#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/04/2200457.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_2200457_Fobs loop_ _publ_author_name 'Gelbrich, Thomas' 'Hursthouse, Michael B.' _publ_section_title ; (1S*,4S*,5R*,8R*)-4,8-Diphenyl-3,7-dioxabicyclo[3.3.0]octan-2-one ; _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o566 _journal_page_last o567 _journal_volume 57 _journal_year 2001 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 117.860 _cell_angle_gamma 90.000 _cell_length_a 21.4161 _cell_length_b 7.5203 _cell_length_c 19.4867 _exptl_crystal_F_000 1184.00 _reflns_d_resolution_high 0.8332 _[local]_cod_data_source_file cv6025Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' s92 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 226.37 _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+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -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 4 0 0 36458.08 37637.80 1068.85 o 6 0 0 20859.28 19974.49 687.57 o 8 0 0 310.48 323.67 18.19 o 10 0 0 137.55 122.88 19.21 o 12 0 0 4606.47 4326.34 161.39 o 14 0 0 5126.58 5388.46 375.55 o 16 0 0 245.63 295.48 40.24 o 18 0 0 2914.52 2986.66 127.91 o 20 0 0 200.58 241.60 56.08 o 22 0 0 94.33 120.78 54.08 o 1 1 0 5576.77 4417.86 237.44 o 3 1 0 54.92 66.29 2.87 o 5 1 0 3760.26 3305.08 106.82 o 7 1 0 2732.39 2646.32 66.34 o 9 1 0 2110.03 1922.39 40.78 o 11 1 0 10.32 4.49 4.38 o 13 1 0 1.65 2.64 7.15 o 15 1 0 1.69 0.00 10.44 o 17 1 0 5783.35 6006.10 177.90 o 19 1 0 29.90 36.78 10.27 o 21 1 0 298.03 276.51 63.54 o 0 2 0 10365.07 10160.91 655.78 o 2 2 0 1512.81 1325.05 31.03 o 4 2 0 2363.93 2089.85 83.91 o 6 2 0 646.10 618.84 19.89 o 8 2 0 6834.18 6539.51 155.59 o 10 2 0 3308.83 3086.77 91.59 o 12 2 0 192.87 178.18 12.15 o 14 2 0 8.03 12.94 8.51 o 16 2 0 320.98 268.75 20.09 o 18 2 0 257.59 238.40 22.35 o 20 2 0 104.62 64.05 30.67 o 22 2 0 79.70 103.67 39.26 o 1 3 0 5952.00 5860.69 136.23 o 3 3 0 206.99 156.54 9.83 o 5 3 0 1920.65 1909.82 56.87 o 7 3 0 2442.34 2440.17 105.28 o 9 3 0 6557.29 6423.25 164.41 o 11 3 0 21.17 23.69 8.29 o 13 3 0 112.52 141.11 10.56 o 15 3 0 135.62 113.26 10.39 o 17 3 0 70.23 85.22 12.14 o 19 3 0 121.49 85.13 16.34 o 21 3 0 60.98 77.07 45.13 o 0 4 0 286.46 