#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2201639.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_2201639_Fobs loop_ _publ_author_name 'Lensink, Cornelis' 'Gainsford, Graeme J.' 'Brandsma, Menno J. R.' _publ_section_title ; Bis(\m-N-(3-[3-indenyl]propyl-p-toluenesulfamido-N,O,O')-dimethylamidodichorotitanium) ; _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m519 _journal_page_last m520 _journal_volume 58 _journal_year 2002 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 94.808 _cell_angle_beta 100.973 _cell_angle_gamma 109.200 _cell_length_a 7.6880 _cell_length_b 10.1220 _cell_length_c 16.2120 _exptl_crystal_F_000 508.00 _reflns_d_resolution_high 0.8004 _[local]_cod_data_source_file tk6076Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' mb1b Final 16Aug2002 c20 DISORDER' _shelx_refln_list_code 4 _shelx_f_calc_maximum 125.20 _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, -z' 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 1 0 0 8709.94 8633.71 222.64 o 2 0 0 7420.64 6595.99 105.84 o 3 0 0 281.74 265.10 10.21 o 4 0 0 60.00 39.02 9.95 o 5 0 0 26.51 14.03 11.38 o 6 0 0 7.06 10.12 17.36 o 7 0 0 0.21 0.86 19.55 o 8 0 0 327.56 330.17 40.48 o -9 1 0 40.30 41.15 23.72 o -8 1 0 1.40 14.37 19.65 o -7 1 0 150.22 163.91 23.32 o -6 1 0 710.23 621.64 61.92 o -5 1 0 2277.22 1996.11 118.20 o -4 1 0 6883.07 5960.51 100.39 o -3 1 0 7789.87 6510.80 98.71 o -2 1 0 4993.88 4565.75 174.26 o -1 1 0 3364.28 3384.13 63.25 o 1 1 0 1023.90 937.19 27.12 o 2 1 0 1392.24 1300.20 32.83 o 3 1 0 4260.91 4088.10 61.23 o 4 1 0 3178.17 2941.52 50.68 o 5 1 0 1136.48 1126.92 80.31 o 6 1 0 21.46 28.85 17.28 o 7 1 0 113.26 142.60 22.74 o 8 1 0 66.63 99.47 26.47 o -9 2 0 182.32 208.71 31.24 o -8 2 0 182.60 177.39 45.22 o -7 2 0 911.32 803.26 27.27 o -6 2 0 919.44 783.70 56.99 o -5 2 0 32.61 28.34 7.12 o -4 2 0 0.08 2.96 12.28 o -3 2 0 370.10 449.45 17.16 o -2 2 0 422.80 587.79 9.93 o -1 2 0 3969.79 4394.05 73.16 o 0 2 0 804.49 842.60 21.08 o 1 2 0 7998.82 6984.11 217.18 o 2 2 0 4070.09 4102.50 52.63 o 3 2 0 1552.21 1606.54 25.62 o 4 2 0 105.83 90.27 15.61 o 5 2 0 23.70 34.12 17.28 o 6 2 0 1.95 -2.96 20.03 o 7 2 0 17.15 -26.68 34.83 o 8 2 0 7.95 20.63 26.51 o -9 3 0 24.26 -13.52 20.83 o -8 3 0 0.55 15.56 16.30 o -7 3 0 284.09 260.54 18.39 o -6 3 0 7.85 23.84 15.48 o -5 3 0 0.15 5.25 9.03 o -4 3 0 1533.80 1656.19 25.95 o -3 3 0 2812.44 2946.87 35.48 o -2 3 0 2104.03 2299.49 34.96 o -1 3 0 337.11 334.10 12.27 o 0 3 0 304.56 326.58 13.54 o 1 3 0 2585.16 2531.51 61.58 o 2 3 0 156.08 141.48 14.51 o 3 3 0 283.37 329.63 14.68 o 4 3 0 165.16 144.87 17.26 o 5 3 0 573.13 641.50 49.09 o 6 3 0 277.37 291.17 31.22 o 7 3 0 22.80 -5.08 38.53 o -9 4 0 6.73 8.11 