#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/19/2011917.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_2011917_Fobs loop_ _publ_author_name 'Lensink, Cornelis' 'Gainsford, Graeme J.' 'Baxter, Neville I.' _publ_section_title ; {N-[2-(\h^5^-Cyclopentadienyl)ethyl]-4-toluenesulfonamido-N,O}(tetrahydrofuran-O)bis(trifluoromethanesulfonato-O)titanium(II) ; _journal_issue 4 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 366 _journal_page_last 367 _journal_volume 57 _journal_year 2001 _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 116.939 _cell_angle_gamma 90.000 _cell_length_a 20.6741 _cell_length_b 7.6529 _cell_length_c 19.2106 _exptl_crystal_F_000 1384.00 _reflns_d_resolution_high 0.7997 _[local]_cod_data_source_file ta1308Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' nbye in P2(1)/c redone 13/9/2000 for mpla data' _shelx_refln_list_code 4 _shelx_f_calc_maximum 264.37 _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 2 0 0 5741.53 5692.55 125.01 o 3 0 0 616.58 570.28 21.74 o 4 0 0 9912.06 10102.27 243.69 o 5 0 0 17706.04 18587.10 216.32 o 6 0 0 1839.53 1816.34 38.16 o 7 0 0 5633.73 5873.71 211.07 o 8 0 0 4393.31 3998.32 62.06 o 9 0 0 2109.68 2210.09 50.05 o 10 0 0 0.71 -41.05 41.05 o 11 0 0 20.08 31.34 40.91 o 12 0 0 8820.94 8559.28 169.71 o 13 0 0 13327.46 13003.40 164.17 o 14 0 0 1986.58 2013.65 70.51 o 15 0 0 1034.86 990.54 65.30 o 16 0 0 41.18 24.58 63.64 o 17 0 0 1411.99 1417.86 76.51 o 18 0 0 59.59 80.72 81.88 o 19 0 0 198.68 159.81 85.35 o 20 0 0 226.54 111.05 98.28 o 21 0 0 303.40 350.55 102.01 o 22 0 0 677.48 903.33 121.98 o 1 1 0 3888.99 4123.64 98.82 o 2 1 0 7704.25 7919.89 190.50 o 3 1 0 24.71 19.80 16.04 o 4 1 0 11835.79 11273.53 244.50 o 5 1 0 15724.46 15404.58 154.29 o 6 1 0 5904.45 5898.34 97.57 o 7 1 0 5291.54 5321.28 71.00 o 8 1 0 5720.59 5483.71 54.78 o 9 1 0 15172.88 16346.75 169.32 o 10 1 0 708.35 611.96 30.23 o 11 1 0 328.67 358.61 30.56 o 12 1 0 1.80 11.12 32.78 o 13 1 0 584.40 625.00 37.83 o 14 1 0 1257.63 1288.03 43.46 o 15 1 0 715.80 657.22 45.32 o 16 1 0 1009.71 1028.49 52.41 o 17 1 0 21.36 26.39 50.12 o 18 1 0 190.51 307.41 56.49 o 19 1 0 36.75 -22.89 56.70 o 20 1 0 51.79 95.66 61.04 o 21 1 0 1238.32 1163.04 78.11 o 22 1 0 778.09 886.42 102.88 o 0 2 0 18295.50 18394.27 315.49 o 1 2 0 