#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2217627.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_2217627_Fobs loop_ _publ_author_name 'Boer\'e, Ren\'e T.' 'Robbins, Steven J.' _publ_section_title ; (E)-1,2-Bis(3-bromo-4-methylphenyl)ethene ; _journal_coeditor_code PV2061 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o363 _journal_volume 64 _journal_year 2008 _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 91.208 _cell_angle_gamma 90.000 _cell_length_a 6.3301 _cell_length_b 7.6499 _cell_length_c 28.1644 _exptl_crystal_F_000 720.00 _reflns_d_resolution_high 0.8001 _[local]_cod_data_source_file pv2061Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' RB07058_0m in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 279.03 _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 49.08 47.02 3.44 o 2 0 0 8251.07 8419.77 73.76 o 3 0 0 1886.88 1880.73 26.08 o 4 0 0 869.22 970.29 22.40 o 5 0 0 1154.75 1168.01 33.79 o 6 0 0 3960.18 4038.52 92.82 o 7 0 0 8.41 22.37 41.89 o 1 1 0 1482.89 1548.73 13.24 o 2 1 0 2321.48 2292.62 18.58 o 3 1 0 15070.67 15394.65 93.88 o 4 1 0 2010.10 2086.23 22.73 o 5 1 0 4249.55 4338.94 42.10 o 6 1 0 2599.18 2584.59 47.28 o 7 1 0 39.84 22.88 22.92 o 0 2 0 36475.71 39939.00 385.99 o 1 2 0 37539.44 39511.71 223.56 o 2 2 0 1162.06 1157.10 23.98 o 3 2 0 1243.22 1440.58 24.10 o 4 2 0 717.95 738.41 16.65 o 5 2 0 1718.45 1782.20 26.78 o 6 2 0 26.31 31.65 16.23 o 7 2 0 1711.41 1773.35 53.63 o 1 3 0 9.87 21.56 4.51 o 2 3 0 22183.86 22628.97 133.92 o 3 3 0 178.40 197.82 8.90 o 4 3 0 11007.01 10848.90 79.72 o 5 3 0 438.28 468.75 36.26 o 6 3 0 1581.40 1575.74 56.59 o 7 3 0 109.43 141.13 26.61 o 0 4 0 4208.18 4293.39 47.24 o 1 4 0 9119.51 9599.21 67.92 o 2 4 0 2936.76 3107.08 28.32 o 3 4 0 793.00 832.45 17.67 o 4 4 0 35.30 97.35 14.60 o 5 4 0 313.46 358.30 23.94 o 6 4 0 263.24 328.23 27.33 o 7 4 0 178.04 216.62 29.48 o 1 5 0 1485.31 1498.49 20.23 o 2 5 0 421.98 407.96 16.64 o 3 5 0 6640.19 6702.52 68.42 o 4 5 0 1.14 -13.46 13.83 o 5 5 0 2394.36 2292.25 47.30 o 6 5 0 387.35 415.23 38.39 o 0 6 0 11879.10 12096.26 159.30 o 1 6 0 0.53 -3.01 9.57 o 2 6 0 1779.05 1736.93 40.48 o 3 6 0 356.82 402.21 22.03 o 4 6 0 502.72 483.85 28.43 o 5 6 0 153.06 182.71 25.70 o 6 6 0 1277.88 1205.71 77.07 o 1 7 0 38.39 37.73 15.55 o 