#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/21/2012169.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_2012169_Fobs loop_ _publ_author_name 'Li, Huanrong' 'Yao, Yingming' 'Shen, Qi' 'Weng, Linhong' _publ_section_title ; Di-\m-phenylthio-bis[bis(\h^5^-methylcyclopentadienyl)(tetrahydrofuran)lanthanum(III)] bis(tetrahydrofuran) solvate ; _journal_issue 8 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 887 _journal_page_last 888 _journal_volume 57 _journal_year 2001 _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 100.031 _cell_angle_gamma 90.000 _cell_length_a 9.1535 _cell_length_b 17.3371 _cell_length_c 16.6369 _exptl_crystal_F_000 1120.00 _reflns_d_resolution_high 0.8401 _[local]_cod_data_source_file vj1111Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 000110B in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 272.00 _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 0 624.14 725.61 25.42 o 4 0 0 20190.35 22660.78 208.73 o 6 0 0 8941.96 8660.78 140.27 o 8 0 0 422.80 300.64 39.59 o 10 0 0 1455.78 1681.95 90.88 o 1 1 0 35232.02 35741.00 1061.22 o 2 1 0 2509.02 3159.58 144.23 o 3 1 0 2078.22 2070.06 84.97 o 4 1 0 2585.98 2564.98 59.95 o 5 1 0 11272.89 10682.78 101.45 o 6 1 0 1033.86 1075.51 95.47 o 7 1 0 713.17 751.42 31.38 o 8 1 0 222.16 210.20 20.50 o 9 1 0 1211.45 1265.71 52.95 o 10 1 0 0.30 -23.20 23.20 o 0 2 0 20721.84 20897.91 164.78 o 1 2 0 17226.45 17826.11 118.97 o 2 2 0 1450.56 1524.84 34.29 o 3 2 0 16222.57 16451.37 142.42 o 4 2 0 9412.76 11456.42 192.68 o 5 2 0 60.23 38.82 10.07 o 6 2 0 3197.67 3242.94 47.97 o 7 2 0 4038.89 4092.12 146.09 o 8 2 0 311.04 259.98 28.67 o 9 2 0 400.66 367.96 35.21 o 10 2 0 664.96 635.03 53.92 o 1 3 0 63.66 245.30 9.56 o 2 3 0 20672.46 22836.58 343.84 o 3 3 0 199.78 227.46 14.89 o 4 3 0 13612.34 12371.42 80.67 o 5 3 0 1909.86 1817.85 85.84 o 6 3 0 3622.18 3765.89 51.61 o 7 3 0 231.23 217.63 32.31 o 8 3 0 3150.25 3313.31 131.39 o 9 3 0 491.87 486.75 38.94 o 10 3 0 17.40 -23.55 23.55 o 0 4 0 1809.02 1809.75 36.27 o 1 4 0 10256.21 10140.73 198.62 o 2 4 0 32.58 79.90 40.29 o 3 4 0 40361.49 42672.73 179.36 o 4 4 0 147.82 119.71 10.95 o 5 4 0 16.53 16.78 8.78 o 6 4 0 0.45 -7.23 8.99 o 7 4 0 4942.05 4983.78 132.81 o 8 4 0 0.77 -16.59 16.59 o 9 4 0 495.13 509.46 37.71 o 10 4 0 3.29 32.95 24.37 o 1 5 0 3072.77 4426.15 38.11 o 2 5 0 27478.54 28464.66 130.90 o 3 5 0 1158.86 1511.76 27.39 o 4 5 0 7668.97 6982.84 62.49 o 5 5 0 2368.49 2357.87 38.22 o 6 5 0 2728.96 2711.23 86.09 o 7 5 0 142.04 94.92 15.76 o 8 5 0 1857.43 1783.07 78.21 o 9 5 0 331.43 293.38 30.45 o 10 5 0 34.83 40.05 24.03 o 0 6 0 24699.16 23259.22 133.86 o 1 6 0 4592.89 4491.80 41.52 o 2 6 0 1816.36 2395.53 79.45 o 3 6 0 7217.12 7444.29 120.93 o 4 6 0 5276.37 4805.42 59.30 o 5 6 0 2.56 5.72 8.54 o 6 6 0 2604.52 2666.36 96.58 o 7 6 0 1895.79 1719.96 98.56 o 8 6 0 98.61 75.80 20.24 o 9 6 0 297.19 348.54 34.24 o 10 6 0 455.36 539.89 44.48 o 1 7 0 19621.25 21232.34 105.77 o 2 7 0 2951.80 3110.04 70.12 o 3 7 0 1041.48 1525.32 30.19 o 4 7 0 1094.78 985.02 27.11 o 5 7 0 9662.84 9384.71 85.31 o 6 7 0 331.68 373.92 31.85 o 7 7 0 471.48 437.66 25.99 o 8 7 0 152.60 158.44 23.56 o 9 7 0 1336.62 1287.78 66.76 o 10 7 0 10.53 -19.33 19.33 o 0 8 0 45261.10 42643.91 220.89 o 1 8 0 695.72 760.03 33.32 o 2 8 0 3027.38 3177.70 32.43 o 3 8 0 134.67 98.91 17.99 o 4 8 0 8588.99 9040.71 102.82 o 5 8 0 0.57 16.57 12.44 o 6 8 0 5223.22 5058.36 132.43 o 7 8 0 82.58 75.38 20.31 o 8 8 0 457.47 410.75 33.53 o 9 8 0 27.65 26.58 18.44 o 1 9 0 12627.25 13115.22 299.62 o 2 9 0 3336.65 3249.30 79.94 o 3 9 0 627.53 867.34 33.45 o 4 9 0 1206.83 1006.87 26.18 o 5 9 0 8182.43 7882.99 131.55 o 6 9 0 204.62 207.09 22.53 o 7 9 0 140.08 147.38 23.25 o 8 9 0 338.89 333.98 27.83 o 9 9 0 650.42 570.23 165.12 o 0 10 0 11295.46 10474.97 93.90 o 1 10 0 4226.56 4262.42 42.34 o 2 10 0 316.80 404.27 17.61 o 3 10 0 6409.09 6499.85 70.16 o 4 10 0 3527.07 3300.99 73.06 o 5 10 0 20.37 4.99 11.49 o 6 10 0 1120.68 1095.91 31.91 o 7 10 0 1651.35 1580.38 79.48 o 8 10 0 66.38 46.99 24.10 o 9 10 0 123.50 143.08 26.19 o 1 11 0 632.40 686.56 39.37 o 2 11 0 11732.45 12102.90 128.05 o 3 11 0 226.19 240.63 34.23 o 4 11 0 3706.73 3370.63 56.25 o 5 11 0 473.79 508.44 24.79 o 6 11 0 1323.71 1294.52 37.18 o 7 11 0 69.24 46.32 24.33 o 8 11 0 1439.27 1421.04 48.67 o 9 11 0 154.84 170.62 56.23 o 0 12 0 304.41 287.59 21.42 o 1 12 0 4071.27 4021.82 55.17 o 2 12 0 28.73 29.90 19.90 o 3 12 0 12383.90 11941.54 194.69 o 4 12 0 0.21 -14.08 14.08 