#------------------------------------------------------------------------------ #$Date: 2016-04-02 23:53:41 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180929 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/09/2200955.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_2200955_Fobs loop_ _publ_author_name 'Light, Mark E.' 'Hursthouse, Michael B.' _publ_section_title ; [(2R,5S)-2,5-Bis(4-nitrophenyl)perhydrofuro[2,3-b]furan-3-yl]triisopropylsilane ; _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o252 _journal_page_last o253 _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 11.4829 _cell_length_b 14.5419 _cell_length_c 15.7595 _exptl_crystal_F_000 1096.00 _reflns_d_resolution_high 0.8403 _cod_data_source_file ob6109Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 01SOT096 P2(1)2(1)2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 182.53 _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' '-x, y+1/2, -z+1/2' '-x+1/2, -y, 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 0 169.05 154.69 9.28 o 4 0 0 227.91 188.64 9.28 o 6 0 0 2382.55 2674.82 78.76 o 8 0 0 152.96 152.47 14.42 o 10 0 0 191.21 177.19 31.94 o 12 0 0 297.79 357.52 56.67 o 2 1 0 16411.49 16422.50 391.99 o 3 1 0 11189.54 11210.81 224.91 o 4 1 0 2607.81 2909.40 60.33 o 5 1 0 435.86 415.61 11.34 o 6 1 0 2287.51 2342.49 48.69 o 7 1 0 173.55 185.45 9.27 o 8 1 0 583.66 685.67 22.68 o 9 1 0 115.41 103.01 10.30 o 10 1 0 91.39 67.98 10.30 o 11 1 0 412.93 394.69 22.67 o 12 1 0 192.57 198.82 25.75 o 13 1 0 1.14 -9.27 20.60 o 1 2 0 62.11 53.58 2.06 o 2 2 0 575.37 484.72 11.37 o 3 2 0 2940.30 2872.52 60.54 o 4 2 0 1295.38 1208.59 25.87 o 5 2 0 1530.36 1576.76 34.14 o 6 2 0 4195.40 4571.58 94.72 o 7 2 0 2609.53 2768.84 62.15 o 8 2 0 436.14 474.15 17.52 o 9 2 0 586.59 648.47 22.68 o 10 2 0 129.04 130.82 13.39 o 11 2 0 1.17 -9.27 12.36 o 12 2 0 57.67 75.19 20.60 o 13 2 0 36.13 36.05 21.63 o 1 3 0 82.85 84.49 3.09 o 2 3 0 0.58 5.15 2.06 o 3 3 0 335.27 314.55 8.25 o 4 3 0 1723.65 1668.80 34.18 o 5 3 0 36.04 28.84 5.15 o 6 3 0 2162.79 2229.13 50.73 o 7 3 0 1752.30 1880.46 44.45 o 8 3 0 74.28 87.55 9.27 o 9 3 0 309.28 321.50 15.46 o 10 3 0 305.47 308.08 18.55 o 11 3 0 1145.27 1200.81 48.49 o 12 3 0 72.60 72.10 18.54 o 13 3 0 271.10 222.53 34.00 o 0 4 0 4879.26 4831.80 150.80 o 1 4 0 299.94 275.37 