184.49 25.28 o 2 4 0 244.46 222.76 6.31 o 4 4 0 83.16 92.58 7.97 o 6 4 0 792.00 802.16 20.74 o 8 4 0 30.24 26.14 5.50 o 10 4 0 118.10 101.65 7.93 o 12 4 0 612.80 521.89 17.66 o 14 4 0 259.01 227.53 15.53 o 16 4 0 187.24 143.45 14.86 o 18 4 0 31.57 31.00 18.48 o 20 4 0 0.39 0.00 22.57 o 1 5 0 4247.00 4596.21 146.76 o 3 5 0 221.18 215.07 9.01 o 5 5 0 4.36 3.39 3.90 o 7 5 0 1.95 2.34 3.53 o 9 5 0 1480.27 1540.18 57.11 o 11 5 0 72.64 77.15 8.76 o 13 5 0 2049.04 2149.47 136.66 o 15 5 0 3.39 7.97 15.99 o 17 5 0 30.14 26.82 21.36 o 0 6 0 788.77 756.74 58.72 o 2 6 0 402.48 363.53 26.26 o 4 6 0 1484.52 1456.58 42.81 o 6 6 0 364.34 396.64 15.09 o 8 6 0 695.62 720.38 75.33 o 10 6 0 732.94 856.52 79.61 o 12 6 0 1304.03 1433.64 179.34 o 14 6 0 139.76 166.48 18.28 o 16 6 0 295.43 340.17 51.53 o 1 7 0 41.97 29.04 15.49 o 3 7 0 554.75 692.34 56.38 o 5 7 0 0.63 2.49 4.32 o 7 7 0 14.69 15.83 7.91 o 9 7 0 112.62 123.82 17.56 o 11 7 0 457.53 537.50 37.95 o 13 7 0 141.42 217.59 42.40 o 0 8 0 47.34 57.20 30.42 o 2 8 0 20.24 0.00 23.37 o 4 8 0 173.82 190.59 38.25 o 6 8 0 27.61 4.51 22.63 o 8 8 0 140.50 148.09 37.07 o 10 8 0 3.45 0.00 33.37 o 1 9 0 12.26 23.32 30.28 o -23 1 1 7.63 33.83 41.63 o -21 1 1 93.87 80.63 35.85 o -19 1 1 957.16 858.59 60.07 o -17 1 1 123.91 133.46 9.20 o -15 1 1 2896.30 2958.09 110.71 o -13 1 1 1819.11 1817.76 40.46 o -11 1 1 621.02 624.31 18.29 o -9 1 1 1660.62 1596.32 33.25 o -7 1 1 1061.76 1157.04 23.98 o -5 1 1 309.59 305.02 7.77 o -3 1 1 258.90 263.39 5.47 o -1 1 1 2428.73 1993.99 140.41 o 1 1 1 7296.71 6369.65 125.31 o 3 1 1 23024.89 20306.44 662.54 o 5 1 1 311.82 256.62 8.77 o 7 1 1 1313.37 1129.36 44.51 o 9 1 1 3440.66 3228.39 73.32 o 11 1 1 983.05 924.33 30.11 o 13 1 1 258.93 259.90 21.27 o 15 1 1 651.25 578.81 29.05 o 17 1 1 225.58 207.20 20.11 o 19 1 1 0.06 0.00 23.69 o 21 1 1 13.04 0.00 48.38 o -22 2 1 442.06 551.19 51.61 o -20 2 1 61.06 84.32 41.60 o -18 2 1 1463.27 1600.26 87.89 o -16 2 1 371.83 409.49 18.05 o -14 2 1 27.12 28.71 7.92 o -12 2 1 364.45 341.50 13.21 o -10 2 1 3460.37 3635.67 77.78 o -8 2 1 1051.76 1093.42 39.20 o -6 2 1 812.20 880.62 31.79 o -4 2 1 8493.76 7770.28 227.79 o -2 2 1 1384.42 1424.99 42.45 o 0 2 1 16645.84 15518.99 351.60 o 2 2 1 703.90 580.23 24.08 o 4 2 1 3619.83 