#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2201699.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_2201699_Fobs loop_ _publ_author_name 'Rajagopal, K.' 'Krishnakumar, R. V.' 'Subha Nandhini, M.' 'Kannan, S.' 'Natarajan, S.' _publ_section_title ; Aquabis(1,3-diphenylpropane-1,3-dionato-O,O')dioxouranium(VI) benzo-15-crown-5 ; _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m316 _journal_page_last m318 _journal_volume 58 _journal_year 2002 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 73.590 _cell_angle_beta 81.200 _cell_angle_gamma 81.890 _cell_length_a 9.2102 _cell_length_b 12.1214 _cell_length_c 19.3744 _exptl_crystal_F_000 992.00 _reflns_d_resolution_high 0.8420 _[local]_cod_data_source_file ya6099Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' URANIUM II IN P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 274.19 _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 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3.78 41.87 74.88 o -9 2 0 497.69 466.68 66.33 o -8 2 0 2466.29 2653.09 77.44 o -7 2 0 6780.62 6675.98 144.20 o -6 2 0 19.82 55.97 54.80 o -5 2 0 8857.62 8773.85 128.61 o -4 2 0 15997.28 15857.44 148.15 o -3 2 0 15111.63 15053.01 128.29 o -2 2 0 22.98 6.20 19.33 o -1 2 0 74915.18 73656.30 957.92 o 0 2 0 7410.52 7746.99 120.81 o 1 2 0 2464.97 2751.57 47.96 o 2 2 0 11277.11 11470.62 91.01 o 3 2 0 16733.08 15808.09 123.27 o 4 2 0 21254.50 21304.62 162.15 o 5 2 0 1512.27 1327.93 42.83 o 6 2 0 1588.75 1548.40 51.49 o 7 2 0 3462.77 3639.96 98.59 o 8 2 0 1484.49 1579.48 70.18 o 9 2 0 82.63 68.90 76.48 o 10 2 0 530.43 580.22 75.63 o -10 3 0 1.72 59.50 80.11 o -9 3 0 815.23 821.52 71.25 o -8 3 0 2161.21 2242.70 74.34 o -7 3 0 1110.00 1074.57 62.17 o -6 3 0 45.63 94.85 62.38 o -5 3 0 5952.18 6070.87 117.18 o -4 3 0 15753.40 15359.36 153.92 o -3 3 0 23164.79 23595.60 170.69 o -2 3 0 2195.19 2141.76 60.46 o -1 3 0 23764.43 24548.82 163.86 o 0 3 0 2085.99 1952.65 38.78 o 1 3 0 18901.94 19685.93 137.58 o 2 3 0 9174.31 9377.78 101.26 o 3 3 0 15238.92 15230.00 137.15 o 4 3 0 6146.72 5999.73 101.26 o 5 3 0 894.80 711.29 41.87 o 6 3 0 1267.97 1264.38 51.16 o 7 3 0 4950.09 4919.19 132.99 o 8 3 0 974.12 1087.49 69.00 o 9 3 0 2.71 189.28 88.12 o 10 3 0 474.08 514.42 78.62 o -9 4 0 631.33 697.40 72.53 o -8 4 0 2194.46 2233.41 77.23 o -7 4 0 896.85 974.16 63.23 o -6 4 0 459.24 451.30 51.38 o -5 4 0 4080.79 4213.03 110.34 o -4 4 0 