#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2011311.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_2011311_Fobs loop_ _publ_author_name 'Click, Damon R.' 'Scott, Brian L.' 'Watkin, John G.' _publ_section_title ; Tris[(pentafluorophenyl)trimethylsilylamido](tetrahydrofuran)samarium(III) ; _journal_issue 9 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1095 _journal_page_last 1096 _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 102.770 _cell_angle_gamma 90.000 _cell_length_a 17.4470 _cell_length_b 10.4670 _cell_length_c 21.9340 _exptl_crystal_F_000 1956.00 _reflns_d_resolution_high 0.8405 _[local]_cod_data_source_file fr1269Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' XR160 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 407.59 _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 3 0 0 12594.83 12751.63 95.92 o 4 0 0 20567.90 20384.88 275.24 o 5 0 0 6368.72 7368.19 205.21 o 6 0 0 70151.69 68882.34 550.48 o 7 0 0 257.03 422.44 46.73 o 8 0 0 4563.65 4270.37 105.78 o 9 0 0 816.80 796.26 29.88 o 10 0 0 19134.59 18209.46 231.05 o 11 0 0 682.22 663.58 41.47 o 12 0 0 8681.43 8018.23 183.13 o 13 0 0 137.52 136.65 38.28 o 14 0 0 2023.61 2249.17 77.58 o 15 0 0 1437.59 1418.62 56.87 o 16 0 0 3556.20 3267.56 272.97 o 17 0 0 323.81 473.56 55.35 o 18 0 0 1611.29 1760.89 71.40 o 19 0 0 2.18 40.24 57.28 o 20 0 0 498.98 486.49 66.93 o 2 1 0 438.85 518.00 17.18 o 3 1 0 23425.64 23835.81 749.39 o 4 1 0 18084.76 16982.91 290.60 o 5 1 0 60979.65 57665.13 1751.36 o 6 1 0 999.60 1224.74 69.31 o 7 1 0 1157.30 1128.75 38.74 o 8 1 0 87.66 40.97 16.46 o 9 1 0 2237.39 2111.53 60.48 o 10 1 0 1588.23 1321.01 35.54 o 11 1 0 17.73 7.62 25.33 o 12 1 0 511.03 450.77 36.29 o 13 1 0 1353.32 1472.94 39.63 o 14 1 0 246.79 237.12 30.73 o 15 1 0 54.65 3.54 41.30 o 16 1 0 80.80 68.00 35.64 o 17 1 0 548.63 705.30 46.66 o 18 1 0 5.37 20.44 52.79 o 19 1 0 47.17 18.05 44.85 o 20 1 0 86.18 33.18 45.49 o 0 2 0 263.54 330.10 19.84 o 1 2 0 10.92 38.62 16.49 o 2 2 0 49267.77 48041.14 5454.75 o 3 2 0 22845.54 22355.63 2545.54 o 4 2 0 22481.29 21190.21 1937.69 o 5 2 0 773.49 789.74 46.25 o 6 2 0 16402.83 14920.61 1091.29 o 7 2 0 1574.32 1530.91 52.18 o 8 2 0 35500.99 32282.00 648.96 o 9 2 0 153.33 202.75 47.69 o 10 2 0 10908.39 10460.80 430.97 o 11 2 0 