21.87 o -8 4 0 59.56 71.89 21.54 o -7 4 0 77.42 88.80 18.80 o -6 4 0 25.64 17.63 16.89 o -5 4 0 0.12 25.00 13.37 o -4 4 0 331.07 399.96 11.91 o -3 4 0 940.04 1008.35 18.74 o -2 4 0 488.41 690.71 15.60 o -1 4 0 102.17 120.34 9.23 o 0 4 0 228.79 271.97 11.91 o 1 4 0 3031.52 2561.25 53.19 o 2 4 0 1229.63 1190.16 40.04 o 3 4 0 196.36 189.81 15.75 o 4 4 0 3.37 13.15 18.79 o 5 4 0 169.04 158.74 23.81 o 6 4 0 21.63 59.09 34.63 o 7 4 0 6.16 -29.60 29.60 o -9 5 0 0.05 12.66 24.10 o -8 5 0 22.57 29.88 22.24 o -7 5 0 23.62 2.24 19.78 o -6 5 0 23.26 22.17 16.33 o -5 5 0 208.96 232.33 16.62 o -4 5 0 2.92 19.41 13.53 o -3 5 0 1246.66 1237.88 22.35 o -2 5 0 1996.22 2364.60 53.21 o -1 5 0 1844.08 2059.42 45.14 o 0 5 0 66.53 63.98 12.11 o 1 5 0 152.50 133.69 13.06 o 2 5 0 17.99 35.48 14.65 o 3 5 0 65.77 56.86 16.13 o 4 5 0 126.18 152.43 23.97 o 5 5 0 135.78 163.99 27.84 o 6 5 0 252.81 335.53 34.18 o -9 6 0 1.17 -27.89 27.89 o -8 6 0 61.66 37.11 25.66 o -7 6 0 322.58 325.74 26.49 o -6 6 0 490.52 461.62 27.09 o -5 6 0 10.57 11.65 21.51 o -4 6 0 0.55 10.61 16.54 o -3 6 0 54.30 36.22 15.29 o -2 6 0 163.84 164.95 13.62 o -1 6 0 427.31 491.38 17.60 o 0 6 0 355.91 306.66 15.95 o 1 6 0 1536.41 1405.96 27.86 o 2 6 0 1744.54 1679.69 51.45 o 3 6 0 788.25 788.00 25.89 o 4 6 0 390.68 412.74 29.54 o 5 6 0 103.72 135.78 30.19 o 6 6 0 58.37 59.37 34.73 o -9 7 0 7.81 5.90 43.60 o -8 7 0 4.84 29.24 41.40 o -7 7 0 24.46 18.69 27.79 o -6 7 0 1.99 -11.02 24.42 o -5 7 0 1.31 -4.78 23.03 o -4 7 0 238.28 273.67 20.28 o -3 7 0 1415.20 1670.06 55.34 o -2 7 0 1477.46 1521.12 29.58 o -1 7 0 996.59 1108.87 33.23 o 0 7 0 817.12 849.15 57.31 o 1 7 0 667.84 646.38 35.35 o 2 7 0 251.28 242.92 20.88 o 3 7 0 287.07 272.40 22.48 o 4 7 0 81.02 73.46 28.50 o 5 7 0 38.93 43.13 36.17 o -8 8 0 4.40 -24.11 41.04 o -7 8 0 14.15 18.46 32.56 o -6 8 0 946.60 982.68 40.34 o -5 8 0 704.51 747.50 37.96 o -4 8 0 667.25 676.24 33.78 o -3 8 0 185.31 167.28 21.90 o -2 8 0 622.61 606.86 22.79 o -1 8 0 203.36 200.13 24.73 o 0 8 0 249.18 251.36 22.87 o 1 8 0 18.17 31.09 25.65 o 2 8 0 109.47 80.26 31.09 o 3 8 0 102.01 123.94 28.26 o 4 8 0 105.62 164.67 49.14 o -8 9 0 56.10 75.41 50.32 o -7 9 0 27.16 16.73 38.54 o -6 9 0 283.29 242.30 38.52 o -5 9 0 556.69 620.03 41.16 o -4 9 0 386.71 374.03 25.88 o -3 9 0 74.97 83.94 29.95 o -2 9 0 122.80 106.84 32.03 o -1 9 0 1010.10 985.20 55.92 o 0 9 0 81.39 82.49 25.07 o 1 9 0 11.48 22.71 28.92 o 2 9 0 29.06 35.49 31.08 o 3 9 0 83.81 156.28 33.93 o -7 10 0 39.61 19.79 42.53 o -6 10 0 17.10 38.99 43.49 o -5 10 0 226.10 207.25 41.04 o -4 10 0 10.36 -3.15 27.26 o -3 10 0 95.94 55.81 31.07 o -2 10 0 11.80 20.35 30.15 o -1 10 0 270.27 260.75 29.95 o 0 10 0 43.01 89.92 32.47 o 1 10 0 32.57 