#------------------------------------------------------------------------------ #$Date: 2016-04-02 21:32:32 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180788 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/19/2011918.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_2011918_Fobs loop_ _publ_author_name 'Lensink, Cornelis' 'Gainsford, Graeme J.' 'Baxter, Neville I.' _publ_section_title ; Bis{\m-N-[2-(\h^5^-cyclopentadienyl)ethyl]-4-toluenesulfonamido-N,O:O'}bis[bis(trifluoromethanesulfonato-O)titanium(II)] bis(dichloromethane) solvate ; _journal_issue 4 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 368 _journal_page_last 369 _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 93.233 _cell_angle_gamma 90.000 _cell_length_a 11.5509 _cell_length_b 15.0675 _cell_length_c 15.2179 _exptl_crystal_F_000 1392.00 _reflns_d_resolution_high 0.7996 _cod_data_source_file ta1309Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' nb8b in P2(1)/n (C16b Isotropic)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 331.54 _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 29962.06 29441.60 301.69 o 4 0 0 82.55 55.81 20.87 o 6 0 0 14738.49 16902.66 166.34 o 8 0 0 617.04 718.32 52.87 o 10 0 0 378.70 563.78 74.15 o 12 0 0 1477.38 1201.66 103.74 o 14 0 0 718.39 713.55 121.03 o 1 1 0 14032.32 14589.35 280.08 o 2 1 0 13108.75 14528.54 109.40 o 3 1 0 9468.73 9122.36 62.55 o 4 1 0 613.00 465.37 19.76 o 5 1 0 4213.83 4398.71 51.00 o 6 1 0 83.23 122.62 22.58 o 7 1 0 268.95 272.00 25.00 o 8 1 0 103.76 126.78 35.49 o 9 1 0 1461.73 1514.11 50.10 o 10 1 0 60.00 36.17 41.03 o 11 1 0 66.42 122.94 42.33 o 12 1 0 318.36 329.49 56.90 o 13 1 0 2463.48 2257.72 93.42 o 14 1 0 92.76 -38.31 82.01 o 0 2 0 40054.96 39566.86 402.60 o 1 2 0 3797.20 4183.22 47.97 o 2 2 0 3473.20 3981.55 45.51 o 3 2 0 89.28 30.15 15.33 o 4 2 0 15227.98 15449.28 102.24 o 5 2 0 508.30 694.74 27.51 o 6 2 0 3596.14 3897.24 37.95 o 7 2 0 228.80 272.20 26.84 o 8 2 0 604.62 667.23 39.28 o 9 2 0 287.99 348.34 40.53 o 10 2 0 230.42 218.20 42.82 o 11 2 0 424.45 434.68 54.07 o 12 2 0 2359.55 2318.68 70.66 o 13 2 0 299.52 406.43 78.49 o 14 2 0 391.42 275.92 90.46 o 1 3 0 31091.80 31491.50 249.24 o 2 3 0 9153.46 9736.67 86.24 o 3 3 0 4895.82 5114.09 38.80 o 4 3 0 686.12 699.75 17.58 o 5 3 0 50.51 37.63 20.86 o 6 3 0 8294.04 