#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2217255.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_2217255_Fobs loop_ _publ_author_name 'Hua, Guoxiong' 'Li, Yang' 'Slawin, Alexandra M. Z.' 'Woollins, J. Derek' _publ_section_title ; 1,5,6-Triphenyl-8-oxa-7-selena-6-phosphabicyclo[3.2.1]octane-6-selone ; _journal_coeditor_code PV2051 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o184 _journal_volume 64 _journal_year 2008 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 84.949 _cell_angle_beta 75.677 _cell_angle_gamma 89.266 _cell_length_a 7.6802 _cell_length_b 9.0613 _cell_length_c 14.9070 _exptl_crystal_F_000 500.00 _reflns_d_resolution_high 0.7388 _[local]_cod_data_source_file pv2051Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' P-1 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 153.41 _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, -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 1 0 0 5184.08 4871.04 80.23 o 2 0 0 350.52 347.06 9.30 o 3 0 0 415.93 412.83 11.64 o 4 0 0 3341.07 3346.66 41.02 o 5 0 0 703.43 732.15 23.80 o 6 0 0 1232.94 1202.55 39.95 o 7 0 0 279.93 265.67 45.49 o 8 0 0 21.62 12.66 24.15 o 9 0 0 106.95 65.17 43.37 o -9 1 0 1903.04 1786.21 256.01 o -8 1 0 555.73 533.12 236.08 o -7 1 0 1283.78 1338.46 40.55 o -6 1 0 96.89 95.54 13.18 o -5 1 0 2920.84 2916.61 41.63 o -4 1 0 1.69 2.29 3.79 o -3 1 0 6049.79 6074.48 104.43 o -2 1 0 5630.20 5937.59 106.18 o -1 1 0 913.80 887.61 11.54 o 0 1 0 17.32 23.40 3.49 o 1 1 0 224.91 207.24 13.71 o 2 1 0 6125.78 6208.54 81.01 o 3 1 0 354.43 407.15 13.87 o 4 1 0 4639.25 4628.72 52.11 o 5 1 0 144.73 138.81 22.66 o 6 1 0 52.26 52.28 7.82 o 7 1 0 1718.44 1807.35 99.29 o 8 1 0 3739.27 4040.83 280.86 o -9 2 0 273.85 182.86 94.25 o -8 2 0 2135.85 2114.66 121.91 o -7 2 0 1443.31 1478.90 50.41 o -6 2 0 1686.61 1693.34 40.94 o -5 2 0 180.93 204.13 20.49 o -4 2 0 501.95 548.96 15.86 o -3 2 0 1158.06 1217.68 22.24 o -2 2 0 4005.39 4017.92 52.24 o -1 2 0 8633.31 8772.01 119.91 o 0 2 0 997.88 1043.73 25.83 o 1 2 0 13472.53 12619.50 547.19 o 2 2 0 1065.51 1042.68 54.86 o 3 2 0 103.90 112.28 15.22 o 4 2 0 1322.11 1402.71 38.00 o 5 2 0 4706.96 4559.09 106.28 o 6 2 0 3328.08 3328.24 103.20 o 7 2 0 245.11 187.08 72.91 o -8 3 0 185.47 154.26 55.33 o -7 3 0 559.16 486.55 55.72 o -6 3 0 501.84 476.90 