#------------------------------------------------------------------------------ #$Date: 2013-02-22 12:27:16 +0200 (Fri, 22 Feb 2013) $ #$Revision: 74188 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/62/2236285.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_2236285_Fobs loop_ _publ_author_name 'Lough, Alan J.' 'Jack, Kelsey' 'Tam, William' _publ_section_title ; Hexamethyl 13,14-dioxapentacyclo[8.2.1.1^4,7^.0^2,9^.0^3,8^]tetradeca-5,11-diene-1,4,5,6,11,12-hexacarboxylate ; _journal_coeditor_code HB6954 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2963 _journal_volume 68 _journal_year 2012 _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 95.430 _cell_angle_gamma 90.000 _cell_length_a 25.1309 _cell_length_b 10.0840 _cell_length_c 9.5922 _exptl_crystal_F_000 1120.00 _reflns_d_resolution_high 0.7694 _[local]_cod_data_source_file hb6954Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' mo_d12203_0m in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 243.96 _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 2 0 0 3778.74 3557.72 56.65 o 4 0 0 30062.14 30267.30 753.03 o 6 0 0 866.49 917.25 17.22 o 8 0 0 38116.66 37786.70 595.80 o 10 0 0 7186.08 7153.67 115.26 o 12 0 0 4614.82 4501.22 74.86 o 14 0 0 6069.30 6134.88 100.82 o 16 0 0 54.03 63.17 6.94 o 18 0 0 5062.87 5196.49 88.49 o 20 0 0 2650.74 2392.56 47.68 o 22 0 0 5813.85 5926.16 187.91 o 24 0 0 663.23 663.78 20.70 o 26 0 0 1590.89 1557.22 36.42 o 28 0 0 1913.41 1788.40 79.70 o 30 0 0 965.35 1060.43 40.66 o 32 0 0 7.87 6.41 52.67 o 1 1 0 23399.16 22484.92 315.95 o 3 1 0 2711.64 2701.27 57.63 o 5 1 0 1769.45 1746.96 20.93 o 7 1 0 356.65 363.93 6.79 o 9 1 0 1185.26 1148.98 15.52 o 11 1 0 447.50 629.82 10.44 o 13 1 0 139.18 74.82 4.87 o 15 1 0 392.73 320.77 8.06 o 17 1 0 721.14 700.12 12.90 o 19 1 0 4878.78 4667.35 57.00 o 21 1 0 3664.73 3474.45 44.76 o 23 1 0 1190.77 1052.04 18.84 o 25 1 0 3885.88 4063.78 52.75 o 27 1 0 6.29 12.90 8.59 o 29 1 0 85.69 83.44 9.60 o 31 1 0 420.15 398.22 20.11 o 0 2 0 77.11 85.96 5.94 o 2 2 0 2243.97 2364.25 35.17 o 4 2 0 5729.77 5436.54 67.62 o 6 2 0 11571.25 11560.87 148.06 o 8 2 0 416.43 525.90 8.58 o 10 2 0 7505.71 7646.12 94.88 o 12 2 0 15.17 11.30 3.42 o 14 2 0 1845.71 1915.38 25.28 o 16 2 0 492.67 488.86 15.42 o 18 2 0 1050.70 1091.62 17.60 o 20 2 0 