#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2201635.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_2201635_Fobs loop_ _publ_author_name 'Rickard, Clifton E. F.' 'Brimble, Margaret A.' 'Pavia, Gabrielle' 'Stevenson, Ralph J.' _publ_section_title ; trans-2-(2-Naphthyl)-3-(phenylselenyl)tetrahydropyran ; _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o931 _journal_page_last o932 _journal_volume 58 _journal_year 2002 _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 8.1766 _cell_length_b 8.8854 _cell_length_c 23.0888 _exptl_crystal_F_000 752.00 _reflns_d_resolution_high 0.8005 _[local]_cod_data_source_file tk6070Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' gp1a in P2(1)2(1)2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 167.71 _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 14976.87 19007.99 732.39 o 4 0 0 7851.91 9666.44 375.25 o 6 0 0 2781.58 3199.91 128.47 o 8 0 0 14.62 38.19 19.35 o 10 0 0 892.68 837.06 62.25 o 1 1 0 8407.35 8526.56 274.31 o 2 1 0 12791.55 15325.44 491.32 o 3 1 0 571.92 590.03 22.32 o 4 1 0 3431.84 4103.93 134.42 o 5 1 0 5036.60 5694.21 185.52 o 6 1 0 127.22 125.74 10.42 o 7 1 0 3613.30 3601.70 136.66 o 8 1 0 90.20 85.32 11.66 o 9 1 0 1005.49 1025.55 50.35 o 10 1 0 10.05 -1.98 12.40 o 0 2 0 20593.01 19800.65 762.90 o 1 2 0 28125.89 28553.15 912.70 o 2 2 0 23551.68 25946.00 829.86 o 3 2 0 231.65 203.13 10.42 o 4 2 0 2763.60 3094.01 102.43 o 5 2 0 439.75 481.40 20.34 o 6 2 0 174.64 174.85 12.40 o 7 2 0 103.93 117.31 11.90 o 8 2 0 6.19 17.36 12.65 o 9 2 0 45.66 32.24 11.16 o 10 2 0 154.89 160.47 19.59 o 1 3 0 283.09 299.11 9.67 o 2 3 0 96.51 123.02 14.38 o 3 3 0 277.91 246.53 13.39 o 4 3 0 1552.34 1664.93 57.29 o 5 3 0 582.62 543.40 22.57 o 6 3 0 2628.25 2698.67 91.02 o 7 3 0 831.33 813.25 31.99 o 8 3 0 1471.32 1475.20 53.32 o 9 3 0 587.38 605.41 27.28 o 0 4 0 2190.33 1980.66 79.86 o 1 4 0 9809.35 9638.67 264.14 o 2 4 0 4230.14 4127.99 123.02 o 3 4 0 2463.31 2294.90 86.06 o 4 4 0 816.05 794.40 29.76 o 5 4 0 423.28 403.77 18.35 o 6 4 0 381.58 381.45 18.60 o 7 4 0 1.13 5.95 15.13 o 8 4 0 23.67 17.11 9.92 o 9 4 0 171.67 156.99 14.88 o 1 5 0 3.31 8.18 4.71 o 2 5 0 131.99 129.22 20.59 o 3 5 0 67.63 65.48 5.70 o 4 5 0 1867.30 1878.97 64.48 o 5 5 0 162.03 150.79 11.41 o 6 5 0 2025.42 