o 5 12 0 0.61 -9.74 12.79 o 6 12 0 74.18 52.30 13.38 o 7 12 0 1822.25 1823.77 69.11 o 8 12 0 2.08 -3.15 35.73 o 1 13 0 2352.67 2438.87 46.32 o 2 13 0 9691.47 10293.14 97.29 o 3 13 0 352.24 297.20 32.72 o 4 13 0 1889.36 1887.19 67.62 o 5 13 0 560.05 535.68 30.27 o 6 13 0 532.83 574.27 32.12 o 7 13 0 12.27 38.62 18.92 o 8 13 0 1096.95 1031.77 44.06 o 0 14 0 5887.03 6230.20 140.63 o 1 14 0 684.31 729.64 31.71 o 2 14 0 1095.64 1080.71 44.27 o 3 14 0 1218.57 1113.03 38.14 o 4 14 0 1629.08 1730.74 82.40 o 5 14 0 0.57 -4.21 14.97 o 6 14 0 871.49 851.61 46.70 o 7 14 0 705.43 725.19 99.22 o 1 15 0 4795.79 4911.04 91.77 o 2 15 0 144.63 183.97 22.34 o 3 15 0 521.53 505.16 30.54 o 4 15 0 50.96 25.14 16.89 o 5 15 0 2751.22 2923.54 74.64 o 6 15 0 149.50 144.72 24.11 o 7 15 0 112.80 82.20 22.10 o 0 16 0 4264.55 4583.70 131.73 o 1 16 0 15.04 26.40 20.00 o 2 16 0 281.21 246.03 24.28 o 3 16 0 38.20 2.40 16.92 o 4 16 0 1503.51 1506.33 61.29 o 5 16 0 0.05 14.89 20.05 o 6 16 0 1252.16 1222.67 59.64 o 1 17 0 1892.81 1986.17 66.83 o 2 17 0 447.31 523.29 42.02 o 3 17 0 164.57 131.65 33.76 o 4 17 0 290.35 270.84 28.31 o 5 17 0 1452.42 1594.54 60.58 o 6 17 0 116.38 129.77 25.41 o 0 18 0 1053.13 1034.38 74.32 o 1 18 0 674.77 737.14 46.43 o 2 18 0 171.91 155.97 30.04 o 3 18 0 1597.12 1555.06 63.50 o 4 18 0 371.99 374.28 31.23 o 5 18 0 1.85 6.21 20.86 o 1 19 0 111.78 110.01 28.64 o 2 19 0 1902.75 1920.04 70.76 o 3 19 0 15.52 49.91 28.52 o 4 19 0 573.72 601.85 48.30 o 0 20 0 64.98 -14.67 42.60 o 1 20 0 632.46 637.42 64.63 o 2 20 0 0.57 23.49 25.84 o -9 0 1 41.00 10.71 28.40 o -7 0 1 8959.85 9120.63 150.91 o -5 0 1 7039.06 7424.91 114.14 o -3 0 1 2023.98 1979.34 45.35 o -1 0 1 73981.80 74860.13 696.39 o 1 0 1 5259.73 7070.83 71.41 o 3 0 1 8164.14 9006.06 109.72 o 5 0 1 4794.83 5686.92 105.60 o 7 0 1 3806.15 3581.32 99.27 o 9 0 1 1057.84 1157.18 68.73 o -10 1 1 1032.52 1091.39 66.28 o -9 1 1 264.50 242.07 31.50 o -8 1 1 919.25 979.83 101.11 o -7 1 1 712.65 724.49 32.30 o -6 1 1 11540.83 12383.50 182.26 o -5 1 1 3871.24 3913.99 86.08 o -4 1 1 1993.67 1547.59 33.97 o -3 1 1 3897.15 3807.61 43.88 o -2 1 1 17231.03 18071.80 231.67 o -1 1 1 1992.02 1974.91 49.51 o 0 1 1 29057.81 25530.53 974.55 o 1 1 1 14186.01 12981.65 171.49 o 2 1 1 