2300.16 2405.49 37.38 o 22 2 0 4.72 8.82 5.26 o 24 2 0 65.85 62.64 7.35 o 26 2 0 120.76 100.46 8.82 o 28 2 0 47.61 39.64 8.18 o 30 2 0 25.44 46.80 10.71 o 32 2 0 42.76 46.52 11.25 o 1 3 0 11198.04 11094.70 154.22 o 3 3 0 2193.53 2176.17 32.31 o 5 3 0 909.07 993.78 24.25 o 7 3 0 12612.08 12904.04 159.20 o 9 3 0 129.98 130.30 6.22 o 11 3 0 764.06 764.90 20.19 o 13 3 0 1697.72 1788.62 26.06 o 15 3 0 5306.96 5266.65 143.99 o 17 3 0 4.17 2.48 4.35 o 19 3 0 805.35 797.00 16.24 o 21 3 0 409.72 405.10 12.44 o 23 3 0 64.09 65.03 7.17 o 25 3 0 0.54 -0.95 6.46 o 27 3 0 48.18 77.82 10.94 o 29 3 0 62.86 87.48 11.85 o 31 3 0 19.93 8.12 10.56 o 0 4 0 5141.24 5661.63 113.79 o 2 4 0 1923.57 2019.61 30.62 o 4 4 0 249.84 262.49 9.24 o 6 4 0 5548.27 5705.44 117.82 o 8 4 0 573.67 572.43 10.51 o 10 4 0 58.36 61.55 4.04 o 12 4 0 3292.52 3202.43 43.11 o 14 4 0 2034.47 2054.99 29.78 o 16 4 0 286.66 288.67 9.34 o 18 4 0 1524.97 1628.45 26.06 o 20 4 0 1595.75 1580.33 26.22 o 22 4 0 504.61 498.49 13.75 o 24 4 0 72.24 70.59 7.48 o 26 4 0 319.17 333.17 17.82 o 28 4 0 144.49 150.89 13.07 o 30 4 0 52.51 44.88 10.79 o 1 5 0 1442.81 1569.34 25.04 o 3 5 0 490.87 516.02 11.22 o 5 5 0 57.87 60.43 5.03 o 7 5 0 734.71 744.03 21.36 o 9 5 0 6.16 6.61 3.40 o 11 5 0 2263.79 2167.54 39.92 o 13 5 0 123.93 118.23 7.89 o 15 5 0 934.22 887.94 16.33 o 17 5 0 788.90 768.50 22.56 o 19 5 0 3.06 0.71 5.16 o 21 5 0 511.98 437.53 21.33 o 23 5 0 9.74 14.15 7.91 o 25 5 0 45.97 42.89 9.13 o 27 5 0 34.43 30.26 9.75 o 29 5 0 195.45 167.80 13.94 o 0 6 0 65.63 41.02 6.61 o 2 6 0 227.87 210.49 7.82 o 4 6 0 1115.84 1017.60 24.25 o 6 6 0 1176.27 1115.05 20.11 o 8 6 0 4.17 2.32 4.32 o 10 6 0 2110.88 2126.64 30.47 o 12 6 0 3192.98 3113.81 39.28 o 14 6 0 1149.39 1104.21 19.08 o 16 6 0 699.44 720.54 15.37 o 18 6 0 869.58 799.48 16.55 o 20 6 0 1715.18 1624.71 31.97 o 22 6 0 168.20 153.10 11.49 o 24 6 0 87.90 90.22 10.39 o 26 6 0 11.18 35.37 10.91 o 28 6 0 2.55 16.87 12.96 o 1 7 0 5337.55 5291.73 98.53 o 3 7 0 424.36 437.73 11.54 o 5 7 0 12.87 11.20 4.51 o 7 7 0 1038.55 959.03 18.97 o 9 7 0 1630.41 1671.78 25.34 o 11 7 0 917.69 854.71 16.08 o 13 7 0 7658.72 7378.89 87.14 o 15 7 0 5889.62 5864.80 77.37 o 17 7 0 671.93 689.44 21.13 o 19 7 0 1248.35 1202.24 30.50 o 21 7 0 60.50 45.47 10.06 o 23 7 0 100.39 106.58 12.41 o 25 7 0 225.08 264.23 