7.22 o 2 4 0 24.95 41.20 3.09 o 3 4 0 6.99 9.27 3.09 o 4 4 0 121.61 116.42 6.18 o 5 4 0 524.03 510.51 14.44 o 6 4 0 398.71 387.60 12.37 o 7 4 0 156.55 128.78 10.30 o 8 4 0 854.91 889.18 27.85 o 9 4 0 380.53 357.60 17.52 o 10 4 0 322.72 300.88 22.67 o 11 4 0 583.41 583.41 32.98 o 12 4 0 701.64 886.54 61.85 o 13 4 0 0.88 7.21 20.60 o 1 5 0 3279.32 3137.89 66.74 o 2 5 0 564.42 494.30 12.38 o 3 5 0 44.10 46.35 6.18 o 4 5 0 1422.30 1594.43 35.16 o 5 5 0 15.81 30.90 5.15 o 6 5 0 2360.57 2448.44 51.76 o 7 5 0 125.79 104.04 9.27 o 8 5 0 164.35 163.80 13.39 o 9 5 0 21.61 18.54 8.24 o 10 5 0 0.97 3.09 11.33 o 11 5 0 19.32 46.35 17.51 o 12 5 0 372.00 407.01 35.03 o 13 5 0 334.87 327.64 39.15 o 0 6 0 218.71 221.59 9.28 o 1 6 0 3944.16 3938.48 78.23 o 2 6 0 8416.99 8837.01 243.98 o 3 6 0 275.16 280.35 9.28 o 4 6 0 1.01 3.09 4.12 o 5 6 0 865.40 942.16 24.77 o 6 6 0 193.95 207.09 12.36 o 7 6 0 0.36 1.03 6.18 o 8 6 0 121.97 100.95 10.30 o 9 6 0 686.60 673.26 30.93 o 10 6 0 8.23 37.08 14.42 o 11 6 0 281.60 243.15 24.73 o 12 6 0 76.89 85.49 21.63 o 1 7 0 4216.38 4109.85 82.32 o 2 7 0 1806.09 2021.13 42.43 o 3 7 0 580.90 673.50 20.63 o 4 7 0 802.84 816.16 21.67 o 5 7 0 516.52 497.98 15.47 o 6 7 0 1700.77 1794.90 46.50 o 7 7 0 556.75 528.86 22.68 o 8 7 0 83.61 77.25 9.27 o 9 7 0 0.35 4.12 9.27 o 10 7 0 838.02 853.78 34.03 o 11 7 0 0.14 -4.12 15.45 o 12 7 0 324.14 320.43 34.00 o 0 8 0 0.54 8.24 5.15 o 1 8 0 731.52 795.48 19.60 o 2 8 0 56.59 62.83 6.18 o 3 8 0 39.12 27.81 5.15 o 4 8 0 607.58 588.83 17.53 o 5 8 0 360.90 353.50 12.37 o 6 8 0 88.93 76.22 8.24 o 7 8 0 3270.34 3428.13 107.71 o 8 8 0 1750.68 1908.58 57.84 o 9 8 0 915.59 901.36 36.10 o 10 8 0 612.79 586.51 29.89 o 11 8 0 28.66 42.23 15.45 o 12 8 0 106.78 114.33 26.78 o 1 9 0 5.66 5.15 4.12 o 2 9 0 266.19 274.11 12.37 o 3 9 0 28.85 21.63 5.15 o 4 9 0 1242.17 1291.54 35.10 o 5 9 0 1210.46 1201.48 36.13 o 6 9 0 698.03 723.86 24.75 o 7 9 0 5.05 -3.09 7.21 o 8 9 0 215.43 184.41 14.42 o 9 9 0 181.18 174.10 16.48 o 10 9 0 17.39 15.45 17.51 o 11 9 0 2.19 4.12 39.14 o 0 10 0 10.46 23.69 12.36 o 1 10 0 488.75 481.43 13.40 o 2 10 0 33.98 25.75 5.15 o 3 10 0 323.96 329.77 12.37 o 4 10 0 60.35 60.77 6.18 o 5 10 0 12.99 13.39 7.21 o 6 10 0 122.03 119.49 11.33 o 7 10 0 0.40 -7.21 7.21 o 8 10 0 10.96 21.63 9.27 o 9 10 0 93.60 91.67 13.39 o 10 10 0 376.20 421.43 