36.57 o -5 3 0 656.31 649.96 24.05 o -4 3 0 7106.70 7162.83 83.40 o -3 3 0 519.38 402.34 20.09 o -2 3 0 861.14 868.75 19.18 o -1 3 0 1741.11 1888.90 29.36 o 0 3 0 7355.59 7898.23 285.39 o 1 3 0 6486.93 6237.29 149.92 o 2 3 0 12.85 14.00 5.57 o 3 3 0 1219.91 1168.64 36.99 o 4 3 0 46.90 41.94 7.65 o 5 3 0 110.42 102.70 14.24 o 6 3 0 1824.53 1989.90 76.01 o 7 3 0 2404.69 2488.60 110.19 o -8 4 0 204.12 191.30 64.47 o -7 4 0 1127.17 1170.37 58.07 o -6 4 0 2483.57 2489.44 54.74 o -5 4 0 1525.01 1472.40 41.91 o -4 4 0 130.08 116.73 14.67 o -3 4 0 6242.89 6185.96 89.76 o -2 4 0 12408.55 12565.82 106.58 o -1 4 0 290.03 278.22 23.66 o 0 4 0 27.89 37.87 9.75 o 1 4 0 479.98 406.52 29.33 o 2 4 0 4063.51 4079.71 179.25 o 3 4 0 927.22 1025.14 35.66 o 4 4 0 2552.57 2565.93 74.22 o 5 4 0 941.55 967.98 50.59 o 6 4 0 0.85 -2.31 11.81 o 7 4 0 5.52 4.69 11.96 o -8 5 0 93.57 81.12 33.06 o -7 5 0 516.35 467.57 99.31 o -6 5 0 11.57 6.76 9.72 o -5 5 0 2944.58 2878.62 71.65 o -4 5 0 1508.53 1477.57 48.36 o -3 5 0 74.59 79.41 11.33 o -2 5 0 68.94 85.37 9.61 o -1 5 0 2589.41 2786.78 67.73 o 0 5 0 1035.98 1034.11 56.10 o 1 5 0 3456.91 3399.19 79.07 o 2 5 0 3384.37 3217.79 68.76 o 3 5 0 3058.64 3305.33 90.47 o 4 5 0 504.25 455.73 88.00 o 5 5 0 2809.49 3309.31 234.83 o 6 5 0 2079.30 2324.56 93.68 o 7 5 0 485.94 396.21 146.06 o -7 6 0 927.28 1005.28 80.07 o -6 6 0 85.12 59.42 13.83 o -5 6 0 139.16 152.39 31.18 o -4 6 0 647.18 694.24 62.81 o -3 6 0 1297.56 1330.64 46.74 o -2 6 0 28.57 33.42 7.29 o -1 6 0 1199.39 1167.15 45.34 o 0 6 0 225.21 206.95 33.59 o 1 6 0 246.62 201.44 36.60 o 2 6 0 907.07 813.60 43.69 o 3 6 0 6123.25 5983.96 172.15 o 4 6 0 3497.97 3522.02 164.11 o 5 6 0 382.43 319.07 116.99 o 6 6 0 839.76 639.32 281.56 o 7 6 0 293.52 222.02 131.99 o -6 7 0 2966.86 3371.74 127.77 o -4 7 0 3.81 6.62 9.85 o -3 7 0 226.33 281.16 48.22 o -2 7 0 4585.71 4814.96 179.82 o -1 7 0 601.09 597.59 233.27 o 0 7 0 630.22 617.75 193.65 o 1 7 0 1573.23 1388.36 100.81 o 2 7 0 3.55 -14.77 29.54 o 3 7 0 31.99 22.51 19.93 o 4 7 0 543.14 617.05 173.96 o 5 7 0 429.84 379.09 144.42 o 6 7 0 210.45 129.88 70.10 o -6 8 0 40.84 36.10 38.92 o -5 8 0 1337.26 973.64 419.42 o -4 8 0 2835.08 3047.04 162.00 o -3 8 0 147.78 151.45 56.73 o -2 8 0 17.66 15.94 21.10 o -1 8 0 123.25 137.62 25.79 o 0 8 0 1571.23 1265.75 331.03 o 1 8 0 697.78 