7612.28 79.69 o 7 3 0 2560.20 2762.15 39.35 o 8 3 0 364.83 312.50 35.07 o 9 3 0 969.47 1014.11 44.83 o 10 3 0 86.43 29.84 41.41 o 11 3 0 395.35 277.03 54.87 o 12 3 0 20.08 -53.04 53.95 o 13 3 0 1928.19 1853.17 84.22 o 14 3 0 110.26 106.54 164.26 o 0 4 0 543.58 593.55 35.56 o 1 4 0 4965.30 5675.21 84.63 o 2 4 0 335.95 333.93 19.49 o 3 4 0 96.49 192.80 19.30 o 4 4 0 9071.98 9646.36 73.10 o 5 4 0 3077.07 3455.96 36.57 o 6 4 0 4.06 -13.42 21.74 o 7 4 0 4.76 33.87 27.18 o 8 4 0 1676.52 1778.72 39.43 o 9 4 0 511.81 456.36 46.74 o 10 4 0 1521.29 1327.58 77.49 o 11 4 0 266.03 269.31 58.46 o 12 4 0 1774.44 1660.32 67.81 o 13 4 0 28.05 -43.57 63.43 o 14 4 0 344.72 456.64 87.30 o 1 5 0 20903.15 18870.72 136.59 o 2 5 0 767.95 631.20 20.27 o 3 5 0 19021.88 19770.88 125.40 o 4 5 0 91.26 177.71 22.78 o 5 5 0 4347.39 4384.86 43.30 o 6 5 0 2011.34 2174.68 54.99 o 7 5 0 3979.22 3700.62 98.95 o 8 5 0 25.25 30.94 33.51 o 9 5 0 7727.00 7181.69 98.71 o 10 5 0 94.27 106.26 52.20 o 11 5 0 133.39 188.43 55.19 o 12 5 0 2.43 152.46 62.25 o 13 5 0 607.72 673.77 93.45 o 0 6 0 2043.14 1912.74 46.94 o 1 6 0 12407.69 11744.43 128.17 o 2 6 0 1732.18 1763.55 27.59 o 3 6 0 1338.91 1386.93 25.99 o 4 6 0 4307.96 4651.98 45.11 o 5 6 0 1356.30 1387.80 29.47 o 6 6 0 933.56 880.29 41.29 o 7 6 0 619.42 548.65 36.31 o 8 6 0 639.99 524.22 37.82 o 9 6 0 23.47 41.45 42.19 o 10 6 0 958.45 1039.30 115.03 o 11 6 0 4.81 -59.07 59.07 o 12 6 0 654.80 689.88 132.54 o 13 6 0 7.31 -42.93 82.52 o 1 7 0 70.10 48.58 25.06 o 2 7 0 184.49 190.48 25.45 o 3 7 0 10727.23 10952.29 81.86 o 4 7 0 2180.12 2169.74 33.60 o 5 7 0 757.43 887.02 29.13 o 6 7 0 1951.96 1752.94 41.86 o 7 7 0 1343.01 1280.55 39.17 o 8 7 0 523.04 519.85 39.06 o 9 7 0 974.88 932.92 56.00 o 10 7 0 1611.06 1473.52 85.87 o 11 7 0 32.10 7.95 112.24 o 12 7 0 15.78 10.11 65.39 o 13 7 0 756.39 654.13 77.27 o 0 8 0 1930.00 1745.15 48.99 o 1 8 0 17590.75 16071.31 125.61 o 2 8 0 2591.12 2692.06 36.23 o 3 8 0 1888.56 1936.86 31.61 o 4 8 0 285.47 317.26 28.32 o 5 8 0 258.05 258.87 29.75 o 6 8 0 5.29 64.71 35.10 o 7 8 0 2.09 -37.33 37.33 o 8 8 0 0.89 -26.80 38.29 o 9 8 0 339.20 400.73 46.29 o 10 8 0 191.06 215.53 61.58 o 11 8 0 12.30 93.52 61.63 o 12 8 0 65.39 68.20 70.93 o 13 8 0 0.16 63.21 105.97 o 1 9 0 322.55 318.89 29.03 o 2 9 0 6592.12 6254.11 57.58 o 3 9 0 1.40 3.39 29.00 o 4 9 