5382.15 5048.53 162.26 o 2 2 0 103.08 102.68 13.06 o 3 2 0 4658.43 4192.65 89.07 o 4 2 0 6166.48 6157.91 141.91 o 5 2 0 6524.09 6805.26 86.92 o 6 2 0 2198.33 2474.66 49.79 o 7 2 0 77.29 78.98 24.99 o 8 2 0 2891.29 2995.61 54.00 o 9 2 0 159.57 156.19 28.68 o 10 2 0 4679.56 4531.96 81.67 o 11 2 0 2848.46 2999.74 49.07 o 12 2 0 375.14 458.64 37.26 o 13 2 0 99.47 110.36 36.06 o 14 2 0 2461.35 2335.57 54.38 o 15 2 0 974.71 988.35 48.71 o 16 2 0 3105.83 3144.65 63.98 o 17 2 0 542.59 587.13 56.24 o 18 2 0 804.56 767.53 60.65 o 19 2 0 63.08 0.62 59.13 o 20 2 0 2.77 -63.97 63.97 o 21 2 0 28.12 25.71 69.18 o 22 2 0 237.82 262.17 78.15 o 1 3 0 3393.09 3318.57 82.95 o 2 3 0 92.78 57.31 18.03 o 3 3 0 15886.64 16748.68 189.34 o 4 3 0 22915.91 23057.06 307.83 o 5 3 0 33.60 25.62 21.22 o 6 3 0 18639.12 19304.40 255.00 o 7 3 0 1523.09 1634.49 37.19 o 8 3 0 371.26 404.85 30.37 o 9 3 0 807.67 786.03 33.78 o 10 3 0 1545.37 1611.51 45.31 o 11 3 0 1890.03 1883.40 44.54 o 12 3 0 1.45 -38.63 38.63 o 13 3 0 274.46 309.96 45.41 o 14 3 0 74.21 49.73 42.13 o 15 3 0 118.64 58.03 47.48 o 16 3 0 109.43 115.83 50.96 o 17 3 0 1476.68 1385.92 60.49 o 18 3 0 39.94 15.81 56.78 o 19 3 0 1321.66 1485.63 83.07 o 20 3 0 453.79 434.57 72.77 o 21 3 0 1127.07 1295.99 80.59 o 0 4 0 22414.85 20682.49 771.91 o 1 4 0 507.19 506.89 24.82 o 2 4 0 621.36 596.28 27.89 o 3 4 0 383.22 381.96 28.45 o 4 4 0 766.50 759.52 23.24 o 5 4 0 138.63 180.44 25.04 o 6 4 0 553.61 698.32 34.53 o 7 4 0 20.89 34.98 30.23 o 8 4 0 787.05 753.47 41.13 o 9 4 0 4145.25 4412.53 74.97 o 10 4 0 0.27 9.84 41.33 o 11 4 0 33.05 82.48 45.80 o 12 4 0 690.72 642.26 50.58 o 13 4 0 2523.54 2586.02 73.60 o 14 4 0 473.40 415.09 54.78 o 15 4 0 1832.65 1805.05 96.76 o 16 4 0 0.22 62.14 62.77 o 17 4 0 182.14 205.94 66.95 o 18 4 0 32.90 60.11 71.98 o 19 4 0 366.04 341.30 75.97 o 20 4 0 32.31 -85.18 94.42 o 1 5 0 1151.00 1081.93 41.94 o 2 5 0 20.98 -1.36 18.99 o 3 5 0 2511.78 2293.47 135.64 o 4 5 0 3547.21 3923.51 134.18 o 5 5 0 3468.48 3606.32 59.96 o 6 5 0 370.22 388.67 40.35 o 7 5 0 885.11 898.23 49.18 o 8 5 0 330.48 362.90 47.79 o 9 5 0 1614.41 1644.31 104.05 o 10 5 0 550.40 604.05 52.09 o 11 5 0 248.59 288.97 55.05 o 12 5 0 1496.04 1620.29 60.61 o 13 5 0 260.03 368.04 55.85 o 14 5 0 754.32 770.34 62.13 o 15 5 0 668.90 753.53 64.83 o 16 5 0 