31.94 o 11 10 0 3.06 -10.30 16.48 o 1 11 0 1.36 3.09 5.15 o 2 11 0 57.37 64.89 8.24 o 3 11 0 257.33 255.53 11.33 o 4 11 0 930.98 1020.17 33.01 o 5 11 0 119.19 104.04 9.27 o 6 11 0 152.54 159.67 12.36 o 7 11 0 65.73 61.80 9.27 o 8 11 0 646.18 643.23 27.83 o 9 11 0 365.03 353.42 26.79 o 10 11 0 328.38 343.10 31.94 o 0 12 0 799.70 734.28 40.22 o 1 12 0 1512.67 1564.31 40.27 o 2 12 0 338.42 364.79 13.40 o 3 12 0 1122.03 1277.35 37.14 o 4 12 0 14.27 14.42 7.21 o 5 12 0 35.36 32.96 8.24 o 6 12 0 22.79 26.78 8.24 o 7 12 0 115.24 104.03 15.45 o 8 12 0 158.79 144.21 14.42 o 9 12 0 1102.46 1130.37 66.01 o 1 13 0 788.13 795.04 25.78 o 2 13 0 318.11 309.12 14.43 o 3 13 0 687.21 678.38 24.74 o 4 13 0 30.86 47.38 8.24 o 5 13 0 364.38 365.80 17.52 o 6 13 0 401.65 376.12 20.61 o 7 13 0 519.05 529.73 26.80 o 8 13 0 36.92 26.78 27.81 o 9 13 0 15.34 7.21 26.78 o 0 14 0 91.98 85.49 13.39 o 1 14 0 337.63 342.09 17.52 o 2 14 0 908.12 921.95 29.91 o 3 14 0 46.92 56.65 8.24 o 4 14 0 179.22 173.06 12.36 o 5 14 0 19.48 25.75 10.30 o 6 14 0 44.06 30.90 10.30 o 7 14 0 31.74 16.48 14.42 o 8 14 0 269.43 253.44 43.27 o 1 15 0 89.69 72.10 12.36 o 2 15 0 122.68 119.49 10.30 o 3 15 0 23.67 28.84 10.30 o 4 15 0 1.99 7.21 9.27 o 5 15 0 341.91 356.50 22.67 o 6 15 0 52.01 51.50 14.42 o 0 16 0 1.58 2.06 13.39 o 1 16 0 218.07 225.61 15.45 o 2 16 0 70.22 73.13 15.45 o 3 16 0 142.94 134.94 16.48 o 4 16 0 16.28 6.18 14.42 o 5 16 0 1.99 27.81 20.60 o 1 17 0 88.98 88.58 21.63 o 2 17 0 64.44 78.28 18.54 o 2 0 1 19306.31 19583.34 413.04 o 3 0 1 13698.70 13754.79 385.80 o 4 0 1 220.53 250.47 7.22 o 5 0 1 646.16 745.07 18.58 o 6 0 1 311.57 322.62 11.34 o 7 0 1 833.34 771.81 23.73 o 8 0 1 17.28 15.45 7.21 o 9 0 1 813.08 845.74 26.82 o 10 0 1 64.87 55.62 10.30 o 11 0 1 12.47 19.57 12.36 o 12 0 1 0.94 -3.09 16.48 o 13 0 1 64.86 60.77 20.60 o -13 1 1 678.40 731.86 57.72 o -12 1 1 92.12 63.86 22.66 o -11 1 1 523.38 573.06 26.80 o -10 1 1 183.37 194.71 15.45 o -9 1 1 243.98 222.55 13.39 o -8 1 1 295.28 333.88 14.43 o -7 1 1 1025.88 1030.20 26.84 o -6 1 1 680.63 658.23 17.54 o -5 1 1 9052.63 8980.60 170.38 o -4 1 1 8339.68 8427.96 160.36 o -3 1 1 6065.56 5931.59 115.56 o -2 1 1 6760.37 6402.42 125.98 o 2 1 1 6769.45 6367.25 130.30 o 3 1 1 6078.89 5859.86 115.56 o 4 1 1 8351.70 8538.78 164.62 o 5 1 1 9048.29 9033.40 178.85 o 6 1 1 677.76 