2 7 0 730.01 708.29 26.25 o 3 7 0 394.98 406.43 26.17 o 4 7 0 741.61 810.06 35.68 o 5 7 0 154.91 188.29 27.68 o 0 8 0 4.63 -17.20 28.45 o 1 8 0 2309.53 2270.09 46.35 o 2 8 0 124.33 103.34 22.38 o 3 8 0 41.61 76.42 27.99 o 4 8 0 99.62 126.48 27.37 o 1 9 0 21.98 55.95 23.61 o 2 9 0 330.99 413.58 36.79 o -7 1 1 431.47 498.00 30.33 o -6 1 1 1376.45 1428.94 34.87 o -5 1 1 614.50 718.61 19.11 o -4 1 1 26.85 81.22 7.82 o -3 1 1 1390.92 1769.08 43.55 o -2 1 1 12791.82 13031.22 78.02 o -1 1 1 9757.37 10060.90 68.74 o 0 1 1 7028.48 7532.28 47.60 o 1 1 1 4358.39 4510.87 30.81 o 2 1 1 708.23 741.09 9.93 o 3 1 1 1122.16 1344.09 26.55 o 4 1 1 2643.54 2648.16 27.66 o 5 1 1 1819.18 1871.87 29.22 o 6 1 1 896.98 951.47 27.62 o 7 1 1 342.94 392.43 54.67 o -7 2 1 56.41 51.39 29.37 o -6 2 1 43.62 39.89 16.86 o -5 2 1 2230.66 2256.25 39.25 o -4 2 1 1490.88 1486.17 21.76 o -3 2 1 4621.25 4501.08 34.18 o -2 2 1 4497.65 4671.01 32.77 o -1 2 1 4958.09 5266.86 56.61 o 0 2 1 18766.85 20502.19 118.05 o 1 2 1 18629.14 19495.06 113.31 o 2 2 1 2965.67 2904.33 23.03 o 3 2 1 5738.93 5648.09 40.87 o 4 2 1 305.96 321.13 13.62 o 5 2 1 288.74 383.13 18.39 o 6 2 1 220.37 217.54 24.21 o 7 2 1 50.42 73.51 31.37 o -7 3 1 365.28 396.46 37.57 o -6 3 1 17.18 63.35 20.81 o -5 3 1 315.59 322.11 17.46 o -4 3 1 12.46 240.99 38.70 o -3 3 1 383.95 371.03 12.51 o -2 3 1 941.57 1426.50 44.96 o -1 3 1 78.21 66.72 5.59 o 0 3 1 2.51 -3.85 3.85 o 1 3 1 1348.04 1346.47 14.89 o 3 3 1 60.10 95.33 7.28 o 4 3 1 26.96 77.95 9.98 o 5 3 1 540.99 583.65 34.63 o 6 3 1 230.59 262.43 24.21 o 7 3 1 203.06 226.72 28.35 o -7 4 1 2.85 -2.23 25.20 o -6 4 1 1118.69 1093.60 37.55 o -5 4 1 15.61 54.87 18.37 o -4 4 1 5102.95 5055.16 57.06 o -3 4 1 1398.48 1358.63 20.98 o -2 4 1 5653.48 5515.16 41.64 o -1 4 1 15.44 52.25 11.11 o 0 4 1 624.11 544.10 11.49 o 1 4 1 3471.34 3635.64 30.33 o 2 4 1 9414.10 9252.26 62.28 o 3 4 1 1015.20 1052.60 21.17 o 4 4 1 2975.85 3019.16 42.02 o 5 4 1 68.47 141.59 38.98 o 6 4 1 36.16 74.20 22.24 o 7 4 1 1468.30 1424.10 45.51 o -6 5 1 48.03 85.88 25.25 o -5 5 1 452.44 473.00 29.21 o -4 5 1 144.40 170.73 20.87 o -3 5 1 916.71 1044.24 26.13 o -2 5 1 182.08 258.07 13.70 o -1 5 1 1533.22 1533.57 20.83 o 0 5 1 1.68 3.50 6.85 o 1 5 1 4670.15 4758.34 39.17 o 2 5 1 12.30 12.63 8.49 o 3 5 1 32.81 90.35 18.78 o 