282.78 187.71 64.17 o 17 5 0 20.26 24.42 69.58 o 18 5 0 902.01 907.63 82.13 o 19 5 0 191.44 171.52 85.22 o 0 6 0 36.62 81.42 41.24 o 1 6 0 71.65 58.44 29.52 o 2 6 0 134.23 133.93 28.51 o 3 6 0 4147.80 4156.45 99.48 o 4 6 0 0.50 -43.30 43.30 o 5 6 0 665.62 667.80 50.94 o 6 6 0 297.23 208.14 50.22 o 7 6 0 1236.63 1324.22 52.66 o 8 6 0 83.85 19.57 48.50 o 9 6 0 1316.20 1540.69 91.58 o 10 6 0 3882.71 3908.56 173.11 o 11 6 0 630.44 676.30 97.16 o 12 6 0 71.04 66.25 60.76 o 13 6 0 34.50 -64.14 64.14 o 14 6 0 180.89 243.71 69.67 o 15 6 0 72.59 91.51 74.28 o 16 6 0 497.06 332.81 81.59 o 17 6 0 0.99 -20.83 90.75 o 1 7 0 251.03 282.95 49.25 o 2 7 0 922.67 986.37 63.24 o 3 7 0 15.91 12.36 46.12 o 4 7 0 332.17 315.65 54.04 o 5 7 0 284.08 328.79 52.21 o 6 7 0 313.65 346.50 57.85 o 7 7 0 650.46 633.09 63.16 o 8 7 0 0.15 -43.57 62.51 o 9 7 0 513.45 511.16 70.18 o 10 7 0 2.04 -0.82 71.69 o 11 7 0 382.30 317.22 74.86 o 12 7 0 205.61 212.00 78.17 o 13 7 0 70.80 141.18 89.90 o 14 7 0 209.32 270.92 117.04 o 15 7 0 424.46 453.10 104.77 o 0 8 0 125.34 131.89 90.01 o 1 8 0 51.82 39.93 60.48 o 2 8 0 5.11 9.45 57.90 o 3 8 0 28.44 29.01 59.26 o 4 8 0 9.58 -1.00 62.56 o 5 8 0 914.20 968.75 76.53 o 6 8 0 688.33 610.32 75.75 o 7 8 0 234.57 248.52 75.54 o 8 8 0 536.66 680.14 85.11 o 9 8 0 75.76 69.21 73.43 o 10 8 0 20.30 -10.70 77.59 o 11 8 0 739.33 944.06 88.41 o 12 8 0 1.10 -40.55 89.05 o 1 9 0 949.79 1080.45 80.00 o 2 9 0 6.11 -5.79 76.45 o 3 9 0 743.72 855.79 119.43 o 4 9 0 196.08 241.42 79.73 o 5 9 0 26.21 74.88 82.58 o 6 9 0 242.71 222.67 88.21 o 7 9 0 128.59 141.04 90.90 o -23 1 1 65.92 226.04 87.09 o -22 1 1 175.81 34.65 78.07 o -21 1 1 72.15 83.72 67.88 o -20 1 1 16.58 -28.62 60.14 o -19 1 1 68.24 -10.01 54.89 o -18 1 1 25.51 55.85 53.00 o -17 1 1 7.51 -49.06 49.06 o -16 1 1 33.21 55.94 48.42 o -15 1 1 2071.22 2012.64 55.04 o -14 1 1 4615.03 4276.40 102.21 o -13 1 1 417.05 423.41 36.72 o -12 1 1 1034.28 1129.54 38.39 o -11 1 1 1275.17 1188.40 34.38 o -10 1 1 781.53 823.24 40.66 o -9 1 1 147.16 44.91 26.82 o -8 1 1 3.46 -4.57 24.31 o -7 1 1 2583.34 2673.92 53.37 o -6 1 1 5037.64 5848.78 78.30 o -5 1 1 7786.51 7598.26 239.50 o -4 1 1 1124.39 1129.49 28.20 o -3 1 1 1004.75 1127.83 60.35 o -2 1 1 6440.98 6831.89 234.60 o -1 1 1 26156.11 25786.23 796.66 o 0 1 1 265.65 264.24 13.85 