#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2201816.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_2201816_Fobs loop_ _publ_author_name 'Rabe, Gerd W.' 'Zhang-Pre\&se, Mei' 'Golen, James A.' 'Rheingold, Arnold L.' _publ_section_title ; Bis(cyclooctatetraenyl)thulium lithium tris(tetrahydrofuran) ; _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m255 _journal_page_last m256 _journal_volume 59 _journal_year 2003 _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 93.604 _cell_angle_gamma 90.000 _cell_length_a 8.7578 _cell_length_b 13.9951 _cell_length_c 20.7692 _exptl_crystal_F_000 1216.00 _reflns_d_resolution_high 0.7635 _[local]_cod_data_source_file bt6256Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' rab47 in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 379.79 _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 144242.36 160895.03 1872.01 o 4 0 0 81179.64 85998.79 1022.71 o 6 0 0 24224.70 24689.14 481.31 o 8 0 0 16868.83 16280.08 327.67 o 10 0 0 6601.23 6147.11 210.93 o 2 1 0 3221.88 3477.21 45.51 o 3 1 0 1951.05 1952.63 36.06 o 4 1 0 3.05 -3.65 12.45 o 5 1 0 1074.85 1206.51 35.95 o 6 1 0 2.65 11.39 15.22 o 7 1 0 28.17 21.74 30.88 o 8 1 0 4.68 -14.71 29.86 o 9 1 0 263.66 292.67 42.07 o 10 1 0 15.11 33.67 45.43 o 11 1 0 0.21 77.55 36.62 o 0 2 0 134846.94 157510.47 2279.97 o 1 2 0 10132.30 10709.96 131.95 o 2 2 0 38765.61 41159.62 349.09 o 3 2 0 6968.19 7128.16 85.25 o 4 2 0 66247.67 70853.01 657.59 o 5 2 0 718.38 747.69 30.82 o 6 2 0 16665.82 15779.66 254.27 o 7 2 0 1945.55 1895.53 119.32 o 8 2 0 11972.00 11297.44 179.43 o 9 2 0 711.55 696.45 61.90 o 10 2 0 5556.30 5214.87 148.94 o 11 2 0 493.15 506.24 122.16 o 1 3 0 350.53 334.92 15.57 o 2 3 0 786.32 764.79 19.69 o 3 3 0 2417.41 2458.51 36.80 o 4 3 0 3.43 18.38 9.96 o 5 3 0 2.88 -5.02 15.33 o 6 3 0 113.67 109.52 22.48 o 7 3 0 12.39 10.34 27.33 o 8 3 0 16.05 -43.95 34.56 o 9 3 0 89.99 77.08 52.09 o 10 3 0 38.45 51.23 39.65 o 11 3 0 118.81 163.59 85.51 o 0 4 0 12069.60 12923.03 212.73 o 1 4 0 22059.01 22596.32 321.14 o 2 4 0 20689.90 21636.16 244.26 o 3 4 0 23824.21 24642.83 244.47 o 4 4 0 20754.11 21878.29 227.49 o 5 4 0 6577.84 6120.60 90.13 o 6 4 0 5896.31 5551.41 90.98 o 7 4 0 8277.44 7751.50 159.00 o 8 4 0 9042.80 8690.34 258.21 o 9 4 0 5079.05 4909.22 