#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/50/2215029.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_2215029_Fobs loop_ _publ_author_name 'Fuller, Amy L.' 'Knight, Fergus R.' 'Slawin, Alexandra M. Z.' 'Woollins, J. Derek' _publ_section_title ; 1-Bromo-8-(phenylselenyl)naphthalene ; _journal_coeditor_code BT2482 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3855 _journal_volume 63 _journal_year 2007 _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 110.980 _cell_angle_gamma 90.000 _cell_length_a 12.2378 _cell_length_b 7.8921 _cell_length_c 14.7367 _exptl_crystal_F_000 704.00 _reflns_d_resolution_high 0.8410 _[local]_cod_data_source_file bt2482Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' fkdw8_in_P21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 281.67 _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 2 0 0 3147.23 3213.31 111.29 o 3 0 0 79340.73 81546.58 1519.55 o 4 0 0 34833.23 37271.23 488.86 o 5 0 0 6832.47 6570.85 156.55 o 6 0 0 15172.72 14957.56 262.67 o 7 0 0 1369.18 1347.96 48.70 o 8 0 0 2184.48 1979.17 177.79 o 9 0 0 2896.71 2407.25 216.29 o 10 0 0 81.11 174.64 58.37 o 11 0 0 398.62 661.89 92.21 o 12 0 0 974.30 899.81 108.47 o 13 0 0 39.61 80.48 88.83 o 1 1 0 5888.80 6167.91 55.38 o 2 1 0 47.01 65.05 5.90 o 3 1 0 9984.08 10696.76 96.88 o 4 1 0 7025.86 6994.99 77.16 o 5 1 0 1164.86 1192.77 24.58 o 6 1 0 11594.48 12015.90 260.77 o 7 1 0 5476.56 5097.41 117.44 o 8 1 0 2.25 -7.73 15.69 o 9 1 0 3456.93 3349.58 106.07 o 10 1 0 1149.63 1138.93 52.62 o 11 1 0 86.53 103.03 39.75 o 12 1 0 1329.09 1335.00 90.63 o 13 1 0 17.78 22.59 37.57 o 0 2 0 304.18 308.86 11.60 o 1 2 0 1128.39 1150.80 22.12 o 2 2 0 259.28 266.06 7.84 o 3 2 0 764.15 776.97 18.51 o 4 2 0 2873.18 2806.62 40.78 o 5 2 0 3244.91 3425.38 52.36 o 6 2 0 2281.25 2348.66 51.04 o 7 2 0 4573.35 4256.92 98.63 o 8 2 0 1641.87 1666.27 60.07 o 9 2 0 2101.69 1948.43 72.20 o 10 2 0 3812.11 3717.76 115.08 o 11 2 0 801.36 790.11 56.09 o 12 2 0 1871.71 1853.22 110.85 o 13 2 0 2700.81 2753.40 138.83 o 1 3 0 494.55 445.53 13.94 o 2 3 0 11.73 15.54 9.10 o 3 3 0 181.54 140.30 12.59 o 4 3 0 408.75 401.76 14.38 o 5 3 0 21.21 34.97 11.99 o 6 3 0 1115.65 1032.52 27.73 o 7 3 0 55.45 58.28 16.93 o 8 3 0 627.78 641.45 38.02 o 9 3 0 483.40 481.99 41.00 o 10 3 0 44.09 43.66 35.19 