#------------------------------------------------------------------------------ #$Date: 2010-01-22 14:33:52 +0200 (Fri, 22 Jan 2010) $ #$Revision: 960 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2017432.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_2017432_Fobs loop_ _publ_author_name 'Goodreid, Jordan D.' 'Jennings, Michael C.' 'Tam, William' _publ_section_title ; Asymmetric ruthenium-catalysed [2+2] cycloadditions between bicyclic alkenes and chiral aryl-substituted acetylenic acyl camphorsultam alkynes ; _journal_coeditor_code GA3134 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o649 _journal_page_last o652 _journal_volume 65 _journal_year 2009 _space_group_IT_number 154 _symmetry_space_group_name_Hall 'P 32 2"' _symmetry_space_group_name_H-M 'P 32 2 1' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _cell_length_a 12.0797 _cell_length_b 12.0797 _cell_length_c 28.3257 _exptl_crystal_F_000 1536.00 _reflns_d_resolution_high 0.8401 _[local]_cod_data_source_file ga3134VIsup2.hkl _[local]_cod_data_source_block VI #BEGIN Tags that were not found in dictionaries: _shelx_title ' 08141 in P3(2)21' _shelx_refln_list_code 4 _shelx_f_calc_maximum 315.80 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z+2/3' '-x+y, -x, z+1/3' 'y, x, -z' 'x-y, -y, -z+1/3' '-x, -x+y, -z+2/3' 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 1 0 10651.28 10045.95 138.67 o -1 2 0 10452.61 9830.24 126.34 o 0 2 0 36110.62 33542.25 510.00 o 1 2 0 4001.23 3695.85 39.04 o 2 2 0 1067.37 1035.41 21.57 o -1 3 0 4037.21 3744.12 39.22 o 0 3 0 4368.29 3972.15 43.58 o 1 3 0 187.00 161.91 6.54 o 2 3 0 4310.85 4125.28 70.88 o 3 3 0 961.20 1026.17 33.90 o -2 4 0 1146.16 1093.96 21.57 o -1 4 0 202.08 204.27 7.70 o 0 4 0 12980.00 12514.96 146.49 o 1 4 0 3642.58 3579.66 50.89 o 2 4 0 186.79 181.13 23.11 o 3 4 0 271.10 232.35 44.68 o 4 4 0 401.83 434.50 24.65 o -2 5 0 4296.88 3988.66 101.69 o -1 5 0 3652.57 3573.79 46.51 o 0 5 0 6554.17 6610.19 84.98 o 1 5 0 3008.87 2963.42 52.41 o 2 5 0 578.01 558.35 36.98 o 3 5 0 1542.81 1428.33 30.51 o 4 5 0 372.16 369.79 15.25 o 5 5 0 2153.83 2160.19 89.37 o -3 6 0 986.55 1201.82 33.90 o -2 6 0 175.68 143.43 15.41 o -1 6 0 2992.86 2880.07 45.60 o 0 6 0 1806.19 1771.68 34.66 o 1 6 0 564.72 545.62 40.06 o 2 6 0 633.94 635.54 21.57 o 3 6 0 656.12 703.56 64.71 o 4 6 0 649.73 658.32 31.82 o 5 6 