#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2011574.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_2011574_Fobs loop_ _publ_author_name 'Bolte, Michael' 'Degen, Alexander' 'Egert, Ernst' _publ_section_title ; Diels--Alder adducts of maleic anhydride and dienes: new compounds by crystallization ; _journal_issue 11 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1338 _journal_page_last 1342 _journal_volume 56 _journal_year 2000 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 100.530 _cell_angle_beta 94.000 _cell_angle_gamma 95.060 _cell_length_a 8.6160 _cell_length_b 9.2810 _cell_length_c 10.4600 _exptl_crystal_F_000 436.00 _reflns_d_resolution_high 0.8401 _[local]_cod_data_source_file sk1412Vsup7.hkl _[local]_cod_data_source_block V #BEGIN Tags that were not found in dictionaries: _shelx_title ' ad7 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 146.63 _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 0 228.93 248.87 8.11 o 2 0 0 209.80 184.36 10.42 o 3 0 0 63.41 73.03 12.74 o 4 0 0 131.34 122.50 16.27 o 5 0 0 2067.06 2191.57 72.23 o 6 0 0 746.93 785.47 34.36 o 7 0 0 1564.64 1543.83 54.72 o 8 0 0 56.86 3.10 33.99 o 9 0 0 4.44 19.35 51.05 o 10 0 0 307.21 245.93 168.96 o -10 1 0 141.98 162.60 59.59 o -9 1 0 1.57 37.80 49.77 o -8 1 0 612.43 654.81 49.49 o -7 1 0 497.23 509.19 38.16 o -6 1 0 6.12 -14.06 19.33 o -5 1 0 64.61 11.61 16.68 o -4 1 0 0.18 13.91 14.40 o -3 1 0 6363.59 6395.93 90.23 o -2 1 0 623.20 621.42 23.02 o -1 1 0 4274.43 4180.20 48.59 o 0 1 0 450.74 387.03 45.05 o 1 1 0 5132.10 4909.52 60.51 o 2 1 0 161.87 167.25 10.70 o 3 1 0 386.78 383.46 16.87 o 4 1 0 11.60 37.21 18.09 o 5 1 0 442.61 435.89 25.21 o 6 1 0 1917.46 2032.28 54.81 o 7 1 0 303.41 344.80 34.70 o 8 1 0 3.99 55.22 41.19 o 9 1 0 17.92 74.97 63.29 o 10 1 0 96.43 38.74 125.04 o -10 2 0 549.37 423.22 66.57 o -9 2 0 8.32 49.61 71.21 o -8 2 0 310.16 310.42 41.13 o -7 2 0 13.89 48.22 30.25 o -6 2 0 70.03 57.29 25.77 o -5 2 0 1150.62 1268.34 59.25 o -4 2 0 687.96 850.63 18.83 o -3 2 0 5190.69 5796.29 209.77 o -2 2 0 1206.22 1307.36 26.90 o -1 2 0 237.75 228.10 10.51 o 0 2 0 1310.12 1186.16 26.57 o 1 2 0 2695.59 2400.60 31.32 o 2 2 0 166.17 167.72 11.57 o 3 2 0 447.22 464.39 31.01 o 4 2 0 559.09 592.15 23.39 o 5 2 0 48.90 24.16 24.04 o 6 2 0 17.26 -17.43 29.45 o 7 2 0 1152.96 1194.23 44.65 o 8 2 0 247.17 191.43 51.94 o 9 2 0 22.24 -12.76 80.02 o -10 3 0 632.22 513.23 71.04 o -9 3 0 47.21 79.81 38.21 o -8 3 0 37.25 19.58 29.60 o -7 3 0 346.55 284.07 31.32 o -6 3 0 291.34 317.36 31.92 o -5 3 0 4956.71 5107.56 119.03 o -4 3 0 939.27 951.32 31.98 o -3 3 0 880.94 830.57 53.95 o -2 3 0 251.33 254.76 14.91 o -1 3 0 593.10 615.30 