2216.95 2219.78 31.94 o 3 1 1 8277.75 8309.53 90.10 o 4 1 1 18149.40 17591.48 127.99 o 5 1 1 695.26 575.77 37.16 o 6 1 1 164.80 184.46 32.04 o 7 1 1 481.31 519.23 27.70 o 8 1 1 2534.44 2599.51 101.00 o 9 1 1 8.19 -18.32 18.32 o 10 1 1 175.68 216.97 38.77 o -10 2 1 485.93 538.28 44.28 o -9 2 1 174.06 125.92 26.42 o -8 2 1 1862.06 2024.83 52.25 o -7 2 1 3475.26 3573.78 55.71 o -6 2 1 16.73 5.98 14.91 o -5 2 1 6225.76 6694.26 102.12 o -4 2 1 16763.75 18108.34 313.18 o -3 2 1 3189.90 3487.84 61.05 o -2 2 1 4045.90 2956.50 27.41 o -1 2 1 35487.33 33504.03 1347.59 o 0 2 1 17184.74 16407.90 94.23 o 1 2 1 274.87 213.20 10.05 o 2 2 1 32253.74 32808.12 140.12 o 3 2 1 16871.33 16410.78 92.00 o 4 2 1 19.91 0.60 7.88 o 5 2 1 2511.34 2653.58 98.89 o 6 2 1 3966.09 4291.21 149.78 o 7 2 1 302.53 323.42 27.34 o 8 2 1 90.53 91.84 22.96 o 9 2 1 845.49 936.13 47.16 o 10 2 1 445.61 475.98 41.32 o -10 3 1 77.85 103.22 27.68 o -9 3 1 2121.31 2353.74 96.18 o -8 3 1 116.25 93.50 18.19 o -7 3 1 2314.25 2441.06 46.68 o -6 3 1 409.87 517.52 26.56 o -5 3 1 6226.86 6904.59 133.44 o -4 3 1 995.63 882.10 38.06 o -3 3 1 34628.15 32989.03 179.10 o -2 3 1 9752.18 10357.41 198.98 o -1 3 1 29938.90 29866.00 181.51 o 0 3 1 295.40 429.38 18.41 o 1 3 1 16843.17 15953.73 143.56 o 2 3 1 196.25 94.63 15.33 o 3 3 1 2881.97 3024.99 40.37 o 4 3 1 2040.76 1820.62 29.35 o 5 3 1 5020.23 4912.42 52.87 o 6 3 1 183.29 276.17 18.57 o 7 3 1 2633.30 2803.60 109.41 o 8 3 1 467.14 475.84 35.69 o 9 3 1 127.56 96.44 29.22 o 10 3 1 26.61 38.81 24.33 o -10 4 1 698.93 778.30 39.16 o -9 4 1 0.00 -18.71 18.71 o -8 4 1 3604.31 3845.86 145.42 o -7 4 1 49.64 22.79 12.62 o -6 4 1 31.99 23.63 10.16 o -5 4 1 0.67 -4.31 9.52 o -4 4 1 33706.29 34117.68 250.25 o -3 4 1 1351.76 1144.53 22.96 o -2 4 1 24864.23 22729.33 258.19 o -1 4 1 533.74 853.30 17.51 o 0 4 1 3717.80 3746.13 37.14 o 1 4 1 7754.48 6500.01 64.67 o 2 4 1 39703.70 36170.59 153.94 o 3 4 1 292.91 372.10 43.73 o 4 4 1 692.17 487.37 19.00 o 5 4 1 68.66 63.23 11.23 o 6 4 1 4807.39 5031.85 97.34 o 7 4 1 1.40 -14.07 14.07 o 8 4 1 442.72 503.97 72.31 o 9 4 1 17.82 16.62 20.95 o 10 4 1 1051.48 1109.89 53.89 o -10 5 1 188.21 221.92 28.17 o -9 5 1 1766.36 1853.21 59.81 o -8 5 1 219.71 189.57 19.99 o -7 5 1 1050.87 1019.40 