#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/06/2010602.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_2010602_Fobs loop_ _publ_author_name 'Kooijman, Huub' 'Nijsen, Frank' 'Spek, Anthony L.' 'van het Schip, Fred' _publ_section_title ; Diaquatris(pentane-2,4-dionato-O,O')holmium(III) monohydrate and diaquatris(pentane-2,4-dionato-O,O')holmium(III) 4-hydroxypentan-2-one solvate dihydrate ; _journal_issue 2 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 156 _journal_page_last 158 _journal_volume 56 _journal_year 2000 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _exptl_crystal_F_000 1280.00 _[local]_cod_data_source_file bm1374IIsup3.hkl _[local]_cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' S1194A - SHELXL' _shelx_refln_list_code 4 _shelx_f_calc_maximum 412.55 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries 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 116907.32 107999.20 2355.99 o 2 0 0 1916.60 1874.00 49.87 o 3 0 0 3257.44 3294.59 56.82 o 4 0 0 20752.04 21929.77 366.89 o 5 0 0 29019.91 29193.01 499.96 o 6 0 0 12386.34 11250.71 125.82 o 7 0 0 8182.60 8009.90 125.82 o 8 0 0 631.39 692.20 43.57 o 9 0 0 5808.85 5878.35 87.33 o 10 0 0 22721.11 22526.63 243.53 o 11 0 0 14993.89 14950.45 149.86 o 12 0 0 369.16 326.53 50.68 o 13 0 0 1020.66 950.93 64.13 o 14 0 0 7289.70 7104.06 202.65 o 1 1 0 32643.86 33281.10 155.87 o 2 1 0 27120.25 27700.72 401.68 o 3 1 0 39314.47 39438.62 607.52 o 4 1 0 4191.14 4155.76 86.25 o 5 1 0 665.23 713.03 31.81 o 6 1 0 3297.13 3168.78 77.84 o 7 1 0 27248.47 27669.59 171.48 o 8 1 0 30863.96 31732.26 281.07 o 9 1 0 9938.16 10215.61 111.26 o 10 1 0 2597.71 2513.21 69.39 o 11 1 0 5891.74 5740.89 99.75 o 12 1 0 11991.78 12036.44 285.86 o 13 1 0 3789.73 3895.82 163.37 o 14 1 0 2330.83 2508.48 90.16 o 0 2 0 96112.13 87573.26 4535.38 o 1 2 0 41919.16 41814.42 215.41 o 2 2 0 7453.48 7119.75 97.27 o 3 2 0 7996.71 8281.04 136.55 o 4 2 0 35026.25 34702.81 523.15 o 5 2 0 56023.96 56476.05 766.24 o 6 2 0 29938.78 31161.32 405.16 o 7 2 0 6215.98 6335.12 105.38 o 8 2 0 3124.58 3270.06 68.36 o 9 2 0 16882.04 16751.85 141.70 o 10 2 0 11840.07 11775.99 136.94 o 11 2 0 11863.47 11890.59 139.78 o 12 2 0 1747.56 1801.23 73.51 o 13 2 0 450.43 454.97 56.89 o 14 2 0 4275.55 4160.19 109.42 o 1 3 0 50771.66 48490.11 385.15 o 2 3 0 28805.60 28050.51 452.85 o 3 3 0 26829.83 26588.26 222.80 o 4 3 0 28426.16 29204.10 190.33 