#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/30/2213098.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_2213098_Fobs loop_ _publ_author_name 'Gong, Dao-Jun' 'Wei, Hua' 'Li, Ya-Hong' _publ_section_title ; (N-tert-Butylimido)chlorido[dimethyl(1H-pyrrol-2-ylmethyl)amine-\k^2^N,N']bis(pyridine-\kN)titanium(IV) toluene solvate ; _journal_coeditor_code AT2268 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1414 _journal_volume 63 _journal_year 2007 _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 95.507 _cell_angle_gamma 90.000 _cell_length_a 10.5646 _cell_length_b 15.6050 _cell_length_c 17.4321 _exptl_crystal_F_000 1120.00 _reflns_d_resolution_high 0.8301 _[local]_cod_data_source_file at2268Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' _060309c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 260.45 _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 15559.39 15283.79 112.39 o 4 0 0 2743.64 2561.69 77.20 o 6 0 0 78.77 77.20 26.94 o 8 0 0 0.90 8.05 27.97 o 10 0 0 235.88 182.36 45.47 o 12 0 0 307.27 188.59 99.69 o 2 1 0 2.10 -14.04 14.04 o 3 1 0 6439.81 6481.95 84.53 o 4 1 0 365.86 323.35 32.09 o 5 1 0 699.42 680.91 27.54 o 6 1 0 40.54 52.77 20.09 o 7 1 0 324.52 332.71 29.07 o 8 1 0 2199.06 2268.16 53.96 o 9 1 0 3.49 51.79 14.01 o 10 1 0 104.81 48.41 25.98 o 11 1 0 30.18 42.74 20.39 o 12 1 0 417.54 458.41 148.66 o 1 2 0 2260.08 2356.16 60.11 o 2 2 0 27375.99 26898.27 137.80 o 3 2 0 677.28 627.40 31.79 o 4 2 0 3451.93 3110.42 50.81 o 5 2 0 146.81 123.37 18.30 o 6 2 0 35.39 7.04 21.01 o 7 2 0 257.16 228.42 24.57 o 8 2 0 1999.17 2094.86 53.41 o 9 2 0 1.06 10.65 16.96 o 10 2 0 3008.88 3144.44 88.85 o 11 2 0 59.75 65.05 33.06 o 12 2 0 623.47 664.71 102.84 o 1 3 0 347.57 281.33 18.49 o 2 3 0 7267.48 7393.82 130.74 o 3 3 0 0.16 -4.84 8.70 o 4 3 0 797.00 778.84 32.77 o 5 3 0 121.43 74.06 13.04 o 6 3 0 236.15 209.50 18.97 o 7 3 0 111.51 149.05 26.93 o 8 3 0 847.13 958.38 37.87 o 9 3 0 480.22 517.08 40.39 o 10 3 0 61.61 41.87 22.13 o 11 3 0 370.65 330.69 54.69 o 12 3 0 87.18 89.94 51.47 o 0 4 0 29205.59 30728.31 213.45 o 1 4 0 3363.22 3568.32 75.59 o 2 4 0 5598.57 5380.71 115.61 o 3 4 0 71.86 128.55 26.83 o 4 4 0 4473.13 4343.71 49.44 o 5 4 0 50.95 57.70 15.49 o 6 4 0 342.70 404.61 30.47 o 7 4 0 610.72 504.39 39.34 o 8 4 0 7.30 29.05 20.85 o 9 4 0 4.58 24.50 23.38 o 10 4 0 232.91 350.65 39.73 o 11 4 0 988.88 1223.42 95.79 o 12 4 0 157.13 138.69 43.16 o 1 5 0 126.82 86.93 19.89 o 2 5 0 17.21 55.57 18.42 o 3 5 0 