o 1 1 1 39685.04 36532.93 301.68 o 2 1 1 195.04 229.35 15.24 o 3 1 1 10198.77 9374.51 261.96 o 4 1 1 5844.53 5616.04 90.51 o 5 1 1 116.33 133.80 19.50 o 6 1 1 2072.55 1843.22 35.38 o 7 1 1 1505.49 1612.20 37.43 o 8 1 1 1654.13 1906.97 33.51 o 9 1 1 0.81 -27.45 27.45 o 10 1 1 17.80 -27.94 27.94 o 11 1 1 801.85 810.43 33.28 o 12 1 1 3495.53 3408.18 70.30 o 13 1 1 1357.39 1240.09 52.99 o 14 1 1 3099.43 2979.96 81.88 o 15 1 1 526.78 517.42 52.03 o 16 1 1 128.19 156.33 49.08 o 17 1 1 90.03 82.45 53.60 o 18 1 1 899.63 989.90 61.82 o 19 1 1 477.93 492.53 62.40 o 20 1 1 189.01 76.31 65.03 o 21 1 1 134.25 72.74 83.69 o 22 1 1 0.42 -87.16 87.16 o -22 2 1 781.01 859.54 78.22 o -21 2 1 362.30 342.33 95.17 o -20 2 1 205.90 286.69 67.50 o -19 2 1 2200.40 2018.53 75.33 o -18 2 1 3514.47 3353.78 75.34 o -17 2 1 483.73 535.97 48.88 o -16 2 1 205.67 217.85 47.35 o -15 2 1 699.95 838.07 58.78 o -14 2 1 349.65 245.25 42.19 o -13 2 1 1833.88 1921.63 46.82 o -12 2 1 34.37 -33.16 33.16 o -11 2 1 7.98 -25.79 29.68 o -10 2 1 1926.54 1763.49 36.51 o -9 2 1 14743.62 15221.95 242.64 o -8 2 1 10314.22 10743.01 185.03 o -7 2 1 13.16 101.18 24.56 o -6 2 1 6225.48 6145.45 73.88 o -5 2 1 116.31 149.36 19.57 o -4 2 1 10588.12 11250.86 235.69 o -3 2 1 5.40 63.72 13.82 o -2 2 1 4683.03 4432.59 49.31 o -1 2 1 6842.42 6853.51 214.77 o 0 2 1 43896.27 43995.88 545.72 o 1 2 1 1439.47 1508.45 40.88 o 2 2 1 777.61 706.69 23.92 o 3 2 1 428.95 456.03 20.91 o 4 2 1 6518.57 5921.28 123.32 o 5 2 1 2404.99 2336.90 46.87 o 6 2 1 6.92 28.52 24.09 o 7 2 1 19147.40 18046.53 248.57 o 8 2 1 11689.54 11506.27 99.78 o 9 2 1 2039.42 2026.88 39.16 o 10 2 1 781.72 638.24 31.98 o 11 2 1 317.10 377.05 34.56 o 12 2 1 265.80 271.56 35.71 o 13 2 1 1364.56 1424.02 56.30 o 14 2 1 1596.81 1548.41 52.77 o 15 2 1 404.98 456.93 47.17 o 16 2 1 492.61 452.07 50.18 o 17 2 1 459.24 538.17 56.64 o 18 2 1 215.00 206.88 59.72 o 19 2 1 507.79 539.53 68.10 o 20 2 1 605.35 651.61 70.17 o 21 2 1 994.54 1188.90 79.46 o -22 3 1 183.57 169.69 89.15 o -21 3 1 236.91 137.32 82.40 o -20 3 1 306.85 215.27 68.34 o -19 3 1 109.83 95.41 58.61 o -18 3 1 393.38 459.69 57.40 o -17 3 1 164.21 178.71 52.18 o -16 3 1 220.30 111.53 57.05 o -15 3 1 849.85 969.56 51.85 o -14 3 1 332.35 295.24 42.72 o -13 3 1 1118.93 1194.95 43.99 o -12 3 1 216.62 228.93 