686.08 18.57 o 7 1 1 1041.86 1012.69 25.81 o 8 1 1 294.16 327.69 14.43 o 9 1 1 241.47 250.37 15.45 o 10 1 1 180.73 193.67 14.42 o 11 1 1 524.94 523.59 27.83 o 12 1 1 91.50 82.40 24.72 o 13 1 1 678.47 731.86 51.54 o -13 2 1 182.79 197.78 28.84 o -12 2 1 26.14 48.41 22.66 o -11 2 1 369.11 414.24 24.73 o -10 2 1 182.67 157.62 14.42 o -9 2 1 194.55 211.20 14.42 o -8 2 1 346.59 327.73 15.46 o -7 2 1 604.04 592.97 18.56 o -6 2 1 3160.05 3231.69 65.40 o -5 2 1 99.72 75.20 5.15 o -4 2 1 1134.38 1118.88 23.78 o -3 2 1 2585.61 2474.41 52.09 o -2 2 1 1211.80 1147.17 23.86 o -1 2 1 13541.81 10488.83 570.06 o 0 2 1 649.57 593.55 19.68 o 1 2 1 13557.45 13409.60 307.16 o 2 2 1 1221.02 1163.83 25.93 o 3 2 1 2605.98 2535.07 55.22 o 4 2 1 1127.33 1158.15 26.89 o 5 2 1 99.96 87.57 6.18 o 6 2 1 3169.60 3213.09 65.40 o 7 2 1 599.04 557.91 16.50 o 8 2 1 343.67 295.78 14.43 o 9 2 1 200.71 195.75 15.45 o 10 2 1 183.24 164.83 14.42 o 11 2 1 359.28 329.74 22.67 o 12 2 1 26.10 6.18 17.51 o 13 2 1 180.71 210.14 29.87 o -13 3 1 128.70 184.38 29.87 o -12 3 1 214.59 232.82 28.85 o -11 3 1 427.06 434.88 24.73 o -10 3 1 900.51 899.35 37.13 o -9 3 1 21.30 21.63 8.24 o -8 3 1 642.39 656.85 23.72 o -7 3 1 1687.66 1791.27 44.45 o -6 3 1 580.61 573.43 19.60 o -5 3 1 2302.84 2334.40 46.65 o -4 3 1 1565.33 1680.24 34.16 o -3 3 1 431.13 437.43 11.35 o -2 3 1 2824.84 2757.47 66.82 o -1 3 1 2265.08 2103.60 49.04 o 0 3 1 688.74 675.43 17.58 o 1 3 1 2259.87 2072.23 44.87 o 2 3 1 2831.64 2668.80 52.21 o 3 3 1 414.80 380.66 10.32 o 4 3 1 1567.15 1685.42 38.31 o 5 3 1 2268.04 2361.12 58.04 o 6 3 1 576.59 571.36 15.47 o 7 3 1 1702.76 1803.73 43.41 o 8 3 1 644.48 684.69 22.69 o 9 3 1 21.18 16.48 9.27 o 10 3 1 899.39 915.85 38.16 o 11 3 1 433.97 454.47 26.79 o 12 3 1 216.26 224.58 28.85 o 13 3 1 127.07 147.30 29.87 o -13 4 1 374.72 483.25 43.28 o -12 4 1 197.58 196.76 29.87 o -11 4 1 116.56 96.83 14.42 o -10 4 1 221.77 247.26 15.45 o -9 4 1 455.91 462.78 19.58 o -8 4 1 42.17 45.32 8.24 o -7 4 1 268.72 265.86 15.46 o -6 4 1 109.23 118.47 8.24 o -5 4 1 225.08 213.31 8.24 o -4 4 1 164.34 174.14 7.21 o -3 4 1 5247.73 5305.69 123.78 o -2 4 1 1400.82 1348.63 30.04 o -1 4 1 1738.36 1642.31 35.30 o 0 4 1 7262.08 6955.16 136.38 o 1 4 1 1723.27 1632.86 33.22 o 2 4 1 1398.12 1340.33 27.97 o 3 4 1 5257.91 5285.94 111.19 o 4 4 1 167.12 165.90 