31.56 o 27 7 0 203.34 229.10 34.96 o 0 8 0 1.02 0.35 8.72 o 2 8 0 641.42 591.72 18.28 o 4 8 0 22.26 17.46 5.04 o 6 8 0 3865.90 3531.90 57.67 o 8 8 0 3279.93 3176.19 50.16 o 10 8 0 532.27 566.36 12.99 o 12 8 0 4500.36 4207.21 52.31 o 14 8 0 1487.19 1402.21 23.57 o 16 8 0 5.57 7.38 8.06 o 18 8 0 305.30 329.33 21.41 o 20 8 0 26.54 20.51 9.39 o 22 8 0 73.89 65.33 11.52 o 24 8 0 5.56 11.06 10.51 o 1 9 0 2012.09 2005.12 34.70 o 3 9 0 266.11 269.89 21.42 o 5 9 0 1948.08 1883.52 37.81 o 7 9 0 3353.11 3320.89 91.64 o 9 9 0 374.96 325.10 14.80 o 11 9 0 139.02 119.82 8.34 o 13 9 0 1934.77 1908.04 34.88 o 15 9 0 834.15 838.02 24.09 o 17 9 0 94.69 106.05 17.23 o 19 9 0 329.81 307.38 21.88 o 21 9 0 0.72 -11.13 11.13 o 23 9 0 2.62 14.94 12.24 o 0 10 0 1117.81 1019.19 43.30 o 2 10 0 42.12 46.50 10.99 o 4 10 0 4.12 1.60 8.65 o 6 10 0 6.25 19.57 15.83 o 8 10 0 260.86 280.57 30.70 o 10 10 0 27.82 26.83 7.58 o 12 10 0 174.17 166.19 20.68 o 14 10 0 48.82 34.32 8.94 o 16 10 0 37.30 55.83 12.41 o 18 10 0 39.06 50.62 26.82 o 20 10 0 840.41 847.34 55.58 o 1 11 0 158.15 158.45 18.42 o 3 11 0 1187.27 1149.67 34.27 o 5 11 0 1573.25 1477.47 41.12 o 7 11 0 470.45 482.88 22.13 o 9 11 0 10.30 23.39 16.80 o 11 11 0 139.82 157.88 15.72 o 13 11 0 274.93 285.43 16.49 o 15 11 0 0.18 7.70 11.02 o 17 11 0 10.52 -8.38 11.18 o 0 12 0 95.15 112.45 18.74 o 2 12 0 97.73 106.60 12.80 o 4 12 0 8.64 6.82 9.82 o 6 12 0 41.29 41.91 11.40 o 8 12 0 204.15 248.87 19.39 o 10 12 0 0.27 5.65 10.48 o 12 12 0 1.40 -0.33 8.63 o 1 13 0 263.12 347.75 21.48 o 3 13 0 1.20 -7.95 21.33 o -31 1 1 118.40 126.56 12.85 o -29 1 1 0.13 -3.14 10.10 o -27 1 1 146.17 137.96 11.93 o -25 1 1 939.08 901.58 23.43 o -23 1 1 18.91 13.33 7.33 o -21 1 1 1132.24 1090.66 20.43 o -19 1 1 6408.34 6720.92 129.86 o -17 1 1 33.69 36.88 4.99 o -15 1 1 2209.51 2159.11 30.92 o -13 1 1 143.45 188.15 7.10 o -11 1 1 13933.12 14176.60 175.14 o -9 1 1 9694.82 9669.85 119.85 o -7 1 1 6444.36 6957.53 86.31 o -5 1 1 41736.16 39606.51 553.57 o -3 1 1 6024.82 5718.03 78.75 o -1 1 1 15952.04 15589.06 211.68 o 1 1 1 12695.65 12055.59 135.45 o 3 1 1 9047.71 8946.40 99.58 o 5 1 1 15955.92 15553.88 173.10 o 7 1 1 8411.16 8180.35 92.23 o 9 1 1 0.20 -2.90 2.90 o 11 1 1 5645.27 6056.75 70.04 o 13 1 1 23.26 19.51 3.87 o 15 1 1 750.88 719.66 13.64 o 17 1 1 2999.61 2908.90 