o 5 3 0 4341.14 4508.50 59.65 o 6 3 0 8017.08 7994.54 82.59 o 7 3 0 16958.79 16886.45 272.81 o 8 3 0 24968.75 24514.66 161.36 o 9 3 0 9602.21 9557.50 113.94 o 10 3 0 69.76 76.19 44.89 o 11 3 0 8106.79 8089.77 118.14 o 12 3 0 9154.25 8874.42 131.00 o 13 3 0 6522.04 6504.62 130.84 o 14 3 0 4393.58 4251.48 115.82 o 0 4 0 65536.90 65795.53 1684.20 o 1 4 0 12642.20 12901.16 87.35 o 2 4 0 2638.89 2886.65 67.12 o 3 4 0 26353.23 27684.67 383.12 o 4 4 0 25112.71 24821.69 247.70 o 5 4 0 33834.66 33571.28 158.82 o 6 4 0 26519.11 26662.06 151.26 o 7 4 0 2355.96 2330.99 62.69 o 8 4 0 1627.44 1483.73 60.27 o 9 4 0 8329.76 8124.56 109.54 o 10 4 0 18107.51 18376.76 164.59 o 11 4 0 14078.91 13957.73 167.57 o 12 4 0 650.01 585.82 64.59 o 13 4 0 470.62 399.09 67.26 o 14 4 0 2754.65 2740.67 101.00 o 1 5 0 29170.25 31229.94 489.09 o 2 5 0 45380.99 45324.13 196.56 o 3 5 0 27723.44 26459.87 504.16 o 4 5 0 14019.31 12944.06 235.41 o 5 5 0 2345.66 2537.54 59.52 o 6 5 0 7347.28 7169.99 198.74 o 7 5 0 15274.03 15406.01 133.94 o 8 5 0 13811.28 13585.07 134.32 o 9 5 0 7974.04 7821.14 182.94 o 10 5 0 824.86 803.47 62.19 o 11 5 0 5711.36 5358.43 147.87 o 12 5 0 12265.11 11971.42 159.27 o 13 5 0 7439.73 7928.05 264.55 o 0 6 0 60666.00 62032.18 329.41 o 1 6 0 12798.24 12741.17 122.49 o 2 6 0 47.50 46.45 37.02 o 3 6 0 4090.94 3994.92 73.78 o 4 6 0 15157.49 15270.26 305.42 o 5 6 0 18462.88 18521.59 452.99 o 6 6 0 4911.92 4728.78 103.35 o 7 6 0 716.67 690.14 64.36 o 8 6 0 424.40 455.27 56.64 o 9 6 0 10522.67 10411.53 130.80 o 10 6 0 15786.35 15536.60 239.61 o 11 6 0 9343.78 9023.64 154.09 o 12 6 0 1723.70 1725.39 84.92 o 13 6 0 263.02 219.00 95.69 o 1 7 0 9108.02 9045.16 97.24 o 2 7 0 22864.55 22488.30 155.79 o 3 7 0 23216.96 23809.12 352.79 o 4 7 0 6277.28 6779.66 98.96 o 5 7 0 635.50 660.45 59.21 o 6 7 0 6212.43 6021.32 118.57 o 7 7 0 25932.35 25833.73 475.02 o 8 7 0 17582.96 17673.73 392.98 o 9 7 0 4017.44 4098.25 120.17 o 10 7 0 166.14 148.94 59.10 o 11 7 0 2275.22 2240.34 88.22 o 12 7 0 6237.90 6233.44 128.84 o 13 7 0 5326.48 5293.62 238.02 o 0 8 0 24468.09 24395.83 229.38 o 1 8 0 16378.16 16278.10 137.59 o 2 8 0 8078.35 7928.71 108.67 o 3 8 0 344.07 303.21 57.97 o 4 8 0 7049.16 7110.57 109.70 o 5 8 0 20464.61 20527.23 172.54 o 6 8 0 9643.47 9508.88 278.90 o 7 8 0 592.64 614.30 61.28 o 8 8 0 874.52 930.51 67.20 o 9 8 0 6905.63 6528.12 155.97 o 10 8 0 6970.81 7246.05 267.74 o 11 8 0 2529.71 2639.88 143.83 