33.18 o -6 5 1 1338.72 1424.84 51.72 o -5 5 1 9231.13 9802.36 171.19 o -4 5 1 742.16 658.72 27.86 o -3 5 1 22846.01 20613.30 108.44 o -2 5 1 3012.45 2556.54 29.18 o -1 5 1 447.49 440.18 17.08 o 0 5 1 4712.75 4852.43 37.49 o 1 5 1 15259.73 14362.67 126.85 o 2 5 1 498.89 539.09 14.46 o 3 5 1 3944.19 3685.23 38.62 o 4 5 1 2551.67 2763.06 37.45 o 5 5 1 5706.13 5632.94 135.20 o 6 5 1 5.72 -3.13 9.52 o 7 5 1 1557.11 1673.25 68.65 o 8 5 1 404.58 445.57 32.52 o 9 5 1 189.39 179.83 27.47 o 10 5 1 19.64 6.93 23.02 o -10 6 1 328.18 331.66 28.79 o -9 6 1 167.67 198.37 24.80 o -8 6 1 1381.90 1401.28 50.01 o -7 6 1 2557.34 2523.03 91.92 o -6 6 1 168.11 184.91 16.82 o -5 6 1 2894.33 3073.59 44.41 o -4 6 1 8986.49 9265.55 73.21 o -3 6 1 1628.02 2001.17 81.66 o -2 6 1 1806.44 1653.67 37.71 o -1 6 1 17387.45 16936.69 79.23 o 0 6 1 6935.20 7488.54 96.84 o 1 6 1 2107.46 1361.53 72.45 o 2 6 1 13887.52 12684.12 205.82 o 3 6 1 8685.32 7359.23 67.07 o 4 6 1 814.90 652.77 22.18 o 5 6 1 1561.98 1944.83 66.47 o 6 6 1 3434.55 3468.26 131.81 o 7 6 1 654.06 629.44 36.19 o 8 6 1 33.29 51.52 19.96 o 9 6 1 834.27 959.30 46.75 o 10 6 1 321.55 298.95 33.21 o -10 7 1 596.86 611.83 37.01 o -9 7 1 160.24 107.89 21.25 o -8 7 1 709.16 701.01 33.23 o -7 7 1 707.21 743.06 28.22 o -6 7 1 8509.95 8610.55 314.20 o -5 7 1 393.93 447.47 23.65 o -4 7 1 23.27 5.09 7.17 o -3 7 1 447.83 401.32 17.52 o -2 7 1 25009.85 22898.09 304.37 o -1 7 1 665.36 812.35 20.94 o 0 7 1 12397.93 13790.08 79.67 o 1 7 1 3133.87 3126.64 34.28 o 2 7 1 3731.92 3792.89 40.69 o 3 7 1 1480.49 1439.34 23.96 o 4 7 1 7119.18 7138.25 142.98 o 5 7 1 411.36 331.77 21.47 o 6 7 1 0.96 -10.09 10.09 o 7 7 1 290.44 281.51 27.91 o 8 7 1 1836.35 1992.37 59.45 o 9 7 1 3.12 10.40 19.58 o -9 8 1 63.67 53.25 18.79 o -8 8 1 0.74 -0.99 28.52 o -7 8 1 4167.01 4224.31 93.31 o -6 8 1 0.06 -3.56 10.87 o -5 8 1 6640.69 6598.67 105.90 o -4 8 1 331.20 327.63 18.93 o -3 8 1 2800.37 3250.90 38.31 o -2 8 1 1.04 -5.91 6.71 o -1 8 1 32044.45 31627.97 141.16 o 0 8 1 6.59 11.76 8.26 o 1 8 1 1187.74 849.55 18.36 o 2 8 1 202.85 181.66 13.51 o 3 8 1 6284.53 5138.26 45.24 o 4 8 1 232.84 299.69 18.02 o 5 8 1 3404.61 3430.73 73.80 o 6 8 1 12.54 -3.08 10.28 o 7 8 1 934.43 922.84 51.25 o 8 8 1 13.08 12.20 17.32 o 9 8 1 