5972.62 5499.30 111.52 o -3 4 0 5006.53 5127.69 102.97 o -2 4 0 4267.85 4393.12 86.63 o -1 4 0 27519.91 28001.11 196.86 o 0 4 0 381.24 338.02 19.52 o 1 4 0 5027.25 5216.99 89.73 o 2 4 0 1006.49 939.77 30.02 o 3 4 0 19779.14 20137.97 166.95 o 4 4 0 800.22 751.88 39.42 o 5 4 0 30.35 71.67 54.26 o 6 4 0 532.59 466.68 49.46 o 7 4 0 6081.89 6395.91 151.57 o 8 4 0 2032.34 2099.57 80.86 o 9 4 0 15.69 136.08 90.79 o 10 4 0 449.66 744.72 80.33 o -9 5 0 537.78 538.46 75.84 o -8 5 0 1589.79 1660.98 79.90 o -7 5 0 1065.38 1036.33 67.29 o -6 5 0 247.01 300.05 52.13 o -5 5 0 4395.21 4136.97 109.27 o -4 5 0 5331.06 5499.30 121.24 o -3 5 0 1494.33 1337.55 47.85 o -2 5 0 3086.93 3145.40 91.65 o -1 5 0 9671.59 9594.19 140.89 o 0 5 0 8565.08 8178.83 215.87 o 1 5 0 572.65 581.72 33.11 o 2 5 0 725.11 563.03 32.58 o 3 5 0 14624.97 14599.36 157.98 o 4 5 0 2720.67 2609.51 73.49 o 5 5 0 1.09 43.58 56.08 o 6 5 0 2722.43 2744.74 78.72 o 7 5 0 2969.96 3108.77 91.11 o 8 5 0 1328.83 1318.43 78.30 o 9 5 0 47.73 13.35 55.22 o 10 5 0 785.70 984.41 88.23 o -9 6 0 729.19 737.67 79.90 o -8 6 0 1502.51 1810.74 83.42 o -7 6 0 272.43 254.33 88.66 o -6 6 0 741.28 814.04 67.19 o -5 6 0 2438.29 2576.18 76.27 o -4 6 0 5269.28 5250.10 132.67 o -3 6 0 109.91 92.29 65.37 o -2 6 0 2935.90 2796.33 86.41 o -1 6 0 3331.66 3338.85 90.69 o 0 6 0 9554.69 9550.89 357.94 o 1 6 0 506.04 520.41 38.77 o 2 6 0 1479.43 1417.55 46.79 o 3 6 0 5916.45 5833.85 119.85 o 4 6 0 1779.92 1827.51 58.64 o 5 6 0 81.32 -1.92 21.04 o 6 6 0 2178.74 2301.88 72.10 o 7 6 0 2506.81 2734.48 85.45 o 8 6 0 876.88 906.01 78.72 o 9 6 0 120.43 -43.58 79.79 o 10 6 0 886.24 1070.29 94.10 o -8 7 0 1111.87 1182.13 83.10 o -7 7 0 263.15 170.91 93.14 o -6 7 0 298.71 313.82 94.96 o -5 7 0 2476.95 2636.21 83.96 o -4 7 0 4122.77 4230.01 118.99 o -3 7 0 282.13 286.59 52.02 o -2 7 0 1036.09 1085.35 51.70 o -1 7 0 4512.53 4375.81 125.40 o 0 7 0 6298.55 6351.00 401.36 o 1 7 0 71.27 74.45 59.18 o 2 7 0 3432.28 3755.21 100.19 o 3 7 0 4913.58 5071.61 125.72 o 4 7 0 3446.15 3411.05 106.92 o 5 7 0 147.32 225.06 86.31 o 6 7 0 443.32 559.93 69.64 o 7 7 0 1743.73 1833.07 86.73 o 8 7 0 699.47 775.38 80.11 o 9 7 0 219.83 283.28 118.78 o -8 8 0 656.30 573.92 84.60 o -7 8 0 17.98 -20.62 60.24 o -6 8 0 312.94 321.94 71.57 o -5 8 0 2443.95 2487.42 91.33 o -4 8 0 1819.44 1774.74 82.57 o -3 8 0 1.06 2.88 28.52 o -2 8 0 1789.79 1714.71 64.94 o -1 8 0 3604.09 3526.52 97.10 o 0 8 0 4970.45 