2082.35 71.92 o 7 5 0 0.33 -0.99 8.43 o 8 5 0 1146.44 1150.30 53.57 o 9 5 0 66.83 72.92 13.39 o 0 6 0 22.37 17.61 7.69 o 1 6 0 4451.53 4497.04 125.25 o 2 6 0 62.09 69.69 6.94 o 3 6 0 705.97 646.33 19.10 o 4 6 0 117.93 126.74 7.94 o 5 6 0 876.29 828.38 32.24 o 6 6 0 11.07 3.72 8.18 o 7 6 0 9.32 1.74 8.18 o 8 6 0 13.70 12.40 10.42 o 1 7 0 289.23 281.00 12.15 o 2 7 0 644.70 601.69 20.59 o 3 7 0 487.69 467.76 15.13 o 4 7 0 967.63 945.44 26.79 o 5 7 0 698.42 687.75 21.08 o 6 7 0 845.53 870.29 34.23 o 7 7 0 178.45 166.92 14.38 o 0 8 0 408.52 417.16 34.23 o 1 8 0 747.33 749.01 28.77 o 2 8 0 302.15 294.89 15.38 o 3 8 0 2038.64 1925.35 66.47 o 4 8 0 326.36 323.66 17.11 o 5 8 0 28.95 44.89 11.41 o 6 8 0 1.08 14.63 13.14 o 7 8 0 10.71 27.78 19.84 o 1 9 0 423.01 434.52 25.79 o 2 9 0 71.78 61.01 11.90 o 3 9 0 336.41 328.87 21.83 o 4 9 0 63.17 82.09 13.64 o 5 9 0 229.84 243.30 20.09 o 0 10 0 365.81 385.42 33.98 o 1 10 0 45.02 39.93 10.91 o 2 10 0 440.24 454.61 26.79 o 3 10 0 9.66 8.93 10.91 o 4 10 0 388.39 407.24 25.79 o 1 11 0 9.82 42.66 16.87 o 1 0 1 35.00 47.87 3.72 o 2 0 1 2039.19 2399.31 61.76 o 3 0 1 295.39 320.93 11.90 o 4 0 1 2050.55 2105.66 60.27 o 5 0 1 202.98 228.92 10.42 o 6 0 1 4207.00 4502.00 148.07 o 7 0 1 35.26 33.23 9.42 o 8 0 1 1894.61 1980.16 87.80 o 9 0 1 2.00 9.42 16.37 o 10 0 1 1856.46 1853.18 84.33 o -10 1 1 21.00 15.63 13.14 o -9 1 1 239.15 235.12 21.58 o -8 1 1 24.88 14.14 11.16 o -7 1 1 90.96 95.49 12.65 o -6 1 1 46.88 43.65 8.43 o -5 1 1 1991.84 2119.05 71.92 o -4 1 1 35.01 32.49 11.66 o -3 1 1 6863.27 7934.30 256.20 o -2 1 1 4924.62 5734.64 187.50 o -1 1 1 9190.09 10105.93 288.69 o 0 1 1 15.06 45.64 3.22 o 1 1 1 8509.66 9247.05 297.37 o 2 1 1 4361.11 4649.57 148.07 o 3 1 1 7345.30 8273.33 237.60 o 4 1 1 7.28 -3.22 8.93 o 5 1 1 1841.67 1973.72 67.21 o 6 1 1 27.14 21.83 7.94 o 7 1 1 95.90 99.95 27.53 o 8 1 1 29.71 35.71 10.42 o 9 1 1 251.69 276.29 22.57 o 10 1 1 21.86 4.71 15.38 o -10 2 1 802.91 786.71 42.16 o -9 2 1 543.81 528.77 31.50 o -8 2 1 1379.31 1364.34 49.60 o -7 2 1 829.64 844.00 34.97 o -6 2 1 1581.03 1654.27 57.79 o -5 2 1 1050.76 1151.29 41.17 o -4 2 1 2809.84 3116.08 103.17 o -3 2 1 1227.24 1349.46 49.36 o -2 2 1 3494.61 3728.93 121.78 o -1 2 1 5437.80 5660.23 183.28 o 0 2 1 165.51 154.76 6.70 o 1 2 1 5150.64 5406.76 177.58 