4 5 1 100.15 104.89 18.62 o 5 5 1 466.77 517.81 29.38 o 6 5 1 47.50 7.71 22.52 o -6 6 1 73.60 92.37 39.60 o -5 6 1 1766.96 1747.61 45.42 o -4 6 1 1.94 35.78 19.28 o -3 6 1 3025.40 2993.49 43.76 o -2 6 1 131.99 185.30 16.29 o -1 6 1 76.64 93.03 10.83 o 0 6 1 27.42 132.52 17.58 o 1 6 1 394.78 363.84 15.94 o 2 6 1 126.91 96.41 13.19 o 3 6 1 1925.52 1876.25 37.68 o 4 6 1 158.94 195.74 23.04 o 5 6 1 275.15 323.19 28.80 o 6 6 1 252.50 318.18 31.95 o -5 7 1 132.02 174.69 29.65 o -4 7 1 22.87 60.93 23.03 o -3 7 1 57.02 53.43 17.34 o -2 7 1 1654.73 1700.60 34.85 o -1 7 1 306.31 310.77 21.94 o 0 7 1 3749.86 3831.09 44.96 o 1 7 1 34.60 11.28 20.08 o 2 7 1 387.01 383.37 24.88 o 3 7 1 307.18 355.52 31.62 o 4 7 1 1141.66 1161.66 52.14 o 5 7 1 658.20 668.71 37.64 o -4 8 1 95.02 110.91 27.51 o -3 8 1 1383.00 1427.86 49.89 o -2 8 1 0.78 -4.59 19.82 o -1 8 1 276.44 361.26 27.18 o 0 8 1 0.08 3.55 18.44 o 1 8 1 276.27 369.90 25.58 o 2 8 1 12.92 6.85 23.79 o 3 8 1 374.95 369.99 29.19 o 4 8 1 288.98 361.29 42.35 o -2 9 1 4.31 6.88 50.19 o -1 9 1 1422.43 1524.99 51.94 o 0 9 1 25.89 -4.90 32.16 o 1 9 1 572.94 622.85 34.31 o 2 9 1 15.28 14.73 27.43 o -7 0 2 224.04 216.64 38.68 o -6 0 2 2417.14 2427.06 51.61 o -5 0 2 234.48 250.51 16.86 o -4 0 2 3501.58 3768.58 45.50 o -3 0 2 313.31 330.35 15.14 o -2 0 2 77855.28 77676.91 694.39 o -1 0 2 19.48 -4.72 4.72 o 1 0 2 5834.12 5771.07 56.55 o 2 0 2 106.00 107.21 7.33 o 3 0 2 5101.53 5116.68 52.21 o 4 0 2 8947.63 8926.72 86.47 o 5 0 2 436.16 460.29 21.94 o 6 0 2 2803.58 2874.31 56.61 o 7 0 2 458.80 523.41 43.68 o -7 1 2 937.23 949.66 43.45 o -6 1 2 432.74 444.42 23.87 o -5 1 2 5051.27 5241.08 47.64 o -4 1 2 770.58 775.61 14.53 o -3 1 2 8399.16 8509.86 55.74 o -2 1 2 5.19 96.32 42.17 o -1 1 2 18813.73 19733.02 131.03 o 0 1 2 46.10 55.03 2.64 o 1 1 2 27752.42 28318.37 160.65 o 2 1 2 2322.93 2301.07 18.89 o 3 1 2 12635.76 12504.70 78.04 o 4 1 2 4396.66 4427.97 36.33 o 5 1 2 2720.43 2777.68 32.71 o 6 1 2 43.67 51.16 15.28 o 7 1 2 164.13 229.01 28.87 o -7 2 2 961.75 1048.55 45.60 o -6 2 2 3.13 0.43 14.59 o -5 2 2 126.89 165.76 14.37 o -4 2 2 564.24 613.48 15.81 o -3 2 2 9007.32 8870.32 58.49 o -2 2 2 2417.85 2581.14 23.50 o -1 2 2 73303.84 76558.38 428.08 o 0 2 2 187.51 203.32 6.62 o 1 2 2 3028.54 2967.37 21.96 o 2 2 2 3755.51 3741.94 27.87 