0 2483.05 2632.49 42.18 o 5 9 0 160.50 127.41 31.05 o 6 9 0 89.38 53.07 39.36 o 7 9 0 40.86 -9.17 39.48 o 8 9 0 241.16 169.33 43.26 o 9 9 0 215.06 185.68 53.51 o 10 9 0 718.31 843.70 70.82 o 11 9 0 134.01 155.68 66.77 o 12 9 0 53.52 135.48 73.95 o 0 10 0 2274.97 2438.14 56.20 o 1 10 0 1052.85 1102.28 32.78 o 2 10 0 1300.04 1343.32 52.91 o 3 10 0 240.53 237.59 33.53 o 4 10 0 1.86 9.33 33.43 o 5 10 0 314.86 317.67 35.02 o 6 10 0 315.68 262.69 42.19 o 7 10 0 300.39 328.73 44.63 o 8 10 0 161.82 179.35 53.50 o 9 10 0 67.71 -1.42 51.15 o 10 10 0 4.93 -69.56 69.56 o 11 10 0 750.91 817.90 81.76 o 12 10 0 115.24 168.96 81.79 o 1 11 0 336.63 322.51 35.62 o 2 11 0 4118.67 4175.24 59.58 o 3 11 0 688.71 732.38 40.61 o 4 11 0 937.29 994.66 47.74 o 5 11 0 257.53 316.44 44.52 o 6 11 0 76.07 126.58 48.10 o 7 11 0 27.81 -47.73 47.73 o 8 11 0 463.49 597.48 57.75 o 9 11 0 17.56 27.46 60.23 o 10 11 0 211.89 203.64 88.72 o 11 11 0 0.31 -167.91 167.91 o 0 12 0 20.41 60.73 47.58 o 1 12 0 47.61 30.42 37.25 o 2 12 0 171.77 167.53 45.03 o 3 12 0 593.31 633.35 42.22 o 4 12 0 178.59 103.77 39.31 o 5 12 0 414.83 424.41 54.74 o 6 12 0 255.13 149.64 51.83 o 7 12 0 210.23 279.63 61.21 o 8 12 0 5.50 -53.62 53.62 o 9 12 0 150.12 73.31 56.27 o 10 12 0 1.50 83.51 105.24 o 1 13 0 47.33 44.02 39.88 o 2 13 0 709.33 766.23 44.56 o 3 13 0 62.35 26.10 40.25 o 4 13 0 2.35 -6.57 40.40 o 5 13 0 29.01 53.59 53.14 o 6 13 0 334.15 569.74 66.65 o 7 13 0 73.65 54.44 56.92 o 8 13 0 300.91 340.84 61.83 o 9 13 0 9.07 -60.16 62.19 o 10 13 0 775.84 825.04 115.62 o 0 14 0 28.76 144.96 69.25 o 1 14 0 1059.94 1115.46 58.85 o 2 14 0 584.28 647.74 46.40 o 3 14 0 838.15 855.36 51.48 o 4 14 0 2.52 1.75 52.41 o 5 14 0 1131.08 1110.17 64.85 o 6 14 0 0.56 -21.26 75.01 o 7 14 0 192.75 162.16 63.02 o 8 14 0 0.08 64.53 64.88 o 9 14 0 26.55 3.74 66.45 o 1 15 0 77.12 -20.48 51.82 o 2 15 0 1382.87 1317.87 79.75 o 3 15 0 308.77 332.99 48.46 o 4 15 0 260.81 255.90 56.53 o 5 15 0 20.02 46.39 89.66 o 6 15 0 119.82 276.45 65.92 o 7 15 0 25.71 39.75 105.65 o 8 15 0 0.61 33.73 67.60 o 0 16 0 293.35 433.83 103.82 o 1 16 0 507.95 544.83 75.42 o 2 16 0 12.95 -56.80 56.80 o 3 16 0 172.79 209.51 92.74 o 4 16 0 276.57 234.09 59.84 o 5 16 0 18.45 -21.10 64.94 o 6 16 0 38.05 -60.16 68.21 o 7 16 0 22.88 -32.63 123.42 o 1 17 0 27.90 -60.51 60.51 o 2 17 0 554.49 783.64 