7.21 o 5 4 1 224.14 215.37 9.27 o 6 4 1 110.72 103.01 8.24 o 7 4 1 264.51 244.22 12.37 o 8 4 1 40.78 42.23 8.24 o 9 4 1 455.97 465.87 21.64 o 10 4 1 220.25 214.29 16.48 o 11 4 1 123.40 107.13 19.57 o 12 4 1 199.48 219.42 25.75 o 13 4 1 370.81 435.85 44.31 o -13 5 1 28.05 -6.18 26.78 o -12 5 1 21.92 50.47 20.60 o -11 5 1 190.76 165.86 19.57 o -10 5 1 17.23 29.87 10.30 o -9 5 1 56.27 55.62 11.33 o -8 5 1 1001.97 1030.72 33.02 o -7 5 1 1682.98 1800.07 45.47 o -6 5 1 1871.86 1944.19 44.47 o -5 5 1 38.51 52.53 6.18 o -4 5 1 390.12 454.67 12.37 o -3 5 1 2634.81 2618.83 59.19 o -2 5 1 1392.77 1516.13 30.01 o -1 5 1 2308.97 2334.36 45.71 o 0 5 1 1704.30 1685.72 34.21 o 1 5 1 2297.42 2281.28 46.75 o 2 5 1 1398.98 1492.36 33.12 o 3 5 1 2606.71 2499.19 60.22 o 4 5 1 385.53 439.20 13.40 o 5 5 1 41.37 41.20 6.18 o 6 5 1 1877.59 1926.64 46.54 o 7 5 1 1677.05 1849.65 50.63 o 8 5 1 1005.86 1037.95 35.08 o 9 5 1 55.45 65.92 10.30 o 10 5 1 17.58 26.78 9.27 o 11 5 1 189.89 193.67 21.63 o 12 5 1 22.60 44.29 17.51 o 13 5 1 26.55 38.11 23.69 o -12 6 1 79.01 77.25 20.60 o -11 6 1 367.09 396.71 24.73 o -10 6 1 120.46 140.09 14.42 o -9 6 1 889.61 907.59 35.07 o -8 6 1 97.59 91.67 9.27 o -7 6 1 715.80 649.71 22.69 o -6 6 1 2013.03 2138.74 56.88 o -5 6 1 1191.33 1261.97 32.01 o -4 6 1 449.93 463.98 13.40 o -3 6 1 1169.54 1266.76 26.86 o -2 6 1 1195.83 1205.20 28.94 o -1 6 1 3127.95 3279.78 66.57 o 0 6 1 409.14 471.29 11.34 o 1 6 1 3167.76 3380.06 68.66 o 2 6 1 1191.15 1209.32 29.97 o 3 6 1 1154.54 1291.51 31.00 o 4 6 1 451.60 456.76 14.43 o 5 6 1 1194.14 1264.04 32.01 o 6 6 1 2006.48 2121.13 52.74 o 7 6 1 717.70 709.53 23.72 o 8 6 1 97.28 105.07 10.30 o 9 6 1 878.99 893.14 33.00 o 10 6 1 119.73 143.18 13.39 o 11 6 1 367.36 394.65 27.82 o 12 6 1 78.80 75.19 23.69 o -12 7 1 46.55 33.99 22.66 o -11 7 1 42.73 35.02 15.45 o -10 7 1 402.62 402.92 22.67 o -9 7 1 286.61 298.80 19.58 o -8 7 1 228.40 201.93 13.39 o -7 7 1 458.39 448.37 18.55 o -6 7 1 829.90 780.89 25.79 o -5 7 1 296.30 284.43 11.34 o -4 7 1 161.34 159.69 8.24 o -3 7 1 677.10 711.83 20.63 o -2 7 1 81.77 57.69 4.12 o -1 7 1 961.56 1001.67 20.65 o 0 7 1 7979.66 8635.34 167.42 o 1 7 1 969.03 1028.54 23.75 o 2 7 1 81.42 67.99 5.15 o 3 7 1 659.99 665.37 17.54 o 4 7 1 162.98 152.48 8.24 o 5 7 1 294.60 272.06 11.34 o 6 7 1 827.46 813.90 25.79 o 7 7 1 452.52 