3345.38 62.48 o 6 2 1 6328.89 5936.72 240.90 o 8 2 1 1279.83 1191.57 26.39 o 10 2 1 675.75 781.29 21.74 o 12 2 1 103.07 92.00 11.99 o 14 2 1 4.02 0.00 10.41 o 16 2 1 516.87 427.21 26.44 o 18 2 1 614.25 550.92 38.80 o 20 2 1 18.41 29.42 31.84 o -21 3 1 484.46 538.82 66.94 o -19 3 1 172.20 131.35 33.63 o -17 3 1 452.84 469.54 26.98 o -15 3 1 795.40 767.16 41.80 o -13 3 1 75.65 65.04 7.96 o -11 3 1 143.85 114.61 9.29 o -9 3 1 489.86 400.51 17.62 o -7 3 1 3786.78 4142.20 103.61 o -5 3 1 8685.44 8813.27 257.19 o -3 3 1 2789.42 2816.38 78.77 o -1 3 1 417.42 393.47 20.82 o 1 3 1 1650.49 1599.11 59.25 o 3 3 1 3730.16 3472.38 65.63 o 5 3 1 351.05 294.34 12.63 o 7 3 1 1907.94 1801.20 37.27 o 9 3 1 904.91 920.70 23.01 o 11 3 1 0.58 0.61 8.11 o 13 3 1 389.93 368.80 17.88 o 15 3 1 460.79 383.53 32.58 o 17 3 1 543.24 560.58 29.76 o 19 3 1 44.75 22.39 32.19 o -20 4 1 95.18 107.87 44.53 o -18 4 1 0.84 12.22 14.55 o -16 4 1 1151.40 1139.10 49.73 o -14 4 1 753.13 850.26 48.54 o -12 4 1 127.85 133.10 12.84 o -10 4 1 1065.06 1134.32 30.52 o -8 4 1 24.78 9.69 4.39 o -6 4 1 104.00 103.51 9.68 o -4 4 1 142.03 92.19 4.29 o -2 4 1 1364.90 1264.10 22.73 o 0 4 1 1445.21 1476.48 94.66 o 2 4 1 1332.14 1360.28 36.52 o 4 4 1 1525.21 1645.14 43.92 o 6 4 1 1471.54 1558.98 35.56 o 8 4 1 159.03 160.38 8.96 o 10 4 1 2.75 0.00 6.10 o 12 4 1 1342.21 1423.77 50.48 o 14 4 1 542.25 491.98 23.23 o 16 4 1 76.34 50.54 14.30 o 18 4 1 251.41 214.39 21.45 o -19 5 1 2.51 17.04 22.82 o -17 5 1 95.50 76.17 17.95 o -15 5 1 101.36 137.65 15.16 o -13 5 1 30.80 42.08 12.09 o -11 5 1 51.99 54.09 8.54 o -9 5 1 2226.55 2399.48 85.24 o -7 5 1 342.94 336.99 14.71 o -5 5 1 185.28 181.91 7.48 o -3 5 1 136.17 110.82 6.06 o -1 5 1 617.59 620.34 31.25 o 1 5 1 82.97 82.80 4.59 o 3 5 1 1004.78 992.24 37.76 o 5 5 1 12.23 24.98 3.82 o 7 5 1 497.76 443.88 15.41 o 9 5 1 107.51 107.36 9.19 o 11 5 1 202.92 167.08 13.73 o 13 5 1 142.65 149.62 15.34 o 15 5 1 24.96 35.46 13.94 o 17 5 1 0.66 0.08 16.65 o -16 6 1 168.49 259.60 31.82 o -14 6 1 37.71 0.03 27.48 o -12 6 1 61.58 85.53 13.16 o -10 6 1 2508.76 2748.13 326.31 o -8 6 1 130.09 140.71 9.12 o -6 6 1 37.10 47.78 4.72 o -4 6 1 1.97 3.52 2.24 o -2 6 1 936.29 989.70 70.52 o 0 6 1 84.87 56.49 15.87 o 2 6 1 15.59 11.53 3.47 o 4 6 