o 3 2 2 1046.42 1096.85 15.15 o 4 2 2 303.81 320.50 12.40 o 5 2 2 4410.09 4441.39 48.89 o 6 2 2 19.01 48.67 20.48 o 7 2 2 871.23 840.44 42.72 o -7 3 2 477.47 540.48 40.19 o -6 3 2 3079.98 3112.39 53.71 o -5 3 2 1.51 9.80 12.76 o -4 3 2 11701.93 11787.56 93.15 o -3 3 2 10.01 25.04 7.46 o -2 3 2 292.81 491.90 19.03 o -1 3 2 80.90 95.09 6.58 o 0 3 2 5682.46 5755.69 39.22 o 1 3 2 41.50 31.84 4.72 o 2 3 2 25173.08 25375.98 166.79 o 3 3 2 356.42 374.03 11.26 o 4 3 2 5579.08 5523.72 50.01 o 5 3 2 2318.25 2247.49 41.93 o 6 3 2 168.14 218.88 23.44 o 7 3 2 344.70 351.34 30.31 o -7 4 2 181.78 193.60 29.10 o -6 4 2 13.92 50.83 21.80 o -5 4 2 92.75 110.24 17.21 o -4 4 2 272.03 366.27 20.31 o -3 4 2 1953.75 1913.74 27.41 o -2 4 2 2451.02 2562.60 24.78 o -1 4 2 24705.20 25858.81 153.30 o 0 4 2 2675.25 2574.97 29.50 o 1 4 2 87.53 79.21 7.90 o 2 4 2 762.01 828.05 14.30 o 3 4 2 12.35 6.39 11.16 o 4 4 2 128.80 149.64 17.61 o 5 4 2 876.35 953.34 31.97 o 6 4 2 14.92 2.72 21.62 o 7 4 2 407.18 450.71 46.79 o -6 5 2 5.59 7.45 23.02 o -5 5 2 4906.49 4658.56 95.49 o -4 5 2 22.84 4.10 14.26 o -3 5 2 2997.09 3000.70 41.79 o -2 5 2 629.56 692.46 17.37 o -1 5 2 59.44 95.09 8.52 o 0 5 2 220.35 246.40 10.85 o 1 5 2 7852.50 7987.34 61.51 o 2 5 2 0.42 3.43 8.54 o 3 5 2 5964.60 5881.00 56.94 o 4 5 2 582.04 619.57 27.84 o 5 5 2 268.17 321.12 30.35 o 6 5 2 783.80 844.86 52.98 o -6 6 2 429.08 464.56 34.40 o -5 6 2 70.70 98.86 24.15 o -4 6 2 60.28 84.45 17.53 o -3 6 2 26.90 81.16 15.67 o -2 6 2 7142.18 7054.29 71.91 o -1 6 2 12.65 42.53 12.10 o 0 6 2 5830.56 5914.63 51.64 o 1 6 2 40.33 43.77 10.72 o 2 6 2 33.47 45.91 12.72 o 3 6 2 735.71 766.92 29.13 o 4 6 2 1908.37 1887.36 64.06 o 5 6 2 422.42 411.83 30.45 o 6 6 2 488.57 524.29 35.28 o -5 7 2 250.45 283.45 29.99 o -4 7 2 288.00 331.95 28.05 o -3 7 2 457.58 432.24 24.20 o -2 7 2 111.06 144.74 17.91 o -1 7 2 8.40 -6.95 16.06 o 0 7 2 431.09 479.62 20.22 o 1 7 2 387.17 392.88 19.40 o 2 7 2 391.84 489.85 24.02 o 3 7 2 364.72 390.90 26.87 o 4 7 2 407.12 441.41 29.91 o 5 7 2 176.82 149.39 32.13 o -4 8 2 5.84 39.50 25.17 o -3 8 2 1518.16 1334.67 48.21 o -2 8 2 183.79 282.53 26.03 o -1 8 2 2506.92 2574.03 49.79 o 0 8 2 52.13 97.24 21.06 o 1 8 2 505.07 535.22 29.19 o 2 8 2 130.27 155.55 27.12 o 3 8 2 534.62 567.48 37.38 o 4 8 2 388.33 457.50 33.55 