0 733.17 720.02 45.60 o 6 6 0 99.91 58.55 49.31 o -3 7 0 276.18 276.49 35.44 o -2 7 0 597.76 574.59 19.25 o -1 7 0 593.30 568.37 18.43 o 0 7 0 505.61 430.93 16.23 o 1 7 0 939.29 950.84 61.63 o 2 7 0 18.46 3.79 14.04 o 3 7 0 260.48 221.89 21.75 o 4 7 0 250.09 257.75 31.09 o 5 7 0 485.59 539.71 49.92 o 6 7 0 230.82 113.71 42.93 o 7 7 0 95.05 49.31 58.55 o -4 8 0 432.27 471.48 24.65 o -3 8 0 1500.07 1457.36 67.79 o -2 8 0 649.26 638.98 21.47 o -1 8 0 931.87 912.25 49.31 o 0 8 0 2365.11 2497.42 180.27 o 1 8 0 28.84 46.22 15.25 o 2 8 0 1015.21 925.92 34.49 o 3 8 0 751.32 828.53 53.93 o 4 8 0 493.83 373.73 49.31 o 5 8 0 1205.76 1314.91 82.05 o 6 8 0 133.83 53.64 77.04 o -4 9 0 365.14 407.23 20.61 o -3 9 0 655.87 725.57 46.22 o -2 9 0 19.80 4.52 16.23 o -1 9 0 27.20 33.51 17.03 o 0 9 0 216.05 227.85 50.85 o 1 9 0 521.81 619.97 37.71 o 2 9 0 457.84 511.97 51.75 o 3 9 0 6.50 3.39 42.93 o 4 9 0 258.34 266.75 45.60 o 5 9 0 481.85 594.74 120.18 o -5 10 0 2155.70 2280.37 73.96 o -4 10 0 643.54 657.89 66.25 o -3 10 0 243.75 244.35 28.92 o -2 10 0 994.14 944.04 63.17 o -1 10 0 512.08 520.36 38.09 o 0 10 0 916.78 949.31 73.96 o 1 10 0 66.53 68.76 38.09 o 2 10 0 27.36 35.48 40.27 o 3 10 0 766.16 723.55 67.79 o -5 11 0 731.33 834.88 86.28 o -4 11 0 251.30 271.58 30.82 o -3 11 0 749.67 788.60 42.11 o -2 11 0 467.00 604.52 51.75 o -1 11 0 67.96 64.71 29.58 o 0 11 0 90.33 74.96 58.55 o 1 11 0 514.86 496.65 53.09 o 2 11 0 8.55 -14.98 60.09 o -6 12 0 113.83 89.37 58.55 o -5 12 0 487.56 470.47 77.04 o -4 12 0 502.95 421.26 69.34 o -3 12 0 6.73 -26.44 41.23 o -2 12 0 27.95 -14.14 35.34 o -1 12 0 527.97 373.37 92.45 o 0 12 0 335.67 216.69 47.94 o -6 13 0 226.54 274.33 78.58 o -5 13 0 1217.62 1367.85 137.13 o -4 13 0 257.22 239.62 60.09 o -3 13 0 779.11 716.24 56.98 o -2 13 0 9.03 32.22 47.35 o -7 14 0 88.12 135.59 77.04 o -6 14 0 132.08 153.96 58.35 o -5 14 0 486.44 575.17 114.02 o 1 1 1 22514.81 20966.60 183.84 o -3 2 1 2817.31 2574.89 35.44 o -2 2 1 3641.47 3479.47 36.85 o -1 2 1 22369.64 20707.54 206.14 o 0 2 1 175.12 225.00 6.54 o 1 2 1 6762.14 6502.50 71.51 o 2 2 1 1475.95 1556.20 21.79 o -5 3 1 2031.77 1934.24 33.06 o -4 3 1 138.37 126.94 13.87 o -3 3 1 1383.49 1374.49 17.43 o -2 3 1 2808.39 2565.08 28.88 o -1 3 1 6786.43 6486.04 112.48 o 0 3 1 2074.13 2158.76 35.44 o 1 3 1 2005.94 1861.35 26.19 o 2 3 1 2100.09 2018.00 29.36 o 3 3 1 