o 11 3 0 412.43 360.13 45.86 o 12 3 0 914.11 908.03 92.42 o 0 4 0 11546.53 11713.02 199.59 o 1 4 0 1356.34 1220.34 33.59 o 2 4 0 1146.67 1093.00 29.67 o 3 4 0 4284.58 4192.59 84.32 o 4 4 0 3365.93 3426.75 75.75 o 5 4 0 378.61 290.99 21.76 o 6 4 0 3717.62 3556.46 67.51 o 7 4 0 1087.62 999.46 38.30 o 8 4 0 160.81 213.24 26.91 o 9 4 0 1399.66 1363.64 58.80 o 10 4 0 1062.72 930.24 57.66 o 11 4 0 97.66 146.01 52.01 o 12 4 0 1101.26 1037.57 86.09 o 1 5 0 183.81 181.56 14.12 o 2 5 0 1288.31 1325.13 43.85 o 3 5 0 18.20 41.31 17.27 o 4 5 0 115.64 137.88 21.84 o 5 5 0 2148.17 2252.46 79.12 o 6 5 0 1274.83 1336.50 56.75 o 7 5 0 741.80 675.53 37.12 o 8 5 0 228.97 250.41 46.27 o 9 5 0 1880.59 1919.91 106.06 o 10 5 0 20.32 50.10 48.58 o 11 5 0 798.23 787.76 78.45 o 0 6 0 13990.49 13879.76 313.26 o 1 6 0 2252.32 2151.72 66.20 o 2 6 0 1491.02 1417.75 54.95 o 3 6 0 11260.85 11843.91 278.29 o 4 6 0 1628.41 1743.36 79.91 o 5 6 0 1424.25 1451.05 59.52 o 6 6 0 2819.00 2810.84 93.18 o 7 6 0 704.89 589.06 47.77 o 8 6 0 159.28 162.43 46.42 o 9 6 0 1340.41 1424.01 96.23 o 10 6 0 3.06 16.27 38.97 o 1 7 0 2458.08 2435.01 79.60 o 2 7 0 1941.86 1928.19 74.62 o 3 7 0 1057.04 1095.85 59.42 o 4 7 0 3657.31 3743.86 121.82 o 5 7 0 507.46 544.05 57.02 o 6 7 0 684.31 639.25 50.53 o 7 7 0 2982.27 2977.64 143.66 o 8 7 0 310.88 414.72 67.22 o 9 7 0 621.55 571.17 73.50 o 0 8 0 339.88 212.04 62.01 o 1 8 0 0.04 -38.83 38.83 o 2 8 0 220.00 220.66 50.46 o 3 8 0 83.11 92.79 34.75 o 4 8 0 275.05 252.30 44.95 o 5 8 0 618.23 597.97 52.96 o 6 8 0 160.38 138.28 42.03 o 7 8 0 360.52 399.40 64.99 o 1 9 0 32.37 55.91 39.62 o 2 9 0 27.19 43.71 41.79 o 3 9 0 212.69 217.40 57.78 o -13 1 1 2301.94 2496.64 134.12 o -12 1 1 1317.76 1614.73 101.56 o -11 1 1 649.51 634.82 48.47 o -10 1 1 5069.94 4956.17 141.27 o -9 1 1 3491.79 3389.80 96.31 o -8 1 1 1489.72 1439.91 40.78 o -7 1 1 7962.26 7613.20 123.54 o -6 1 1 11314.56 11971.75 160.00 o -5 1 1 2498.90 2802.65 46.85 o -4 1 1 9899.03 10520.41 115.20 o -3 1 1 6887.07 7427.79 74.68 o -2 1 1 308.80 272.79 7.18 o -1 1 1 2825.77 2924.47 45.26 o 1 1 1 1869.93 1980.10 36.04 o 2 1 1 512.07 559.07 19.25 o 3 1 1 284.11 263.37 12.23 o 4 1 1 1049.77 1050.08 28.11 o 5 1 1 2986.74 2948.21 60.63 o 6 1 1 1618.21 1444.70 41.98 o 7 1 1 1073.25 1010.90 40.42 o 8 1 1 320.87 307.47 26.64 o 9 