o 2 2 1 3098.66 3111.37 102.18 o 3 2 1 964.19 1014.64 31.75 o 4 2 1 2413.54 2476.20 82.84 o 5 2 1 934.89 983.39 39.68 o 6 2 1 1675.98 1675.85 58.53 o 7 2 1 797.19 791.67 31.00 o 8 2 1 1301.95 1312.26 48.12 o 9 2 1 529.74 527.28 25.05 o 10 2 1 759.52 759.43 63.24 o -9 3 1 88.37 79.12 12.15 o -8 3 1 69.89 63.99 14.63 o -7 3 1 85.04 86.06 15.38 o -6 3 1 248.27 239.09 22.32 o -5 3 1 1181.84 1238.10 44.15 o -4 3 1 1996.48 2063.50 69.69 o -3 3 1 4687.33 5054.08 164.68 o -2 3 1 4342.41 4205.86 137.15 o -1 3 1 1506.59 1446.68 36.95 o 0 3 1 4315.20 4126.00 114.34 o 1 3 1 1429.77 1317.96 33.98 o 2 3 1 4321.45 4345.75 141.62 o 3 3 1 5054.15 5455.62 177.58 o 4 3 1 1735.05 1761.91 60.27 o 5 3 1 1255.67 1296.63 45.88 o 6 3 1 242.37 232.14 14.63 o 7 3 1 96.68 88.79 12.15 o 8 3 1 72.45 71.43 13.64 o 9 3 1 69.59 73.91 12.40 o -9 4 1 1159.89 1142.61 43.90 o -8 4 1 122.45 130.70 13.14 o -7 4 1 1072.09 1104.67 42.66 o -6 4 1 338.95 309.77 19.84 o -5 4 1 2096.40 2079.12 70.93 o -4 4 1 530.05 508.68 21.08 o -3 4 1 1337.39 1362.11 47.37 o -2 4 1 954.42 965.28 26.04 o -1 4 1 1679.53 1609.63 41.17 o 0 4 1 0.37 -3.47 7.19 o 1 4 1 1562.30 1519.85 44.15 o 2 4 1 948.12 933.29 25.05 o 3 4 1 1448.28 1383.93 48.12 o 4 4 1 532.05 531.50 21.58 o 5 4 1 1919.61 1947.43 66.72 o 6 4 1 277.66 258.43 14.88 o 7 4 1 1148.05 1239.34 45.88 o 8 4 1 118.53 126.49 13.89 o 9 4 1 1112.12 1066.22 41.67 o -9 5 1 19.35 34.97 20.59 o -8 5 1 65.22 85.07 24.31 o -7 5 1 74.08 66.96 11.41 o -6 5 1 744.33 688.74 28.27 o -5 5 1 34.00 40.43 8.93 o -4 5 1 2134.52 2115.33 71.92 o -3 5 1 87.70 79.12 6.20 o -2 5 1 4920.56 5027.79 123.51 o -1 5 1 399.52 405.51 14.38 o 0 5 1 2963.37 2795.89 78.87 o 1 5 1 442.50 429.32 15.13 o 2 5 1 4477.50 4444.21 109.38 o 3 5 1 77.80 79.61 6.20 o 4 5 1 2033.01 2021.33 68.95 o 5 5 1 43.71 41.42 8.68 o 6 5 1 692.89 657.49 27.28 o 7 5 1 83.00 66.72 10.91 o 8 5 1 69.50 39.68 14.14 o 9 5 1 21.91 2.98 9.92 o -8 6 1 26.45 22.07 10.91 o -7 6 1 611.19 648.07 28.03 o -6 6 1 39.50 33.73 9.42 o -5 6 1 1819.10 1689.49 59.03 o -4 6 1 14.55 11.16 5.46 o -3 6 1 642.98 634.67 18.85 o -2 6 1 11.41 15.87 5.70 o -1 6 1 870.56 827.38 32.24 o 0 6 1 130.48 124.75 7.94 o 1 6 1 865.38 807.29 25.55 o 2 6 1 5.42 6.45 5.21 o 3 6 1 673.19 647.08 19.10 o 4 6 1 15.03 2.73 4.96 o 5 6 1 1908.23 1844.25 64.24 