0.56 4.32 33.04 o 12 2 0 13094.92 12634.51 294.24 o 13 2 0 677.77 723.73 45.80 o 14 2 0 20399.33 20129.96 342.89 o 15 2 0 62.09 100.63 71.95 o 16 2 0 7347.17 7070.95 239.58 o 17 2 0 96.51 306.73 90.11 o 18 2 0 4084.85 3927.93 286.60 o 19 2 0 0.37 19.18 114.02 o 1 3 0 8179.76 7657.51 127.10 o 2 3 0 198.65 70.12 18.83 o 3 3 0 8.11 48.28 20.56 o 4 3 0 1.63 36.49 23.54 o 5 3 0 1311.08 1125.82 118.56 o 6 3 0 147.40 133.56 23.98 o 7 3 0 1712.95 1492.64 108.16 o 8 3 0 110.82 152.01 30.58 o 9 3 0 1893.60 1756.77 105.41 o 10 3 0 1135.58 1173.95 75.05 o 11 3 0 14.07 -34.89 34.89 o 12 3 0 467.11 395.45 40.46 o 13 3 0 1058.50 1015.88 122.62 o 14 3 0 235.07 175.12 63.46 o 15 3 0 1021.35 984.97 64.40 o 16 3 0 339.83 450.08 53.23 o 17 3 0 30.91 141.99 56.87 o 18 3 0 66.96 135.40 56.79 o 19 3 0 2.75 60.58 70.14 o 0 4 0 10846.13 9239.41 218.95 o 1 4 0 377.43 290.97 30.95 o 2 4 0 35198.41 32215.31 1554.40 o 3 4 0 8973.46 8316.21 535.07 o 4 4 0 30326.52 29516.95 3657.14 o 5 4 0 14459.84 15377.35 1661.49 o 6 4 0 30484.23 29360.04 2543.86 o 7 4 0 3724.82 4014.90 273.09 o 8 4 0 18072.77 17131.04 1443.26 o 9 4 0 41.04 60.58 33.11 o 10 4 0 13440.78 11916.81 952.65 o 11 4 0 26.71 97.90 37.16 o 12 4 0 12891.58 12627.91 256.45 o 13 4 0 1902.56 1601.80 82.70 o 14 4 0 6985.95 6736.98 231.38 o 15 4 0 279.22 232.76 52.04 o 16 4 0 4315.39 3997.86 132.06 o 17 4 0 373.15 191.65 70.15 o 18 4 0 4225.18 4426.29 147.29 o 19 4 0 113.02 209.50 67.85 o 1 5 0 1024.32 1163.24 41.06 o 2 5 0 862.04 777.56 91.79 o 3 5 0 5745.20 4867.81 140.94 o 4 5 0 137.95 136.42 28.94 o 5 5 0 1729.87 1901.50 110.19 o 6 5 0 0.21 17.72 30.79 o 7 5 0 2203.54 1896.72 191.94 o 8 5 0 674.72 654.98 39.27 o 9 5 0 884.39 976.76 76.97 o 10 5 0 7.10 8.21 37.05 o 11 5 0 319.42 258.09 57.73 o 12 5 0 664.34 604.24 51.79 o 13 5 0 1408.03 1429.49 62.28 o 14 5 0 13.62 -13.14 50.03 o 15 5 0 758.85 713.89 61.09 o 16 5 0 6.76 -13.10 54.62 o 17 5 0 576.24 582.86 91.31 o 18 5 0 179.61 25.12 104.93 o 0 6 0 34731.81 32636.97 502.92 o 1 6 0 773.43 814.87 37.94 o 2 6 0 9359.64 7918.08 187.33 o 3 6 0 7347.69 7096.67 794.89 o 4 6 0 9650.12 9220.92 576.54 o 5 6 0 33.45 56.79 33.57 o 6 6 0 9895.67 9592.35 980.97 o 7 6 0 151.25 91.99 48.52 o 8 6 0 6167.54 5581.49 267.59 o 9 6 0 632.16 617.20 64.30 o 10 6 0 7991.90 7788.42 865.28 o 11 6 0 