1 1 3287.60 3292.30 159.70 o 10 1 1 1566.05 1697.16 88.31 o 11 1 1 77.44 29.50 36.07 o 12 1 1 2516.72 2385.65 125.01 o 13 1 1 1832.76 2089.77 128.49 o -13 2 1 114.03 105.79 60.88 o -12 2 1 1126.38 1052.98 80.94 o -11 2 1 1483.91 1474.28 67.96 o -10 2 1 80.41 164.90 31.51 o -9 2 1 1714.51 1647.51 63.76 o -8 2 1 2789.21 2712.42 73.00 o -7 2 1 258.96 278.50 17.16 o -6 2 1 2130.41 1851.68 43.39 o -5 2 1 2565.87 2664.52 45.26 o -4 2 1 3418.11 3338.85 47.28 o -3 2 1 3275.48 3353.82 51.09 o -2 2 1 54.82 53.37 7.67 o -1 2 1 1072.09 1074.34 20.33 o 0 2 1 6558.98 7218.34 85.57 o 1 2 1 1868.13 1864.78 24.43 o 2 2 1 1608.58 1590.24 25.96 o 3 2 1 75.53 88.67 8.97 o 4 2 1 2236.03 2225.40 52.04 o 5 2 1 323.50 257.84 15.48 o 6 2 1 751.34 718.43 30.70 o 7 2 1 1154.62 1141.33 45.93 o 8 2 1 156.19 206.77 25.61 o 9 2 1 1252.50 1195.16 56.46 o 10 2 1 587.91 550.34 77.70 o 11 2 1 89.25 172.44 45.64 o 12 2 1 383.40 526.95 110.80 o -13 3 1 251.82 363.42 131.81 o -12 3 1 0.06 -33.19 33.19 o -11 3 1 32.28 57.73 35.07 o -10 3 1 886.50 813.19 51.34 o -9 3 1 355.64 329.06 32.98 o -8 3 1 2673.32 2498.02 81.83 o -7 3 1 519.67 483.16 21.78 o -6 3 1 7718.49 7896.49 119.54 o -5 3 1 6403.56 6350.21 115.59 o -4 3 1 42.34 47.08 13.33 o -3 3 1 19548.79 20703.16 266.58 o -2 3 1 16111.05 17331.11 216.65 o -1 3 1 1041.88 932.85 22.81 o 0 3 1 28081.83 28596.34 341.87 o 1 3 1 9231.64 9634.47 120.59 o 2 3 1 3930.84 3854.25 79.60 o 3 3 1 22184.57 22725.76 369.20 o 4 3 1 4313.63 4250.93 64.88 o 5 3 1 8583.51 8445.33 123.86 o 6 3 1 13520.72 13159.98 229.00 o 7 3 1 950.82 897.70 41.09 o 8 3 1 6980.94 6643.58 155.53 o 9 3 1 5587.38 5415.12 143.01 o 10 3 1 149.43 191.38 32.09 o 11 3 1 2405.31 2220.83 93.52 o 12 3 1 2402.17 2351.98 132.93 o -12 4 1 115.11 122.61 53.43 o -11 4 1 327.49 334.25 54.98 o -10 4 1 151.59 155.55 42.65 o -9 4 1 2866.68 2671.09 113.88 o -8 4 1 46.59 72.17 24.73 o -7 4 1 522.07 476.72 22.38 o -6 4 1 2070.20 1896.25 59.97 o -5 4 1 83.69 66.93 16.64 o -4 4 1 3516.28 3513.92 77.72 o -3 4 1 2838.52 2824.14 63.83 o -2 4 1 3928.93 4132.85 79.10 o -1 4 1 9656.42 9498.98 201.61 o 0 4 1 1554.38 1498.76 31.24 o 1 4 1 12447.66 13353.62 163.87 o 2 4 1 8270.26 8294.77 110.01 o 3 4 1 61.35 73.70 10.32 o 4 4 1 8946.37 9346.28 162.90 o 5 4 1 7230.51 7252.94 151.82 o 6 4 1 368.24 315.04 17.62 o 7 4 1 7006.22 