#------------------------------------------------------------------------------ #$Date: 2013-08-28 13:42:33 +0300 (Wed, 28 Aug 2013) $ #$Revision: 88054 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/77/2237749.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_2237749_Fobs loop_ _publ_author_name 'Petrus, Rafa\/l' 'Petrus, Joanna' 'Paszek, Karolina' 'Sobota, Piotr' _publ_section_title ; Diethyl(\m~3~-2-methyl-4-oxo-4H-pyran-3-olato-\k^4^O^3^,O^4^:O^3^:O^3^)tris(\m~2~-2-methyl-4-oxo-4H-pyran-3-olato-\k^3^O^3^,O^4^:O^3^)trizinc toluene disolvate ; _journal_coeditor_code AA2088 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m281 _journal_page_last m282 _journal_volume 69 _journal_year 2013 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 90.200 _cell_angle_gamma 90.000 _cell_length_a 10.1250 _cell_length_b 11.9490 _cell_length_c 34.6530 _exptl_crystal_F_000 1936.00 _reflns_d_resolution_high 0.7828 _[local]_cod_data_source_file aa2088Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' RP22.INS in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 367.34 _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+1/2' '-x, -y, -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 1104.66 1259.13 32.61 o 4 0 0 32608.20 32872.71 181.91 o 6 0 0 18.95 5.92 47.29 o 8 0 0 7325.32 6871.67 208.54 o 10 0 0 619.64 611.08 106.11 o 12 0 0 6437.09 6981.22 217.17 o 2 1 0 792.15 931.96 29.81 o 3 1 0 2411.75 2329.73 43.26 o 4 1 0 12344.67 12550.97 132.31 o 5 1 0 5.16 64.07 41.08 o 6 1 0 2609.93 2594.18 45.63 o 7 1 0 4899.91 4884.02 69.08 o 8 1 0 259.74 203.88 37.86 o 9 1 0 53.92 58.84 50.22 o 10 1 0 2258.05 2284.47 77.24 o 11 1 0 7023.91 7386.46 141.00 o 12 1 0 7.78 65.27 75.60 o 0 2 0 9918.45 9587.74 101.26 o 1 2 0 4431.89 4589.69 85.13 o 2 2 0 1000.71 987.14 38.54 o 3 2 0 8406.39 8165.37 112.44 o 4 2 0 12625.98 12152.50 88.91 o 5 2 0 118.26 205.91 43.90 o 6 2 0 1149.95 1633.27 42.77 o 7 2 0 125.76 119.15 28.52 o 8 2 0 2026.32 2021.04 39.51 o 9 2 0 2668.84 2620.47 59.67 o 10 2 0 561.09 386.98 62.93 o 11 2 0 326.65 243.43 69.59 o 12 2 0 11.83 4.50 75.54 o 1 3 0 3171.02 3762.19 87.50 o 2 3 0 4.39 7.47 31.51 o 3 3 0 3095.81 3264.94 45.57 o 4 3 0 82.59 131.15 43.35 o 5 3 0 37.78 59.89 44.46 o 6 3 0 1790.80 1683.35 43.82 o 7 3 0 10460.06 10562.27 139.28 o 8 3 0 295.35 351.32 33.60 o 9 3 0 15.88 70.24 39.36 o 10 3 0 2142.50 2141.20 67.63 o 11 3 0 28.93 193.41 70.86 o 12 3 0 265.69 293.44 90.11 o 0 4 0 33277.63 37903.88 417.13 o 1 4 0 40028.02 40561.91 305.01 o 2 4 0 1903.81 1605.39 46.33 o 3 4 0 62.57 62.76 