129.78 36.04 49.18 o 12 6 0 9225.08 8893.89 735.49 o 13 6 0 26.65 -32.00 50.65 o 14 6 0 6846.79 6854.77 250.98 o 15 6 0 10.74 8.30 62.15 o 16 6 0 4889.82 5080.16 201.49 o 17 6 0 1.04 155.17 146.64 o 1 7 0 1248.09 1167.81 88.68 o 2 7 0 52.57 45.46 100.87 o 3 7 0 797.14 655.10 41.99 o 4 7 0 318.90 262.68 60.47 o 5 7 0 3669.57 3734.49 135.65 o 6 7 0 14.49 -28.67 50.91 o 7 7 0 4900.97 5081.69 691.27 o 8 7 0 111.10 170.03 45.65 o 9 7 0 3396.94 2879.97 402.52 o 10 7 0 595.14 597.90 97.40 o 11 7 0 1386.01 1557.91 239.63 o 12 7 0 80.92 72.32 52.64 o 13 7 0 1254.27 1306.74 92.03 o 14 7 0 228.88 175.94 58.29 o 15 7 0 1004.71 865.39 155.97 o 16 7 0 26.02 54.26 71.47 o 0 8 0 6989.01 6887.37 306.67 o 1 8 0 76.37 16.28 40.97 o 2 8 0 7046.13 6586.41 215.65 o 3 8 0 0.06 -24.00 43.05 o 4 8 0 3038.66 3044.73 209.87 o 5 8 0 365.16 337.75 65.25 o 6 8 0 6764.70 6345.59 207.27 o 7 8 0 506.10 532.67 55.16 o 8 8 0 4724.23 4563.64 201.02 o 9 8 0 341.62 388.68 75.29 o 10 8 0 5166.00 5028.94 320.30 o 11 8 0 87.07 29.78 66.33 o 12 8 0 3861.67 3871.44 290.18 o 13 8 0 542.61 635.55 65.49 o 14 8 0 2888.38 3035.93 148.44 o 15 8 0 94.62 232.10 93.70 o 1 9 0 6459.25 5980.97 408.50 o 2 9 0 8.67 18.73 50.68 o 3 9 0 1173.85 853.58 60.54 o 4 9 0 229.94 252.11 52.82 o 5 9 0 1719.83 1581.45 72.11 o 6 9 0 474.27 522.89 56.82 o 7 9 0 2103.14 2061.33 181.30 o 8 9 0 146.28 238.49 55.01 o 9 9 0 1744.27 1831.36 223.37 o 10 9 0 1410.97 1587.09 100.03 o 11 9 0 1715.86 1712.41 312.29 o 12 9 0 77.86 134.44 61.03 o 13 9 0 859.14 822.32 73.12 o 0 10 0 3460.70 3468.07 171.86 o 1 10 0 710.32 588.74 63.36 o 2 10 0 3895.36 3552.11 122.14 o 3 10 0 130.81 55.44 55.17 o 4 10 0 4265.94 4022.23 123.45 o 5 10 0 154.95 114.07 55.26 o 6 10 0 3970.18 4085.90 387.47 o 7 10 0 170.98 225.33 58.59 o 8 10 0 2739.21 2855.04 177.24 o 9 10 0 8.54 56.79 58.33 o 10 10 0 1026.10 1128.50 288.51 o 11 10 0 14.33 -52.78 61.64 o 12 10 0 1596.13 1824.13 147.72 o 1 11 0 2434.28 2248.06 122.38 o 2 11 0 404.30 441.71 65.89 o 3 11 0 856.01 741.24 103.74 o 4 11 0 533.83 472.52 65.40 o 5 11 0 779.26 926.33 108.52 o 6 11 0 322.61 318.19 126.33 o 7 11 0 1604.74 1692.62 84.56 o 8 11 0 0.09 -47.23 63.73 o 9 11 0 678.79 771.13 100.39 o 0 12 0 582.62 605.70 97.76 o 1 12 0 96.43 45.37 95.61 o 2 12 0 1022.58 1047.74 79.01 o 3 12 0 39.62 50.38 