1 1661.66 1875.56 74.46 o 6 6 1 24.10 29.44 3.60 o 8 6 1 225.92 262.69 44.96 o 10 6 1 8.80 4.43 9.23 o 12 6 1 38.85 33.85 13.84 o 14 6 1 18.03 0.00 12.82 o 16 6 1 15.13 51.75 23.13 o -13 7 1 2.42 0.00 19.23 o -11 7 1 662.31 740.90 42.22 o -9 7 1 364.94 359.31 27.38 o -7 7 1 2114.15 2343.73 186.54 o -5 7 1 1.01 8.98 23.91 o -3 7 1 58.59 68.16 19.06 o -1 7 1 0.08 5.98 19.58 o 1 7 1 68.45 80.91 21.48 o 3 7 1 141.35 182.33 14.27 o 5 7 1 3.02 6.79 6.89 o 7 7 1 377.32 447.94 27.73 o 9 7 1 84.64 92.60 21.79 o 11 7 1 281.79 330.71 29.22 o 13 7 1 76.33 120.97 26.54 o -10 8 1 57.64 71.43 40.66 o -8 8 1 104.59 157.29 35.41 o -6 8 1 28.24 29.14 33.50 o -4 8 1 71.13 52.74 24.28 o -2 8 1 0.25 4.17 21.08 o 0 8 1 69.70 115.40 24.91 o 2 8 1 1.75 14.63 23.54 o 4 8 1 48.10 43.28 24.90 o 6 8 1 738.74 848.21 78.85 o 8 8 1 38.05 33.33 44.44 o -1 9 1 29.42 100.05 36.47 o -22 0 2 220.56 303.42 65.94 o -20 0 2 3254.31 3303.73 219.32 o -18 0 2 100.98 100.73 33.07 o -16 0 2 1485.06 1480.80 98.54 o -14 0 2 841.63 912.55 67.57 o -12 0 2 55.08 91.55 29.53 o -10 0 2 1621.87 1464.78 80.55 o -8 0 2 2.59 8.52 9.09 o -6 0 2 15292.51 14753.69 411.68 o -4 0 2 9990.30 9971.45 410.16 o 2 0 2 36342.80 34970.00 924.01 o 6 0 2 8449.38 8153.97 222.54 o 8 0 2 1843.01 1819.43 57.21 o 10 0 2 1303.05 1196.58 45.91 o 12 0 2 6453.91 6410.89 218.89 o 14 0 2 187.22 102.75 27.74 o 16 0 2 359.03 325.40 47.07 o 18 0 2 134.98 158.77 44.97 o 20 0 2 32.24 12.71 38.10 o -23 1 2 50.44 137.43 44.01 o -21 1 2 136.47 84.59 32.34 o -19 1 2 417.85 475.05 49.94 o -17 1 2 375.31 343.75 27.64 o -15 1 2 74.65 54.61 18.76 o -13 1 2 5.27 4.53 3.91 o -11 1 2 1915.63 2048.59 73.22 o -9 1 2 1169.68 1147.03 42.50 o -7 1 2 3340.05 2889.35 46.79 o -5 1 2 1290.73 1160.41 20.19 o -3 1 2 22861.90 23859.46 1022.87 o -1 1 2 82.11 121.97 16.17 o 1 1 2 19694.05 17930.19 560.47 o 3 1 2 14104.63 12408.58 330.74 o 5 1 2 6.02 10.46 9.68 o 7 1 2 4177.24 3942.56 105.60 o 9 1 2 3975.95 3983.61 88.17 o 11 1 2 1321.55 1151.12 38.95 o 13 1 2 2135.70 2002.13 58.45 o 15 1 2 2660.91 2779.96 225.24 o 17 1 2 1249.94 1111.20 49.88 o 19 1 2 423.03 412.84 41.03 o 21 1 2 8.32 25.66 47.21 o -22 2 2 71.53 99.46 36.43 o -20 2 2 1634.51 1681.01 82.43 o -18 2 2 582.02 507.04 26.61 o -16 2 2 2.23 0.00 9.95 o -14 