6755.45 171.94 o 8 4 1 1108.75 1094.48 51.31 o 9 4 1 478.05 482.65 42.28 o 10 4 1 1918.73 1762.48 80.05 o 11 4 1 211.43 282.84 50.39 o -11 5 1 788.17 712.91 84.10 o -10 5 1 4731.54 4934.71 200.76 o -9 5 1 2279.75 2320.33 117.27 o -8 5 1 2593.83 2654.74 110.74 o -7 5 1 7900.19 7983.08 182.13 o -6 5 1 2064.85 2026.09 70.07 o -5 5 1 2575.36 2646.71 80.30 o -4 5 1 10059.67 10739.42 206.61 o -3 5 1 288.20 255.59 24.86 o -2 5 1 1409.69 1375.08 45.38 o -1 5 1 4202.96 4138.21 87.57 o 0 5 1 24.18 39.24 11.05 o 1 5 1 644.44 595.05 23.27 o 2 5 1 570.03 543.66 21.84 o 3 5 1 299.40 375.09 29.18 o 4 5 1 8.75 32.40 17.60 o 5 5 1 2.85 13.72 22.87 o 6 5 1 1.81 41.23 17.99 o 7 5 1 380.24 379.53 47.41 o 8 5 1 362.15 350.36 45.81 o 9 5 1 549.32 555.68 62.06 o 10 5 1 1134.19 1115.32 82.60 o 11 5 1 487.43 492.64 70.87 o -10 6 1 41.09 -15.27 42.90 o -9 6 1 910.04 937.85 79.02 o -8 6 1 1169.84 1225.28 85.83 o -7 6 1 2.43 8.95 22.83 o -6 6 1 2482.28 2541.30 89.67 o -5 6 1 988.80 1064.71 54.75 o -4 6 1 1746.60 1782.60 68.71 o -3 6 1 1531.96 1502.97 60.28 o -2 6 1 1130.82 1168.65 46.31 o -1 6 1 1538.52 1402.71 50.45 o 0 6 1 1829.39 1672.14 51.93 o 1 6 1 160.27 187.39 17.74 o 2 6 1 226.19 166.09 26.09 o 3 6 1 153.40 151.36 24.70 o 4 6 1 43.52 78.20 29.78 o 5 6 1 10.15 12.78 21.19 o 6 6 1 1418.32 1400.97 61.12 o 7 6 1 106.60 144.03 44.77 o 8 6 1 479.78 430.87 61.31 o 9 6 1 2296.13 2083.19 117.53 o 10 6 1 54.35 51.25 49.70 o -9 7 1 712.01 861.88 91.64 o -8 7 1 36.02 40.71 40.20 o -7 7 1 13.14 36.42 41.04 o -6 7 1 1126.49 1127.76 87.62 o -5 7 1 595.92 685.64 58.13 o -4 7 1 120.77 215.26 35.76 o -3 7 1 1955.11 1836.02 75.88 o -2 7 1 529.43 504.65 42.04 o -1 7 1 325.88 329.43 35.21 o 0 7 1 3728.01 3503.65 117.60 o 1 7 1 362.98 337.23 32.31 o 2 7 1 322.67 298.81 34.07 o 3 7 1 5497.28 5312.59 141.22 o 4 7 1 301.85 282.21 39.89 o 5 7 1 805.60 756.49 56.54 o 6 7 1 2116.57 2009.88 89.41 o 7 7 1 581.67 532.96 68.84 o 8 7 1 624.17 588.60 73.39 o -7 8 1 5.86 45.72 48.00 o -6 8 1 18.75 30.73 39.29 o -5 8 1 1021.84 972.08 76.34 o -4 8 1 279.35 278.04 41.70 o -3 8 1 86.96 148.18 50.46 o -2 8 1 1094.23 1030.08 72.57 o -1 8 1 753.12 704.53 64.16 o 0 8 1 8.64 20.69 28.50 o 1 8 1 1512.15 1381.47 80.80 o 2 8 1 680.09 703.03 59.56 o 3 8 1 18.79 94.72 34.95 o 4 8 1 748.40 749.91 57.15 o 5 8 1 1102.96 1049.24 