70.27 o 4 12 0 1309.18 1395.04 84.16 o 5 12 0 44.24 -70.87 70.87 o -20 1 1 141.36 206.94 50.46 o -19 1 1 3026.69 3154.82 94.15 o -18 1 1 37.20 171.26 40.24 o -17 1 1 5983.15 5980.58 149.26 o -16 1 1 762.42 795.28 40.08 o -15 1 1 8615.20 8577.68 169.97 o -14 1 1 288.75 327.27 32.58 o -13 1 1 18872.90 18678.97 466.11 o -12 1 1 16.95 48.54 26.51 o -11 1 1 23642.78 22679.24 223.97 o -10 1 1 2003.90 2291.48 53.92 o -9 1 1 23203.03 22431.37 272.00 o -8 1 1 906.50 941.31 22.76 o -7 1 1 43751.53 41735.54 1402.01 o -6 1 1 12603.33 12763.96 390.83 o -5 1 1 82198.76 78663.90 3613.93 o -4 1 1 1674.28 1715.11 59.41 o -3 1 1 8538.33 7844.17 341.11 o -2 1 1 7436.67 7404.23 437.78 o 1 1 1 146713.69 147336.47 1735.15 o 2 1 1 6291.96 5612.30 47.15 o 3 1 1 17873.55 17044.47 94.41 o 4 1 1 2026.69 2084.75 46.75 o 5 1 1 265.26 551.32 62.41 o 6 1 1 16876.52 17211.06 210.99 o 7 1 1 16837.36 15789.58 232.47 o 8 1 1 30.77 24.25 16.60 o 9 1 1 17714.52 16569.97 149.03 o 10 1 1 189.51 179.08 36.95 o 11 1 1 23718.71 22572.90 196.44 o 12 1 1 1108.43 1117.28 31.96 o 13 1 1 10802.35 10583.15 260.89 o 14 1 1 65.09 133.90 30.62 o 15 1 1 11525.02 11367.38 190.12 o 16 1 1 59.98 135.23 37.59 o 17 1 1 7400.00 7459.64 233.30 o 18 1 1 0.88 104.87 40.82 o 19 1 1 2124.87 2136.14 80.39 o -20 2 1 40.60 136.41 71.53 o -19 2 1 36.11 82.19 60.19 o -18 2 1 732.15 902.69 66.85 o -17 2 1 136.95 182.50 54.26 o -16 2 1 8.50 -16.63 52.81 o -15 2 1 116.01 104.80 48.24 o -14 2 1 377.50 558.28 50.69 o -13 2 1 1170.07 1239.08 99.79 o -12 2 1 2462.62 2094.63 76.42 o -11 2 1 1745.56 1646.93 73.62 o -10 2 1 29.63 48.40 34.90 o -9 2 1 1934.76 1990.30 242.26 o -8 2 1 616.13 561.76 40.52 o -7 2 1 2131.32 2136.62 148.44 o -6 2 1 1600.85 1522.01 51.32 o -5 2 1 118.87 192.79 20.60 o -4 2 1 61.79 48.18 18.61 o -3 2 1 2720.05 2594.52 226.84 o -2 2 1 346.30 361.53 44.58 o -1 2 1 465.92 417.04 57.73 o 0 2 1 6131.30 5432.37 342.77 o 1 2 1 1777.02 1497.41 48.70 o 2 2 1 11644.42 11916.27 1034.87 o 3 2 1 2769.12 2611.41 144.73 o 4 2 1 3037.19 3165.76 89.40 o 5 2 1 3105.84 3218.09 86.43 o 6 2 1 8641.12 7847.19 128.30 o 7 2 1 248.14 256.41 24.84 o 8 2 1 535.72 454.70 32.62 o 9 2 1 337.26 286.00 45.42 o 10 2 1 114.19 101.88 33.55 o 11 2 1 291.57 312.42 61.19 o 12 2 1 6.98 35.72 39.46 o 13 2 1 35.80 -32.40 46.61 o 14 2 1 232.62 