33.92 o 4 4 0 28.89 51.65 35.93 o 5 4 0 11557.66 11624.02 100.38 o 6 4 0 309.60 314.54 31.66 o 7 4 0 3444.21 3367.03 54.01 o 8 4 0 412.20 364.84 34.81 o 9 4 0 2621.16 2494.99 46.99 o 10 4 0 112.27 228.89 46.74 o 11 4 0 3707.97 3670.46 99.75 o 12 4 0 44.45 80.12 103.51 o 1 5 0 2799.85 3200.14 86.13 o 2 5 0 477.21 346.87 40.06 o 3 5 0 10.15 122.51 45.14 o 4 5 0 2424.12 2247.74 39.60 o 5 5 0 4672.99 4908.37 62.35 o 6 5 0 1701.30 1667.30 40.38 o 7 5 0 8954.33 8962.71 186.57 o 8 5 0 1601.76 1624.94 44.96 o 9 5 0 75.41 72.06 46.39 o 10 5 0 7933.02 7899.31 206.58 o 11 5 0 117.92 1735.91 874.22 o 12 5 0 28.27 -23.62 149.05 o 0 6 0 8709.89 9635.46 166.12 o 1 6 0 11923.94 11861.82 193.11 o 2 6 0 191.53 219.09 42.76 o 3 6 0 7342.93 8108.74 97.77 o 4 6 0 27259.62 27784.10 265.51 o 5 6 0 122.43 93.45 29.24 o 6 6 0 9043.10 9032.71 98.88 o 7 6 0 1814.58 1831.85 50.63 o 8 6 0 9931.78 9615.43 92.32 o 9 6 0 268.69 206.09 52.82 o 10 6 0 84.23 243.43 57.49 o 11 6 0 2053.05 2147.44 169.97 o 1 7 0 2667.04 2565.35 40.09 o 2 7 0 4878.67 4735.77 46.06 o 3 7 0 8718.86 8680.80 62.15 o 4 7 0 216.09 167.48 31.83 o 5 7 0 5619.03 5671.01 81.99 o 6 7 0 457.50 404.78 40.09 o 7 7 0 20698.26 20488.05 220.70 o 8 7 0 3547.56 3641.96 87.53 o 9 7 0 900.04 787.09 63.18 o 10 7 0 33.85 69.56 87.20 o 11 7 0 2652.50 2877.88 266.76 o 0 8 0 33445.34 34280.98 341.50 o 1 8 0 2367.67 2599.20 38.69 o 2 8 0 44.97 75.17 30.94 o 3 8 0 4439.45 4395.96 52.74 o 4 8 0 4231.44 4268.75 53.52 o 5 8 0 2016.29 2021.80 53.62 o 6 8 0 4.35 11.71 57.21 o 7 8 0 173.04 138.49 64.61 o 8 8 0 1514.41 1477.28 77.60 o 9 8 0 579.53 538.75 73.86 o 10 8 0 662.42 780.77 127.13 o 11 8 0 809.04 817.45 105.84 o 1 9 0 5045.19 4885.24 59.84 o 2 9 0 377.81 340.92 34.88 o 3 9 0 3122.39 3202.61 56.13 o 4 9 0 250.19 251.94 48.14 o 5 9 0 2396.06 2402.32 59.61 o 6 9 0 341.86 313.89 56.66 o 7 9 0 167.81 151.54 68.15 o 8 9 0 507.79 443.00 74.56 o 9 9 0 179.18 183.71 78.50 o 10 9 0 208.21 548.75 157.16 o 0 10 0 11612.43 11936.05 166.49 o 1 10 0 2056.72 2083.27 49.58 o 2 10 0 329.11 332.77 45.57 o 3 10 0 4406.25 4542.95 72.99 o 4 10 0 249.46 533.77 55.48 o 5 10 0 540.33 599.44 54.93 o 6 10 0 1684.93 1591.35 69.09 o 7 10 0 1644.12 1703.42 110.39 o 8 10 0 462.69 552.90 70.79 o 9 10 0 194.41 179.98 70.72 o 1 11 0 22.57 28.23 46.45 o 2 11 0 156.18 107.51 45.35 o 3 11 0 12.97 104.57 55.80 o 4 11 0 1082.12 1167.25 64.07 o 5 11 0 182.89 307.62 62.89 o 6 11 0 8015.75 7915.76 128.06 o 7 11 0 973.17 1108.70 81.51 o 8 11 0 3059.86 3067.50 96.36 o 0 12 0 3041.40 3237.72 127.15 o 1 12 0 4125.75 4318.03 82.28 o 