2278.91 2330.00 34.86 o -7 4 1 1980.76 2007.40 35.90 o -6 4 1 2043.97 2059.92 90.91 o -5 4 1 1210.71 1390.01 46.22 o -4 4 1 7578.92 7297.05 82.03 o -3 4 1 133.20 132.59 9.24 o -2 4 1 1537.00 1581.59 21.40 o -1 4 1 1996.73 1839.38 53.93 o 0 4 1 441.78 472.14 14.79 o 1 4 1 418.77 408.36 10.90 o 2 4 1 3045.67 3055.51 45.60 o 3 4 1 1884.10 1928.03 37.71 o 4 4 1 987.30 974.89 50.85 o -9 5 1 386.14 355.51 23.11 o -8 5 1 934.73 905.79 26.19 o -7 5 1 311.51 288.63 12.54 o -6 5 1 1041.26 1048.79 30.82 o -5 5 1 1465.04 1518.74 27.73 o -4 5 1 1292.93 1462.63 27.73 o -3 5 1 2013.66 1878.21 32.47 o -2 5 1 2108.76 1948.47 106.31 o -1 5 1 447.10 436.37 46.22 o 0 5 1 4.28 30.13 9.63 o 1 5 1 25.40 41.14 7.40 o 2 5 1 953.16 912.94 57.01 o 3 5 1 2565.53 2565.62 45.76 o 4 5 1 941.14 889.86 26.65 o 5 5 1 548.37 450.01 32.36 o -11 6 1 274.91 333.62 41.02 o -10 6 1 794.00 726.57 35.51 o -9 6 1 473.62 466.33 19.94 o -8 6 1 447.50 453.15 63.17 o -7 6 1 268.27 289.23 14.04 o -6 6 1 83.81 83.32 10.90 o -5 6 1 1063.86 1082.71 20.61 o -4 6 1 2004.30 2003.71 31.54 o -3 6 1 2327.52 2325.26 112.48 o -2 6 1 3066.00 3091.69 46.51 o -1 6 1 25.57 32.99 18.49 o 0 6 1 4024.22 3900.98 57.47 o 1 6 1 397.99 389.63 24.65 o 2 6 1 991.50 1060.41 44.68 o 3 6 1 3672.91 3882.37 64.94 o 4 6 1 238.62 257.03 27.17 o 5 6 1 979.04 956.32 73.96 o 6 6 1 76.21 56.92 36.85 o -13 7 1 66.93 60.90 45.60 o -12 7 1 29.05 -27.73 36.98 o -11 7 1 177.23 193.16 30.27 o -10 7 1 993.82 929.23 42.13 o -9 7 1 812.71 792.63 33.30 o -8 7 1 1037.51 971.99 104.77 o -7 7 1 76.86 59.61 11.84 o -6 7 1 284.38 288.21 21.57 o -5 7 1 330.07 337.14 18.49 o -4 7 1 2011.44 2075.95 35.90 o -3 7 1 1897.06 1975.36 46.22 o -2 7 1 924.92 943.80 55.47 o -1 7 1 407.86 376.41 17.03 o 0 7 1 53.77 54.98 15.41 o 1 7 1 4847.20 4948.76 76.78 o 2 7 1 581.45 567.01 23.97 o 3 7 1 2025.45 2065.64 58.71 o 4 7 1 393.67 431.08 101.69 o 5 7 1 163.25 164.73 66.25 o 6 7 1 171.10 123.96 42.13 o 7 7 1 2.39 -44.68 66.25 o -14 8 1 10.88 -18.99 59.66 o -13 8 1 105.86 103.00 73.96 o -12 8 1 102.49 138.67 35.51 o -11 8 1 470.78 486.60 52.39 o -10 8 1 47.28 41.82 23.11 o -9 8 1 89.71 87.29 21.00 o -8 8 1 644.96 635.33 27.73 o -7 8 1 1067.16 1052.72 40.06 o -6 8 1 439.33 426.61 27.73 o -5 8 1 973.62 930.71 35.44 o -4 8 1 977.77 1052.98 44.68 o -3 8 1 2540.25 2681.35 47.35 o -2 8 1 988.42 1018.70 25.08 o -1 8 1 4811.96 5012.14 91.44 