601.58 159.19 o 2 8 0 4409.43 4474.32 174.19 o 3 8 0 449.14 389.41 128.94 o 4 8 0 29.10 6.10 16.41 o 5 8 0 100.52 38.45 24.38 o 6 8 0 273.76 157.78 111.13 o -6 9 0 112.20 58.38 43.37 o -5 9 0 277.82 197.63 86.74 o -4 9 0 0.60 -10.78 37.98 o -3 9 0 462.21 327.05 117.92 o -2 9 0 45.61 51.34 19.93 o -1 9 0 2230.23 2316.99 141.84 o 0 9 0 3334.82 3347.36 170.20 o 1 9 0 355.15 252.73 80.88 o 2 9 0 55.35 71.97 36.10 o 3 9 0 1374.11 1340.77 102.69 o 4 9 0 2076.41 2151.47 131.05 o 5 9 0 365.95 186.62 119.80 o 6 9 0 10.25 2.34 18.99 o -5 10 0 374.86 173.96 108.08 o -4 10 0 48.93 0.00 37.75 o -3 10 0 752.02 578.13 229.05 o -2 10 0 70.82 23.44 35.40 o -1 10 0 11.93 8.67 29.31 o 0 10 0 1067.63 943.63 381.20 o 1 10 0 1624.42 1449.08 257.89 o 2 10 0 404.43 330.09 125.66 o 3 10 0 2.41 8.67 23.91 o 4 10 0 42.87 46.65 24.62 o -4 -10 1 1002.72 530.54 325.64 o -3 -10 1 145.59 122.14 57.67 o -2 -10 1 125.61 120.74 54.86 o -1 -10 1 147.52 126.36 66.58 o 0 -10 1 3.07 13.36 24.15 o 1 -10 1 146.47 118.63 54.62 o 2 -10 1 238.83 225.77 120.50 o 3 -10 1 367.14 284.38 133.16 o 4 -10 1 4.03 26.02 18.29 o -6 -9 1 922.59 459.04 339.00 o -5 -9 1 91.58 31.42 22.27 o -4 -9 1 472.22 309.46 188.49 o -3 -9 1 215.39 174.89 61.66 o -2 -9 1 139.18 107.61 43.84 o -1 -9 1 651.15 485.29 169.50 o 0 -9 1 3413.40 3223.81 162.70 o 1 -9 1 1634.47 1626.09 224.13 o 2 -9 1 12.74 15.00 17.82 o 3 -9 1 377.97 397.38 120.97 o 4 -9 1 556.75 499.83 203.96 o 5 -9 1 156.11 134.57 57.91 o 6 -9 1 310.70 200.45 129.65 o -6 -8 1 39.51 4.45 27.66 o -5 -8 1 89.44 91.43 50.40 o -4 -8 1 2.98 -2.11 15.00 o -3 -8 1 1355.29 1350.85 98.93 o -2 -8 1 1344.69 1045.84 371.12 o -1 -8 1 2006.95 1669.69 403.71 o 0 -8 1 80.56 94.25 30.95 o 1 -8 1 1167.84 1335.85 113.47 o 2 -8 1 4794.55 5783.67 225.30 o 3 -8 1 807.17 938.81 240.54 o 4 -8 1 27.58 14.68 19.46 o 5 -8 1 9.88 11.83 40.44 o 6 -8 1 87.98 55.44 50.29 o 7 -8 1 312.67 217.09 109.72 o -6 -7 1 410.21 253.20 126.13 o -5 -7 1 577.01 429.50 114.17 o -4 -7 1 94.37 57.67 28.37 o -3 -7 1 331.44 281.10 92.14 o -2 -7 1 549.12 568.76 143.95 o -1 -7 1 2090.97 2025.58 187.55 o 0 -7 1 772.89 734.27 69.39 o 1 -7 1 165.43 237.02 72.68 o 2 -7 1 21.89 13.81 50.64 o 3 -7 1 72.56 98.37 31.18 o 4 -7 1 243.11 273.11 55.73 o 5 -7 1 1974.88 2226.06 104.66 o 6 -7 1 1638.35 1715.27 71.73 o 7 -7 1 84.00 97.05 30.91 o -6 -6 1 2020.27 