37.34 o 19 1 1 43.60 28.24 5.17 o 21 1 1 45.41 36.58 5.93 o 23 1 1 532.52 514.86 13.43 o 25 1 1 507.13 521.01 14.47 o 27 1 1 427.22 463.84 14.10 o 29 1 1 45.32 44.51 7.69 o 31 1 1 0.48 -7.40 7.40 o -32 2 1 131.71 162.23 14.59 o -30 2 1 119.83 142.71 16.42 o -28 2 1 98.18 90.52 10.97 o -26 2 1 212.28 225.91 20.72 o -24 2 1 265.50 275.09 11.59 o -22 2 1 0.70 -5.31 5.31 o -20 2 1 1903.91 1977.70 30.49 o -18 2 1 24.95 25.28 4.73 o -16 2 1 1459.83 1546.50 23.90 o -14 2 1 3862.16 3845.28 51.01 o -12 2 1 1371.80 1473.14 21.69 o -10 2 1 207.44 196.31 5.98 o -8 2 1 0.73 4.05 3.47 o -6 2 1 213.11 192.37 5.21 o -4 2 1 40815.49 38923.18 543.03 o -2 2 1 275.95 227.15 4.68 o 0 2 1 4023.50 3753.28 42.83 o 2 2 1 3542.31 3781.34 49.82 o 4 2 1 15508.60 15236.61 205.27 o 6 2 1 0.56 -0.56 2.66 o 8 2 1 3298.59 3350.51 36.79 o 10 2 1 4822.56 4775.39 55.77 o 12 2 1 1943.70 2058.42 29.19 o 14 2 1 1845.20 1950.24 26.01 o 16 2 1 846.02 832.07 14.44 o 18 2 1 26.92 12.48 4.84 o 20 2 1 2184.09 2112.42 40.57 o 22 2 1 208.50 210.04 9.83 o 24 2 1 592.34 615.54 19.03 o 26 2 1 32.56 36.00 6.87 o 28 2 1 39.23 43.72 7.72 o 30 2 1 282.10 322.16 23.04 o -31 3 1 373.64 391.71 19.86 o -29 3 1 113.38 123.30 12.33 o -27 3 1 74.75 75.89 10.08 o -25 3 1 26.69 39.08 9.21 o -23 3 1 215.15 186.08 13.38 o -21 3 1 3.56 1.83 4.96 o -19 3 1 10.80 13.12 5.09 o -17 3 1 352.92 317.63 9.41 o -15 3 1 3220.91 3372.13 59.18 o -13 3 1 415.62 337.51 8.33 o -11 3 1 237.98 221.83 6.46 o -9 3 1 2084.91 2041.58 27.79 o -7 3 1 536.94 528.22 12.26 o -5 3 1 3842.60 4080.29 73.95 o -3 3 1 339.71 234.56 5.32 o -1 3 1 14086.37 12714.88 157.75 o 1 3 1 13254.77 13081.44 181.60 o 3 3 1 873.06 749.70 11.71 o 5 3 1 5738.27 5591.76 66.85 o 7 3 1 115.09 106.20 4.76 o 9 3 1 4258.33 4485.25 52.52 o 11 3 1 971.41 1067.66 14.61 o 13 3 1 0.00 5.21 3.76 o 15 3 1 458.96 429.38 11.08 o 17 3 1 495.66 451.00 10.97 o 19 3 1 2398.61 2459.99 35.79 o 21 3 1 389.41 414.88 11.80 o 23 3 1 139.38 164.44 9.49 o 25 3 1 617.69 653.63 15.77 o 27 3 1 17.56 15.48 7.19 o 29 3 1 157.47 159.46 11.53 o 31 3 1 225.07 271.38 23.97 o -30 4 1 58.04 52.58 11.10 o -28 4 1 37.39 39.03 10.02 o -26 4 1 3.98 -1.94 9.24 o -24 4 1 68.98 50.73 11.19 o -22 4 1 0.06 -2.63 5.21 o -20 4 1 302.42 240.38 9.55 o -18 4 1 274.98 255.16 8.97 o -16 4 1 1661.91 1636.18 25.08 o -14 4 1 39.83 53.12 