o 12 8 0 588.78 592.31 79.16 o 1 9 0 8235.98 8525.69 113.07 o 2 9 0 14596.92 14919.32 190.62 o 3 9 0 7528.95 7423.35 151.48 o 4 9 0 7709.75 7350.72 243.67 o 5 9 0 22.65 91.86 56.61 o 6 9 0 11550.07 11172.00 247.01 o 7 9 0 9509.49 9336.67 196.42 o 8 9 0 9361.83 9294.15 274.84 o 9 9 0 4726.26 4608.29 168.59 o 10 9 0 8.26 84.25 68.15 o 11 9 0 1572.48 1606.35 94.90 o 0 10 0 10389.77 10832.05 262.62 o 1 10 0 10741.81 10427.71 128.98 o 2 10 0 588.49 482.94 68.02 o 3 10 0 4230.91 4116.70 101.69 o 4 10 0 5099.85 4969.68 185.55 o 5 10 0 11898.52 12050.45 206.29 o 6 10 0 8222.74 8432.70 138.71 o 7 10 0 722.73 703.46 77.07 o 8 10 0 82.27 117.62 69.99 o 9 10 0 3084.36 3219.07 161.97 o 10 10 0 6599.87 6221.90 231.06 o 1 11 0 2858.10 2912.18 83.24 o 2 11 0 10233.13 10378.04 144.16 o 3 11 0 7682.06 7677.73 134.89 o 4 11 0 2231.14 2238.30 138.43 o 5 11 0 0.16 9.25 65.88 o 6 11 0 4239.80 4296.44 113.95 o 7 11 0 7086.03 7210.68 142.00 o 8 11 0 4814.68 4651.68 137.51 o 9 11 0 1980.92 2024.71 101.55 o 0 12 0 4434.09 4208.07 225.46 o 1 12 0 4710.46 4576.96 106.81 o 2 12 0 1329.83 1500.69 80.70 o 3 12 0 780.05 864.96 77.19 o 4 12 0 5839.90 6001.52 245.85 o 5 12 0 9850.16 9665.29 253.38 o 6 12 0 6253.12 5950.45 142.34 o 7 12 0 436.00 521.81 84.82 o 8 12 0 386.67 562.43 82.45 o 1 13 0 1530.99 1573.04 89.23 o 2 13 0 5762.61 5852.87 131.10 o 3 13 0 5676.11 5566.72 134.28 o 4 13 0 3436.97 3310.77 118.73 o 5 13 0 99.41 46.86 82.98 o 6 13 0 2864.16 2874.15 181.92 o 0 14 0 3774.51 3719.99 163.17 o 1 14 0 2970.28 3103.74 108.45 o 2 14 0 618.60 721.62 83.72 o 3 14 0 92.13 10.97 84.79 o -14 1 1 0.86 0.00 86.48 o -13 1 1 126.80 131.17 72.79 o -12 1 1 194.61 143.27 105.45 o -11 1 1 699.15 803.96 74.40 o -10 1 1 2763.66 2828.17 103.44 o -9 1 1 196.48 165.52 62.89 o -8 1 1 95.03 138.62 72.81 o -7 1 1 20.23 0.00 51.59 o -6 1 1 1457.33 1438.91 65.28 o -5 1 1 1151.56 1211.16 47.93 o -4 1 1 69.95 21.59 34.80 o -3 1 1 24.02 73.85 32.46 o -2 1 1 2261.89 2171.85 38.70 o -1 1 1 1756.61 1720.83 29.80 o 0 1 1 477.52 519.89 18.01 o 1 1 1 1508.07 1431.41 35.23 o 2 1 1 1379.69 1437.22 36.85 o 3 1 1 494.38 629.54 61.26 o 4 1 1 183.17 125.34 62.27 o 5 1 1 3815.88 4029.64 75.63 o 6 1 1 7.09 43.04 46.70 o 7 1 1 1.75 74.17 46.41 o 8 1 1 784.43 585.33 108.97 o 9 1 1 1201.95 1269.88 76.93 o 10 1 1 867.10 850.89 130.56 o 11 1 1 0.50 44.60 63.01 o 12 1 1 0.10 108.09 68.35 o 13 1 1 139.99 162.18 71.24 o 14 1 1 5.12 98.19 79.76 o -14 2 1 21.25 62.05 83.38 o -13 2 1 30.11 0.00 82.18 o -12 2 1 280.43 246.28 74.80 o -11 2 1 179.28 201.44 67.35 o -10 2 1 491.26 580.28 110.97 o -9 2 1 141.87 147.46 80.85 o -8 2 1 1468.22 1641.47 144.12 o -7 2 1 2694.38 2862.77 94.40 o -6 2 1 63.89 133.82 78.33 o -5 2 1 311.16 256.28 43.67 o -4 2 1 66.37 30.35 32.46 o -3 2 1 5325.64 5262.51 159.18 o -2 2 1 2994.83 2985.62 52.49 o -1 2 1 340.77 322.81 60.26 o 0 2 1 174.20 143.87 26.96 o 1 2 1 10.32 16.17 27.28 o 2 2 1 1885.12 1980.08 52.84 o 3 2 1 29.47 64.19 61.76 o 4 2 1 380.49 479.83 40.67 o 5 2 1 29.67 19.39 40.72 o 6 2 1 17.62 3.21 48.33 o 7 2 1 1336.39 1402.99 70.84 o 8 2 1 158.46 99.17 94.91 o 9 2 1 480.35 474.45 66.26 o 10 2 1 304.97 286.85 68.88 o 11 2 1 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80.25 o -12 4 1 166.49 10.12 89.47 o -11 4 1 5.97 12.40 73.76 o -10 4 1 478.68 451.45 77.03 o -9 4 1 578.96 433.22 72.42 o -8 4 1 1063.81 1134.95 78.79 o -7 4 1 446.99 492.03 67.82 o -6 4 1 310.04 211.42 61.67 o -5 4 1 577.88 577.94 112.48 o -4 4 1 288.88 301.76 46.81 o -3 4 1 2818.46 2645.67 66.88 o -2 4 1 10155.57 10523.95 437.37 o -1 4 1 2036.23 1905.55 81.35 o 0 4 1 105.23 255.38 37.64 o 1 4 1 4760.79 4955.76 157.67 o 2 4 1 4276.25 4743.60 106.96 o 3 4 1 182.70 152.73 40.86 o 4 4 1 161.93 150.76 47.27 o 5 4 1 213.26 185.59 65.78 o 6 4 1 313.46 300.52 59.04 o 7 4 1 369.74 525.04 171.23 o 8 4 1 101.34 31.75 66.88 o 9 4 1 14.26 48.48 62.44 o 10 4 1 84.34 126.54 76.04 o 11 4 1 100.79 0.00 82.62 o 12 4 1 540.47 467.25 83.33 o 13 4 1 89.14 124.07 81.31 o 14 4 1 21.34 0.00 94.47 o -13 5 1 403.70 302.52 91.60 o -12 5 1 5.28 94.65 75.50 o -11 5 1 494.97 393.44 88.65 o -10 5 1 519.69 416.45 81.91 o -9 5 1 55.26 101.04 94.91 o -8 5 1 480.67 474.84 73.10 o -7 5 1 2564.79 2349.64 97.62 o -6 5 1 143.62 290.60 62.19 o -5 5 1 1784.75 1658.79 76.93 o -4 5 1 3350.72 3143.50 88.01 o -3 5 1 90.05 0.00 49.57 o -2 5 1 4.12 20.41 42.69 o -1 5 1 204.00 163.45 66.28 o 0 5 1 2010.58 2042.84 61.07 o 1 5 1 725.90 672.38 49.76 o 2 5 1 170.22 105.76 52.46 o 3 5 1 81.46 100.12 91.89 o 4 5 1 1773.08 1857.50 75.76 o 5 5 1 374.78 315.57 63.18 o 6 5 1 975.33 1110.53 73.92 o 7 5 1 2167.01 2235.35 95.23 o 8 5 1 82.98 9.22 69.55 o 9 5 1 1116.56 1214.40 87.47 o 10 5 1 108.95 227.82 193.83 o 11 5 1 6.53 0.00 89.48 o 12 5 1 46.93 92.60 86.38 o 13 5 1 287.07 139.12 138.59 o -13 6 1 310.55 307.40 101.52 o -12 6 1 699.88 736.40 98.50 o -11 6 1 269.22 