#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/06/2010601.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_2010601_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' _cell_angle_alpha 90.000 _cell_angle_beta 119.292 _cell_angle_gamma 90.000 _cell_length_a 8.2423 _cell_length_b 21.7823 _cell_length_c 12.5571 _exptl_crystal_F_000 1024.00 _reflns_d_resolution_high 0.8333 _[local]_cod_data_source_file bm1374Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' S1926A 070798 K-CCD 150K' _shelx_refln_list_code 4 _shelx_f_calc_maximum 371.41 _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+1/2, -z+1/2' '-x, -y, -z' 'x, -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 1 0 0 60966.86 60449.07 2972.30 o 2 0 0 26043.53 23698.29 1395.47 o 3 0 0 26628.14 25251.24 1498.96 o 4 0 0 4448.24 4596.61 299.41 o 5 0 0 1711.71 1551.49 130.95 o 6 0 0 3213.09 3679.22 302.41 o 7 0 0 8782.97 9270.66 871.62 o 8 0 0 894.36 841.66 165.32 o 1 1 0 1521.33 1800.36 51.36 o 2 1 0 1808.46 1813.81 75.38 o 3 1 0 1401.52 1885.97 40.85 o 4 1 0 2576.74 2748.88 116.70 o 5 1 0 416.91 499.96 66.02 o 6 1 0 40.67 -49.49 81.45 o 7 1 0 130.10 392.53 93.42 o 8 1 0 533.27 665.34 163.44 o 0 2 0 137943.95 52480.15 7872.48 o 1 2 0 14913.36 15315.90 559.74 o 2 2 0 1978.39 2075.72 73.64 o 3 2 0 53005.07 53212.90 1867.87 o 4 2 0 12164.94 12993.92 448.38 o 5 2 0 143.60 209.92 45.18 o 6 2 0 3955.17 4273.86 260.07 o 7 2 0 6732.22 6620.28 503.02 o 8 2 0 856.36 765.36 253.39 o 1 3 0 7824.00 7625.49 420.09 o 2 3 0 8098.77 8064.86 300.05 o 3 3 0 11.00 155.77 71.71 o 4 3 0 4599.54 5050.36 167.84 o 5 3 0 6058.43 5759.84 279.59 o 6 3 0 696.58 867.43 79.83 o 7 3 0 755.08 767.68 98.70 o 8 3 0 1751.38 1737.91 152.94 o 0 4 0 1168.42 806.85 72.70 o 1 4 0 243.14 340.67 20.14 o 2 4 0 84.39 86.63 25.14 o 3 4 0 30243.22 30899.35 1032.49 o 4 4 0 10579.13 10600.50 392.82 o 5 4 0 224.10 394.61 92.89 o 6 4 0 7330.79 7311.02 242.68 o 7 4 0 7412.16 7473.11 540.24 o 8 4 0 568.82 771.97 299.15 o 1 5 0 37510.45 37310.23 1350.05 o 2 5 0 22019.81 21750.88 911.14 o 3 5 0 2851.34 3046.35 90.62 o 4 5 0 2644.69 2831.20 94.83 o 5 5 0 15561.30 16901.98 679.00 o 6 5 0 4653.02 4723.37 123.52 o 7 5 0 1106.12 1082.15 101.95 o 8 5 0 3485.50 3529.39 267.32 o 0 6 0 14890.74 10643.20 610.10 o 1 6 0 42.52 -3.12 21.10 o 2 6 0 633.95 584.60 47.14 o 3 6 0 5310.08 5706.31 197.15 o 4 6 0 2636.68 2630.64 110.52 o 5 6 0 215.23 216.13 31.93 o 6 6 0 3884.15 4107.92 162.49 o 7 6 0 3536.75 3313.65 213.01 o 8 6 0 201.68 257.95 169.79 o 1 7 0 13545.99 11790.86 441.66 o 2 7 0 64726.77 66121.73 2386.16 o 3 7 0 7933.15 8377.10 307.47 o 4 7 0 11738.95 12089.32 324.02 o 5 7 0 19931.66 21697.94 596.42 o 6 7 0 3543.26 3754.04 101.61 o 7 7 0 