109.58 o 3 17 0 2.46 -6.17 67.94 o 4 17 0 44.31 -90.89 90.89 o 5 17 0 74.83 88.43 76.03 o 6 17 0 0.89 -107.70 107.70 o 0 18 0 16.18 37.28 91.29 o 1 18 0 437.77 458.68 73.66 o 2 18 0 21.37 -65.47 65.47 o 3 18 0 0.94 -99.61 118.73 o -13 0 1 616.11 813.30 112.39 o -11 0 1 2532.04 2747.13 119.70 o -9 0 1 5894.85 5971.28 150.62 o -7 0 1 1086.54 1008.08 65.03 o -5 0 1 3014.06 2888.82 39.36 o -3 0 1 20299.00 20704.71 687.95 o 1 0 1 26097.48 25207.94 258.27 o 3 0 1 1831.86 1833.72 78.91 o 5 0 1 3509.50 3648.40 52.47 o 7 0 1 14439.50 13658.58 249.37 o 9 0 1 209.18 341.01 58.90 o 11 0 1 554.15 596.60 69.47 o 13 0 1 3382.22 2963.92 143.64 o -14 1 1 33.59 -73.84 102.41 o -13 1 1 78.76 -7.93 69.83 o -12 1 1 2603.71 2489.31 85.27 o -11 1 1 37.99 39.66 84.54 o -10 1 1 1087.06 1110.30 41.76 o -9 1 1 4569.35 4303.67 96.85 o -8 1 1 93.69 96.80 29.29 o -7 1 1 1939.10 2076.57 31.71 o -6 1 1 1807.87 2030.26 25.71 o -5 1 1 3436.87 3333.47 35.85 o -4 1 1 534.52 610.61 25.81 o -3 1 1 3228.57 3115.43 31.58 o -2 1 1 3798.60 4038.84 68.25 o -1 1 1 2495.19 2573.70 47.43 o 1 1 1 4.93 6.15 11.74 o 2 1 1 9025.99 9352.05 108.60 o 3 1 1 9237.35 9317.12 71.63 o 4 1 1 27628.95 25297.45 169.35 o 5 1 1 772.42 787.21 30.94 o 6 1 1 4075.58 4609.32 44.18 o 7 1 1 465.76 435.76 28.02 o 8 1 1 500.07 590.00 39.98 o 9 1 1 107.67 145.39 62.68 o 10 1 1 200.57 311.03 43.11 o 11 1 1 5.59 -1.14 48.76 o 12 1 1 834.03 902.24 64.65 o 13 1 1 11.54 -74.01 74.01 o 14 1 1 68.16 -13.38 81.96 o -14 2 1 10.44 10.02 78.71 o -13 2 1 1194.65 1405.54 110.39 o -12 2 1 57.28 10.65 57.84 o -11 2 1 1225.04 1050.42 52.85 o -10 2 1 0.17 6.48 46.08 o -9 2 1 3008.32 2801.53 54.90 o -8 2 1 93.03 103.66 29.24 o -7 2 1 1777.47 1827.72 34.81 o -6 2 1 135.94 258.66 17.22 o -5 2 1 650.82 578.96 23.39 o -4 2 1 2095.44 2343.47 27.93 o -3 2 1 1168.48 1019.11 22.57 o -2 2 1 41592.12 41683.83 389.10 o -1 2 1 3521.59 3659.22 30.12 o 0 2 1 4371.08 4222.46 42.00 o 1 2 1 15167.32 15852.60 124.96 o 2 2 1 2778.88 2967.36 37.76 o 3 2 1 13866.31 13993.58 96.75 o 4 2 1 2212.78 2333.27 34.74 o 5 2 1 686.93 718.71 27.96 o 6 2 1 84.67 88.92 22.91 o 7 2 1 4670.76 5100.68 78.09 o 8 2 1 231.57 281.10 45.83 o 9 2 1 476.03 558.74 43.90 o 10 2 1 622.68 768.71 47.70 o 11 2 1 165.70 257.87 45.99 o 12 2 1 562.87 589.42 60.95 o 13 2 1 1731.02 1826.98 104.44 o 14 2 1 405.20 424.24 92.80 