o 6 6 1 65.89 68.95 10.91 o 7 6 1 466.59 463.54 22.32 o 8 6 1 26.66 20.34 10.42 o -7 7 1 129.59 124.75 12.90 o -6 7 1 395.69 381.70 14.63 o -5 7 1 117.79 114.34 8.68 o -4 7 1 271.89 283.98 11.66 o -3 7 1 848.14 825.90 23.56 o -2 7 1 1045.53 1011.41 34.23 o -1 7 1 1061.27 1001.24 31.00 o 0 7 1 439.84 395.59 14.88 o 1 7 1 992.73 925.10 29.02 o 2 7 1 954.55 881.95 28.03 o 3 7 1 777.91 742.81 21.83 o 4 7 1 346.42 325.89 16.62 o 5 7 1 104.63 91.52 10.91 o 6 7 1 425.04 413.69 20.83 o 7 7 1 118.82 137.15 14.38 o -7 8 1 331.75 352.93 19.84 o -6 8 1 377.92 382.69 19.84 o -5 8 1 363.95 352.43 18.35 o -4 8 1 297.02 274.80 19.35 o -3 8 1 542.29 573.91 30.51 o -2 8 1 211.14 212.80 17.11 o -1 8 1 25.46 18.11 7.94 o 0 8 1 3.93 -6.20 6.94 o 1 8 1 25.08 21.83 8.18 o 2 8 1 286.78 282.99 15.38 o 3 8 1 527.29 517.86 22.32 o 4 8 1 385.88 359.87 18.11 o 5 8 1 363.20 387.40 19.84 o 6 8 1 414.22 422.37 26.04 o 7 8 1 336.45 365.33 24.80 o -5 9 1 280.33 265.38 20.83 o -4 9 1 62.89 70.44 16.87 o -3 9 1 302.39 340.53 25.30 o -2 9 1 2.04 1.24 9.92 o -1 9 1 628.33 647.08 48.36 o 0 9 1 3.63 -3.22 10.91 o 1 9 1 659.99 658.73 34.23 o 2 9 1 4.35 11.41 9.92 o 3 9 1 281.12 301.09 24.06 o 4 9 1 64.11 73.66 13.39 o 5 9 1 289.15 276.79 32.24 o -4 10 1 259.28 290.92 22.32 o -3 10 1 26.47 39.93 12.65 o -2 10 1 117.06 163.19 16.62 o -1 10 1 31.19 24.06 11.41 o 0 10 1 5.36 2.23 10.17 o 1 10 1 26.61 19.59 11.16 o 2 10 1 122.80 157.24 16.62 o 3 10 1 25.05 28.52 11.41 o 4 10 1 304.38 300.35 33.48 o -1 11 1 231.32 281.00 21.58 o 0 11 1 23.93 15.87 10.91 o 1 11 1 208.88 256.70 20.83 o 0 0 2 26742.96 22683.84 699.16 o 1 0 2 305.74 351.69 24.80 o 2 0 2 7204.83 8263.66 259.18 o 3 0 2 916.98 1046.38 32.49 o 4 0 2 3064.14 3414.69 112.60 o 5 0 2 507.78 562.75 22.57 o 6 0 2 427.07 464.04 23.81 o 7 0 2 264.11 278.27 15.63 o 8 0 2 2.42 6.20 11.41 o 9 0 2 35.49 18.35 14.38 o 10 0 2 219.70 217.26 21.33 o -10 1 2 88.92 85.57 20.59 o -9 1 2 1638.94 1634.92 74.65 o -8 1 2 291.64 274.55 20.34 o -7 1 2 3059.58 3205.61 136.41 o -6 1 2 1043.83 1114.59 40.43 o -5 1 2 4966.57 5342.77 148.31 o -4 1 2 1794.78 2175.85 56.30 o -3 1 2 4040.90 4498.77 104.91 o -2 1 2 12250.94 14006.74 350.45 o -1 1 2 5525.94 6173.88 177.33 o 0 1 2 383.64 371.53 16.37 o 1 1 2 6014.55 6234.39 179.07 o 2 1 2 11835.65 13306.83 345.74 o 3 1 