1029.51 1076.10 94.58 o 8 7 0 4622.36 4164.47 294.90 o 0 8 0 4209.42 3666.79 191.36 o 1 8 0 325.32 313.16 34.85 o 2 8 0 1302.96 1441.82 55.54 o 3 8 0 295.41 401.47 40.42 o 4 8 0 22.35 29.96 41.13 o 5 8 0 38.26 13.38 41.09 o 6 8 0 73.96 45.16 45.60 o 7 8 0 290.62 345.55 57.10 o 8 8 0 6.46 -152.99 169.02 o 1 9 0 25016.38 20092.33 1349.85 o 2 9 0 34519.96 33521.41 1006.62 o 3 9 0 2554.02 2464.45 70.94 o 4 9 0 4881.68 4780.73 157.91 o 5 9 0 12695.97 12462.09 449.04 o 6 9 0 3475.66 3424.70 165.09 o 7 9 0 679.37 773.85 61.72 o 8 9 0 5916.18 4991.64 351.53 o 0 10 0 6000.04 5733.26 354.62 o 1 10 0 731.49 617.85 35.21 o 2 10 0 916.67 865.50 66.91 o 3 10 0 894.14 804.68 47.94 o 4 10 0 164.63 153.94 43.42 o 5 10 0 722.19 589.78 45.12 o 6 10 0 134.78 76.09 55.55 o 7 10 0 345.69 384.54 68.39 o 1 11 0 25270.84 19853.70 1056.48 o 2 11 0 24070.85 22278.38 672.41 o 3 11 0 2263.00 2179.57 78.00 o 4 11 0 1575.18 1390.83 54.13 o 5 11 0 9605.08 9174.72 266.67 o 6 11 0 3049.82 2982.09 214.89 o 7 11 0 1074.69 1008.90 84.95 o 0 12 0 12007.33 12378.16 439.51 o 1 12 0 4292.32 4050.59 238.57 o 2 12 0 616.80 572.85 49.43 o 3 12 0 9929.82 9263.15 279.42 o 4 12 0 2274.71 2134.31 97.91 o 5 12 0 26.21 -53.27 51.47 o 6 12 0 1411.04 1245.81 75.28 o 7 12 0 1214.49 1277.81 67.80 o 1 13 0 9013.55 8175.58 307.46 o 2 13 0 16393.01 13952.00 1202.03 o 3 13 0 2042.96 1880.47 91.59 o 4 13 0 2243.70 2102.54 88.11 o 5 13 0 8507.00 8549.66 251.55 o 6 13 0 2005.64 1745.69 100.95 o 7 13 0 849.10 775.22 77.90 o 0 14 0 14909.33 15343.58 552.37 o 1 14 0 3897.15 3612.98 122.78 o 2 14 0 410.56 366.37 63.84 o 3 14 0 14637.07 12813.99 734.26 o 4 14 0 7728.07 7312.97 306.11 o 5 14 0 123.25 -81.81 56.35 o 6 14 0 8274.35 7220.65 315.21 o 7 14 0 3118.86 2828.10 162.99 o 1 15 0 47.86 6.70 41.96 o 2 15 0 2174.32 1742.37 230.46 o 3 15 0 309.01 302.49 66.81 o 4 15 0 2157.42 1855.27 197.23 o 5 15 0 4727.44 4294.91 238.00 o 6 15 0 354.82 240.23 72.22 o 7 15 0 129.60 -79.36 112.48 o 0 16 0 10184.38 10751.23 437.81 o 1 16 0 2862.41 2657.35 89.56 o 2 16 0 251.09 218.16 53.35 o 3 16 0 13574.27 11423.26 1152.21 o 4 16 0 10027.28 8299.91 789.79 o 5 16 0 153.76 60.31 76.80 o 6 16 0 7295.79 6339.24 436.99 o 1 17 0 391.57 418.48 51.36 o 2 17 0 315.74 275.82 68.17 o 3 17 0 451.90 417.17 70.90 o 4 17 0 228.50 291.34 85.29 o 5 17 0 424.43 462.07 84.32 o 6 17 0 16.06 28.54 141.10 o 0 18 0 15984.54 17632.99 1046.46 o 1 18 0 5913.45 6212.76 184.95 o 2 18 0 105.96 48.90 67.62 o 3 18 0 9862.18 9603.00 692.68 o 4 18 0 5170.61 4549.73 508.53 o 5 18 0 21.41 -59.58 141.48 o 6 18 0 4342.40 3669.50 244.82 o 1 19 0 2238.26 2325.10 101.58 o 2 19 0 1494.50 1450.23 96.62 o 3 19 0 269.17 223.13 72.06 o 4 19 0 419.71 327.93 99.69 o 5 19 0 426.41 