20.33 69.32 o 15 2 1 156.81 134.56 50.45 o 16 2 1 2748.40 2665.29 90.71 o 17 2 1 140.80 203.12 55.76 o 18 2 1 278.16 259.69 111.63 o 19 2 1 146.80 135.21 64.90 o -19 3 1 3605.54 3877.77 104.97 o -18 3 1 151.26 136.40 58.22 o -17 3 1 2822.08 2906.24 225.28 o -16 3 1 51.72 5.22 53.64 o -15 3 1 11518.55 11366.57 279.11 o -14 3 1 8.45 11.10 70.51 o -13 3 1 6482.43 6236.65 192.93 o -12 3 1 463.56 459.12 56.05 o -11 3 1 9078.42 9258.35 243.21 o -10 3 1 399.89 467.57 37.59 o -9 3 1 35186.63 32774.27 2047.16 o -8 3 1 1394.14 1270.72 180.83 o -7 3 1 15998.52 15852.95 1288.24 o -6 3 1 702.21 747.46 61.31 o -5 3 1 39336.71 39514.71 4442.71 o -4 3 1 1076.78 1153.68 206.64 o -3 3 1 20236.83 19880.18 1909.72 o -2 3 1 836.79 733.34 29.64 o -1 3 1 4697.54 4068.18 92.42 o 0 3 1 107.42 125.61 19.27 o 1 3 1 36593.00 33359.33 545.34 o 2 3 1 18.40 -1.20 18.93 o 3 3 1 36206.41 37710.30 3381.90 o 4 3 1 843.12 852.08 89.16 o 5 3 1 43717.74 43051.35 3230.83 o 6 3 1 384.17 415.20 60.59 o 7 3 1 42089.55 40050.70 1236.61 o 8 3 1 8353.23 7880.26 381.01 o 9 3 1 55898.13 53282.37 1274.26 o 10 3 1 594.34 603.48 70.39 o 11 3 1 4828.10 4699.04 156.93 o 12 3 1 191.28 146.21 40.48 o 13 3 1 16574.78 16099.10 933.77 o 14 3 1 144.39 167.02 49.93 o 15 3 1 7600.79 7348.15 235.80 o 16 3 1 581.23 570.74 56.67 o 17 3 1 2982.69 2945.48 114.14 o 18 3 1 200.60 350.18 83.42 o 19 3 1 5741.54 5724.25 223.19 o -19 4 1 32.64 26.80 67.02 o -18 4 1 2.50 -6.57 63.02 o -17 4 1 330.67 266.74 59.97 o -16 4 1 1289.13 1344.91 69.46 o -15 4 1 63.26 141.83 51.19 o -14 4 1 3298.40 2976.53 100.37 o -13 4 1 213.51 182.62 68.12 o -12 4 1 14.04 19.41 44.05 o -11 4 1 11.23 40.60 36.73 o -10 4 1 3195.53 3098.69 324.60 o -9 4 1 700.56 704.08 39.12 o -8 4 1 2498.91 2427.16 336.79 o -7 4 1 197.27 186.72 63.10 o -6 4 1 801.04 833.08 80.67 o -5 4 1 5295.47 5392.76 599.24 o -4 4 1 25509.61 23226.61 2634.10 o -3 4 1 3811.66 3497.52 195.76 o -2 4 1 2229.07 2211.73 100.51 o -1 4 1 1097.90 1020.00 34.20 o 0 4 1 915.35 879.20 31.51 o 1 4 1 82.75 65.00 20.87 o 2 4 1 1468.64 1068.02 43.83 o 3 4 1 0.66 6.27 23.07 o 4 4 1 436.50 439.71 54.38 o 5 4 1 47.51 80.46 28.92 o 6 4 1 727.08 772.63 45.18 o 7 4 1 3703.30 3476.80 115.01 o 8 4 1 4845.41 4692.75 353.88 o 9 4 1 3651.41 3558.82 118.84 o 10 4 1 41.10 35.44 37.10 o 11 4 1 2159.49 