2 3584.26 3970.74 132.94 o 4 1 2 1589.37 1843.26 63.74 o 5 1 2 5605.65 6227.70 202.63 o 6 1 2 869.25 914.68 34.23 o 7 1 2 3251.28 3280.76 109.62 o 8 1 2 302.79 301.09 17.61 o 9 1 2 1482.38 1525.55 56.05 o 10 1 2 120.27 116.07 23.56 o -10 2 2 191.99 216.02 21.83 o -9 2 2 73.89 72.92 16.12 o -8 2 2 134.61 137.15 13.89 o -7 2 2 44.39 35.71 9.18 o -6 2 2 633.35 619.05 22.07 o -5 2 2 1183.13 1360.62 41.67 o -4 2 2 3345.97 3693.21 121.53 o -3 2 2 526.72 498.76 24.55 o -2 2 2 12323.48 13714.07 439.98 o -1 2 2 16938.77 17561.06 423.12 o 0 2 2 24580.46 24215.09 604.17 o 1 2 2 18624.70 18973.26 607.39 o 2 2 2 12026.16 12591.06 404.27 o 3 2 2 648.17 615.33 20.34 o 4 2 2 3334.40 3374.76 122.77 o 5 2 2 1001.60 1116.57 48.36 o 6 2 2 612.40 633.43 25.79 o 7 2 2 48.88 42.41 9.92 o 8 2 2 122.16 125.00 13.39 o 9 2 2 80.46 69.94 11.90 o 10 2 2 174.32 156.50 19.10 o -9 3 2 778.89 772.57 32.49 o -8 3 2 945.98 968.50 42.41 o -7 3 2 1927.69 1965.53 65.72 o -6 3 2 1667.88 1754.22 61.26 o -5 3 2 1999.92 2057.79 70.19 o -4 3 2 3119.86 3325.90 109.87 o -3 3 2 3175.71 3448.92 113.59 o -2 3 2 147.43 132.44 19.59 o -1 3 2 1244.08 1232.15 31.99 o 0 3 2 42.35 39.68 4.46 o 1 3 2 1099.09 1061.51 27.78 o 2 3 2 80.21 53.32 11.90 o 3 3 2 3605.44 3753.98 123.02 o 4 3 2 2578.89 2570.44 76.14 o 5 3 2 1933.81 2018.85 68.95 o 6 3 2 1844.27 1884.93 75.89 o 7 3 2 1910.73 1870.54 78.62 o 8 3 2 924.05 953.13 37.20 o 9 3 2 686.69 661.71 29.02 o -9 4 2 130.82 165.92 15.13 o -8 4 2 10.07 16.87 10.42 o -7 4 2 102.98 93.50 12.15 o -6 4 2 25.86 11.16 8.18 o -5 4 2 1028.50 1012.90 55.06 o -4 4 2 392.10 408.98 18.11 o -3 4 2 3190.39 3119.55 103.17 o -2 4 2 1618.99 1685.52 43.15 o -1 4 2 9866.57 9765.90 236.36 o 0 4 2 2278.30 2159.73 61.26 o 1 4 2 9585.90 9570.46 262.40 o 2 4 2 1313.22 1355.41 35.22 o 3 4 2 3411.61 3328.13 109.87 o 4 4 2 482.94 481.15 20.09 o 5 4 2 996.34 982.39 36.46 o 6 4 2 43.35 36.71 10.17 o 7 4 2 108.37 93.50 13.39 o 8 4 2 18.31 11.90 9.18 o 9 4 2 127.92 143.60 19.35 o -9 5 2 103.49 100.20 16.12 o -8 5 2 1522.07 1533.49 48.61 o -7 5 2 99.39 98.96 11.66 o -6 5 2 2443.40 2373.02 81.10 o -5 5 2 23.24 24.31 8.18 o -4 5 2 3270.63 3336.57 110.86 o -3 5 2 71.64 75.40 6.20 o -2 5 2 106.24 96.23 16.87 o -1 5 2 71.09 65.23 5.95 o 0 5 2 1119.23 1180.81 35.22 o 1 5 2 50.19 48.86 5.70 o 2 5 