657.68 178.28 o 0 20 0 12323.59 14036.17 728.18 o 1 20 0 3540.72 3635.33 132.29 o 2 20 0 380.89 238.28 77.98 o 3 20 0 6630.16 6578.01 360.20 o 4 20 0 2857.50 3022.04 197.19 o 5 20 0 61.88 415.92 148.64 o 1 21 0 4432.00 5000.05 220.95 o 2 21 0 2746.77 2968.72 147.56 o 3 21 0 3.93 109.35 132.57 o 4 21 0 1586.39 1371.86 116.00 o 5 21 0 1378.81 1407.88 277.18 o 0 22 0 1925.09 2032.24 138.60 o 1 22 0 355.56 431.19 90.93 o 2 22 0 396.09 498.24 97.25 o 3 22 0 2819.93 2916.28 141.57 o 4 22 0 1700.82 2164.68 259.22 o 1 23 0 2327.30 2868.97 137.13 o 2 23 0 3131.33 3590.01 178.73 o 3 23 0 358.68 351.99 170.08 o 4 23 0 1380.14 1439.66 158.70 o 0 24 0 505.78 530.58 132.46 o 1 24 0 117.40 93.32 99.49 o 2 24 0 72.64 17.91 122.42 o 3 24 0 364.09 369.42 167.11 o 1 25 0 1945.34 2476.94 136.38 o 2 25 0 2941.20 3522.23 201.26 o 0 26 0 0.27 -5.57 183.81 o -8 1 1 6753.46 5799.73 536.00 o -7 1 1 858.77 814.60 114.98 o -6 1 1 9675.55 9579.46 313.22 o -5 1 1 21109.21 22333.25 778.89 o -4 1 1 23437.93 24513.53 825.27 o -3 1 1 83.22 89.86 14.07 o -2 1 1 57861.87 56187.66 1490.69 o -1 1 1 54853.46 46825.60 3412.34 o 0 1 1 1210.74 1169.25 41.69 o 1 1 1 33538.84 31872.57 1228.67 o 2 1 1 18448.07 17015.87 580.10 o 3 1 1 7908.40 9028.55 372.15 o 4 1 1 14950.63 16984.71 735.81 o 5 1 1 17159.52 19546.80 1244.53 o 6 1 1 745.95 967.38 316.70 o 7 1 1 1767.36 1732.27 206.01 o 8 1 1 10628.69 10564.10 853.83 o -8 2 1 1789.86 1474.54 281.56 o -7 2 1 5565.03 5164.67 369.85 o -6 2 1 1634.69 1766.36 63.06 o -5 2 1 1.13 216.26 53.77 o -4 2 1 2066.85 2058.31 50.06 o -3 2 1 6128.47 6059.00 166.45 o -2 2 1 81.60 136.11 13.00 o -1 2 1 8717.61 6903.58 630.24 o 0 2 1 14132.59 14650.17 564.95 o 1 2 1 2064.38 2311.14 89.32 o 2 2 1 725.16 826.62 45.53 o 3 2 1 8510.58 8072.10 479.05 o 4 2 1 2914.70 3340.90 135.92 o 5 2 1 96.55 307.42 71.38 o 6 2 1 1775.52 1679.06 116.58 o 7 2 1 1392.51 1415.24 181.76 o 8 2 1 45.77 29.94 156.81 o -8 3 1 4112.30 3603.66 319.78 o -7 3 1 179.16 184.10 93.07 o -6 3 1 9473.35 9544.12 301.97 o -5 3 1 16378.63 17225.93 433.76 o -4 3 1 8598.86 8756.82 197.75 o -3 3 1 3236.63 2977.30 90.41 o -2 3 1 32972.96 32147.28 1000.73 o -1 3 1 15264.00 10870.82 1521.45 o 0 3 1 345.45 462.71 49.16 o 1 3 1 28247.60 27907.29 1110.14 o 2 3 1 22880.34 20860.37 812.42 o 3 3 1 418.86 477.17 28.60 o 4 3 1 6278.51 6528.99 292.61 o 5 3 1 19415.01 21384.45 919.47 o 6 3 1 3319.24 3361.85 203.81 o 7 3 1 1090.06 1190.69 243.51 o 8 3 1 6575.74 6492.54 484.25 o -8 4 1 704.30 512.97 120.61 o -7 4 1 5648.29 5244.56 194.57 o -6 4 1 6524.24 7050.76 190.79 o -5 4 1 300.12 355.11 44.18 o -4 4 1 21382.88 22274.97 575.56 o -3 4 1 24040.56 24350.18 647.85 o -2 4 1 66.02 95.32 21.99 o -1 4 1 13641.07 9920.27 1066.89 