2053.36 75.29 o 12 4 1 5.11 41.28 45.59 o 13 4 1 49.87 116.61 138.64 o 14 4 1 2063.00 2017.31 71.60 o 15 4 1 12.53 67.35 52.47 o 16 4 1 62.49 32.98 56.20 o 17 4 1 1.68 60.99 57.47 o 18 4 1 323.44 256.90 71.83 o -18 5 1 226.36 437.13 65.33 o -17 5 1 5198.46 5051.91 166.05 o -16 5 1 122.36 93.20 56.34 o -15 5 1 4576.76 4506.24 141.42 o -14 5 1 1583.19 1547.63 84.50 o -13 5 1 7768.06 8312.92 254.68 o -12 5 1 439.91 630.03 92.03 o -11 5 1 11379.42 10948.36 708.48 o -10 5 1 111.44 117.84 54.50 o -9 5 1 4046.37 4077.89 308.23 o -8 5 1 2476.28 2317.74 205.45 o -7 5 1 26056.98 24918.42 3228.80 o -6 5 1 204.08 247.65 32.51 o -5 5 1 41139.72 39880.61 4747.47 o -4 5 1 2185.30 2110.18 118.20 o -3 5 1 42643.54 38116.66 2091.62 o -2 5 1 73.11 45.39 26.50 o -1 5 1 50921.60 45824.82 1565.99 o 0 5 1 19345.87 17951.74 359.02 o 1 5 1 38035.26 35506.96 324.09 o 2 5 1 54.46 35.79 28.47 o 3 5 1 33976.13 32277.70 1742.04 o 4 5 1 3820.07 3895.43 177.12 o 5 5 1 19872.54 19746.09 1742.88 o 6 5 1 84.52 78.06 31.91 o 7 5 1 17789.69 17306.52 937.47 o 8 5 1 493.66 436.25 36.59 o 9 5 1 5282.73 4700.25 177.36 o 10 5 1 11.39 -55.45 55.45 o 11 5 1 8075.28 8195.86 209.64 o 12 5 1 1276.19 1248.61 57.32 o 13 5 1 2176.67 2243.49 86.50 o 14 5 1 165.11 171.75 85.21 o 15 5 1 1858.90 1751.90 72.34 o 16 5 1 24.96 -36.48 56.53 o 17 5 1 2362.58 2394.52 244.53 o 18 5 1 167.47 205.02 65.74 o -17 6 1 172.88 242.77 64.87 o -16 6 1 403.76 505.29 171.74 o -15 6 1 338.16 327.01 75.29 o -14 6 1 643.45 549.14 79.72 o -13 6 1 0.51 48.76 85.57 o -12 6 1 670.81 782.42 89.28 o -11 6 1 2347.37 2489.63 299.86 o -10 6 1 273.49 397.06 79.60 o -9 6 1 1273.73 1284.50 241.42 o -8 6 1 1542.30 1414.23 138.76 o -7 6 1 1000.99 1018.00 140.19 o -6 6 1 6162.96 6538.10 600.92 o -5 6 1 780.50 712.69 43.74 o -4 6 1 881.06 887.79 40.57 o -3 6 1 147.50 153.08 32.29 o -2 6 1 309.53 224.03 41.11 o -1 6 1 1274.02 1298.36 44.68 o 0 6 1 4373.00 3737.92 134.71 o 1 6 1 140.97 176.88 43.74 o 2 6 1 2376.41 2331.17 117.84 o 3 6 1 4878.29 4606.10 230.18 o 4 6 1 3646.91 3610.40 192.18 o 5 6 1 748.91 812.69 41.55 o 6 6 1 4101.16 4292.93 306.08 o 7 6 1 419.72 436.53 39.00 o 8 6 1 1016.10 1086.54 122.14 o 9 6 1 2371.51 2360.98 202.22 o 10 6 1 992.71 907.64 143.42 o 11 6 1 1122.16 1207.79 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