o 0 8 1 968.57 982.18 30.51 o 1 8 1 1134.44 1099.23 38.09 o 2 8 1 835.95 776.16 158.70 o 3 8 1 287.82 232.07 44.68 o 4 8 1 388.21 334.35 87.82 o 5 8 1 70.39 112.48 39.22 o 6 8 1 288.36 198.24 57.30 o -14 9 1 27.05 9.79 75.50 o -13 9 1 72.79 50.85 60.09 o -12 9 1 66.11 14.91 40.27 o -11 9 1 168.04 180.63 38.52 o -10 9 1 673.53 662.53 35.34 o -9 9 1 216.87 226.71 28.08 o -8 9 1 90.14 87.85 17.43 o -7 9 1 798.64 827.73 34.73 o -6 9 1 471.34 475.62 22.80 o -5 9 1 378.10 349.23 26.19 o -4 9 1 918.28 946.77 29.36 o -3 9 1 3657.67 3956.90 71.91 o -2 9 1 581.88 591.30 22.19 o -1 9 1 1149.37 1127.67 33.30 o 0 9 1 1565.47 1574.43 90.91 o 1 9 1 1338.05 1306.20 208.01 o 2 9 1 1339.21 1357.81 56.53 o 3 9 1 403.03 417.86 47.94 o 4 9 1 447.35 509.90 73.28 o 5 9 1 86.96 97.24 56.92 o -13 10 1 175.63 75.89 46.81 o -12 10 1 52.61 74.93 38.09 o -11 10 1 23.25 46.22 47.76 o -10 10 1 1279.13 1358.15 54.01 o -9 10 1 683.22 650.96 40.72 o -8 10 1 45.69 36.81 28.76 o -7 10 1 991.37 989.92 42.13 o -6 10 1 765.65 803.97 69.34 o -5 10 1 559.31 651.54 33.06 o -4 10 1 240.55 331.06 57.01 o -3 10 1 2010.94 2002.94 61.05 o -2 10 1 844.34 880.64 36.98 o -1 10 1 1335.96 1266.70 51.11 o 0 10 1 486.76 525.23 39.92 o 1 10 1 231.60 218.58 39.92 o 2 10 1 102.52 56.42 45.14 o 3 10 1 61.60 154.43 47.79 o -13 11 1 78.78 44.71 52.56 o -12 11 1 45.31 14.48 43.42 o -11 11 1 1.77 -10.96 26.56 o -10 11 1 24.40 4.62 26.94 o -9 11 1 168.31 221.49 28.46 o -8 11 1 485.48 384.11 43.32 o -7 11 1 174.92 169.05 50.85 o -6 11 1 276.14 344.51 32.36 o -5 11 1 995.87 1017.39 70.88 o -4 11 1 402.15 453.99 36.28 o -3 11 1 294.04 237.79 70.88 o -2 11 1 1358.59 1557.02 64.03 o -1 11 1 240.59 226.19 32.11 o 0 11 1 68.95 63.31 35.51 o 1 11 1 612.44 589.79 52.16 o 2 11 1 16.55 27.73 47.35 o -12 12 1 377.18 367.81 56.92 o -11 12 1 43.18 10.93 32.11 o -10 12 1 52.59 36.18 43.14 o -9 12 1 63.31 19.43 39.04 o -8 12 1 100.21 68.03 78.58 o -7 12 1 24.97 -40.06 49.31 o -6 12 1 75.99 34.25 27.34 o -5 12 1 159.30 205.21 34.86 o -4 12 1 384.16 336.29 46.81 o -3 12 1 416.98 401.68 54.77 o -2 12 1 103.44 110.94 35.90 o -1 12 1 625.49 554.38 69.34 o 0 12 1 12.04 -41.23 41.23 o -11 13 1 76.49 70.41 49.55 o -10 13 1 176.57 169.91 47.88 o -9 13 1 77.54 -8.96 61.81 o -8 13 1 109.68 149.46 45.76 o -7 13 1 68.69 167.74 110.94 o -6 13 1 177.36 171.00 42.45 o -5 13 1 68.70 23.63 39.04 o -4 13 1 458.14 