2 2 7.65 16.81 5.75 o -12 2 2 210.19 223.30 12.78 o -10 2 2 3572.35 3810.48 149.04 o -8 2 2 310.51 312.19 10.25 o -6 2 2 1782.83 1614.82 31.45 o -4 2 2 7657.03 7814.42 186.89 o -2 2 2 13053.77 12726.86 375.40 o 0 2 2 1158.12 1062.80 49.19 o 2 2 2 2662.78 2247.01 48.06 o 4 2 2 630.48 529.11 22.47 o 6 2 2 28.13 22.04 5.30 o 8 2 2 145.08 125.08 8.70 o 10 2 2 1014.46 966.49 26.06 o 12 2 2 2.12 0.00 8.88 o 14 2 2 0.04 5.06 9.68 o 16 2 2 1411.45 1299.81 81.44 o 18 2 2 54.15 9.31 29.73 o 20 2 2 6.15 0.00 37.15 o -21 3 2 58.30 16.41 31.72 o -19 3 2 128.04 127.98 23.13 o -17 3 2 283.63 233.05 16.86 o -15 3 2 1058.85 1092.83 67.43 o -13 3 2 264.85 243.55 12.73 o -11 3 2 37.22 38.30 7.45 o -9 3 2 81.73 54.20 4.88 o -7 3 2 10.63 5.52 3.35 o -5 3 2 298.35 332.59 21.30 o -3 3 2 617.69 635.44 18.15 o -1 3 2 1126.44 1097.39 51.63 o 1 3 2 1310.15 1249.05 35.17 o 3 3 2 223.00 169.77 7.84 o 5 3 2 0.94 6.42 3.84 o 7 3 2 4458.96 4531.18 107.47 o 9 3 2 295.26 260.77 13.93 o 11 3 2 297.59 303.18 16.76 o 13 3 2 66.73 40.14 10.99 o 15 3 2 51.08 64.30 13.11 o 17 3 2 15.15 6.68 15.40 o 19 3 2 221.22 197.12 32.13 o -20 4 2 69.17 88.29 35.30 o -18 4 2 1208.84 1197.16 51.24 o -16 4 2 401.85 468.40 27.69 o -14 4 2 0.49 0.00 7.98 o -12 4 2 1209.45 1227.42 42.67 o -10 4 2 280.98 252.27 10.69 o -8 4 2 1371.16 1354.14 39.28 o -6 4 2 65.08 56.60 8.42 o -4 4 2 1608.62 1709.39 37.22 o -2 4 2 6.75 5.65 2.15 o 0 4 2 621.91 686.89 27.97 o 2 4 2 479.96 506.91 13.89 o 4 4 2 3808.95 3776.62 96.07 o 6 4 2 396.63 365.10 13.13 o 8 4 2 2304.58 2264.18 57.66 o 10 4 2 905.36 851.18 37.47 o 12 4 2 47.36 55.68 11.54 o 14 4 2 27.45 15.47 13.92 o 16 4 2 348.32 293.86 23.80 o 18 4 2 272.25 312.61 27.12 o -19 5 2 20.00 0.00 22.74 o -17 5 2 33.35 26.98 16.73 o -15 5 2 88.59 104.32 15.93 o -13 5 2 628.69 669.04 42.71 o -11 5 2 1306.60 1296.25 51.38 o -9 5 2 245.26 246.12 11.45 o -7 5 2 197.62 196.84 12.60 o -5 5 2 99.81 110.66 5.56 o -3 5 2 1.22 0.00 3.38 o -1 5 2 4055.74 4130.16 214.85 o 1 5 2 13.76 16.47 5.42 o 3 5 2 429.21 414.16 21.34 o 5 5 2 17.90 21.42 3.66 o 7 5 2 1333.22 1410.51 34.01 o 9 5 2 18.06 14.35 8.54 o 11 5 2 1236.62 1196.38 42.54 o 13 5 2 335.80 326.96 29.89 o 15 5 2 86.85 84.49 16.02 o 17 5 2 116.90 80.21 21.34 o -16 6 2 3.99 7.55 12.75 o -14 