2268.46 116.05 o -5 -6 1 156.49 164.11 54.86 o -4 -6 1 118.93 168.56 37.28 o -3 -6 1 674.63 577.63 119.33 o -2 -6 1 4.62 2.44 9.57 o -1 -6 1 90.58 75.15 12.97 o 0 -6 1 2064.11 2124.30 61.69 o 1 -6 1 2888.02 2923.45 101.96 o 2 -6 1 200.48 213.00 35.76 o 3 -6 1 4227.57 4311.61 151.80 o 4 -6 1 423.91 421.53 81.27 o 5 -6 1 218.55 162.25 30.88 o 6 -6 1 921.31 942.29 100.72 o 7 -6 1 2835.30 3060.36 75.30 o -6 -5 1 2159.93 2405.31 269.54 o -5 -5 1 231.24 199.17 32.60 o -4 -5 1 494.87 466.05 69.98 o -3 -5 1 3458.47 3261.26 78.10 o -2 -5 1 12974.43 12296.19 141.70 o -1 -5 1 2520.80 2378.83 72.09 o 0 -5 1 1.42 0.09 5.99 o 1 -5 1 196.26 227.18 24.26 o 2 -5 1 2869.07 2938.33 65.02 o 3 -5 1 74.90 58.45 7.87 o 4 -5 1 965.33 997.15 44.08 o 5 -5 1 518.58 501.52 73.23 o 6 -5 1 169.57 169.01 19.73 o 7 -5 1 11.08 17.98 7.85 o 8 -5 1 358.71 280.63 124.72 o -7 -4 1 990.85 985.36 58.14 o -6 -4 1 17.75 15.24 8.36 o -5 -4 1 3133.76 3331.01 92.85 o -4 -4 1 4593.71 4625.63 137.05 o -3 -4 1 2206.43 2033.63 56.67 o -2 -4 1 899.14 856.22 31.49 o -1 -4 1 6540.47 6343.24 126.64 o 0 -4 1 4120.51 4608.79 142.20 o 1 -4 1 1040.24 978.10 24.72 o 2 -4 1 2510.97 2437.04 38.75 o 3 -4 1 7.62 5.94 4.68 o 4 -4 1 45.64 37.83 9.33 o 5 -4 1 489.00 471.98 75.81 o 6 -4 1 3268.39 3381.80 70.79 o 7 -4 1 13.38 13.24 8.69 o 8 -4 1 109.31 91.20 43.14 o -7 -3 1 758.03 709.42 97.53 o -6 -3 1 117.18 90.67 25.27 o -5 -3 1 257.41 283.97 39.68 o -4 -3 1 1557.90 1597.83 45.18 o -3 -3 1 4292.35 4248.84 71.47 o -2 -3 1 628.73 588.59 23.03 o -1 -3 1 5892.06 6079.63 111.49 o 0 -3 1 0.15 4.77 4.13 o 1 -3 1 486.46 513.24 15.17 o 2 -3 1 3244.36 3490.22 69.71 o 3 -3 1 5176.10 5002.59 58.82 o 4 -3 1 5230.81 5173.37 70.11 o 5 -3 1 1153.58 1106.48 34.64 o 6 -3 1 1734.82 1777.47 45.82 o 7 -3 1 4428.42 4580.78 91.74 o 8 -3 1 796.53 793.12 242.65 o 9 -3 1 160.06 121.21 36.34 o -7 -2 1 271.60 206.54 71.97 o -6 -2 1 2666.53 2913.15 81.61 o -5 -2 1 4122.41 4332.51 97.80 o -4 -2 1 166.57 177.17 27.84 o -3 -2 1 1.85 4.35 5.03 o -1 -2 1 168.81 180.46 14.27 o 0 -2 1 4481.78 4539.03 84.06 o 1 -2 1 4961.30 5163.42 64.63 o 2 -2 1 283.11 295.90 15.17 o 3 -2 1 0.18 -0.60 6.10 o 4 -2 1 6301.61 6387.20 88.91 o 5 -2 1 7882.48 7859.23 79.47 o 6 -2 1 95.85 92.76 11.12 o 7 -2 1 205.67 195.99 27.46 o 8 -2 1 203.84 235.61 81.12 o 9 -2 1 145.16 60.02 42.20 o -7 -1 1 