2 12 0 7220.40 7297.73 86.37 o 3 12 0 1176.83 1220.08 65.83 o 4 12 0 0.41 209.17 66.02 o 5 12 0 428.06 328.36 66.09 o 6 12 0 19.45 14.25 68.20 o 7 12 0 1777.82 1668.47 83.01 o 1 13 0 2537.75 2309.33 77.06 o 2 13 0 32.65 68.87 71.19 o 3 13 0 439.10 458.41 66.70 o 4 13 0 3020.46 3520.67 87.88 o 5 13 0 696.68 831.52 74.87 o 6 13 0 679.59 642.44 77.09 o 0 14 0 814.75 741.22 89.34 o 1 14 0 1770.80 1798.23 78.96 o 2 14 0 114.17 46.15 73.36 o 3 14 0 20.08 106.42 78.18 o 4 14 0 908.74 949.42 85.87 o 5 14 0 489.87 456.77 85.35 o 1 15 0 18.61 55.73 67.27 o 2 15 0 106.89 151.04 80.25 o -11 0 1 152.08 288.72 100.84 o -9 0 1 3765.46 3628.29 175.81 o -7 0 1 265.53 384.27 45.62 o -5 0 1 1791.16 1848.36 72.21 o -3 0 1 48.05 53.42 42.76 o 3 0 1 8330.96 8397.10 79.54 o 5 0 1 558.88 309.81 47.92 o 7 0 1 6959.09 6706.92 89.13 o 9 0 1 160.97 217.13 65.47 o 11 0 1 14598.30 14682.32 298.33 o -12 1 1 691.72 735.75 78.36 o -11 1 1 634.74 793.79 112.32 o -10 1 1 4149.21 4179.37 85.52 o -9 1 1 327.62 338.63 56.33 o -8 1 1 122.36 133.27 37.78 o -7 1 1 5611.75 5889.82 70.64 o -6 1 1 1984.85 1770.25 41.38 o -5 1 1 14178.18 14288.01 176.77 o -4 1 1 8237.32 8192.32 64.69 o -3 1 1 29243.80 29102.33 139.80 o -2 1 1 40.72 71.62 26.04 o 2 1 1 21575.68 22145.07 120.55 o 3 1 1 3345.48 3387.39 71.51 o 4 1 1 4876.81 5596.14 177.96 o 5 1 1 3728.46 3690.38 94.78 o 6 1 1 21.27 113.57 29.88 o 7 1 1 3439.55 3447.30 47.17 o 8 1 1 891.83 839.28 45.42 o 9 1 1 2923.32 3112.19 66.89 o 10 1 1 9170.99 9266.74 136.08 o 11 1 1 2568.34 2796.22 110.25 o 12 1 1 1064.18 1183.41 84.11 o -12 2 1 450.99 485.06 91.85 o -11 2 1 75.57 16.06 67.53 o -10 2 1 188.55 249.61 63.15 o -9 2 1 4.25 54.73 45.84 o -8 2 1 250.76 265.44 31.64 o -7 2 1 541.81 619.49 31.10 o -6 2 1 17433.27 17630.63 123.37 o -5 2 1 10156.02 10514.31 99.10 o -4 2 1 21831.72 20519.03 115.53 o -3 2 1 16973.44 17094.85 112.81 o -2 2 1 6850.38 7230.48 116.26 o -1 2 1 45.64 90.53 25.80 o 0 2 1 6117.36 6166.53 74.86 o 1 2 1 10278.08 10140.85 88.60 o 2 2 1 13283.71 13750.02 72.36 o 3 2 1 47932.61 47597.28 492.13 o 4 2 1 2029.58 1881.75 50.97 o 5 2 1 222.38 257.43 44.54 o 6 2 1 3774.72 3783.66 52.27 o 7 2 1 9619.14 9738.34 97.48 o 8 2 1 11568.75 11135.45 159.90 o 9 2 1 277.01 338.56 52.95 o 10 2 1 360.33 293.29 63.96 o 11 2 1 1702.83 1679.20 103.78 o 12 2 1 1174.64 1157.33 98.60 o -12 3 1 35.49 92.58 88.47 o -11 3 1 8125.03 8132.96 158.36 o -10 3 1 101.26 133.61 55.85 o -9 3 1 162.07 190.60 39.65 o -8 3 1 8628.51 8408.46 119.86 o -7 3 1 14792.71 14406.65 221.76 o -6 3 1 318.94 292.06 35.72 o -5 3 1 923.79 887.89 