231.11 o 10 4 0 3619.54 3550.10 159.48 o 11 4 0 2576.02 2767.51 293.18 o 1 5 0 55.05 94.15 14.08 o 3 5 0 17.00 44.00 16.95 o 4 5 0 112.54 152.39 15.41 o 5 5 0 255.27 371.84 28.62 o 6 5 0 88.01 39.54 26.16 o 7 5 0 80.29 83.05 38.32 o 8 5 0 15.44 17.41 36.17 o 9 5 0 33.94 15.63 60.27 o 10 5 0 58.51 142.83 105.87 o 0 6 0 9781.04 10167.56 186.06 o 1 6 0 43573.16 46575.64 500.46 o 2 6 0 7163.72 7392.14 93.69 o 3 6 0 28617.58 28386.34 283.77 o 4 6 0 7163.90 7205.29 149.58 o 5 6 0 19990.96 19642.86 287.07 o 6 6 0 3223.59 2944.90 88.60 o 7 6 0 13826.18 12974.77 225.80 o 8 6 0 3699.35 3555.22 134.45 o 9 6 0 7076.16 6859.26 204.89 o 10 6 0 1507.29 1594.08 139.26 o 1 7 0 414.22 532.50 26.65 o 2 7 0 113.05 187.49 19.43 o 3 7 0 785.47 947.33 27.31 o 4 7 0 2208.55 2150.79 53.65 o 5 7 0 11.84 33.04 26.94 o 6 7 0 67.00 22.26 32.57 o 7 7 0 87.99 99.58 39.98 o 8 7 0 274.93 361.31 62.22 o 9 7 0 60.73 151.30 122.97 o 10 7 0 4.31 50.47 107.50 o 0 8 0 1507.29 1500.21 61.91 o 1 8 0 40759.68 44531.23 490.74 o 2 8 0 355.47 411.44 25.84 o 3 8 0 20002.16 20197.94 293.59 o 4 8 0 2714.32 2816.97 89.63 o 5 8 0 26327.55 26091.10 371.08 o 6 8 0 1111.99 1024.92 59.72 o 7 8 0 14942.45 14704.07 288.49 o 8 8 0 210.36 128.47 62.71 o 9 8 0 8412.58 8440.58 539.13 o 10 8 0 63.00 167.77 48.86 o 1 9 0 109.99 148.67 22.69 o 2 9 0 12.46 9.19 15.35 o 3 9 0 222.79 241.80 34.23 o 4 9 0 798.40 869.72 48.17 o 5 9 0 5.21 -6.73 28.26 o 6 9 0 166.44 161.20 37.13 o 7 9 0 232.66 241.63 40.26 o 8 9 0 22.72 166.93 38.70 o 9 9 0 71.30 40.72 55.38 o 0 10 0 1067.03 907.43 59.06 o 1 10 0 13800.23 14768.90 198.87 o 2 10 0 1314.42 1339.52 71.95 o 3 10 0 12665.68 12521.64 213.17 o 4 10 0 195.75 363.86 74.63 o 5 10 0 14862.35 14404.46 312.06 o 6 10 0 509.47 545.29 70.41 o 7 10 0 8282.65 7768.26 222.28 o 8 10 0 333.66 513.83 56.93 o 9 10 0 7863.90 7158.57 319.24 o 1 11 0 1007.20 1017.77 54.49 o 2 11 0 54.95 31.67 29.28 o 3 11 0 19.36 -9.22 29.82 o 4 11 0 470.09 484.89 62.70 o 5 11 0 217.59 184.81 51.27 o 6 11 0 52.41 72.86 44.96 o 7 11 0 48.68 117.54 42.43 o 8 11 0 2.00 83.34 40.07 o 0 12 0 929.76 1071.75 107.50 o 1 12 0 3452.49 3578.35 101.50 o 2 12 0 2975.04 2924.01 93.43 o 3 12 0 10793.84 10965.92 239.38 o 4 12 0 3491.29 3486.76 135.30 o 5 12 0 8920.22 8958.94 239.26 o 6 12 0 2682.79 2684.06 127.08 o 7 12 0 5189.83 