5036.73 372.73 o 1 8 0 38.38 214.38 76.59 o 2 8 0 2148.77 2144.75 69.64 o 3 8 0 1318.55 1368.74 58.00 o 4 8 0 2381.70 2178.19 76.27 o 5 8 0 374.23 499.79 68.68 o 6 8 0 4971.98 5029.85 143.67 o 7 8 0 1990.95 2202.65 95.07 o 8 8 0 80.56 176.03 109.27 o 9 8 0 189.25 107.99 110.77 o -7 9 0 38.98 143.13 104.04 o -6 9 0 486.89 535.47 80.11 o -5 9 0 3030.54 2908.06 98.70 o -4 9 0 1799.08 2004.82 84.92 o -3 9 0 6.56 25.64 66.55 o -2 9 0 598.12 638.22 59.50 o -1 9 0 1223.72 1285.42 63.23 o 0 9 0 2126.24 2203.10 76.75 o 1 9 0 25.74 57.47 71.89 o 2 9 0 2341.58 2202.65 70.61 o 3 9 0 1896.97 1984.42 69.86 o 4 9 0 704.04 849.93 72.42 o 5 9 0 249.49 381.97 107.35 o 6 9 0 2465.16 2458.15 97.20 o 7 9 0 1998.39 1872.48 101.80 o 8 9 0 61.43 158.30 111.84 o -6 10 0 463.91 444.35 126.79 o -5 10 0 1209.20 1292.47 91.65 o -4 10 0 702.86 784.45 80.54 o -3 10 0 14.72 63.56 84.92 o -2 10 0 596.63 613.76 61.53 o -1 10 0 5616.21 5552.71 146.12 o 0 10 0 326.23 458.89 87.59 o 1 10 0 626.69 530.87 63.23 o 2 10 0 1844.92 1741.84 73.70 o 3 10 0 1944.75 1830.29 75.52 o 4 10 0 574.98 426.62 78.30 o 5 10 0 820.86 764.48 83.10 o 6 10 0 1711.67 1621.25 94.75 o 7 10 0 650.11 605.65 90.05 o 8 10 0 13.42 40.59 90.37 o -5 11 0 898.00 951.84 90.79 o -4 11 0 139.33 -44.44 74.13 o -3 11 0 82.96 -60.99 76.59 o -2 11 0 942.02 744.72 69.54 o -1 11 0 1923.67 1712.04 75.73 o 0 11 0 75.77 -0.23 179.24 o 1 11 0 599.89 594.43 63.77 o 2 11 0 2291.86 2069.77 83.32 o 3 11 0 2912.42 2646.36 87.38 o 4 11 0 80.29 328.99 112.69 o 5 11 0 93.78 27.99 79.58 o 6 11 0 1353.84 1195.70 94.96 o 7 11 0 650.24 786.38 93.46 o -4 12 0 24.16 85.56 100.94 o -3 12 0 54.72 -57.04 84.92 o -2 12 0 1640.20 1405.27 78.40 o -1 12 0 1014.04 927.80 67.72 o 0 12 0 34.30 73.85 70.18 o 1 12 0 171.30 64.09 90.05 o 2 12 0 1225.24 1085.35 77.55 o 3 12 0 1539.02 1393.09 80.54 o 4 12 0 4.05 67.83 95.81 o 5 12 0 396.40 393.51 134.91 o 6 12 0 788.38 613.76 95.49 o -2 13 0 908.53 594.43 74.88 o -1 13 0 446.87 283.28 104.47 o 0 13 0 67.56 -44.72 74.50 o 1 13 0 350.98 180.41 111.52 o 2 13 0 1136.63 870.98 79.04 o 3 13 0 443.89 444.35 73.06 o 4 13 0 2.81 9.08 55.01 o -4 -13 1 785.04 685.33 94.10 o -3 -13 1 214.79 48.49 88.76 o -2 -13 1 69.42 38.99 79.58 o -1 -13 1 584.83 786.38 73.28 o 0 -13 1 776.83 642.14 58.05 o 1 -13 1 25.74 124.23 95.39 o 2 -13 1 194.56 223.03 105.43 o -5 -12 1 721.89 723.46 93.14 o -4 -12 1 1318.32 1342.25 95.81 o -3 -12 1 468.33 425.34 68.79 