72.69 o 6 8 1 0.30 41.83 41.55 o -4 9 1 170.94 325.61 61.84 o -3 9 1 602.49 665.20 67.23 o -2 9 1 104.40 95.85 53.29 o -1 9 1 110.33 197.31 47.38 o 0 9 1 610.91 660.52 67.98 o 1 9 1 232.58 246.37 51.32 o 2 9 1 214.97 204.33 45.60 o 3 9 1 667.76 689.02 75.00 o -14 0 2 1996.15 2306.23 199.78 o -13 0 2 603.46 557.24 109.02 o -12 0 2 780.31 644.14 96.24 o -11 0 2 988.24 935.03 95.40 o -10 0 2 621.29 623.50 45.02 o -9 0 2 384.52 363.96 35.20 o -8 0 2 51.41 72.29 32.08 o -7 0 2 6.17 5.12 15.29 o -6 0 2 237.72 250.97 52.32 o -5 0 2 1257.55 1196.14 59.61 o -4 0 2 795.10 763.90 28.55 o -3 0 2 1604.83 1528.05 31.97 o -2 0 2 1942.21 1917.50 69.74 o 1 0 2 109.67 108.96 6.58 o 2 0 2 24636.93 24422.01 402.58 o 3 0 2 34158.84 33757.69 523.56 o 4 0 2 14712.89 15205.09 221.17 o 5 0 2 30458.47 33006.18 489.85 o 6 0 2 36410.19 34407.80 1486.38 o 7 0 2 8045.09 8029.97 475.17 o 8 0 2 8332.57 8407.86 368.61 o 9 0 2 17389.64 18333.51 641.51 o 10 0 2 3226.02 3243.45 204.14 o 11 0 2 2033.35 2244.67 183.24 o 12 0 2 5009.43 5194.60 298.18 o -14 1 2 115.64 188.00 88.60 o -13 1 2 578.75 655.43 79.57 o -12 1 2 87.89 203.21 49.67 o -11 1 2 1655.68 1620.00 68.83 o -10 1 2 210.22 202.67 30.66 o -9 1 2 765.47 721.23 35.24 o -8 1 2 3470.11 3422.06 74.39 o -7 1 2 57.13 68.88 12.74 o -6 1 2 6335.28 6768.00 104.78 o -5 1 2 804.80 698.64 24.47 o -4 1 2 1592.80 1611.85 28.72 o -3 1 2 10200.35 10578.75 100.11 o -2 1 2 1267.46 1323.43 16.05 o -1 1 2 28884.45 28616.79 292.94 o 0 1 2 15498.61 15733.03 160.47 o 1 1 2 214.05 219.46 6.93 o 2 1 2 15008.85 15702.73 170.38 o 3 1 2 10515.08 10952.52 141.69 o 4 1 2 35.36 44.01 13.88 o 5 1 2 8935.79 9063.87 150.34 o 6 1 2 63.63 105.84 20.51 o 7 1 2 802.24 735.04 35.73 o 8 1 2 1007.74 996.58 44.36 o 9 1 2 721.25 693.94 56.55 o 10 1 2 1069.91 1197.48 96.40 o 11 1 2 321.52 351.36 51.59 o 12 1 2 1536.54 1524.41 103.17 o -13 2 2 4060.15 4114.08 180.30 o -12 2 2 1960.26 2029.57 89.48 o -11 2 2 183.43 213.68 34.05 o -10 2 2 7142.86 7125.11 214.73 o -9 2 2 4908.95 4691.94 98.97 o -8 2 2 780.26 785.80 31.99 o -7 2 2 14575.09 14255.63 205.99 o -6 2 2 7953.90 7782.00 115.37 o -5 2 2 8572.46 8660.96 113.99 o -4 2 2 14893.52 14704.95 175.75 o -3 2 2 2915.40 2910.71 46.97 o -2 2 2 689.31 620.21 13.15 o -1 2 2 67716.05 72281.62 501.72 o 1 2 2 1000.22 1009.09 17.99 o 2 2 2 13587.51 