37.24 o -11 3 1 533.21 409.40 34.68 o -10 3 1 905.09 944.29 35.16 o -9 3 1 14.20 11.56 28.89 o -8 3 1 324.83 379.44 29.42 o -7 3 1 35.93 38.28 25.98 o -6 3 1 2914.36 3345.77 113.73 o -5 3 1 8645.53 9233.97 103.70 o -4 3 1 9373.06 9576.47 154.52 o -3 3 1 2080.93 2150.80 57.91 o -2 3 1 3347.11 3653.44 130.03 o -1 3 1 3238.88 2970.92 121.67 o 0 3 1 31.18 29.63 16.25 o 1 3 1 4382.40 3817.25 64.81 o 2 3 1 8592.56 8552.25 174.75 o 3 3 1 321.43 332.77 18.97 o 4 3 1 6718.31 7239.34 140.39 o 5 3 1 2509.23 2506.66 33.79 o 6 3 1 1017.96 1032.50 29.04 o 7 3 1 1108.94 1131.01 33.17 o 8 3 1 299.96 247.71 29.45 o 9 3 1 9194.61 9395.80 157.46 o 10 3 1 319.80 335.79 35.91 o 11 3 1 0.45 -22.36 36.38 o 12 3 1 2146.40 2060.47 62.48 o 13 3 1 41.12 21.88 42.76 o 14 3 1 818.93 898.61 64.16 o 15 3 1 25.53 4.50 46.36 o 16 3 1 113.48 140.06 49.24 o 17 3 1 857.92 919.40 70.41 o 18 3 1 502.34 635.28 63.65 o 19 3 1 0.12 1.48 65.12 o 20 3 1 0.81 -68.43 86.71 o 21 3 1 151.07 194.61 75.03 o -21 4 1 369.24 485.90 98.87 o -20 4 1 1759.10 1846.83 93.45 o -19 4 1 17.45 71.69 77.57 o -18 4 1 18.36 -70.12 70.12 o -17 4 1 51.23 81.00 66.69 o -16 4 1 19.75 67.15 60.28 o -15 4 1 1404.86 1458.97 71.90 o -14 4 1 37.54 7.25 53.23 o -13 4 1 2656.16 2740.10 67.75 o -12 4 1 581.43 577.96 48.43 o -11 4 1 635.47 689.52 47.23 o -10 4 1 1151.29 1151.01 48.10 o -9 4 1 454.41 528.97 41.26 o -8 4 1 1720.61 1745.74 46.44 o -7 4 1 8385.88 8765.99 175.94 o -6 4 1 3261.01 3332.33 61.10 o -5 4 1 264.06 318.99 26.75 o -4 4 1 116.43 149.75 19.16 o -3 4 1 6515.75 6387.04 148.74 o -2 4 1 3568.75 3757.53 81.57 o -1 4 1 531.06 371.96 23.28 o 0 4 1 2139.58 1973.81 76.60 o 1 4 1 4123.96 3901.87 122.15 o 2 4 1 5516.51 5223.16 111.48 o 3 4 1 197.31 208.51 20.58 o 4 4 1 3882.71 4036.76 83.34 o 5 4 1 2418.25 2566.32 42.49 o 6 4 1 12.51 3.60 30.23 o 7 4 1 678.70 719.38 35.81 o 8 4 1 484.82 495.94 49.86 o 9 4 1 154.94 156.25 36.54 o 10 4 1 21.79 23.89 42.93 o 11 4 1 1.98 64.12 44.67 o 12 4 1 1328.18 1465.85 58.14 o 13 4 1 3.36 -37.11 48.50 o 14 4 1 102.66 -21.24 52.23 o 15 4 1 91.30 41.89 58.06 o 16 4 1 32.33 73.02 63.58 o 17 4 1 716.33 735.85 72.49 o 18 4 1 415.65 399.34 76.48 o 19 4 1 305.89 344.64 81.70 o 20 4 1 113.28 71.46 93.04 o -20 5 1 10.54 -149.23 149.23 o -19 5 1 52.94 -51.87 77.90 o -18 5 1 109.33 26.70 75.50 o -17 