5225.80 207.67 o 8 12 0 1769.66 1884.79 108.83 o 1 13 0 349.44 369.33 59.10 o 2 13 0 53.54 105.89 33.83 o 3 13 0 199.78 255.88 53.55 o 4 13 0 66.52 39.67 38.96 o 5 13 0 0.21 48.37 41.41 o 6 13 0 33.61 44.92 35.20 o 7 13 0 9.20 46.13 40.58 o 8 13 0 119.59 294.81 65.15 o 0 14 0 4586.07 5021.59 239.43 o 1 14 0 4631.46 4842.90 166.40 o 2 14 0 4621.60 4945.32 167.34 o 3 14 0 3050.46 2940.57 127.75 o 4 14 0 3152.86 3469.69 139.23 o 5 14 0 2209.58 2426.86 120.15 o 6 14 0 3667.10 3862.94 157.98 o 7 14 0 2231.93 2412.62 122.83 o 1 15 0 22.54 33.04 37.55 o 2 15 0 6.40 7.52 34.53 o 3 15 0 83.57 87.96 73.30 o 4 15 0 21.51 95.90 66.78 o 5 15 0 34.08 122.44 77.37 o 6 15 0 55.56 157.02 106.69 o 0 16 0 10259.17 11051.40 410.46 o 1 16 0 765.65 857.04 81.14 o 2 16 0 8212.33 8689.96 249.01 o 3 16 0 658.27 760.65 105.87 o 4 16 0 5871.60 5822.95 296.44 o 1 17 0 81.20 140.08 41.46 o 2 17 0 1.27 203.60 57.01 o 3 17 0 0.79 -45.61 30.95 o 0 18 0 4819.19 4962.95 260.61 o 1 18 0 3.60 53.75 37.46 o -11 0 1 6236.05 5632.39 272.01 o -9 0 1 4129.04 4096.86 145.78 o -7 0 1 19063.82 18787.26 352.63 o -5 0 1 34088.64 35059.20 445.34 o -3 0 1 101272.17 110309.34 1770.74 o -1 0 1 50343.52 56358.13 908.05 o 1 0 1 93666.62 105808.84 1236.60 o 3 0 1 14271.47 14447.02 221.42 o 5 0 1 29016.71 28668.57 608.86 o 7 0 1 18292.20 17447.64 332.27 o 9 0 1 6285.98 6132.23 370.55 o 11 0 1 6818.28 6285.53 289.93 o -11 1 1 231.74 302.89 52.94 o -10 1 1 1.26 -18.72 53.17 o -9 1 1 80.42 88.24 34.87 o -8 1 1 79.12 77.57 32.20 o -7 1 1 919.00 823.78 48.59 o -6 1 1 40.01 42.36 15.10 o -5 1 1 1724.56 1877.75 43.48 o -4 1 1 1524.35 1617.69 36.22 o -3 1 1 12688.48 13586.93 141.41 o -2 1 1 859.89 864.94 20.77 o -1 1 1 13990.20 15625.60 166.24 o 0 1 1 610.16 481.38 22.80 o 1 1 1 17473.44 19468.66 237.68 o 2 1 1 113.09 122.79 12.92 o 3 1 1 5872.35 6080.95 75.68 o 4 1 1 675.55 671.10 27.53 o 5 1 1 892.57 867.89 32.36 o 6 1 1 323.63 321.43 27.26 o 7 1 1 962.87 905.15 50.62 o 8 1 1 55.69 54.75 34.55 o 9 1 1 505.27 529.03 77.82 o 10 1 1 2.55 16.79 42.54 o 11 1 1 823.78 874.14 88.56 o -11 2 1 4875.33 4614.81 165.25 o -10 2 1 1000.20 1116.33 73.93 o -9 2 1 4923.06 4605.62 129.44 o -8 2 1 1924.45 1951.78 68.96 o -7 2 1 22535.23 21978.21 278.80 o -6 2 1 5646.12 5610.40 88.46 o -5 2 1 20500.20 20857.85 221.76 o -4 2 1 8627.76 