3660.84 3920.65 67.53 o 4 5 0 21.95 14.23 32.32 o 5 5 0 926.18 964.31 52.04 o 6 5 0 86.60 96.80 21.41 o 7 5 0 967.46 984.94 42.44 o 8 5 0 144.05 107.80 34.56 o 9 5 0 1099.97 1100.42 47.26 o 10 5 0 3.63 21.82 37.51 o 11 5 0 167.57 141.01 37.26 o 12 5 0 3.26 -30.92 98.91 o 0 6 0 14248.64 14197.30 155.03 o 1 6 0 25913.44 26083.46 140.77 o 2 6 0 1553.96 1266.47 81.81 o 3 6 0 7934.85 7720.78 100.32 o 4 6 0 491.24 540.87 46.68 o 5 6 0 2635.08 2580.63 68.34 o 6 6 0 213.14 219.43 34.72 o 7 6 0 505.68 444.17 48.98 o 8 6 0 600.95 528.49 57.23 o 9 6 0 6.29 12.32 32.66 o 10 6 0 684.83 761.75 76.43 o 11 6 0 610.93 778.69 115.36 o 12 6 0 90.80 100.01 41.58 o 1 7 0 222.37 217.20 23.59 o 2 7 0 680.07 765.97 33.90 o 3 7 0 681.23 717.30 39.88 o 4 7 0 535.64 601.30 47.40 o 5 7 0 2337.07 2670.69 74.26 o 6 7 0 461.31 409.17 47.37 o 7 7 0 2882.06 3064.57 95.11 o 8 7 0 38.66 48.30 30.52 o 9 7 0 117.69 59.12 42.61 o 10 7 0 95.87 46.96 70.21 o 11 7 0 38.85 8.86 69.71 o 0 8 0 2027.70 1835.03 64.29 o 1 8 0 4917.53 4967.43 65.12 o 2 8 0 342.56 347.10 30.03 o 3 8 0 415.72 395.95 28.05 o 4 8 0 59.64 59.79 23.45 o 5 8 0 94.42 135.52 29.21 o 6 8 0 48.21 87.48 30.55 o 7 8 0 1553.13 1538.32 83.11 o 8 8 0 125.64 173.32 40.44 o 9 8 0 847.91 893.52 189.52 o 10 8 0 68.30 115.96 33.77 o 11 8 0 1145.38 1353.42 150.10 o 1 9 0 63.18 82.37 26.46 o 2 9 0 61.42 78.27 19.37 o 3 9 0 316.74 343.41 30.14 o 4 9 0 580.05 567.88 56.71 o 5 9 0 68.41 90.38 28.50 o 6 9 0 51.54 55.11 26.47 o 7 9 0 222.59 228.39 46.80 o 8 9 0 0.28 39.86 57.22 o 9 9 0 9.34 52.41 36.73 o 10 9 0 6.74 -8.71 44.99 o 11 9 0 0.85 15.07 38.36 o 0 10 0 1508.76 1623.37 76.57 o 1 10 0 10156.45 10618.44 148.20 o 2 10 0 63.45 77.87 19.45 o 3 10 0 1048.58 972.52 43.21 o 4 10 0 277.86 254.08 36.50 o 5 10 0 474.88 308.68 48.01 o 6 10 0 1303.05 1338.77 79.73 o 7 10 0 423.33 377.23 114.62 o 8 10 0 124.05 136.64 27.46 o 9 10 0 5.29 119.22 44.57 o 10 10 0 8.29 36.87 48.64 o 1 11 0 499.65 508.75 47.81 o 2 11 0 263.80 247.70 34.16 o 3 11 0 556.74 525.99 44.90 o 4 11 0 603.69 654.02 68.91 o 5 11 0 1.02 41.59 30.01 o 6 11 0 62.40 9.33 40.58 o 7 11 0 1.56 10.20 112.78 o 8 11 0 350.05 280.72 58.82 o 9 11 0 393.37 364.31 86.90 o 10 11 0 466.01 336.75 67.41 o 0 12 0 1147.75 1262.17 88.53 o 1 12 0 1296.92 1467.60 47.87 o 2 12 0 437.73 439.53 40.55 o 3 12 0 474.34 524.58 42.20 o 4 12 0 1323.42 1452.45 133.48 o 5 12 0 268.75 239.49 94.43 o 6 12 0 300.73 158.28 55.93 o 7 12 0 237.32 187.88 62.45 o 8 12 0 208.93 112.90 51.36 o 9 12 0 1645.20 