o -2 -12 1 183.30 253.37 63.45 o -1 -12 1 808.92 870.98 71.35 o 0 -12 1 999.48 987.38 49.72 o 1 -12 1 176.97 134.59 94.00 o 2 -12 1 225.02 173.47 103.29 o 3 -12 1 819.95 817.78 91.54 o 4 -12 1 527.71 434.74 88.55 o -7 -11 1 204.32 -30.87 79.15 o -6 -11 1 119.61 -39.42 77.55 o -5 -11 1 1027.55 1034.30 90.37 o -4 -11 1 912.25 663.22 85.88 o -3 -11 1 89.42 41.87 74.88 o -2 -11 1 527.78 338.61 108.20 o -1 -11 1 2095.51 2057.81 80.11 o 0 -11 1 1925.18 1738.47 53.55 o 1 -11 1 433.92 423.95 59.18 o 2 -11 1 667.65 755.51 66.44 o 3 -11 1 1803.06 1838.62 92.50 o 4 -11 1 564.62 646.56 84.81 o 5 -11 1 9.91 325.47 119.10 o -7 -10 1 84.68 -42.73 79.04 o -6 -10 1 227.40 350.68 107.67 o -5 -10 1 1341.39 1442.23 86.84 o -4 -10 1 1585.67 1530.46 86.95 o -3 -10 1 172.70 146.98 87.16 o -2 -10 1 843.24 921.82 65.48 o -1 -10 1 3439.07 3491.70 108.10 o 0 -10 1 2227.42 2093.06 170.64 o 1 -10 1 1140.17 1049.04 65.58 o 2 -10 1 480.71 473.83 58.32 o 3 -10 1 2473.34 2467.87 97.42 o 4 -10 1 868.02 878.67 83.32 o 5 -10 1 7.64 74.98 92.29 o 6 -10 1 586.29 734.04 88.55 o -8 -9 1 1027.07 1074.57 96.45 o -7 -9 1 232.67 90.47 96.99 o -6 -9 1 481.89 374.39 72.10 o -5 -9 1 2371.52 2390.54 89.51 o -4 -9 1 2789.56 2831.04 90.47 o -3 -9 1 749.01 631.71 59.18 o -2 -9 1 859.03 869.05 59.71 o -1 -9 1 3616.60 3699.35 111.30 o 0 -9 1 1113.72 1065.97 93.84 o 1 -9 1 46.60 -11.54 39.52 o 2 -9 1 2244.83 2190.36 73.38 o 3 -9 1 3563.72 3703.30 123.27 o 4 -9 1 1140.39 1137.59 81.61 o 5 -9 1 7.09 168.34 96.67 o 6 -9 1 1428.57 1543.27 92.40 o 7 -9 1 1099.10 988.47 96.56 o -9 -8 1 771.74 848.01 95.17 o -8 -8 1 726.08 699.11 88.12 o -7 -8 1 95.28 -21.26 61.10 o -6 -8 1 981.46 959.95 74.98 o -5 -8 1 4848.14 4643.49 129.14 o -4 -8 1 2059.22 2181.18 73.28 o 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1042.32 1164.18 78.08 o -7 -6 1 92.92 99.34 81.50 o -6 -6 1 2969.01 3021.92 96.99 o -5 -6 1 3881.74 3921.31 106.39 o -4 -6 1 1138.12 1225.18 52.66 o -3 -6 1 1870.86 1929.41 60.24 o -2 -6 1 10422.75 10740.54 155.84 o -1 -6 1 13347.19 13446.29 174.32 o 0 -6 1 5699.65 6172.63 300.63 o 1 -6 1 3825.97 3767.28 112.37 o 2 -6 1 6693.31 6670.64 138.75 o 3 -6 1 6697.28 6831.72 145.91 o 4 -6 1 1449.40 1530.46 61.42 o 5 -6 1 1426.86 1383.26 63.23 o 6 -6 1 4558.00 4603.55 128.61 o 7 -6 1 1781.87 1958.25 80.97 o 8 -6 1 67.81 3.31 32.26 o 9 -6 1 243.44 68.36 91.86 o -10 -5 1 464.98 584.92 83.74 o -9 -5 1 1481.93 1819.07 86.41 o -8 -5 1 