9017.53 108.11 o -3 2 1 63688.74 69338.53 635.73 o -2 2 1 11877.89 12356.02 125.56 o -1 2 1 57273.83 64332.63 798.62 o 0 2 1 8700.61 9310.59 105.15 o 1 2 1 131940.95 150771.63 1233.39 o 2 2 1 46.12 71.12 12.05 o 3 2 1 37678.39 39431.72 373.58 o 4 2 1 1903.35 1836.78 40.73 o 5 2 1 15961.18 15851.22 178.80 o 6 2 1 205.33 204.79 26.04 o 7 2 1 11250.25 10973.69 168.99 o 8 2 1 1564.22 1464.70 62.38 o 9 2 1 7622.68 7440.01 144.90 o 10 2 1 1133.55 1074.31 75.73 o 11 2 1 5357.53 5250.63 178.52 o -11 3 1 228.50 285.96 49.48 o -10 3 1 503.79 567.46 60.63 o -9 3 1 131.27 81.30 47.64 o -8 3 1 1564.32 1557.47 75.54 o -7 3 1 209.47 225.37 35.67 o -6 3 1 473.17 495.97 37.54 o -5 3 1 1097.34 983.89 33.73 o -4 3 1 3387.74 3372.12 100.87 o -3 3 1 2676.39 2794.76 45.24 o -2 3 1 3049.36 3168.61 49.09 o -1 3 1 811.14 1090.42 30.40 o 0 3 1 10290.89 11149.44 128.12 o 1 3 1 651.70 849.44 23.58 o 2 3 1 826.36 915.01 22.59 o 3 3 1 2617.58 2527.68 38.64 o 4 3 1 1280.60 1380.95 45.04 o 5 3 1 2152.92 2092.30 48.69 o 6 3 1 795.07 794.08 36.99 o 7 3 1 396.21 419.92 41.19 o 8 3 1 141.41 188.47 43.59 o 9 3 1 606.56 597.18 56.57 o 10 3 1 104.99 185.79 49.21 o 11 3 1 373.22 479.27 54.70 o -11 4 1 3898.01 3982.41 213.37 o -10 4 1 2387.55 2493.44 101.09 o -9 4 1 5294.10 5093.76 164.19 o -8 4 1 5821.77 5542.82 189.27 o -7 4 1 14416.20 14074.94 236.61 o -6 4 1 10508.98 10414.28 136.62 o -5 4 1 10669.33 10745.47 132.99 o -4 4 1 14065.07 14651.96 162.00 o -3 4 1 45918.67 51428.97 516.94 o -2 4 1 14166.52 14697.87 201.31 o -1 4 1 19285.60 21665.78 336.51 o 0 4 1 5320.87 5364.05 73.25 o 1 4 1 6972.77 7366.41 96.44 o 2 4 1 12135.23 11686.05 129.11 o 3 4 1 14524.74 14908.23 158.15 o 4 4 1 11083.29 10887.94 126.15 o 5 4 1 8933.06 8837.55 117.26 o 6 4 1 3150.87 2905.56 65.01 o 7 4 1 5371.02 5261.90 94.16 o 8 4 1 3984.60 3884.14 143.71 o 9 4 1 4472.95 4442.60 129.03 o 10 4 1 2938.23 2836.44 162.07 o 11 4 1 2168.86 2000.16 143.33 o -10 5 1 151.21 236.77 52.32 o -9 5 1 175.34 200.85 44.52 o -8 5 1 131.44 87.40 40.09 o -7 5 1 891.56 1016.70 50.71 o -6 5 1 978.57 1005.60 47.56 o -5 5 1 20.63 28.93 19.83 o -4 5 1 4426.64 4495.29 67.70 o -3 5 1 920.95 847.70 34.60 o -2 5 1 2896.08 2754.32 60.55 o -1 5 1 3947.20 4372.64 84.16 o 0 5 1 1700.36 1636.46 37.85 o 1 5 1 2067.80 2217.11 44.13 o 2 5 1 7069.42 6946.82 