4.33 o -12 4 1 174.76 207.02 7.00 o -10 4 1 0.17 0.41 2.82 o -8 4 1 42.13 37.28 2.90 o -6 4 1 2422.02 2178.23 33.42 o -4 4 1 2840.54 2981.81 43.92 o -2 4 1 2616.96 2795.97 41.79 o 0 4 1 44.12 87.08 5.27 o 2 4 1 1881.00 2063.71 31.32 o 4 4 1 7419.45 7585.07 107.36 o 6 4 1 2213.55 2431.34 32.73 o 8 4 1 1307.03 1213.33 16.93 o 10 4 1 408.33 439.94 10.31 o 12 4 1 1220.92 1389.12 18.37 o 14 4 1 403.68 351.60 8.94 o 16 4 1 358.94 331.55 9.47 o 18 4 1 1399.86 1304.68 20.70 o 20 4 1 650.66 547.20 13.01 o 22 4 1 45.83 62.19 7.35 o 24 4 1 730.20 687.34 17.22 o 26 4 1 160.67 144.42 10.32 o 28 4 1 8.66 -0.92 9.15 o 30 4 1 67.08 94.24 12.49 o -29 5 1 183.11 176.11 18.05 o -27 5 1 55.03 57.18 11.95 o -25 5 1 2.89 6.11 7.85 o -23 5 1 166.83 160.80 15.86 o -21 5 1 975.97 1014.33 23.63 o -19 5 1 2.76 3.84 4.78 o -17 5 1 95.10 85.48 5.97 o -15 5 1 306.53 290.96 8.61 o -13 5 1 112.73 118.73 6.26 o -11 5 1 560.50 525.01 10.45 o -9 5 1 184.78 174.98 5.63 o -7 5 1 676.61 724.96 14.21 o -5 5 1 1058.70 1070.14 18.67 o -3 5 1 4038.37 4166.91 62.40 o -1 5 1 3205.11 3583.86 52.49 o 1 5 1 816.09 908.41 21.74 o 3 5 1 577.23 541.43 11.51 o 5 5 1 6215.86 6463.06 110.39 o 7 5 1 5.26 -0.31 3.42 o 9 5 1 1530.11 1719.84 31.61 o 11 5 1 50.11 50.27 4.77 o 13 5 1 1006.22 964.79 15.73 o 15 5 1 425.98 366.67 16.39 o 17 5 1 420.93 415.62 11.83 o 19 5 1 3347.14 3089.53 45.47 o 21 5 1 240.80 185.69 10.58 o 23 5 1 121.33 123.98 8.86 o 25 5 1 6.96 11.22 8.61 o 27 5 1 52.25 65.31 10.65 o 29 5 1 18.19 20.35 10.23 o -28 6 1 87.47 108.90 14.52 o -26 6 1 133.82 116.71 13.65 o -24 6 1 186.98 196.50 19.64 o -22 6 1 446.55 411.25 22.59 o -20 6 1 1138.15 1086.03 24.52 o -18 6 1 656.53 606.61 21.46 o -16 6 1 1369.61 1381.47 32.15 o -14 6 1 18.85 23.25 5.75 o -12 6 1 29.86 38.87 4.27 o -10 6 1 253.63 251.30 6.91 o -8 6 1 249.06 246.37 8.76 o -6 6 1 308.00 272.38 8.66 o -4 6 1 1494.93 1560.43 25.79 o -2 6 1 1196.51 1275.11 29.48 o 0 6 1 4736.19 4815.16 100.09 o 2 6 1 1625.19 1742.89 29.81 o 4 6 1 2479.10 2542.94 39.41 o 6 6 1 2822.66 2787.17 43.14 o 8 6 1 405.14 378.17 9.55 o 10 6 1 231.01 203.02 9.96 o 12 6 1 528.62 508.25 13.47 o 14 6 1 192.28 165.21 7.93 o 16 6 1 958.45 856.06 33.64 o 18 6 1 50.06 35.35 5.98 o 20 6 1 62.59 67.38 7.06 o 22 6 1 596.17 604.00 18.97 o 24 6 1 783.22 756.82 22.57 o 26 6 1 33.60 24.02 9.60 