o -2 9 2 138.36 149.36 26.84 o -1 9 2 0.62 42.45 23.62 o 0 9 2 155.93 174.95 75.93 o 1 9 2 27.90 -10.08 48.24 o 2 9 2 269.31 270.88 37.88 o -7 1 3 740.57 727.30 36.26 o -6 1 3 152.41 177.04 19.44 o -5 1 3 21.56 106.43 14.85 o -4 1 3 2830.31 2794.95 26.53 o -3 1 3 6229.51 6576.14 51.17 o -2 1 3 7520.68 7308.21 49.72 o -1 1 3 69.02 98.22 8.19 o 0 1 3 3412.09 3456.94 25.99 o 1 1 3 159.78 162.42 5.31 o 2 1 3 2710.31 2666.92 21.03 o 3 1 3 4274.89 4125.61 31.85 o 4 1 3 3681.63 3610.06 33.53 o 5 1 3 1091.75 1110.94 21.63 o 6 1 3 1395.56 1382.90 28.57 o 7 1 3 48.09 32.90 32.04 o -7 2 3 393.09 468.02 36.75 o -6 2 3 109.88 134.57 17.09 o -5 2 3 2630.00 2640.91 35.66 o -4 2 3 444.90 426.54 14.46 o -3 2 3 2415.08 2442.83 30.36 o -2 2 3 753.58 833.20 12.40 o -1 2 3 18573.69 19324.50 112.87 o 0 2 3 10559.88 11090.27 66.51 o 1 2 3 5717.00 5623.03 40.03 o 2 2 3 1581.60 1647.97 16.11 o 3 2 3 1881.28 1836.92 25.69 o 4 2 3 148.28 160.14 9.44 o 5 2 3 38.01 52.56 12.51 o 6 2 3 1794.40 1849.48 41.23 o 7 2 3 500.87 537.75 46.88 o -7 3 3 1.45 20.79 30.76 o -6 3 3 41.35 116.66 20.68 o -5 3 3 256.87 304.12 21.45 o -4 3 3 22.02 107.58 19.17 o -3 3 3 823.54 707.95 15.00 o -2 3 3 12.41 23.17 5.55 o -1 3 3 14220.07 14905.95 103.46 o 0 3 3 588.82 536.59 9.55 o 1 3 3 267.79 253.62 7.95 o 2 3 3 329.95 407.34 10.16 o 3 3 3 453.47 453.09 11.76 o 4 3 3 298.98 329.41 15.69 o 5 3 3 730.28 767.45 28.66 o 6 3 3 744.46 790.98 32.98 o 7 3 3 2.14 48.26 25.09 o -7 4 3 19.92 44.81 25.78 o -6 4 3 2390.51 2407.91 51.77 o -5 4 3 684.44 718.28 26.10 o -4 4 3 5155.23 5059.65 51.53 o -3 4 3 142.98 204.16 14.96 o -2 4 3 496.23 620.09 15.27 o -1 4 3 1678.74 1820.98 19.97 o 0 4 3 10569.28 10458.75 67.86 o 1 4 3 3506.74 3562.52 29.82 o 2 4 3 7175.03 7011.79 54.27 o 3 4 3 0.95 12.18 9.64 o 4 4 3 237.68 226.49 17.10 o 5 4 3 2730.88 2522.93 46.90 o 6 4 3 656.72 684.76 34.00 o 7 4 3 576.44 526.33 36.52 o -6 5 3 89.40 120.89 33.30 o -5 5 3 135.42 259.50 26.35 o -4 5 3 17.39 -6.87 14.55 o -3 5 3 4401.45 4278.86 51.43 o -2 5 3 61.84 56.43 11.21 o -1 5 3 6135.59 6086.00 46.63 o 0 5 3 391.48 390.82 17.27 o 1 5 3 188.20 242.19 24.95 o 2 5 3 1731.45 1763.16 24.56 o 3 5 3 970.03 1015.85 23.36 o 4 5 3 386.19 430.98 25.61 o 5 5 3 999.51 994.01 34.85 o 6 5 3 130.30 123.91 26.49 o -6 6 3 42.40 49.19 26.74 o -5 6 3 802.98 