74.84 o 3 5 1 133.81 130.11 14.67 o 4 5 1 4347.12 4544.55 82.07 o 5 5 1 1158.01 1283.16 63.48 o 6 5 1 88.99 142.70 41.43 o 7 5 1 649.16 656.75 50.13 o 8 5 1 840.30 710.40 71.43 o 9 5 1 372.92 230.96 59.46 o 10 5 1 779.25 836.01 76.52 o -10 6 1 4341.37 4525.30 163.97 o -9 6 1 1836.18 1820.48 106.65 o -8 6 1 7310.53 7380.63 200.92 o -7 6 1 4193.74 4105.86 110.50 o -6 6 1 15425.31 14817.37 238.94 o -5 6 1 2931.25 2735.33 83.56 o -4 6 1 19181.85 18798.89 200.13 o -3 6 1 7966.70 8680.12 121.42 o -2 6 1 22724.33 23800.67 320.50 o -1 6 1 6264.37 6783.99 95.63 o 0 6 1 20399.55 20396.99 235.81 o 1 6 1 10905.41 11526.13 146.67 o 2 6 1 35878.00 37047.31 356.44 o 3 6 1 8265.59 8181.11 101.11 o 4 6 1 16198.73 15958.72 176.33 o 5 6 1 8303.84 8405.79 127.21 o 6 6 1 15788.30 14648.40 615.26 o 7 6 1 2736.04 2619.24 111.69 o 8 6 1 8709.08 8693.35 223.03 o 9 6 1 1984.61 1796.40 106.03 o 10 6 1 5508.92 5739.28 324.13 o -10 7 1 241.43 336.55 186.50 o -9 7 1 173.18 151.65 57.25 o -8 7 1 443.28 423.23 64.75 o -7 7 1 344.18 398.42 47.07 o -6 7 1 949.23 911.51 55.55 o -5 7 1 1.98 20.58 25.38 o -4 7 1 1691.95 1779.20 60.86 o -3 7 1 10.48 32.52 19.54 o -2 7 1 2129.76 2355.59 63.95 o -1 7 1 228.36 268.56 21.18 o 0 7 1 2160.44 2098.17 80.64 o 1 7 1 10.22 33.73 15.41 o 2 7 1 1329.66 1251.85 60.89 o 3 7 1 600.45 634.67 24.81 o 4 7 1 2917.74 2841.92 108.61 o 5 7 1 933.46 993.77 52.44 o 6 7 1 1454.85 1457.20 67.32 o 7 7 1 2074.11 1913.40 96.85 o 8 7 1 1597.70 1567.75 93.85 o 9 7 1 112.73 209.71 58.12 o 10 7 1 354.19 435.22 54.39 o -10 8 1 6933.98 7129.25 285.04 o -9 8 1 157.95 220.86 74.92 o -8 8 1 7152.54 7183.40 359.15 o -7 8 1 62.15 59.10 57.86 o -6 8 1 16802.52 16266.41 264.61 o -5 8 1 5.78 24.63 28.85 o -4 8 1 17170.35 16573.09 251.39 o -3 8 1 602.55 652.97 40.87 o -2 8 1 24971.06 25574.14 409.18 o -1 8 1 271.10 336.36 25.37 o 0 8 1 35538.24 37601.51 421.13 o 1 8 1 4307.65 4926.25 85.45 o 2 8 1 39962.14 41545.00 487.12 o 3 8 1 429.61 512.07 30.00 o 4 8 1 18256.18 18198.29 246.38 o 5 8 1 1935.69 1883.98 70.38 o 6 8 1 23039.80 23436.13 348.76 o 7 8 1 336.12 488.10 64.75 o 8 8 1 8156.96 8161.19 447.11 o 9 8 1 243.41 335.54 57.82 o -9 9 1 182.42 242.47 43.09 o -8 9 1 566.63 623.95 58.74 o -7 9 1 127.39 94.63 36.06 o -6 9 1 444.40 448.41 47.08 o -5 9 1 151.87 226.61 39.72 o -4 9 1 