2 141.43 130.95 12.65 o 3 5 2 59.49 64.73 5.95 o 4 5 2 3134.33 3253.98 108.14 o 5 5 2 25.81 21.58 9.92 o 6 5 2 2319.27 2304.57 78.87 o 7 5 2 89.26 79.86 11.66 o 8 5 2 1454.12 1443.70 63.99 o 9 5 2 88.13 67.46 11.90 o -8 6 2 47.74 47.12 11.16 o -7 6 2 25.60 42.16 23.07 o -6 6 2 81.03 88.05 11.16 o -5 6 2 785.32 758.93 30.01 o -4 6 2 405.99 405.26 13.89 o -3 6 2 2118.82 2149.56 54.81 o -2 6 2 16.62 19.59 5.95 o -1 6 2 5318.32 5214.55 144.59 o 0 6 2 1071.39 1109.38 33.48 o 1 6 2 5316.31 5182.55 143.85 o 2 6 2 5.90 8.68 5.21 o 3 6 2 2289.95 2145.84 54.56 o 4 6 2 474.02 479.66 15.38 o 5 6 2 725.73 674.61 27.28 o 6 6 2 77.83 75.65 10.91 o 7 6 2 42.31 34.23 13.14 o 8 6 2 54.85 68.70 16.12 o -7 7 2 196.22 179.32 15.63 o -6 7 2 607.81 594.25 19.35 o -5 7 2 186.99 192.96 10.42 o -4 7 2 769.07 763.89 22.57 o -3 7 2 192.84 189.24 9.67 o -2 7 2 717.23 721.23 23.81 o -1 7 2 119.36 122.52 8.93 o 0 7 2 168.46 159.97 9.18 o 1 7 2 91.31 84.82 9.18 o 2 7 2 566.08 568.70 23.31 o 3 7 2 172.56 147.57 11.66 o 4 7 2 638.15 644.10 26.29 o 5 7 2 191.93 182.29 13.39 o 6 7 2 563.43 584.08 26.04 o 7 7 2 256.69 240.58 19.35 o -7 8 2 83.20 100.69 15.87 o -6 8 2 74.90 79.12 14.63 o -5 8 2 98.72 102.68 26.29 o -4 8 2 288.07 290.18 26.04 o -3 8 2 712.20 704.12 28.03 o -2 8 2 483.28 483.88 21.33 o -1 8 2 529.15 487.85 21.08 o 0 8 2 1712.71 1666.67 62.75 o 1 8 2 563.60 531.00 22.32 o 2 8 2 682.50 669.15 27.03 o 3 8 2 698.17 701.14 28.03 o 4 8 2 248.74 242.81 14.88 o 5 8 2 104.11 111.86 12.15 o 6 8 2 89.25 84.08 14.14 o 7 8 2 71.03 83.83 15.13 o -5 9 2 287.18 327.63 22.82 o -4 9 2 5.59 1.24 10.17 o -3 9 2 296.95 307.79 21.08 o -2 9 2 350.08 362.10 23.31 o -1 9 2 2.80 26.29 11.16 o 0 9 2 17.03 15.63 11.41 o 1 9 2 7.58 33.23 11.41 o 2 9 2 361.92 345.74 22.07 o 3 9 2 291.24 293.90 16.37 o 4 9 2 13.10 6.20 10.91 o 5 9 2 254.68 271.83 20.34 o -4 10 2 304.69 309.28 22.32 o -3 10 2 129.80 134.92 29.51 o -2 10 2 493.71 580.36 32.24 o -1 10 2 59.82 66.22 14.14 o 0 10 2 321.31 348.96 23.07 o 1 10 2 55.66 51.09 17.61 o 2 10 2 494.69 529.76 29.76 o 3 10 2 132.21 131.94 23.56 o 4 10 2 378.22 369.30 35.71 o -1 11 2 50.96 77.63 24.55 o 0 11 2 7.16 5.46 9.92 o 1 11 2 61.60 64.98 22.07 o 1 0 3 485.65 494.54 27.03 o 2 0 3 4715.29 5188.75 205.85 o 3 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