936.48 36.79 o -4 6 3 41.98 69.29 17.70 o -3 6 3 849.66 857.80 26.42 o -2 6 3 704.63 813.87 24.91 o -1 6 3 108.21 137.00 17.18 o 0 6 3 41.91 51.36 10.78 o 1 6 3 3582.75 3549.76 37.61 o 2 6 3 53.84 72.01 16.52 o 3 6 3 991.91 952.50 31.40 o 4 6 3 1020.22 1048.42 35.26 o 5 6 3 19.90 27.29 22.77 o 6 6 3 241.00 239.80 44.16 o -5 7 3 6.75 4.75 25.61 o -4 7 3 2542.67 2353.65 72.61 o -3 7 3 8.77 24.54 16.75 o -2 7 3 4063.43 4213.02 61.79 o -1 7 3 1.55 3.66 16.43 o 0 7 3 2961.16 2921.39 38.80 o 1 7 3 223.93 249.08 15.42 o 2 7 3 19.62 19.53 15.29 o 3 7 3 648.49 617.78 31.06 o 4 7 3 1149.93 1200.81 50.87 o 5 7 3 18.19 40.43 26.40 o -4 8 3 20.50 23.73 28.27 o -3 8 3 957.36 880.05 37.33 o -2 8 3 31.61 30.61 21.55 o -1 8 3 120.39 148.73 22.36 o 0 8 3 63.06 63.24 20.18 o 1 8 3 939.49 979.37 34.05 o 2 8 3 337.53 368.04 31.58 o 3 8 3 436.26 523.68 32.91 o 4 8 3 399.25 394.24 55.38 o -2 9 3 0.72 -16.72 23.89 o -1 9 3 1589.43 1598.16 44.98 o 0 9 3 419.13 486.99 45.83 o 1 9 3 56.47 153.76 54.43 o 2 9 3 352.38 318.13 34.08 o -7 0 4 1.09 -11.02 33.47 o -6 0 4 185.59 206.36 29.81 o -5 0 4 17.77 8.79 16.12 o -4 0 4 9937.17 9565.92 91.29 o -3 0 4 304.84 327.09 13.27 o -2 0 4 46833.35 46411.03 377.17 o -1 0 4 383.62 418.06 8.45 o 0 0 4 53.68 56.79 4.02 o 1 0 4 12035.04 12120.40 100.54 o 2 0 4 9303.12 9313.01 81.41 o 3 0 4 3215.15 3025.27 35.84 o 4 0 4 11037.33 10811.98 101.55 o 5 0 4 1600.62 1663.36 33.27 o 6 0 4 1702.44 1770.07 54.37 o 7 0 4 2476.92 2630.72 84.10 o -7 1 4 2181.16 2120.44 50.04 o -6 1 4 1223.18 1253.34 32.21 o -5 1 4 4058.18 4121.60 44.80 o -4 1 4 905.72 864.17 14.97 o -3 1 4 1658.42 2084.91 19.74 o -2 1 4 862.54 893.67 10.30 o -1 1 4 1151.95 1232.06 17.78 o 0 1 4 3522.62 3568.35 25.33 o 1 1 4 20100.19 19967.00 123.47 o 2 1 4 7983.15 7904.70 50.43 o 3 1 4 7050.02 6931.61 47.65 o 4 1 4 5194.80 5113.47 40.44 o 5 1 4 137.53 157.43 15.76 o 6 1 4 1311.66 1315.27 28.18 o 7 1 4 132.65 177.21 35.58 o -7 2 4 605.52 640.81 45.44 o -6 2 4 22.96 28.64 15.03 o -5 2 4 1274.70 1292.83 26.08 o -4 2 4 55.50 72.40 9.29 o -3 2 4 14199.86 13825.08 93.46 o -2 2 4 613.24 576.41 10.61 o -1 2 4 6022.52 5855.96 38.54 o 0 2 4 2946.66 2947.29 21.62 o 1 2 4 1.33 3.73 3.97 o 2 2 4 3362.70 3351.06 25.91 o 3 2 4 6842.34 6905.07 48.27 o 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