455.96 51.17 o -3 13 1 61.87 36.75 43.42 o -2 13 1 14.84 -12.72 42.45 o -9 14 1 29.23 -0.68 48.13 o -8 14 1 11.88 29.31 50.89 o -7 14 1 2.31 -21.57 43.58 o -6 14 1 280.92 266.64 64.71 o -5 14 1 87.11 68.73 46.51 o 1 1 2 2325.24 2167.18 21.47 o -3 2 2 1683.94 1539.13 18.43 o -2 2 2 7117.66 6535.54 62.93 o -1 2 2 2389.68 2168.07 33.90 o 0 2 2 1571.12 1382.96 18.49 o 1 2 2 702.48 687.32 10.90 o 2 2 2 3146.76 3097.18 35.90 o -5 3 2 5229.52 5509.39 138.67 o -4 3 2 1619.29 1562.89 41.60 o -3 3 2 31.78 50.89 4.36 o -2 3 2 1725.90 1570.48 26.19 o -1 3 2 708.38 695.92 24.65 o 0 3 2 4234.89 3870.38 45.60 o 1 3 2 512.40 482.27 10.90 o 2 3 2 1014.22 1091.02 19.61 o 3 3 2 1399.75 1331.84 26.19 o -7 4 2 507.72 526.56 18.49 o -6 4 2 151.03 131.86 7.93 o -5 4 2 2551.18 2673.93 47.76 o -4 4 2 102.97 137.29 6.54 o -3 4 2 1624.85 1570.57 41.60 o -2 4 2 3117.46 2983.44 38.50 o -1 4 2 510.96 435.01 18.49 o 0 4 2 15125.12 15077.97 175.49 o 1 4 2 6557.85 6446.22 81.69 o 2 4 2 762.65 903.89 49.31 o 3 4 2 524.20 606.24 47.76 o 4 4 2 1733.96 1673.47 32.47 o -9 5 2 1924.03 1798.36 39.04 o -8 5 2 1198.09 1174.40 25.88 o -7 5 2 2800.77 2731.29 67.79 o -6 5 2 662.80 651.47 32.36 o -5 5 2 247.10 250.22 12.33 o -4 5 2 2541.32 2695.36 33.72 o -3 5 2 5237.36 5518.93 72.78 o -2 5 2 1012.78 1077.86 23.67 o -1 5 2 6624.53 6548.80 94.32 o 0 5 2 444.55 467.54 14.04 o 1 5 2 2557.55 2805.85 45.76 o 2 5 2 208.47 195.02 15.41 o 3 5 2 123.47 126.43 35.44 o 4 5 2 1150.26 1231.53 50.85 o 5 5 2 1653.61 1695.31 50.34 o -11 6 2 1186.49 1104.32 51.17 o -10 6 2 1695.91 1694.87 50.34 o -9 6 2 923.71 903.18 47.76 o -8 6 2 178.18 144.79 26.19 o -7 6 2 1126.43 1124.43 32.36 o -6 6 2 1320.07 1318.09 24.99 o -5 6 2 663.67 636.99 16.23 o -4 6 2 153.25 144.90 8.72 o -3 6 2 1370.60 1267.90 36.98 o -2 6 2 754.07 869.09 50.85 o -1 6 2 2520.94 2741.15 50.85 o 0 6 2 1663.89 1465.29 40.06 o 1 6 2 265.77 246.19 15.41 o 2 6 2 146.70 156.03 14.04 o 3 6 2 112.00 117.42 15.25 o 4 6 2 99.69 117.37 40.06 o 5 6 2 947.18 979.82 51.17 o 6 6 2 2535.03 2459.41 91.44 o -13 7 2 83.50 55.38 37.71 o -12 7 2 303.04 397.06 63.17 o -11 7 2 48.78 21.39 47.76 o -10 7 2 683.70 727.86 33.30 o -9 7 2 500.08 515.88 33.90 o -8 7 2 813.55 748.84 80.12 o -7 7 2 156.98 139.02 21.57 o -6 7 2 1119.50 1108.29 70.88 o -5 7 2 2805.32 2797.78 77.04 o -4 7 2 502.10 573.17 17.43 o -3 7 2 527.71 619.97 21.00 o -2 