1201.39 1283.07 77.23 o -7 -5 1 402.88 313.82 61.42 o -6 -5 1 562.15 592.83 54.16 o -5 -5 1 8346.43 8488.43 150.61 o -4 -5 1 3312.09 3357.75 83.32 o -3 -5 1 4828.16 4841.53 104.57 o -2 -5 1 6247.92 6390.68 109.70 o -1 -5 1 8520.34 8476.36 126.36 o 0 -5 1 4650.82 4861.68 75.68 o 1 -5 1 4352.81 4141.25 100.94 o 2 -5 1 8012.20 8125.05 129.67 o 3 -5 1 7012.79 6756.31 128.93 o 4 -5 1 1603.98 1690.47 56.40 o 5 -5 1 1197.33 1220.69 57.04 o 6 -5 1 3512.11 3511.03 100.73 o 7 -5 1 1675.01 1730.95 76.16 o 8 -5 1 11.75 58.00 78.19 o 9 -5 1 366.85 558.33 72.63 o -10 -4 1 686.61 750.06 80.54 o -9 -4 1 2656.29 2768.77 92.82 o -8 -4 1 1409.32 1623.92 73.70 o -7 -4 1 1015.42 970.10 61.10 o -6 -4 1 3805.51 3819.62 100.94 o -5 -4 1 6263.12 6670.64 128.18 o -4 -4 1 1478.52 1371.19 43.58 o -3 -4 1 2393.36 2156.82 60.67 o -2 -4 1 9948.86 10021.45 117.82 o -1 -4 1 17757.29 17929.45 157.55 o 0 -4 1 588.71 632.50 22.65 o 1 -4 1 3730.04 3573.20 85.99 o 2 -4 1 18889.35 19466.53 173.26 o 3 -4 1 12673.21 12780.18 147.83 o 4 -4 1 55.37 -14.63 36.74 o 5 -4 1 1764.85 1788.52 55.33 o 6 -4 1 3736.80 3991.17 103.18 o 7 -4 1 1242.39 1280.72 67.83 o 8 -4 1 25.50 76.16 76.48 o 9 -4 1 652.17 739.38 72.85 o -10 -3 1 1109.44 1209.26 81.82 o -9 -3 1 1752.37 1872.48 82.03 o -8 -3 1 678.56 707.76 64.30 o -7 -3 1 410.27 407.93 51.49 o -6 -3 1 3826.13 3787.37 96.56 o -5 -3 1 5052.96 5193.38 108.31 o -4 -3 1 110.75 105.96 45.72 o -3 -3 1 92.00 70.50 34.61 o -2 -3 1 14847.28 14285.11 117.18 o -1 -3 1 6313.17 6297.00 83.00 o 0 -3 1 1489.44 1543.88 31.75 o 1 -3 1 797.92 693.88 29.27 o 2 -3 1 19989.07 19184.75 153.92 o 3 -3 1 3890.98 3929.43 81.93 o 4 -3 1 49.28 37.39 41.98 o 5 -3 1 2567.75 2480.90 74.88 o 6 -3 1 4288.66 4532.83 118.78 o 7 -3 1 2264.13 2403.35 73.70 o 8 -3 1 304.31 256.46 88.98 o 9 -3 1 788.78 917.87 73.28 o 10 -3 1 689.82 869.05 77.12 o -10 -2 1 1145.49 1193.35 81.29 o -9 -2 1 1329.47 1525.33 74.02 o -8 -2 1 298.15 331.34 57.15 o -7 -2 1 533.91 575.52 50.20 o -6 -2 1 4639.02 4683.66 111.84 o -5 -2 1 3862.68 3876.34 93.57 o -4 -2 1 2228.56 2352.40 69.75 o -3 -2 1 7455.27 7088.08 88.02 o -2 -2 1 33200.38 32311.76 152.75 o -1 -2 1 1685.57 1777.52 44.11 o 0 -2 1 151.02 147.70 24.99 o 1 -2 1 4954.72 4634.63 66.76 o 2 -2 1 15233.10 15611.44 122.52 o 3 -2 1 1572.65 1474.70 42.73 o 4 -2 1 2281.01 2467.87 71.46 o 5 -2 1 5159.32 4868.88 100.30 o 6 -2 1 5843.25 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