217.31 187.13 43.83 o -6 -1 1 391.76 372.44 28.99 o -5 -1 1 4176.69 4189.21 51.85 o -4 -1 1 8676.60 8319.87 124.56 o -3 -1 1 2749.40 2692.71 74.67 o -2 -1 1 973.24 967.12 26.59 o -1 -1 1 8030.16 7632.32 125.07 o 0 -1 1 2496.88 2524.32 31.76 o 1 -1 1 1512.28 1611.69 22.58 o 2 -1 1 10720.63 10749.91 172.40 o 3 -1 1 2928.00 3057.97 63.00 o 4 -1 1 0.89 4.23 3.93 o 5 -1 1 387.25 379.68 21.64 o 6 -1 1 204.84 188.79 24.06 o 7 -1 1 513.87 429.34 61.80 o 8 -1 1 3973.97 3892.43 152.86 o 9 -1 1 1862.12 2033.55 121.68 o -9 0 1 177.91 155.90 65.64 o -8 0 1 454.79 286.72 110.89 o -7 0 1 3785.66 4000.67 53.16 o -6 0 1 2047.16 2068.31 38.38 o -5 0 1 68.63 60.50 9.17 o -4 0 1 247.77 284.56 15.76 o -3 0 1 2614.24 2615.44 47.92 o -2 0 1 2932.01 2928.05 38.03 o -1 0 1 355.69 328.22 12.18 o 1 0 1 2168.27 2106.52 38.70 o 2 0 1 499.91 496.28 11.30 o 3 0 1 7219.41 7116.34 106.93 o 4 0 1 6022.23 6061.08 64.89 o 5 0 1 149.98 154.55 23.73 o 6 0 1 114.62 117.42 18.85 o 7 0 1 67.27 69.50 9.47 o 8 0 1 35.10 20.40 16.65 o 9 0 1 71.76 101.04 45.01 o -9 1 1 422.58 289.77 140.20 o -8 1 1 2.91 -25.55 31.88 o -7 1 1 30.19 28.05 6.99 o -6 1 1 891.58 859.42 19.17 o -5 1 1 3406.79 3524.74 36.89 o -4 1 1 166.25 179.01 7.67 o -3 1 1 3504.39 3594.25 56.14 o -2 1 1 445.12 441.59 9.78 o -1 1 1 3969.75 4046.20 55.07 o 1 1 1 6692.50 6583.71 110.56 o 3 1 1 2547.73 2636.89 51.30 o 4 1 1 502.52 502.97 18.34 o 5 1 1 2217.14 2132.91 39.53 o 6 1 1 561.89 563.23 30.05 o 7 1 1 504.16 479.03 52.66 o 8 1 1 357.21 313.68 179.58 o -8 2 1 1969.46 2226.49 222.72 o -7 2 1 1384.28 1430.30 37.16 o -6 2 1 468.13 484.99 24.17 o -5 2 1 1040.15 1053.76 36.57 o -4 2 1 2160.54 2152.09 44.55 o -3 2 1 1731.35 1730.12 38.67 o -2 2 1 1459.72 1485.46 19.77 o -1 2 1 4844.70 4983.09 90.17 o 0 2 1 35.08 36.86 8.03 o 1 2 1 1311.55 1232.62 33.22 o 2 2 1 12351.88 11968.71 203.21 o 3 2 1 6757.67 6704.48 125.99 o 4 2 1 1706.70 1782.66 44.53 o 5 2 1 703.84 615.08 34.40 o 6 2 1 225.36 142.17 27.94 o 7 2 1 3.44 5.96 5.01 o -8 3 1 31.51 49.00 25.32 o -7 3 1 2904.25 2812.67 62.59 o -6 3 1 5446.09 5707.95 108.52 o -5 3 1 62.66 56.76 8.04 o -4 3 1 1559.31 1538.72 31.30 o -3 3 1 596.82 606.42 18.94 o -2 3 1 1416.30 1475.24 26.50 o -1 3 1 2178.49 2221.01 44.80 o 0 3 1 9844.37 9849.08 145.46 o 1 3 1 343.47 254.73 52.36 o 2 3 1 2198.35 2083.49 150.28 o 3 3 1 1050.87 1085.96 