19.20 o 0 3 0 13588.50 12164.80 163.05 o 1 3 0 2016.26 1895.41 66.39 o 2 3 0 2460.05 2369.19 55.35 o 3 3 0 224.24 247.17 19.86 o 4 3 0 624.55 650.89 24.55 o 5 3 0 61.05 81.71 21.51 o 6 3 0 333.87 268.01 33.10 o 7 3 0 99.70 44.51 59.14 o 8 3 0 193.87 193.24 59.71 o 9 3 0 19.16 137.61 107.03 o -9 4 0 76.13 61.11 43.86 o -8 4 0 629.97 584.71 49.34 o -7 4 0 24.93 22.23 35.53 o -6 4 0 1040.58 1058.72 45.78 o -5 4 0 108.26 140.18 26.25 o -4 4 0 10.02 15.67 28.62 o -3 4 0 137.39 165.39 30.78 o -2 4 0 846.00 816.32 24.14 o -1 4 0 149.66 145.00 16.68 o 0 4 0 2065.33 2194.87 36.72 o 1 4 0 1634.77 1565.45 30.01 o 2 4 0 82.23 107.45 13.18 o 3 4 0 2462.15 2403.45 79.73 o 4 4 0 351.10 330.97 28.80 o 5 4 0 24.27 -22.87 22.87 o 6 4 0 2685.13 2722.23 70.29 o 7 4 0 396.10 393.22 52.79 o 8 4 0 9.02 -24.80 48.76 o 9 4 0 25.92 120.49 84.99 o -9 5 0 0.41 -37.68 37.68 o -8 5 0 332.12 302.68 43.49 o -7 5 0 36.13 12.38 39.65 o -6 5 0 86.75 70.60 33.79 o -5 5 0 165.68 217.36 49.66 o -4 5 0 63.31 50.52 23.62 o -3 5 0 365.23 355.18 23.24 o -2 5 0 175.22 172.51 17.20 o -1 5 0 51.01 52.19 15.96 o 0 5 0 245.86 213.07 16.69 o 1 5 0 6953.72 6767.29 143.68 o 2 5 0 120.79 80.45 17.59 o 3 5 0 920.70 953.87 38.47 o 4 5 0 510.16 500.90 32.94 o 5 5 0 32.87 16.25 43.45 o 6 5 0 83.47 77.98 50.71 o 7 5 0 75.95 78.63 45.58 o 8 5 0 42.05 30.66 94.52 o -9 6 0 100.93 83.36 49.02 o -8 6 0 6.04 71.02 53.14 o -7 6 0 310.98 276.37 40.81 o -6 6 0 291.75 269.38 35.33 o -5 6 0 1382.18 1355.21 50.23 o -4 6 0 1617.28 1784.17 53.72 o -3 6 0 27.94 19.54 19.49 o -2 6 0 165.19 124.86 21.94 o -1 6 0 0.24 30.59 22.51 o 0 6 0 2078.31 2024.26 42.84 o 1 6 0 103.42 98.12 18.81 o 2 6 0 340.99 308.18 27.03 o 3 6 0 805.49 745.39 34.05 o 4 6 0 7.48 41.27 31.36 o 5 6 0 107.90 122.17 34.97 o 6 6 0 20.97 27.42 42.01 o 7 6 0 111.55 39.19 50.73 o -8 7 0 201.16 149.24 48.66 o -7 7 0 382.74 416.35 51.06 o -6 7 0 0.03 -60.52 60.52 o -5 7 0 196.97 173.12 43.77 o -4 7 0 856.06 874.76 44.92 o -3 7 0 457.25 538.45 60.81 o -2 7 0 2.30 9.31 21.29 o -1 7 0 44.62 20.10 17.93 o 0 7 0 663.82 645.62 47.26 o 1 7 0 499.54 587.04 34.67 o 2 7 0 1376.30 1271.27 58.00 o 3 7 0 17.47 41.99 25.79 o 4 7 0 141.43 82.97 32.19 o 5 7 0 152.93 113.28 37.78 o 6 7 0 269.02 211.69 51.35 o 7 7 0 340.57 252.57 85.84 o -7 8 0 39.39 32.76 47.25 o -6 8 0 3.71 -31.29 43.99 o -5 8 0 122.10 131.67 39.01 o -4 8 0 395.82 485.87 44.44 o -3 8 0 3.38 19.58 34.82 o -2 8 0 60.97 57.51 31.27 o -1 8 0 264.31 265.63 27.75 o 0 8 0 37.12 105.41 43.58 o 1 8 0 709.22 716.48 37.75 o 2 8 0 0.82 10.00 26.21 o 3 8 0 312.18 257.39 31.74 o 4 8 0 167.79 188.47 40.44 o 5 8 0 382.93 334.70 55.10 o 6 8 0 4.61 -50.31 50.31 o -6 9 0 19.07 20.96 66.23 o -5 9 0 53.14 