7 2 198.67 165.78 15.41 o -1 7 2 265.41 280.42 16.23 o 0 7 2 463.45 549.14 21.79 o 1 7 2 457.03 496.30 29.27 o 2 7 2 1169.70 1135.29 35.51 o 3 7 2 1490.99 1535.21 50.34 o 4 7 2 2728.34 2775.04 124.80 o 5 7 2 100.03 154.54 34.86 o 6 7 2 171.67 285.80 43.42 o 7 7 2 434.25 385.99 178.73 o -14 8 2 174.41 161.27 57.88 o -13 8 2 363.06 397.18 56.28 o -12 8 2 589.80 581.41 53.02 o -11 8 2 862.32 944.29 63.17 o -10 8 2 1555.16 1645.73 86.28 o -9 8 2 1123.46 1272.12 41.60 o -8 8 2 283.02 276.25 18.43 o -7 8 2 806.52 781.42 30.82 o -6 8 2 185.48 170.06 30.82 o -5 8 2 1182.77 1185.55 27.17 o -4 8 2 1739.48 1724.27 44.37 o -3 8 2 119.89 123.26 16.23 o -2 8 2 158.24 170.35 20.61 o -1 8 2 446.45 428.30 32.36 o 0 8 2 35.27 25.36 13.07 o 1 8 2 1258.68 1338.07 33.30 o 2 8 2 540.00 488.04 43.14 o 3 8 2 1512.72 1478.34 68.12 o 4 8 2 340.41 317.90 36.85 o 5 8 2 652.06 646.89 60.09 o 6 8 2 2.61 -29.19 55.90 o -14 9 2 296.20 225.95 66.25 o -13 9 2 362.71 447.35 53.93 o -12 9 2 411.37 460.49 63.17 o -11 9 2 512.70 483.90 52.39 o -10 9 2 594.81 637.95 40.47 o -9 9 2 669.89 585.79 117.10 o -8 9 2 1119.25 1213.92 104.77 o -7 9 2 510.94 502.30 27.17 o -6 9 2 913.11 938.19 61.63 o -5 9 2 1927.33 1999.26 50.34 o -4 9 2 1151.60 1259.19 33.30 o -3 9 2 117.42 95.81 17.67 o -2 9 2 1173.55 1145.21 31.82 o -1 9 2 1246.03 1244.22 41.53 o 0 9 2 32.26 40.50 14.79 o 1 9 2 631.98 591.59 67.79 o 2 9 2 520.84 514.91 37.71 o 3 9 2 456.06 466.52 63.17 o 4 9 2 203.84 164.78 52.71 o 5 9 2 56.59 26.75 48.45 o -13 10 2 108.33 101.69 48.70 o -12 10 2 411.69 467.04 50.15 o -11 10 2 1233.49 1219.80 63.83 o -10 10 2 5.09 -10.43 28.08 o -9 10 2 593.87 581.87 103.23 o -8 10 2 1578.01 1729.43 58.83 o -7 10 2 687.15 698.05 63.17 o -6 10 2 1703.49 1684.20 72.42 o -5 10 2 1649.77 1626.13 121.72 o -4 10 2 100.19 80.12 21.79 o -3 10 2 1475.85 1506.78 48.13 o -2 10 2 509.41 569.33 29.36 o -1 10 2 646.67 540.58 40.72 o 0 10 2 987.45 942.82 192.60 o 1 10 2 286.31 316.71 45.60 o 2 10 2 246.51 202.18 42.11 o 3 10 2 290.49 241.94 47.79 o -13 11 2 9.49 46.42 51.08 o -12 11 2 289.93 297.38 50.12 o -11 11 2 50.99 58.73 35.34 o -10 11 2 1213.08 1285.40 56.92 o -9 11 2 495.06 529.80 50.85 o -8 11 2 857.64 861.32 95.53 o -7 11 2 44.37 41.05 28.46 o -6 11 2 1205.16 1246.17 48.85 o -5 11 2 943.93 1016.89 45.14 o -4 11 2 2735.02 2914.40 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