52.33 o -4 3 1 1467.36 1715.68 52.53 o -3 3 1 1572.38 1370.98 39.34 o -2 3 1 9853.36 9713.39 69.24 o -1 3 1 7952.92 8115.37 83.15 o 0 3 1 30735.48 32146.26 293.03 o 1 3 1 20845.09 20447.58 207.93 o 2 3 1 650.16 817.04 33.47 o 3 3 1 1636.05 1728.95 38.19 o 4 3 1 5236.35 5271.89 135.43 o 5 3 1 3181.94 2919.06 72.45 o 6 3 1 6866.54 6686.65 62.15 o 7 3 1 2582.21 2627.64 50.16 o 8 3 1 135.51 79.87 32.07 o 9 3 1 685.73 598.19 38.24 o 10 3 1 71.86 42.37 56.63 o 11 3 1 1693.53 1700.03 79.14 o 12 3 1 1536.43 1530.09 95.28 o -12 4 1 3096.38 3201.03 110.54 o -11 4 1 400.34 369.97 84.26 o -10 4 1 8527.80 8329.33 133.83 o -9 4 1 619.46 575.68 38.75 o -8 4 1 476.75 515.09 35.75 o -7 4 1 812.65 810.04 33.28 o -6 4 1 116.75 167.00 30.25 o -5 4 1 2924.48 3113.65 55.86 o -4 4 1 517.29 577.69 40.94 o -3 4 1 719.34 742.46 42.30 o -2 4 1 173.90 242.32 36.48 o -1 4 1 9071.08 9415.97 116.13 o 0 4 1 38724.72 38575.68 242.44 o 1 4 1 4265.93 4224.39 61.17 o 2 4 1 21342.99 21331.97 317.68 o 3 4 1 28.62 31.51 32.14 o 4 4 1 22994.12 21252.93 309.94 o 5 4 1 2161.16 2166.62 39.54 o 6 4 1 1572.11 1609.06 36.89 o 7 4 1 37.46 56.93 28.20 o 8 4 1 1070.60 925.90 37.20 o 9 4 1 4.25 32.41 36.11 o 10 4 1 890.67 835.19 56.57 o 11 4 1 1020.30 1104.43 84.70 o 12 4 1 3138.96 3289.67 197.16 o -12 5 1 153.19 329.35 165.31 o -11 5 1 15380.85 15892.52 425.00 o -10 5 1 2409.30 2210.92 62.08 o -9 5 1 418.19 354.01 42.90 o -8 5 1 1811.37 1603.39 53.41 o -7 5 1 411.42 392.86 35.11 o -6 5 1 674.72 672.68 36.85 o -5 5 1 12091.23 12638.86 103.86 o -4 5 1 2723.68 2812.88 45.53 o -3 5 1 8079.75 8326.38 197.58 o -2 5 1 8234.62 8664.46 145.25 o -1 5 1 539.78 594.07 42.99 o 0 5 1 3088.20 3552.65 71.67 o 1 5 1 94229.70 101174.45 255.12 o 2 5 1 214.75 185.72 37.00 o 3 5 1 24729.46 25194.71 297.93 o 4 5 1 3751.69 3667.16 45.18 o 5 5 1 3518.88 3541.70 42.97 o 6 5 1 7532.86 7227.34 62.12 o 7 5 1 46.84 143.40 33.34 o 8 5 1 9.75 44.04 37.03 o 9 5 1 658.12 636.81 48.28 o 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1496.17 1416.30 71.38 o 8 8 1 1225.63 1253.59 75.46 o 9 8 1 11.67 23.99 69.89 o 10 8 1 228.83 228.17 95.56 o 11 8 1 5115.38 5608.00 225.23 o -10 9 1 3278.75 3580.06 139.44 o -9 9 1 161.90 154.73 77.59 o -8 9 1 63.17 47.30 71.68 o -7 9 1 207.11 312.05 70.42 o -6 9 1 3174.41 3456.10 74.13 o -5 9 1 2096.22 2119.15 64.28 o -4 9 1 5446.15 5615.11 75.02 o -3 9 1 4050.81 4140.96 74.62 o -2 9 1 441.60 430.28 35.66 o -1 9 1 929.56 939.69 38.80 o 0 9 1 13912.97 13869.89 140.33 o 1 9 1 375.99 505.52 36.80 o 2 9 1 772.46 779.28 39.30 o 3 9 1 1822.31 1902.76 49.97 