o 28 6 1 16.42 30.27 10.25 o -27 7 1 100.31 100.98 14.51 o -25 7 1 8.77 -9.04 9.04 o -23 7 1 106.19 95.90 12.04 o -21 7 1 130.24 139.51 13.05 o -19 7 1 5.59 7.47 8.16 o -17 7 1 91.92 96.80 11.92 o -15 7 1 84.64 98.55 8.18 o -13 7 1 157.59 171.87 7.60 o -11 7 1 87.70 80.09 5.20 o -9 7 1 334.85 310.26 10.58 o -7 7 1 1122.65 1242.30 22.62 o -5 7 1 367.24 369.28 10.54 o -3 7 1 15.71 18.24 4.21 o -1 7 1 1721.67 1895.45 30.90 o 1 7 1 503.00 523.31 15.49 o 3 7 1 1147.03 1161.31 21.15 o 5 7 1 750.13 823.37 16.85 o 7 7 1 119.71 119.19 7.88 o 9 7 1 56.80 43.99 5.21 o 11 7 1 708.86 707.43 14.65 o 13 7 1 143.00 127.77 7.65 o 15 7 1 2140.92 2191.19 30.53 o 17 7 1 538.68 553.29 14.17 o 19 7 1 164.33 164.64 11.00 o 21 7 1 0.73 -7.10 7.10 o 23 7 1 178.17 180.86 20.15 o 25 7 1 86.91 81.37 12.54 o 27 7 1 237.46 241.91 23.51 o -24 8 1 15.19 15.21 10.73 o -22 8 1 46.51 38.22 10.77 o -20 8 1 396.65 404.34 18.88 o -18 8 1 385.04 391.10 17.81 o -16 8 1 6.71 14.79 8.23 o -14 8 1 192.90 161.81 20.16 o -12 8 1 5.23 12.94 4.63 o -10 8 1 3127.68 3088.68 47.96 o -8 8 1 8.96 10.59 6.37 o -6 8 1 998.08 984.86 23.48 o -4 8 1 5029.51 4724.96 87.70 o -2 8 1 24.51 34.51 5.88 o 0 8 1 2601.27 2472.40 58.58 o 2 8 1 1.21 -0.52 4.64 o 4 8 1 533.96 529.69 13.68 o 6 8 1 1104.32 1070.88 21.15 o 8 8 1 652.08 660.14 16.14 o 10 8 1 158.30 170.97 8.84 o 12 8 1 52.36 52.29 6.00 o 14 8 1 269.81 277.94 9.92 o 16 8 1 72.08 62.57 6.37 o 18 8 1 19.56 15.28 7.75 o 20 8 1 33.62 43.18 10.41 o 22 8 1 47.86 42.98 13.25 o 24 8 1 579.30 621.17 42.98 o -23 9 1 218.15 196.96 16.62 o -21 9 1 65.80 84.54 16.79 o -19 9 1 2154.87 2158.63 69.61 o -17 9 1 35.97 22.39 8.93 o -15 9 1 2.95 12.54 9.38 o -13 9 1 231.40 227.96 18.08 o -11 9 1 7009.42 7012.99 103.94 o -9 9 1 149.51 153.03 11.95 o -7 9 1 3758.13 3672.96 66.63 o -5 9 1 16.03 25.05 6.79 o -3 9 1 670.23 655.24 18.81 o -1 9 1 2125.26 1978.12 39.25 o 1 9 1 3354.83 3427.88 62.17 o 3 9 1 2712.62 2498.79 47.62 o 5 9 1 386.35 354.83 14.40 o 7 9 1 1027.26 972.12 28.05 o 9 9 1 340.12 356.83 12.70 o 11 9 1 733.81 799.80 21.45 o 13 9 1 326.74 327.36 21.41 o 15 9 1 341.59 360.47 17.02 o 17 9 1 515.07 482.07 23.75 o 19 9 1 11.79 17.53 11.40 o 21 9 1 353.09 423.17 25.36 o 23 9 1 87.05 110.09 16.68 o -20 10 1 237.07 249.73 25.53 o -18 10 1 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