455.58 17.52 o 8 7 1 228.16 216.36 14.42 o 9 7 1 286.56 297.77 17.52 o 10 7 1 401.31 424.56 22.67 o 11 7 1 43.35 36.05 17.51 o 12 7 1 46.54 45.32 18.54 o -12 8 1 45.93 31.93 20.60 o -11 8 1 630.41 692.66 45.35 o -10 8 1 39.14 41.20 13.39 o -9 8 1 78.12 94.76 13.39 o -8 8 1 165.12 158.64 13.39 o -7 8 1 202.92 203.99 13.39 o -6 8 1 376.52 352.46 14.43 o -5 8 1 830.20 886.13 25.79 o -4 8 1 631.87 699.20 19.59 o -3 8 1 511.30 570.19 16.50 o -2 8 1 1266.56 1272.65 34.09 o -1 8 1 1423.23 1382.82 34.11 o 0 8 1 730.67 675.80 16.51 o 1 8 1 1418.45 1427.24 29.97 o 2 8 1 1269.64 1238.57 29.96 o 3 8 1 503.33 502.13 14.43 o 4 8 1 631.18 679.60 23.72 o 5 8 1 828.51 886.13 27.85 o 6 8 1 377.95 365.86 15.46 o 7 8 1 208.19 200.90 12.36 o 8 8 1 164.16 158.64 13.39 o 9 8 1 73.05 95.79 13.39 o 10 8 1 37.45 42.23 12.36 o 11 8 1 626.21 725.64 47.41 o 12 8 1 45.11 24.72 22.66 o -11 9 1 33.99 35.02 15.45 o -10 9 1 553.23 570.99 34.01 o -9 9 1 49.84 44.29 10.30 o -8 9 1 391.43 383.35 19.58 o -7 9 1 503.42 499.90 20.61 o -6 9 1 920.30 923.22 33.01 o -5 9 1 371.49 365.86 15.46 o -4 9 1 432.56 395.81 15.46 o -3 9 1 124.60 140.10 7.21 o -2 9 1 36.89 29.87 5.15 o -1 9 1 598.32 581.62 15.47 o 0 9 1 236.33 256.58 10.30 o 1 9 1 602.21 569.25 15.47 o 2 9 1 38.87 43.26 8.24 o 3 9 1 119.51 137.01 8.24 o 4 9 1 428.85 429.82 18.55 o 5 9 1 378.17 344.22 13.40 o 6 9 1 908.40 899.48 28.88 o 7 9 1 495.00 507.11 21.65 o 8 9 1 395.48 362.74 20.61 o 9 9 1 49.36 33.99 10.30 o 10 9 1 554.42 518.42 31.95 o 11 9 1 34.71 25.75 16.48 o -11 10 1 534.47 536.93 50.50 o -10 10 1 142.90 157.60 18.54 o -9 10 1 308.56 354.43 23.70 o -8 10 1 18.48 21.63 9.27 o -7 10 1 204.98 202.95 14.42 o -6 10 1 110.28 99.92 9.27 o -5 10 1 70.19 52.53 9.27 o -4 10 1 211.79 209.15 9.27 o -3 10 1 48.25 45.32 5.15 o -2 10 1 54.23 58.71 6.18 o -1 10 1 1045.92 1042.37 24.77 o 0 10 1 263.54 231.85 12.37 o 1 10 1 1043.57 1068.16 29.93 o 2 10 1 53.66 53.56 6.18 o 3 10 1 46.67 50.47 7.21 o 4 10 1 209.41 196.78 10.30 o 5 10 1 70.20 57.68 11.33 o 6 10 1 110.18 109.19 9.27 o 7 10 1 202.53 209.13 14.42 o 8 10 1 18.33 18.54 11.33 o 9 10 1 311.81 323.52 19.58 o 10 10 1 146.12 129.79 19.57 o 11 10 1 528.95 513.22 40.19 o -10 11 1 120.12 131.85 21.63 o -9 11 1 109.59 103.00 15.45 o -8 11 1 385.52 391.57 20.61 o -7 11 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