13782.38 136.26 o 3 2 2 1960.98 1935.68 32.11 o 4 2 2 1317.00 1325.78 37.68 o 5 2 2 1997.92 1998.45 57.28 o 6 2 2 237.60 227.14 21.74 o 7 2 2 25.63 37.26 19.58 o 8 2 2 83.57 161.91 30.07 o 9 2 2 48.50 111.84 35.08 o 10 2 2 429.25 347.49 44.34 o 11 2 2 33.29 57.53 62.32 o 12 2 2 167.03 252.04 58.29 o -13 3 2 131.52 229.39 78.89 o -12 3 2 522.40 502.20 50.93 o -11 3 2 589.25 654.86 50.03 o -10 3 2 19.99 44.57 51.49 o -9 3 2 238.34 233.27 21.23 o -8 3 2 3460.80 3301.35 79.24 o -7 3 2 6.63 77.90 28.95 o -6 3 2 3984.61 4130.24 88.74 o -5 3 2 1198.39 1105.49 29.21 o -4 3 2 242.07 278.09 17.60 o -3 3 2 5300.95 5809.17 93.05 o -2 3 2 563.09 565.45 19.24 o -1 3 2 200.65 173.25 8.12 o 0 3 2 5160.08 5519.77 89.59 o 1 3 2 98.52 82.56 9.23 o 2 3 2 1167.16 1225.14 26.50 o 3 3 2 247.79 242.59 12.88 o 4 3 2 178.57 204.37 13.57 o 5 3 2 575.41 527.79 29.39 o 6 3 2 331.87 304.66 27.31 o 7 3 2 80.43 86.05 34.26 o 8 3 2 60.28 54.03 24.17 o 9 3 2 1.12 -7.56 20.70 o 10 3 2 14.91 29.67 29.56 o 11 3 2 1.38 23.46 37.36 o 12 3 2 54.95 156.39 51.81 o -12 4 2 159.83 256.17 57.41 o -11 4 2 68.12 72.92 39.66 o -10 4 2 3231.77 3179.02 130.90 o -9 4 2 143.94 169.26 41.91 o -8 4 2 9.86 -9.78 22.68 o -7 4 2 3612.98 3659.07 93.99 o -6 4 2 1581.65 1546.41 51.32 o -5 4 2 5.62 37.59 16.97 o -4 4 2 3640.15 3797.75 98.74 o -3 4 2 2122.63 2153.96 52.62 o -2 4 2 54.46 92.54 14.13 o -1 4 2 3981.76 3756.59 59.85 o 0 4 2 3153.43 3024.19 50.63 o 1 4 2 243.80 311.34 16.23 o 2 4 2 5056.23 5034.29 81.42 o 3 4 2 3048.25 2967.73 75.68 o 4 4 2 561.71 568.48 24.03 o 5 4 2 1663.96 1658.96 48.05 o 6 4 2 4779.78 4542.37 105.22 o 7 4 2 407.91 450.71 35.89 o 8 4 2 696.42 659.03 45.12 o 9 4 2 1585.54 1487.44 71.11 o 10 4 2 756.74 741.40 66.11 o 11 4 2 264.44 272.39 68.59 o -11 5 2 394.31 417.31 59.04 o -10 5 2 11.75 69.41 41.88 o -9 5 2 343.61 385.90 53.73 o -8 5 2 1483.64 1518.69 65.54 o -7 5 2 87.75 147.81 28.62 o -6 5 2 1469.11 1570.18 72.89 o -5 5 2 2656.77 2671.72 83.99 o -4 5 2 207.67 235.54 34.45 o -3 5 2 2218.46 2201.66 63.85 o -2 5 2 2166.22 2203.35 59.89 o -1 5 2 1.68 1.56 7.83 o 0 5 2 1776.12 1695.36 55.85 o 1 5 2 2393.54 2438.67 51.60 o 2 5 2 221.50 214.36 23.34 o 3 5 2 313.93 275.28 19.65 o 4 5 2 368.92 385.87 25.03 o 5 5 2 129.81 156.66 23.51 o 6 5 2 64.33 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