o 4 9 1 34.60 52.41 46.65 o 5 9 1 816.94 841.51 51.14 o 6 9 1 1901.14 1917.33 64.43 o 7 9 1 7.33 -1.95 56.30 o 8 9 1 3.11 52.02 73.93 o 9 9 1 151.32 125.16 77.31 o 10 9 1 4913.83 4469.39 168.49 o -9 10 1 190.53 255.45 82.57 o -8 10 1 837.32 859.08 72.80 o -7 10 1 1798.95 1811.17 78.88 o -6 10 1 4108.40 3789.59 84.24 o -5 10 1 825.74 772.57 59.45 o -4 10 1 17412.48 17472.14 120.18 o -3 10 1 576.17 601.75 48.42 o -2 10 1 175.05 135.57 44.10 o -1 10 1 1242.53 1295.61 48.95 o 0 10 1 789.80 806.05 63.00 o 1 10 1 655.03 677.20 42.57 o 2 10 1 969.96 962.08 45.15 o 3 10 1 386.69 459.80 48.28 o 4 10 1 2419.93 2451.32 64.90 o 5 10 1 6609.77 6692.05 97.90 o 6 10 1 80.89 106.84 58.37 o 7 10 1 86.98 299.60 65.86 o 8 10 1 7895.96 8314.71 131.25 o 9 10 1 29.28 -58.96 69.49 o -8 11 1 1336.49 1644.10 90.48 o -7 11 1 7544.68 7740.59 132.51 o -6 11 1 512.59 558.44 67.67 o -5 11 1 9664.47 9498.70 123.66 o -4 11 1 25.02 135.07 57.08 o -3 11 1 10993.45 11463.39 147.09 o -2 11 1 431.72 403.53 46.75 o -1 11 1 433.52 476.06 48.82 o 0 11 1 1542.54 1640.66 61.25 o 1 11 1 5313.05 5288.47 67.46 o 2 11 1 18.31 41.52 45.25 o 3 11 1 0.41 -18.21 54.16 o 4 11 1 1437.68 1648.29 67.11 o 5 11 1 4192.37 4334.02 78.81 o 6 11 1 63.31 254.00 65.24 o 7 11 1 1539.37 1740.63 82.60 o 8 11 1 329.40 442.24 90.82 o -7 12 1 1364.79 1377.47 81.58 o -6 12 1 1792.83 1755.40 79.51 o -5 12 1 314.91 305.81 67.31 o -4 12 1 7651.97 7771.72 101.58 o -3 12 1 237.80 367.03 61.92 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900.08 798.24 66.60 o -4 7 28 4274.18 4091.06 82.17 o -3 7 28 2467.76 2429.20 76.80 o -2 7 28 559.13 462.46 62.74 o -1 7 28 205.57 180.65 51.28 o 0 7 28 309.94 236.25 68.18 o 1 7 28 3797.02 3596.57 92.40 o 2 7 28 3384.88 3158.53 152.87 o 3 7 28 8.97 8.92 70.85 o 4 7 28 227.94 215.94 72.82 o 5 7 28 2235.67 2126.55 119.85 o 6 7 28 3.00 81.63 72.37 o 7 7 28 263.60 295.96 79.50 o 8 7 28 196.81 236.27 83.71 o -7 8 28 46.03 34.36 100.18 o -6 8 28 5474.06 5476.76 177.70 o -5 8 28 3.15 -16.70 92.92 o -4 8 28 312.95 336.56 90.19 o -3 8 28 1963.37 1840.45 89.18 o -2 8 28 121.49 105.01 71.25 o -1 8 28 501.83 416.85 62.90 o 0 8 28 6.49 27.95 65.37 o 1 8 28 887.54 758.46 75.00 o 2 8 28 67.00 52.68 73.80 o 3 8 28 926.26 1020.61 90.98 o 4 8 28 2154.68 2219.92 102.73 o 5 8 28 112.97 52.77 97.67 o 6 8 28 157.71 130.56 100.18 o 7 8 28 56.87 105.56 79.36 o -6 9 28 24.42 93.84 99.50 o -5 9 28 1374.71 1526.38 118.76 o -4 9 28 135.67 79.39 91.26 o -3 9 28 4138.46 4153.04 120.71 o -2 9 28 595.88 583.11 80.87 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