o -14 3 1 120.80 151.16 150.29 o -13 3 1 30.39 60.11 67.06 o -12 3 1 1079.75 970.07 84.13 o -11 3 1 656.69 749.69 59.19 o -10 3 1 111.48 202.87 46.39 o -9 3 1 443.24 519.53 64.89 o -8 3 1 6052.19 6169.84 72.39 o -7 3 1 1738.09 1781.08 30.18 o -6 3 1 1954.27 2059.57 28.15 o -5 3 1 48.32 94.82 16.78 o -4 3 1 537.69 631.17 15.31 o -3 3 1 895.14 924.03 18.03 o -2 3 1 1659.89 1901.75 33.48 o -1 3 1 426.74 614.35 18.53 o 0 3 1 1397.38 1590.64 24.89 o 1 3 1 6122.08 5921.44 44.34 o 2 3 1 239.63 189.01 24.94 o 3 3 1 785.13 1080.93 27.36 o 4 3 1 570.39 744.68 23.79 o 5 3 1 1.30 -14.21 23.47 o 6 3 1 22.16 4.58 22.42 o 7 3 1 685.86 800.16 35.27 o 8 3 1 2219.16 2029.12 52.39 o 9 3 1 589.02 675.97 44.86 o 10 3 1 0.88 -41.88 41.88 o 11 3 1 289.08 343.23 48.19 o 12 3 1 1615.58 1413.53 86.59 o 13 3 1 6.07 -23.41 64.05 o 14 3 1 377.60 391.77 138.65 o -14 4 1 16.68 -81.86 81.86 o -13 4 1 131.10 160.69 62.19 o -12 4 1 35.86 -3.76 57.02 o -11 4 1 670.07 723.59 55.35 o -10 4 1 378.73 445.75 50.11 o -9 4 1 2818.64 3013.88 68.33 o -8 4 1 11.45 -5.75 31.59 o -7 4 1 5.30 24.10 25.27 o -6 4 1 147.33 188.41 22.93 o -5 4 1 2124.83 1788.07 29.48 o -4 4 1 449.67 837.74 25.82 o -3 4 1 33703.52 34080.35 205.26 o -2 4 1 9301.40 8893.73 82.36 o -1 4 1 23389.94 22457.43 190.77 o 0 4 1 64854.96 62435.00 379.03 o 1 4 1 3338.16 3360.89 33.58 o 2 4 1 633.34 537.87 19.62 o 3 4 1 5103.26 5019.55 46.77 o 4 4 1 3911.08 3906.96 61.27 o 5 4 1 8112.76 7417.30 64.62 o 6 4 1 12.97 37.11 23.62 o 7 4 1 200.84 257.08 33.72 o 8 4 1 1007.93 1180.90 41.59 o 9 4 1 0.43 -0.64 40.02 o 10 4 1 75.17 60.68 43.37 o 11 4 1 656.33 783.46 103.94 o 12 4 1 771.58 709.12 67.03 o 13 4 1 666.99 797.90 125.84 o -13 5 1 0.28 125.82 63.97 o -12 5 1 1030.91 1084.88 62.28 o -11 5 1 7.65 -44.81 50.85 o -10 5 1 37.27 -11.02 49.09 o -9 5 1 62.24 71.34 46.76 o -8 5 1 8864.43 8035.58 86.78 o -7 5 1 3147.88 2797.32 41.12 o -6 5 1 341.28 340.02 25.81 o -5 5 1 10.36 16.91 21.76 o -4 5 1 223.78 117.48 20.91 o -3 5 1 8345.30 8619.25 91.80 o -2 5 1 7176.18 7087.94 62.32 o -1 5 1 22.54 91.38 18.02 o 0 5 1 1.59 27.54 18.07 o 1 5 1 76.68 97.65 19.21 o 2 5 1 1537.60 1481.40 33.95 o 3 5 1 2101.07 1805.15 30.06 o 4 5 1 11924.73 12104.58 90.72 o 5 5 1 1446.04 1699.32 30.00 o 6 5 1 0.96 -11.30 25.22 o 7 5 1 67.32 105.20 33.17 o 8 5 1 1.37 45.46 35.12 o 9 5 1 7.00 22.63 40.59 