47.40 33.75 o 2 10 0 0.76 9.90 36.23 o -7 11 0 0.05 -32.41 52.14 o -6 11 0 10.15 22.99 46.49 o -5 11 0 69.04 50.07 61.71 o -4 11 0 37.46 18.46 37.41 o -3 11 0 97.78 152.87 36.89 o -2 11 0 59.46 45.21 35.87 o -1 11 0 15.24 17.96 38.64 o 0 11 0 20.92 35.01 37.79 o 1 11 0 1.39 20.57 59.79 o -5 12 0 13.06 49.76 68.28 o -4 12 0 10.31 -7.43 38.31 o -3 12 0 8.12 0.54 40.31 o -2 12 0 31.25 -35.35 40.88 o -1 12 0 16.71 74.21 55.00 o 1 -12 1 12.67 11.61 49.96 o 2 -12 1 27.79 5.22 46.00 o 3 -12 1 32.98 6.06 43.54 o 4 -12 1 21.37 35.48 44.45 o 5 -12 1 0.65 5.49 67.87 o -1 -11 1 2.45 -2.00 39.79 o 0 -11 1 4.57 27.55 35.50 o 1 -11 1 62.30 86.40 37.85 o 2 -11 1 54.44 81.17 35.55 o 3 -11 1 272.75 250.08 36.97 o 4 -11 1 643.21 668.47 50.56 o 5 -11 1 37.29 18.63 43.60 o 6 -11 1 57.31 46.45 48.65 o 7 -11 1 21.54 -4.00 50.91 o -2 -10 1 132.81 172.56 39.15 o -1 -10 1 294.47 299.83 35.79 o 0 -10 1 613.81 563.77 36.85 o 1 -10 1 771.26 713.58 34.58 o 2 -10 1 334.75 304.58 35.14 o 3 -10 1 81.50 103.77 30.40 o 4 -10 1 25.59 36.63 28.25 o 5 -10 1 59.09 29.22 40.80 o 6 -10 1 71.58 94.24 41.29 o 7 -10 1 1.02 -3.40 43.87 o -3 -9 1 551.17 631.38 39.48 o -2 -9 1 210.11 281.60 34.47 o -1 -9 1 67.35 32.85 28.23 o 0 -9 1 42.19 45.14 25.54 o 1 -9 1 480.52 519.18 27.75 o 2 -9 1 5.15 -16.25 27.82 o 3 -9 1 20.81 20.81 22.56 o 4 -9 1 747.05 791.09 32.40 o 5 -9 1 886.81 915.79 46.19 o 6 -9 1 406.50 463.02 39.75 o 7 -9 1 102.76 155.47 36.72 o 8 -9 1 58.08 94.80 50.22 o -4 -8 1 70.50 91.10 43.73 o -3 -8 1 0.18 6.71 30.47 o -2 -8 1 43.28 19.11 27.47 o -1 -8 1 43.13 81.45 26.14 o 0 -8 1 712.22 715.11 30.00 o 1 -8 1 1073.90 1127.11 30.80 o 2 -8 1 1212.77 1189.49 28.00 o 3 -8 1 273.20 258.86 21.34 o 4 -8 1 963.90 1014.31 30.20 o 5 -8 1 1054.62 1073.89 53.99 o 6 -8 1 240.07 226.34 32.94 o 7 -8 1 212.79 198.17 30.27 o 8 -8 1 0.39 18.06 41.50 o -5 -7 1 2.20 -24.35 33.70 o -4 -7 1 183.94 229.15 31.35 o -3 -7 1 701.72 738.07 28.00 o -2 -7 1 1195.14 1215.64 55.51 o -1 -7 1 591.85 548.94 21.64 o 0 -7 1 560.65 536.21 35.39 o 1 -7 1 163.68 131.28 16.70 o 2 -7 1 1030.53 1084.39 38.56 o 3 -7 1 375.10 353.98 19.79 o 4 -7 1 107.89 118.57 18.35 o 5 -7 1 235.38 227.45 25.33 o 6 -7 1 526.13 565.39 32.47 o 7 -7 1 30.71 37.93 27.77 o 8 -7 1 5.18 17.60 37.24 o 9 -7 1 40.21 39.60 43.30 o -6 -6 1 22.65 45.72 35.82 o -5 -6 1 150.45 171.15 29.44 o -4 -6 1 11.70 -8.65 26.44 o -3 -6 1 427.20 396.68 29.46 o -2 -6 1 855.65 772.04 43.89 o -1 -6 1 260.98 265.31 16.67 o 0 -6 1 468.82 551.78 22.76 o 1 -6 1 2458.71 2203.83 71.31 o 2 -6 1 833.03 862.75 23.61 o 3 -6 1 1122.70 1265.92 27.47 o 4 -6 1 71.42 85.31 16.60 o 5 -6 1 123.84 175.80 22.33 o 6 -6 1 293.97 222.73 22.19 o 7 -6 1 107.33 102.15 22.94 o 8 -6 1 0.02 11.15 36.24 o 9 -6 