6 2 15.31 24.73 18.56 o -12 6 2 197.81 220.07 23.84 o -10 6 2 3.97 3.52 4.52 o -8 6 2 425.84 453.13 22.46 o -6 6 2 708.86 726.20 25.24 o -4 6 2 33.54 42.87 6.49 o -2 6 2 423.25 400.40 26.12 o 0 6 2 45.61 40.09 5.47 o 2 6 2 309.17 298.35 16.34 o 4 6 2 0.37 0.00 6.44 o 6 6 2 25.63 29.09 4.47 o 8 6 2 303.53 310.69 43.32 o 10 6 2 177.86 237.61 33.09 o 12 6 2 438.01 522.04 38.60 o 14 6 2 205.63 242.44 33.87 o -15 7 2 1.08 0.00 23.00 o -13 7 2 2.14 0.00 24.84 o -11 7 2 82.44 60.34 25.71 o -9 7 2 1505.51 1773.11 75.84 o -7 7 2 108.19 94.44 12.01 o -5 7 2 4.25 0.00 15.39 o -3 7 2 418.21 438.15 36.48 o -1 7 2 141.40 166.13 24.39 o 1 7 2 225.58 265.11 32.84 o 3 7 2 800.28 884.76 53.74 o 5 7 2 7.77 1.12 6.88 o 7 7 2 11.66 0.00 16.25 o 9 7 2 74.85 39.08 15.62 o 11 7 2 6.44 16.73 17.38 o 13 7 2 140.51 115.24 32.14 o -10 8 2 8.01 0.00 34.24 o -8 8 2 32.68 11.08 28.99 o -6 8 2 1.74 0.00 23.21 o -4 8 2 98.52 93.07 33.54 o -2 8 2 0.89 11.09 20.20 o 0 8 2 46.99 66.87 25.26 o 2 8 2 18.02 51.90 26.99 o 4 8 2 63.20 70.26 39.27 o 6 8 2 3.29 0.00 26.12 o 8 8 2 8.01 33.15 32.11 o -23 1 3 50.75 26.40 34.06 o -21 1 3 74.44 56.71 35.01 o -19 1 3 263.09 207.39 33.55 o -17 1 3 555.74 502.91 33.09 o -15 1 3 15.03 24.84 15.55 o -13 1 3 1396.17 1245.33 40.40 o -11 1 3 5253.82 5131.09 251.57 o -9 1 3 114.20 101.05 6.41 o -7 1 3 7575.66 7475.00 138.80 o -5 1 3 1093.65 1321.71 56.35 o -1 1 3 8905.75 8838.94 365.21 o 1 1 3 51244.53 56120.09 1580.95 o 3 1 3 40495.10 39708.45 774.10 o 5 1 3 794.33 817.88 21.77 o 7 1 3 3952.18 3602.85 132.87 o 9 1 3 938.46 743.31 28.74 o 11 1 3 2169.97 2172.38 76.46 o 13 1 3 1263.39 1155.49 45.40 o 15 1 3 8.98 0.00 16.44 o 17 1 3 58.69 77.26 24.02 o 19 1 3 23.51 32.58 37.12 o -22 2 3 122.33 143.84 40.97 o -20 2 3 202.27 235.78 34.28 o -18 2 3 1187.06 1106.60 52.43 o -16 2 3 2167.95 2023.15 125.81 o -14 2 3 198.01 181.07 12.06 o -12 2 3 38.05 22.63 6.04 o -10 2 3 391.63 373.27 10.15 o -8 2 3 349.33 341.09 9.35 o -6 2 3 13262.42 13108.72 311.57 o -4 2 3 11501.57 11869.95 629.70 o -2 2 3 1939.07 2097.06 108.45 o 0 2 3 1569.75 1542.29 57.12 o 2 2 3 277.52 257.40 10.11 o 4 2 3 149.13 143.20 8.76 o 6 2 3 23.08 25.82 7.00 o 8 2 3 1331.52 1144.96 37.42 o 10 2 3 96.08 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