92.34 43.28 o -4 9 0 189.46 183.30 42.84 o -3 9 0 70.09 81.63 51.91 o -2 9 0 8.87 -12.25 29.69 o -1 9 0 4.31 -20.55 34.06 o 0 9 0 171.46 226.23 52.35 o 1 9 0 136.71 90.56 30.90 o 2 9 0 103.15 69.49 36.75 o 3 9 0 118.79 94.30 36.24 o 4 9 0 294.76 264.46 45.12 o -4 10 0 5.85 -55.80 55.80 o -3 10 0 712.86 798.44 67.17 o -2 10 0 5.16 4.01 32.96 o -1 10 0 418.16 514.54 49.10 o 0 10 0 22.70 71.04 35.01 o 1 10 0 82.49 47.77 35.17 o 2 10 0 20.34 10.97 42.99 o 3 10 0 154.14 146.50 41.00 o -3 -10 1 7.11 -37.47 38.31 o -2 -10 1 23.87 47.52 41.17 o -1 -10 1 39.04 68.91 90.72 o 0 -10 1 33.79 87.20 35.92 o 1 -10 1 267.06 303.40 48.73 o 2 -10 1 657.58 746.48 53.75 o 3 -10 1 90.45 44.22 56.21 o 4 -10 1 0.05 -17.65 53.77 o 5 -10 1 13.00 16.82 50.02 o -5 -9 1 0.09 34.16 49.86 o -4 -9 1 153.14 242.86 71.34 o -3 -9 1 95.50 124.85 34.99 o -2 -9 1 317.71 338.01 38.08 o -1 -9 1 588.13 609.48 41.01 o 0 -9 1 782.86 827.69 42.61 o 1 -9 1 97.44 168.80 33.00 o 2 -9 1 303.36 330.13 64.16 o 3 -9 1 119.16 95.62 35.20 o 4 -9 1 4.76 -9.16 34.15 o 5 -9 1 12.36 43.16 61.99 o 6 -9 1 108.24 84.84 60.23 o -6 -8 1 13.60 47.17 52.09 o -5 -8 1 20.62 -2.70 44.14 o -4 -8 1 211.43 115.07 42.23 o -3 -8 1 233.63 197.04 32.28 o -2 -8 1 11.57 -27.23 27.23 o -1 -8 1 548.34 583.79 37.46 o 0 -8 1 96.08 111.53 30.91 o 1 -8 1 307.45 350.34 28.85 o 2 -8 1 86.09 50.81 26.58 o 3 -8 1 585.40 552.56 42.92 o 4 -8 1 129.69 156.18 54.54 o 5 -8 1 141.95 215.36 40.87 o 6 -8 1 238.61 224.18 63.95 o 7 -8 1 5.98 -39.70 43.62 o -7 -7 1 13.90 -71.40 71.40 o -6 -7 1 6.38 70.98 45.75 o -5 -7 1 15.69 -18.73 47.98 o -4 -7 1 964.17 856.43 63.14 o -3 -7 1 92.00 95.69 39.52 o -2 -7 1 60.58 31.65 22.79 o -1 -7 1 530.32 568.54 33.82 o 0 -7 1 217.70 211.78 21.95 o 1 -7 1 666.89 663.81 32.20 o 2 -7 1 5.09 4.77 23.69 o 3 -7 1 1318.22 1311.36 49.49 o 4 -7 1 3.13 9.99 31.34 o 5 -7 1 256.85 238.24 41.67 o 6 -7 1 250.95 315.10 39.95 o 7 -7 1 0.07 9.96 38.31 o 8 -7 1 269.85 253.81 51.75 o -8 -6 1 181.69 223.34 68.34 o -7 -6 1 198.79 257.31 58.66 o -6 -6 1 81.50 95.35 68.35 o -5 -6 1 565.71 558.01 48.93 o -4 -6 1 296.41 323.98 32.23 o -3 -6 1 17.88 56.88 25.48 o -2 -6 1 202.95 212.14 25.22 o -1 -6 1 1124.44 1180.20 34.44 o 0 -6 1 1391.99 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596.05 596.61 29.67 o -1 -4 1 1216.80 1292.33 25.59 o 0 -4 1 3628.84 3686.19 49.38 o 1 -4 1 5.62 13.28 11.63 o 2 -4 1 268.37 254.85 17.11 o 3 -4 1 1517.40 1600.05 41.67 o 4 -4 1 24.82 3.34 19.23 o 5 -4 1 879.49 848.84 34.65 o 6 -4 1 165.04 209.71 29.87 o 7 -4 1 863.41 855.47 41.10 o 8 -4 1 9.21 33.60 33.34 o 9 -4 1 504.58 606.74 51.86 o -9 -3 1 10.37 -12.20 54.89 o -8 -3 1 285.21 282.67 73.17 o -7 -3 1 98.78 32.89 42.55 o -6 -3 1 52.40 60.52 31.66 o -5 -3 1 3385.67 3654.59 64.39 o -4 -3 1 702.77 723.14 25.73 o -3 -3 1 425.59 446.18 18.87 o -2 -3 1 36.80 46.89 14.75 o -1 -3 1 1103.32 1181.57 19.71 o 0 -3 1 3405.92 3190.08 72.03 o 1 -3 1 1599.86 1451.79 42.33 o 2 -3 1 16209.18 15345.26 186.79 o 3 -3 1 0.79 42.20 25.48 o 4 -3 1 0.33 -8.50 18.56 o 5 -3 1 0.18 -4.72 22.14 o 6 -3 1 4.20 28.06 28.68 o 7 -3 1 198.47 184.65 46.19 o 8 -3 1 211.61 190.97 37.70 o 9 -3 1 0.63 21.34 48.95 o 10 -3 1 43.98 24.69 52.82 o -9 -2 1 156.37 69.59 106.61 o -8 -2 1 291.78 355.48 53.90 o -7 -2 1 199.52 198.16 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1 1 323.01 390.78 13.17 o 0 1 1 3229.26 3101.40 56.68 o 1 1 1 153.98 136.00 9.30 o 2 1 1 5956.78 5681.09 79.62 o 3 1 1 1369.28 1546.37 38.01 o 4 1 1 42.19 37.32 15.26 o 5 1 1 1150.58 1249.83 34.75 o 6 1 1 1709.42 1671.76 58.11 o 7 1 1 1388.35 1539.56 55.25 o 8 1 1 53.48 97.85 41.97 o 9 1 1 133.33 -21.58 82.40 o -10 2 1 303.61 368.87 69.41 o -9 2 1 5.90 -32.85 43.20 o -8 2 1 54.54 -2.71 35.71 o -7 2 1 1110.67 1129.77 46.92 o -6 2 1 65.54 83.04 41.76 o -5 2 1 98.01 95.32 17.01 o -4 2 1 3431.51 3557.36 69.96 o -3 2 1 6991.38 6662.71 100.21 o -2 2 1 1266.59 1373.73 30.65 o -1 2 1 827.90 811.59 25.48 o 0 2 1 4429.50 4185.53 52.44 o 1 2 1 870.95 843.38 25.68 o 2 2 1 1903.92 1949.29 34.03 o 3 2 1 13141.56 13700.88 184.69 o 4 2 1 181.09 205.63 19.72 o 5 2 1 13.80 10.98 19.03 o 6 2 1 38.30 30.54 25.31 o 7 2 1 169.70 162.44 41.42 o 8 2 1 244.61 299.16 48.12 o 9 2 1 0.90 -81.38 81.38 o -10 3 1 1.08 -20.22 54.17 o -9 3 1 67.87 -9.89 45.95 o -8 3 1 4.71 46.10 34.26 o -7 3 1 15.09 6.57 36.03 o -6 3 1 117.44 99.68 26.23 o -5 3 1 4184.32 4029.93 74.96 o -4 3 1 28.26 23.51 18.14 o -3 3 1 435.15 408.89 18.38 o -2 3 1 1.88 13.06 13.32 o -1 3 1 1707.05 1666.03 31.99 o 0 3 1 2622.55 2537.13 37.52 o 1 3 1 382.57 362.11 16.73 o 2 3 1 37.73 26.45 13.99 o 3 3 1 59.79 47.02 31.29 o 4 3 1 1038.27 1013.09 29.52 o 5 3 1 28.65 35.04 24.67 o 6 3 1 326.88 392.04 39.57 o 7 3 1 29.97 -24.18 34.63 o 8 3 1 896.20 782.06 83.28 o 9 3 1 234.10 147.64 121.13 o -9 4 1 41.28 -39.09 39.09 o -8 4 1 2485.26 2408.27 73.86 o -7 4 1 134.64 176.73 36.37 o -6 4 1 290.70 341.26 36.50 o -5 4 1 296.97 279.69 43.84 o -4 4 1 727.95 693.86 26.81 o -3 4 1 4576.84 4566.97 72.39 o -2 4 1 808.13 858.40 25.61 o -1 4 1 198.37 227.61 16.78 o 0 4 1 436.62 499.66 17.10 o 1 4 1 15.81 -11.03 11.68 o 2 4 1 737.23 672.22 25.96 o 3 4 1 93.15 90.03 27.00 o 4 4 1 700.93 691.22 46.27 o 5 4 1 112.75 163.59 40.95 o 6 4 1 519.18 590.93 42.78 o 7 4 1 630.65 721.24 73.25 o 8 4 1 2.72 46.17 65.64 o -9 5 1 134.46 109.36 47.21 o -8 5 1 179.54 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