860.08 838.65 44.47 o -9 9 1 181.82 154.51 23.72 o -8 9 1 361.62 324.75 26.49 o -7 9 1 30.43 48.86 13.36 o -6 9 1 6401.63 6500.11 79.48 o -5 9 1 956.72 1033.84 29.19 o -4 9 1 1107.05 1008.94 26.40 o -3 9 1 3384.78 3191.31 39.81 o -2 9 1 6039.82 5022.50 54.82 o -1 9 1 674.57 635.37 36.12 o 0 9 1 17414.77 18959.75 91.83 o 1 9 1 4823.17 5204.41 46.90 o 2 9 1 1083.03 1050.77 94.29 o 3 9 1 37.03 36.19 11.64 o 4 9 1 7620.71 7708.91 74.58 o 5 9 1 757.93 777.24 28.65 o 6 9 1 269.70 228.66 22.17 o 7 9 1 405.64 367.99 52.05 o 8 9 1 1340.82 1234.04 50.14 o 9 9 1 115.05 141.84 27.06 o -9 10 1 26.41 34.97 20.38 o -8 10 1 998.14 1097.52 41.61 o -7 10 1 982.57 990.47 31.89 o -6 10 1 12.78 -10.78 10.78 o -5 10 1 2009.18 1860.71 37.41 o -4 10 1 6797.01 6671.03 62.70 o -3 10 1 627.73 664.17 22.17 o -2 10 1 3163.76 2999.17 45.42 o -1 10 1 7611.34 7557.81 54.52 o 0 10 1 5388.48 5501.03 59.39 o 1 10 1 1.21 9.82 6.56 o 2 10 1 5047.70 4638.73 153.33 o 3 10 1 4251.13 4275.89 109.78 o 4 10 1 14.83 39.48 50.28 o 5 10 1 1562.46 1547.69 50.95 o 6 10 1 1598.11 1513.51 37.80 o 7 10 1 279.62 248.25 40.40 o 8 10 1 12.70 4.20 30.15 o 9 10 1 372.09 321.95 39.35 o -9 11 1 1363.98 1349.38 64.18 o -8 11 1 121.40 132.38 23.17 o -7 11 1 963.05 921.58 44.26 o -6 11 1 216.88 201.82 17.73 o -5 11 1 3255.06 3279.51 48.32 o -4 11 1 56.45 35.93 12.24 o -3 11 1 9614.54 9201.09 87.25 o -2 11 1 1447.55 1314.13 34.30 o -1 11 1 20.32 -14.20 14.20 o 0 11 1 764.66 771.67 40.66 o 1 11 1 12788.54 13003.71 89.92 o 2 11 1 3.19 -5.64 19.44 o 3 11 1 2199.56 2065.74 43.35 o 4 11 1 1108.55 1094.21 40.78 o 5 11 1 1844.36 1728.23 87.90 o 6 11 1 0.05 1.66 18.16 o 7 11 1 957.93 1026.75 54.16 o 8 11 1 147.50 139.13 24.85 o -8 12 1 1903.78 1928.86 54.70 o -7 12 1 14.32 -8.00 15.97 o -6 12 1 12.01 -1.29 12.10 o -5 12 1 11.48 -2.41 11.62 o -4 12 1 8663.80 8660.90 91.77 o -3 12 1 4.43 28.68 26.07 o -2 12 1 3421.86 3418.76 53.90 o -1 12 1 25.11 66.05 49.82 o 0 12 1 2039.10 2103.70 32.99 o 1 12 1 18.97 6.10 10.36 o 2 12 1 9071.34 8893.83 103.78 o 3 12 1 1.64 -17.44 46.21 o 4 12 1 65.84 27.37 24.91 o 5 12 1 137.96 121.27 18.54 o 6 12 1 1509.77 1531.07 58.73 o 7 12 1 66.54 73.89 20.20 o 8 12 1 123.94 129.09 24.03 o -8 13 1 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