5 1 0.96 23.65 73.07 o -16 5 1 194.10 340.48 65.34 o -15 5 1 146.63 183.29 60.02 o -14 5 1 1026.46 1009.69 60.73 o -13 5 1 417.45 355.65 53.04 o -12 5 1 1592.45 1645.81 59.97 o -11 5 1 619.57 607.68 49.80 o -10 5 1 1085.23 1109.36 50.32 o -9 5 1 291.90 258.30 45.91 o -8 5 1 28.84 77.87 43.72 o -7 5 1 26.27 -14.55 40.24 o -6 5 1 194.26 161.34 31.78 o -5 5 1 164.98 179.56 27.66 o -4 5 1 1433.64 1394.37 46.95 o -3 5 1 180.65 183.84 32.47 o -2 5 1 75.55 78.62 36.51 o -1 5 1 1241.16 1217.44 48.25 o 0 5 1 887.75 802.31 37.38 o 1 5 1 2052.81 1900.63 98.33 o 2 5 1 367.77 351.63 25.01 o 3 5 1 398.97 406.42 29.43 o 4 5 1 976.72 919.75 36.54 o 5 5 1 89.11 67.92 38.19 o 6 5 1 625.71 560.39 42.92 o 7 5 1 316.08 389.51 47.35 o 8 5 1 22.12 0.00 48.37 o 9 5 1 1472.25 1585.16 64.72 o 10 5 1 4.95 7.30 52.03 o 11 5 1 1195.75 1360.65 61.91 o 12 5 1 1668.16 1633.77 86.46 o 13 5 1 1.09 37.10 54.40 o 14 5 1 39.66 26.65 57.62 o 15 5 1 50.68 66.61 61.48 o 16 5 1 146.11 127.95 69.65 o 17 5 1 950.73 1068.78 118.24 o 18 5 1 113.31 195.78 79.03 o 19 5 1 22.55 -6.05 96.59 o -18 6 1 0.01 37.13 92.11 o -17 6 1 288.87 289.72 82.96 o -16 6 1 14.17 79.00 78.43 o -15 6 1 137.36 181.06 75.30 o -14 6 1 1.53 -42.48 70.09 o -13 6 1 294.73 342.82 66.38 o -12 6 1 81.47 72.31 60.60 o -11 6 1 160.36 53.29 56.22 o -10 6 1 4.12 -55.69 55.69 o -9 6 1 174.94 247.54 56.51 o -8 6 1 1.10 26.90 58.12 o -7 6 1 442.73 449.68 54.05 o -6 6 1 304.57 283.48 49.75 o -5 6 1 759.11 695.47 48.22 o -4 6 1 432.62 428.90 31.52 o -3 6 1 308.57 269.34 32.51 o -2 6 1 505.21 604.00 52.29 o -1 6 1 1215.93 1078.61 66.84 o 0 6 1 1471.28 1407.19 66.31 o 1 6 1 142.44 170.20 40.20 o 2 6 1 194.61 217.97 37.48 o 3 6 1 439.93 445.50 41.26 o 4 6 1 21.72 24.20 44.75 o 5 6 1 6.75 -34.05 42.13 o 6 6 1 13.20 32.55 44.41 o 7 6 1 25.62 53.71 47.36 o 8 6 1 1771.42 1764.50 62.43 o 9 6 1 288.12 277.22 53.02 o 10 6 1 759.99 761.37 63.01 o 11 6 1 519.89 587.62 70.42 o 12 6 1 53.88 102.46 65.64 o 13 6 1 804.67 643.96 73.71 o 14 6 1 3.69 29.69 72.78 o 15 6 1 425.37 439.44 89.82 o 16 6 1 96.17 60.70 84.85 o 17 6 1 98.63 68.02 96.88 o -16 7 1 30.95 52.75 149.65 o -15 7 1 40.96 3.15 129.60 o -14 7 1 3.44 94.49 90.88 o -13 7 1 88.80 46.28 76.86 o -12 7 1 2.36 71.50 74.03 o -11 7 1 102.57 118.52 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