.47 1224.63 88.70 o -1 7 4 2137.55 2028.23 58.20 o 0 7 4 6880.15 6972.82 120.05 o 1 7 4 762.49 921.48 44.32 o 2 7 4 35.38 183.63 52.56 o 3 7 4 63.62 241.01 105.08 o 4 7 4 253.16 247.09 80.27 o -3 8 4 977.93 998.82 239.08 o -2 8 4 141.59 141.09 65.58 o -1 8 4 73.79 82.63 34.03 o 0 8 4 1126.36 1287.01 90.52 o 1 8 4 3673.11 3499.62 98.83 o 2 8 4 549.18 674.85 82.23 o 3 8 4 1328.11 1301.12 219.07 o -3 9 4 2.28 92.65 84.67 o -2 9 4 126.86 369.41 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