253.59 85.18 o -10 6 1 132.84 180.93 82.25 o -9 6 1 13.17 31.43 75.21 o -8 6 1 1059.79 1109.03 135.58 o -7 6 1 936.05 761.30 155.67 o -6 6 1 14.49 3.41 73.05 o -5 6 1 152.63 285.41 67.05 o -4 6 1 334.45 419.90 144.62 o -3 6 1 3328.90 3460.69 143.61 o -2 6 1 3998.83 4060.98 101.57 o -1 6 1 1938.65 2047.68 82.35 o 0 6 1 87.81 214.18 51.13 o 1 6 1 6484.80 7049.14 273.67 o 2 6 1 587.22 414.84 62.45 o 3 6 1 2420.52 2402.26 89.61 o 4 6 1 1829.24 1691.40 149.64 o 5 6 1 363.89 407.21 77.64 o 6 6 1 662.98 607.40 77.64 o 7 6 1 129.63 176.43 84.36 o 8 6 1 1643.93 1649.26 124.53 o 9 6 1 680.84 580.43 86.65 o 10 6 1 238.02 126.74 88.76 o 11 6 1 527.93 605.81 153.66 o 12 6 1 858.54 840.61 107.38 o 13 6 1 383.21 497.87 101.04 o -13 7 1 9.76 79.50 101.66 o -12 7 1 28.14 0.00 102.72 o -11 7 1 938.27 922.78 117.00 o -10 7 1 1576.35 1706.20 109.33 o -9 7 1 105.59 163.08 79.79 o -8 7 1 328.15 290.13 82.86 o -7 7 1 4386.46 4223.89 162.70 o -6 7 1 1438.18 1632.71 172.74 o -5 7 1 169.58 237.07 72.52 o -4 7 1 1208.62 1260.57 84.06 o -3 7 1 142.21 161.38 72.81 o -2 7 1 1575.27 1456.42 151.65 o -1 7 1 1838.81 1889.08 98.42 o 0 7 1 2162.16 2019.93 83.09 o 1 7 1 2524.21 2494.96 90.19 o 2 7 1 665.95 634.36 76.73 o 3 7 1 242.63 282.16 167.72 o 4 7 1 2959.15 2789.25 108.98 o 5 7 1 17.19 67.82 79.83 o 6 7 1 1890.91 1712.95 103.02 o 7 7 1 3490.24 3348.62 121.81 o 8 7 1 495.26 574.07 87.47 o 9 7 1 761.40 713.45 101.94 o 10 7 1 14.34 0.00 87.60 o 11 7 1 65.22 3.59 88.36 o 12 7 1 45.37 131.40 130.06 o -12 8 1 711.14 981.89 111.10 o -11 8 1 500.79 361.11 106.46 o -10 8 1 0.48 137.51 122.52 o -9 8 1 9.50 50.64 90.66 o -8 8 1 1823.82 1825.06 151.15 o -7 8 1 2035.59 1987.99 194.33 o -6 8 1 18.31 35.46 84.78 o -5 8 1 1338.84 1460.98 111.48 o -4 8 1 599.24 602.70 89.51 o -3 8 1 5669.17 5577.73 142.47 o -2 8 1 3822.46 3650.73 119.45 o -1 8 1 2087.75 1988.49 99.65 o 0 8 1 140.70 152.15 68.88 o 1 8 1 839.39 774.74 77.06 o 2 8 1 871.38 848.57 84.13 o 3 8 1 526.56 607.76 90.28 o 4 8 1 9.91 82.12 80.13 o 5 8 1 34.52 0.00 78.03 o 6 8 1 58.87 119.54 84.67 o 7 8 1 3196.32 3214.64 195.33 o 8 8 1 1060.99 947.84 247.56 o 9 8 1 346.76 385.48 87.37 o 10 8 1 10.30 86.83 89.28 o 11 8 1 611.28 727.99 113.52 o 12 8 1 1044.04 1027.33 129.72 o -11 9 1 1479.82 1594.39 127.04 o -10 9 1 2671.86 2408.19 133.64 o -9 9 1 308.90 402.33 273.67 o -8 9 1 59.12 129.16 88.52 o -7 9 1 246.28 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