798.46 797.93 48.09 o -3 9 1 30.85 9.89 22.51 o -2 9 1 134.17 116.57 27.50 o -1 9 1 475.30 497.20 30.19 o 0 9 1 1518.29 1434.34 51.49 o 1 9 1 1746.39 1740.28 50.53 o 2 9 1 762.88 797.06 35.36 o 3 9 1 140.44 235.94 26.03 o 4 9 1 1493.19 1488.79 59.67 o 5 9 1 800.80 848.30 51.45 o 6 9 1 1214.37 1098.50 60.85 o 7 9 1 36.64 72.42 43.36 o 8 9 1 968.84 1122.24 114.02 o 9 9 1 11.52 94.47 58.64 o -9 10 1 217.61 361.59 81.44 o -8 10 1 8000.05 7787.29 327.39 o -7 10 1 336.93 388.09 62.70 o -6 10 1 13791.31 13628.94 240.27 o -5 10 1 1231.48 1241.40 66.74 o -4 10 1 15112.81 14854.00 240.62 o -3 10 1 223.09 250.95 37.37 o -2 10 1 20848.46 21251.37 316.88 o -1 10 1 1131.62 1170.23 55.37 o 0 10 1 21569.15 23157.61 285.52 o 1 10 1 16.99 71.33 22.86 o 2 10 1 26558.88 28289.86 399.89 o 3 10 1 1214.44 1271.26 60.25 o 4 10 1 23485.40 22948.95 430.45 o 5 10 1 171.11 196.89 52.64 o 6 10 1 16561.16 16143.63 350.04 o 7 10 1 264.62 370.14 114.83 o 8 10 1 5651.00 5693.34 190.03 o 9 10 1 389.58 469.09 96.10 o -8 11 1 460.81 549.27 59.46 o -7 11 1 218.51 205.77 48.86 o -6 11 1 343.63 444.33 67.60 o -5 11 1 426.76 451.17 67.19 o -4 11 1 783.75 732.80 69.08 o -3 11 1 2277.09 2205.80 77.86 o -2 11 1 31.78 24.53 29.00 o -1 11 1 7.37 23.95 27.51 o 0 11 1 713.42 760.84 45.84 o 1 11 1 2192.87 2196.63 94.30 o 2 11 1 309.86 365.28 42.13 o 3 11 1 785.38 791.98 53.15 o 4 11 1 2081.57 1941.57 99.62 o 5 11 1 2132.83 1896.42 118.90 o 6 11 1 1232.79 1327.28 162.07 o 7 11 1 123.42 205.43 47.22 o 8 11 1 788.68 824.21 76.58 o -8 12 1 5731.04 5412.28 190.57 o -7 12 1 1543.64 1518.89 106.69 o -6 12 1 5423.39 5498.08 227.22 o -5 12 1 2957.12 2754.58 305.40 o -4 12 1 6172.09 6354.35 188.62 o -3 12 1 2601.05 2619.59 89.20 o -2 12 1 10181.34 10648.47 201.17 o -1 12 1 4430.26 4475.76 116.17 o 0 12 1 6838.89 7221.20 194.63 o 1 12 1 3556.86 3663.91 102.19 o 2 12 1 10324.40 10269.31 194.64 o 3 12 1 4526.38 4601.78 120.89 o 4 12 1 9043.69 8798.32 377.07 o 5 12 1 1933.77 1999.31 108.19 o 6 12 1 4393.34 4312.05 162.20 o 7 12 1 1800.61 1967.42 109.88 o 8 12 1 3924.03 3788.12 158.21 o -8 13 1 803.90 1048.95 109.13 o -7 13 1 67.05 134.86 75.74 o -6 13 1 292.35 283.99 52.39 o -5 13 1 13.48 13.54 81.44 o -4 13 1 814.42 892.93 83.07 o -3 13 1 305.21 347.22 58.60 o -2 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