o 0 4 1 15500.41 16261.58 662.05 o 1 4 1 526.16 676.11 37.31 o 2 4 1 103.32 111.47 26.26 o 3 4 1 16499.44 16756.85 872.74 o 4 4 1 7119.48 7506.87 341.61 o 5 4 1 7.67 132.97 133.67 o 6 4 1 4154.11 4371.13 218.20 o 7 4 1 1865.68 1788.31 169.52 o 8 4 1 108.13 295.75 261.23 o -8 5 1 2330.69 2147.42 161.45 o -7 5 1 872.17 841.65 70.51 o -6 5 1 4551.54 4495.40 114.92 o -5 5 1 7506.57 7482.44 163.27 o -4 5 1 133.21 150.59 28.98 o -3 5 1 4417.68 4560.62 111.12 o -2 5 1 17530.06 16860.65 591.77 o -1 5 1 24159.33 17719.54 2069.71 o 0 5 1 662.97 878.50 35.61 o 1 5 1 23888.32 23168.07 1320.15 o 2 5 1 30069.85 28829.69 1582.17 o 3 5 1 1989.95 2145.06 80.67 o 4 5 1 3461.78 3658.76 119.43 o 5 5 1 13140.31 13530.86 620.16 o 6 5 1 1456.46 1360.26 262.10 o 7 5 1 329.67 291.95 115.41 o 8 5 1 2019.57 1679.15 176.67 o -8 6 1 221.05 50.81 117.66 o -7 6 1 6506.38 6341.48 348.75 o -6 6 1 11329.77 12600.24 320.35 o -5 6 1 87.43 77.62 30.91 o -4 6 1 24912.22 25940.38 679.09 o -3 6 1 37729.08 37618.56 911.73 o -2 6 1 177.97 165.82 35.60 o -1 6 1 17131.28 13232.79 876.59 o 0 6 1 50091.72 47194.39 1739.17 o 1 6 1 3498.81 3941.55 165.15 o 2 6 1 1192.03 1232.27 62.26 o 3 6 1 22227.97 22349.81 883.26 o 4 6 1 5167.99 5221.66 244.35 o 5 6 1 254.24 316.43 30.63 o 6 6 1 11964.79 11932.13 453.36 o 7 6 1 6407.27 6810.65 452.83 o 8 6 1 50.02 219.75 148.55 o -8 7 1 587.94 358.15 105.81 o -7 7 1 179.29 185.89 50.26 o -6 7 1 1146.91 1219.10 59.71 o -5 7 1 993.49 1077.66 44.85 o -4 7 1 246.88 280.02 32.05 o -3 7 1 467.97 346.03 28.60 o -2 7 1 728.23 573.85 40.48 o -1 7 1 1337.21 1099.50 68.75 o 0 7 1 2389.26 2314.87 94.67 o 1 7 1 12614.89 13670.68 551.34 o 2 7 1 28427.13 29249.17 1862.05 o 3 7 1 1453.82 1638.85 69.58 o 4 7 1 564.50 555.72 34.45 o 5 7 1 376.38 418.67 58.15 o 6 7 1 238.51 236.96 37.29 o 7 7 1 10.76 -57.77 129.87 o -8 8 1 1097.66 734.07 83.43 o -7 8 1 9138.24 9673.20 363.86 o -6 8 1 7841.05 8344.51 286.23 o -5 8 1 25.06 59.51 42.09 o -4 8 1 17192.05 16942.88 413.47 o -3 8 1 35013.76 33583.83 1056.30 o -2 8 1 2527.46 2155.19 200.03 o -1 8 1 9971.79 8301.24 464.84 o 0 8 1 46523.34 40121.34 1626.58 o 1 8 1 1459.85 1626.83 84.03 o 2 8 1 7001.29 7562.41 356.15 o 3 8 1 31240.49 32316.76 1629.15 o 4 8 1 7600.35 7556.58 456.61 o 5 8 1 121.42 87.76 40.61 o 6 8 1 16014.71 16451.36 532.68 o 7 8 1 10114.06 9957.30 712.68 o -8 9 1 47.93 -136.55 91.03 o -7 9 1 196.10 116.66 54.85 o -6 9 1 133.60 135.13 43.46 o -5 9 1 593.79 588.40 43.93 o -4 9 1 1283.04 1237.02 53.94 o -3 9 1 699.73 693.66 51.22 o -2 9 1 1298.23 1128.24 132.68 o -1 9 1 1193.54 1137.34 45.73 o 0 9 1 1145.85 926.91 81.84 o 1 9 1 839.41 938.45 41.41 o 2 9 1 522.88 603.51 41.43 o 3 9 1 206.90 150.05 38.79 o 4 9 1 55.67 106.08 44.16 