36.15 o 4 3 1 549.05 480.63 35.75 o 5 3 1 61.38 31.87 25.67 o 6 3 1 2671.16 2842.10 84.81 o 7 3 1 1848.78 2052.77 131.76 o -8 4 1 118.80 60.95 26.26 o -7 4 1 346.20 313.11 65.55 o -6 4 1 20.99 21.10 6.34 o -5 4 1 1638.17 1647.64 51.95 o -4 4 1 316.48 353.19 55.70 o -3 4 1 4000.08 3907.83 55.63 o -2 4 1 12986.59 14408.82 119.36 o -1 4 1 960.08 953.39 32.53 o 0 4 1 593.41 579.85 30.74 o 2 4 1 5372.37 5035.55 116.50 o 3 4 1 382.76 443.09 104.28 o 4 4 1 395.06 361.87 68.23 o 5 4 1 16.62 4.87 8.60 o 6 4 1 237.99 209.98 43.92 o 7 4 1 729.66 756.54 72.44 o -7 5 1 1164.08 978.56 315.32 o -6 5 1 158.12 141.85 23.88 o -5 5 1 2357.56 2454.22 144.08 o -4 5 1 31.07 42.20 12.71 o -3 5 1 171.79 181.60 25.56 o -2 5 1 2560.86 2656.06 94.92 o -1 5 1 7705.04 7817.49 139.10 o 0 5 1 1442.34 1400.84 43.21 o 1 5 1 283.48 274.10 51.50 o 2 5 1 2071.02 2100.00 101.47 o 3 5 1 3458.29 3856.39 267.50 o 4 5 1 3.63 -3.45 14.41 o 5 5 1 662.52 600.29 110.93 o 6 5 1 1530.79 1749.40 92.84 o 7 5 1 1.72 -12.19 20.63 o -7 6 1 577.98 414.49 139.73 o -6 6 1 834.13 962.01 66.55 o -5 6 1 0.17 4.17 7.18 o -4 6 1 2210.45 2204.35 71.92 o -3 6 1 1897.49 2031.78 164.03 o -2 6 1 13.29 6.68 6.03 o -1 6 1 223.67 233.04 35.64 o 0 6 1 1312.77 1237.05 44.13 o 1 6 1 696.49 649.51 69.71 o 2 6 1 590.21 546.49 103.69 o 3 6 1 2551.20 2650.47 88.50 o 4 6 1 245.43 214.75 60.72 o 5 6 1 5.28 -1.41 23.44 o 6 6 1 3898.78 4324.98 398.32 o 7 6 1 2709.54 3242.09 141.60 o -6 7 1 608.89 456.29 146.05 o -5 7 1 13.63 15.47 22.98 o -4 7 1 26.03 24.85 26.49 o -3 7 1 321.08 343.69 103.15 o -2 7 1 4511.72 4360.85 155.90 o -1 7 1 6.05 12.43 12.66 o 0 7 1 28.42 33.53 18.29 o 1 7 1 166.89 192.95 49.70 o 2 7 1 206.78 188.02 75.49 o 3 7 1 594.68 599.94 214.28 o 4 7 1 3695.51 2546.04 563.36 o 5 7 1 1525.77 1624.45 105.73 o 6 7 1 577.65 440.52 143.24 o 7 7 1 25.53 21.33 28.60 o -6 8 1 484.08 326.34 143.24 o -5 8 1 1812.26 1855.37 125.43 o -4 8 1 1295.45 1538.41 107.37 o -3 8 1 220.99 203.96 55.56 o -2 8 1 541.74 431.37 118.63 o -1 8 1 1382.58 1451.43 99.17 o 0 8 1 1598.54 1645.55 306.42 o 1 8 1 24.45 26.02 12.66 o 2 8 1 812.50 782.33 273.12 o 3 8 1 9.56 16.18 19.22 o 4 8 1 54.77 47.59 18.29 o 5 8 1 472.22 416.13 141.84 o 6 8 1 512.12 369.71 171.85 o 7 8 1 11.87 16.65 11.49 o -6 9 1 1.03 12.19 25.09 o -5 9 1 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