1806.64 235.38 o 1 13 0 27.44 26.18 20.59 o 2 13 0 18.42 65.83 24.51 o 3 13 0 1384.47 1393.16 60.06 o 4 13 0 335.63 403.64 45.76 o 5 13 0 252.14 327.91 84.92 o 6 13 0 702.75 743.47 129.08 o 7 13 0 10.41 113.36 44.25 o 8 13 0 376.86 339.19 82.74 o 9 13 0 51.92 42.41 62.96 o 0 14 0 2333.00 2484.60 109.07 o 1 14 0 1457.61 1623.01 64.38 o 2 14 0 360.33 335.75 42.48 o 3 14 0 1322.08 1548.61 61.37 o 4 14 0 251.06 178.67 60.37 o 5 14 0 119.50 133.95 36.42 o 6 14 0 180.27 174.06 42.68 o 7 14 0 118.02 142.15 40.90 o 8 14 0 39.15 119.59 37.08 o 1 15 0 152.71 123.69 27.84 o 2 15 0 334.02 318.07 44.20 o 3 15 0 1.27 0.72 24.39 o 4 15 0 163.13 109.20 28.50 o 5 15 0 198.05 187.49 54.12 o 6 15 0 478.81 325.83 78.05 o 7 15 0 17.52 134.31 94.68 o 0 16 0 2818.21 3013.34 208.67 o 1 16 0 229.67 233.61 32.21 o 2 16 0 916.46 878.61 67.83 o 3 16 0 1.55 25.23 26.97 o 4 16 0 673.80 522.72 93.66 o 5 16 0 9.68 50.72 39.15 o 6 16 0 48.51 -19.94 34.36 o 1 17 0 7.80 43.77 20.31 o 2 17 0 13.27 64.67 27.55 o 3 17 0 254.49 163.30 41.87 o 4 17 0 40.64 47.67 33.32 o 5 17 0 251.21 266.38 63.61 o 0 18 0 758.27 658.34 104.90 o 1 18 0 0.14 5.33 47.80 o 2 18 0 269.38 313.61 70.57 o 3 18 0 27.25 163.83 46.15 o -11 0 1 922.03 825.93 78.47 o -9 0 1 4278.91 4494.19 177.42 o -7 0 1 4586.17 4778.89 116.64 o -5 0 1 157.37 197.99 34.90 o -3 0 1 1368.91 1371.85 57.12 o 3 0 1 58087.54 57337.61 752.75 o 5 0 1 265.07 181.25 31.63 o 7 0 1 222.87 317.70 45.92 o 9 0 1 255.48 170.42 37.65 o 11 0 1 71.90 25.45 36.47 o -12 1 1 3.42 32.54 30.04 o -11 1 1 10.16 102.55 24.43 o -10 1 1 0.21 38.78 34.51 o -9 1 1 34.18 72.67 22.55 o -8 1 1 9.46 44.56 20.52 o -7 1 1 87.16 90.33 26.14 o -6 1 1 914.40 1007.08 44.44 o -5 1 1 416.94 355.51 27.25 o -4 1 1 427.15 440.45 28.06 o -3 1 1 3227.08 3411.98 51.51 o -2 1 1 113.39 52.80 14.68 o 2 1 1 2873.31 2760.22 39.05 o 3 1 1 19126.59 19136.64 103.25 o 4 1 1 420.43 415.97 23.11 o 5 1 1 602.10 633.47 38.05 o 6 1 1 290.51 331.90 32.39 o 7 1 1 29.74 26.99 18.66 o 8 1 1 639.21 686.37 34.46 o 9 1 1 2310.44 2321.09 65.52 o 10 1 1 25.12 67.46 22.44 o 11 1 1 34.17 50.14 23.36 o 12 1 1 24.58 49.55 23.64 o -12 2 1 4.85 68.39 21.85 o -11 2 1 590.23 635.07 72.06 o -10 2 1 353.31 312.38 53.49 o -9 2 1 2905.47 3066.67 81.84 o -8 2 1 175.79 187.92 22.63 o -7 2 1 5485.62 5655.77 96.82 o -6 2 1 25.24 21.81 17.37 o -5 2 1 352.50 400.40 26.13 o -4 2 1 808.67 777.44 34.03 o -3 2 1 10920.21 11036.31 71.96 o -2 2 1 187.85 195.48 23.15 o 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