o 5 9 1 614.13 449.41 49.15 o 6 9 1 392.12 267.73 47.10 o 7 9 1 59.21 34.86 65.44 o -8 10 1 1857.56 1754.37 201.66 o -7 10 1 10261.83 10192.32 449.81 o -6 10 1 4356.63 4536.00 124.60 o -5 10 1 629.00 655.48 52.41 o -4 10 1 12658.76 12212.01 340.70 o -3 10 1 20490.05 16677.36 1260.33 o -2 10 1 4903.46 4202.52 298.92 o -1 10 1 6984.96 5745.95 172.28 o 0 10 1 34099.16 24529.02 1437.27 o 1 10 1 212.70 121.61 35.83 o 2 10 1 4119.47 3893.70 163.27 o 3 10 1 23513.59 24252.27 1594.27 o 4 10 1 7390.14 7508.38 371.38 o 5 10 1 40.93 -18.71 49.36 o 6 10 1 10308.58 10171.10 359.29 o 7 10 1 7582.14 7615.77 488.26 o -8 11 1 663.65 415.85 236.63 o -7 11 1 43.17 105.69 61.62 o -6 11 1 717.39 841.28 102.40 o -5 11 1 1900.46 1984.45 100.00 o -4 11 1 2909.11 2638.39 108.08 o -3 11 1 300.53 240.45 44.59 o -2 11 1 2238.36 1810.18 79.36 o -1 11 1 4622.61 4477.83 140.12 o 0 11 1 984.56 903.65 74.80 o 1 11 1 6504.89 5864.87 174.12 o 2 11 1 4664.42 4442.02 146.66 o 3 11 1 188.96 176.07 44.59 o 4 11 1 36.24 9.11 48.71 o 5 11 1 523.84 374.65 49.27 o 6 11 1 540.64 568.40 65.49 o 7 11 1 462.02 369.20 129.50 o -7 12 1 5947.45 5637.78 236.58 o -6 12 1 5256.19 5301.19 296.86 o -5 12 1 46.34 -46.93 53.07 o -4 12 1 12969.05 12507.13 635.36 o -3 12 1 17902.04 14436.94 1348.91 o -2 12 1 280.32 263.88 44.52 o -1 12 1 7403.38 6856.04 225.57 o 0 12 1 18084.14 14107.07 933.33 o 1 12 1 4138.99 3494.82 101.91 o 2 12 1 457.26 428.42 58.89 o 3 12 1 15596.79 15425.14 608.75 o 4 12 1 2467.51 2373.95 138.13 o 5 12 1 822.58 730.82 67.73 o 6 12 1 6423.67 5972.05 186.82 o 7 12 1 3420.74 3265.85 215.98 o -7 13 1 512.71 423.91 60.93 o -6 13 1 1948.79 1805.90 87.51 o -5 13 1 6398.83 6158.45 345.60 o -4 13 1 5149.37 4439.61 253.24 o -3 13 1 2221.80 1660.09 201.34 o -2 13 1 11133.81 9992.08 431.06 o -1 13 1 7269.31 7256.72 195.86 o 0 13 1 952.71 826.30 47.80 o 1 13 1 9016.51 7477.21 488.43 o 2 13 1 11166.47 10491.37 326.54 o 3 13 1 252.37 208.72 54.87 o 4 13 1 4384.03 4394.81 236.08 o 5 13 1 6508.38 6204.81 209.04 o 6 13 1 654.08 587.47 63.88 o 7 13 1 980.17 844.25 208.21 o -7 14 1 2174.31 2013.56 181.96 o -6 14 1 1532.52 1593.96 174.52 o -5 14 1 17.00 -1.42 85.48 o -4 14 1 4621.18 3742.94 324.48 o -3 14 1 5547.55 4807.00 340.17 o -2 14 1 12.75 -42.00 52.84 o -1 14 1 4695.94 4596.12 121.32 o 0 14 1 7671.31 7283.32 374.79 o 1 14 1 335.57 326.88 44.34 o 2 14 1 665.68 603.99 56.58 o 3 14 1 4808.30 4903.68 161.69 o 4 14 1 1355.39 1217.46 69.07 o 5 14 1 1.57 -54.58 59.44 o 6 14 1 1863.32 1614.15 172.22 o -7 15 1 568.44 524.83 100.01 o -6 15 1 5346.60 4713.70 342.81 o -5 15 1 12101.70 11697.66 807.31 o -4 15 1 3802.38 3406.50 444.27 o -3 15 1 4604.91 4492.97 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