o 10 5 1 446.40 513.30 48.62 o 11 5 1 644.42 504.72 61.62 o 12 5 1 241.01 241.69 61.64 o 13 5 1 48.20 -63.08 63.08 o -13 6 1 133.00 48.55 74.14 o -12 6 1 87.69 184.50 60.43 o -11 6 1 6.62 -45.12 57.08 o -10 6 1 1339.64 1322.33 60.66 o -9 6 1 2300.34 2387.96 66.25 o -8 6 1 92.89 89.37 34.34 o -7 6 1 394.97 477.11 34.17 o -6 6 1 123.83 168.81 31.89 o -5 6 1 2217.90 2578.28 37.18 o -4 6 1 4950.83 4856.32 57.75 o -3 6 1 6306.83 6296.88 60.33 o -2 6 1 1054.73 894.22 23.70 o -1 6 1 10111.70 10106.60 93.66 o 0 6 1 101.31 88.53 19.02 o 1 6 1 9120.05 9083.85 82.76 o 2 6 1 279.77 264.87 25.14 o 3 6 1 6281.50 6262.33 54.68 o 4 6 1 359.94 355.52 25.47 o 5 6 1 543.73 669.14 27.92 o 6 6 1 98.03 76.18 30.13 o 7 6 1 1.31 13.01 33.76 o 8 6 1 530.17 670.13 41.23 o 9 6 1 64.36 17.77 42.18 o 10 6 1 3163.83 3236.19 70.74 o 11 6 1 183.61 104.22 61.22 o 12 6 1 26.83 11.06 92.22 o 13 6 1 504.65 417.85 74.25 o -13 7 1 0.71 -9.18 99.88 o -12 7 1 120.13 147.06 63.26 o -11 7 1 411.19 256.58 61.23 o -10 7 1 154.46 47.20 76.49 o -9 7 1 491.68 504.28 71.43 o -8 7 1 2585.41 2422.83 77.90 o -7 7 1 446.90 451.59 45.55 o -6 7 1 1790.35 1705.93 43.17 o -5 7 1 944.98 1083.12 31.99 o -4 7 1 751.64 856.60 28.06 o -3 7 1 1783.09 1989.24 29.82 o -2 7 1 43.23 60.90 27.37 o -1 7 1 1806.95 1781.85 28.58 o 0 7 1 13974.29 12991.88 84.94 o 1 7 1 4592.34 4445.20 52.56 o 2 7 1 8325.22 8564.20 74.97 o 3 7 1 4312.73 4134.06 41.61 o 4 7 1 10771.08 10679.71 94.86 o 5 7 1 5734.61 5300.02 55.93 o 6 7 1 208.73 156.30 32.45 o 7 7 1 71.40 23.28 36.23 o 8 7 1 218.01 117.87 37.94 o 9 7 1 6.14 -11.68 39.57 o 10 7 1 1205.12 1183.12 77.48 o 11 7 1 420.06 436.62 64.82 o 12 7 1 57.64 169.03 67.79 o 13 7 1 239.55 83.80 71.26 o -13 8 1 421.66 472.71 77.16 o -12 8 1 16.53 -65.38 65.38 o -11 8 1 2.48 -36.39 61.40 o -10 8 1 892.76 968.43 65.16 o -9 8 1 981.36 1040.24 56.89 o -8 8 1 1336.38 1304.89 50.51 o -7 8 1 359.06 422.75 40.81 o -6 8 1 980.22 948.93 40.99 o -5 8 1 25.91 -7.72 29.22 o -4 8 1 343.31 359.71 31.92 o -3 8 1 304.70 320.63 26.58 o -2 8 1 2607.12 2797.74 35.09 o -1 8 1 2496.33 2458.80 47.80 o 0 8 1 83.43 76.33 23.60 o 1 8 1 1647.37 1500.31 29.00 o 2 8 1 2397.11 1952.17 30.44 o 3 8 1 1451.15 1523.89 29.37 o 4 8 1 2665.22 3004.74 54.69 o 5 8 1 704.58 787.92 30.85 o 6 8 1 561.18 602.34 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