1 50.05 69.52 36.06 o -6 -5 1 20.79 23.38 30.90 o -5 -5 1 5.96 32.74 25.88 o -4 -5 1 66.69 76.22 41.91 o -3 -5 1 162.48 153.51 16.89 o -2 -5 1 496.54 484.44 17.47 o -1 -5 1 353.73 352.07 15.43 o 0 -5 1 2035.91 2019.51 35.63 o 1 -5 1 606.60 706.35 17.39 o 2 -5 1 964.15 1102.03 38.33 o 3 -5 1 345.52 365.27 14.00 o 4 -5 1 224.19 242.96 14.81 o 5 -5 1 1035.62 1135.11 27.37 o 6 -5 1 476.39 496.48 21.04 o 7 -5 1 448.68 499.55 35.19 o 8 -5 1 176.03 128.16 24.49 o 9 -5 1 38.77 37.51 26.65 o -7 -4 1 3.49 31.32 31.81 o -6 -4 1 357.67 460.90 31.14 o -5 -4 1 53.48 41.08 23.27 o -4 -4 1 131.59 139.94 19.12 o -3 -4 1 12.70 14.63 14.54 o -2 -4 1 50.51 51.79 12.91 o -1 -4 1 173.27 158.52 12.50 o 0 -4 1 252.05 357.77 11.87 o 1 -4 1 432.12 440.60 11.50 o 2 -4 1 6900.08 7860.44 201.63 o 3 -4 1 7473.95 8362.12 104.78 o 4 -4 1 3497.46 3891.64 46.81 o 5 -4 1 1599.32 1635.38 39.91 o 6 -4 1 50.29 54.12 15.10 o 7 -4 1 437.07 426.72 23.89 o 8 -4 1 8.08 15.61 22.19 o 9 -4 1 1.46 11.86 42.45 o -7 -3 1 0.71 -14.57 38.99 o -6 -3 1 24.03 8.18 24.12 o -5 -3 1 1.94 -19.82 19.82 o -4 -3 1 24.80 24.73 22.53 o -3 -3 1 1039.76 1115.37 23.65 o -2 -3 1 8932.27 8500.49 183.87 o -1 -3 1 6641.86 6315.10 134.46 o 0 -3 1 1072.73 1033.29 20.19 o 1 -3 1 1839.73 1924.12 28.61 o 2 -3 1 6265.65 7322.38 120.92 o 3 -3 1 4513.03 5253.57 60.40 o 4 -3 1 926.67 1050.62 16.23 o 5 -3 1 14.40 19.50 10.68 o 6 -3 1 1764.26 1524.14 39.54 o 7 -3 1 617.52 555.42 24.36 o 8 -3 1 382.79 301.48 39.27 o 9 -3 1 14.69 -4.28 20.74 o -8 -2 1 13.55 13.12 27.52 o -7 -2 1 117.35 136.71 37.76 o -6 -2 1 451.08 489.27 62.10 o -5 -2 1 767.68 833.10 28.27 o -4 -2 1 1192.33 1217.94 30.64 o -3 -2 1 862.91 898.39 21.19 o -2 -2 1 4259.02 4141.30 75.47 o -1 -2 1 1797.06 1745.25 48.72 o 0 -2 1 168.67 147.27 6.60 o 1 -2 1 85.51 134.98 7.30 o 2 -2 1 6333.64 6947.79 77.74 o 3 -2 1 2182.12 2302.62 27.97 o 4 -2 1 660.43 627.61 27.36 o 5 -2 1 860.59 871.14 21.90 o 6 -2 1 1733.39 1570.62 39.76 o 7 -2 1 378.96 309.67 20.40 o 8 -2 1 409.65 396.59 24.07 o 9 -2 1 15.83 0.17 24.04 o -8 -1 1 136.06 158.86 24.10 o -7 -1 1 124.54 121.22 30.11 o -6 -1 1 34.11 21.47 24.37 o -5 -1 1 461.78 465.72 20.08 o -4 -1 1 435.65 443.67 19.32 o -3 -1 1 82.52 50.25 8.61 o -2 -1 1 1975.57 1924.91 30.45 o -1 -1 1 2250.30 2084.11 77.49 o 0 -1 1 944.60 1103.91 33.81 o 1 -1 1 3898.22 4694.91 60.74 o 2 -1 1 885.54 767.86 20.47 o 3 -1 1 1366.17 1130.52 27.84 o 4 -1 1 2128.12 1647.99 48.08 o 5 -1 1 2146.97 1878.85 33.39 o 6 -1 1 304.77 293.95 20.11 o 7 -1 1 5.60 22.23 28.11 o 8 -1 1 16.64 -19.91 19.91 o -8 0 1 14.85 26.47 23.63 o -7 0 1 7.83 8.60 20.96 o -6 0 1 346.46 336.08 32.24 o -5 0 1 902.66 837.60 52.77 o -4 0 1 328.53 251.07 10.10 o -3 0 1 488.54 380.77 13.17 o -2 0 1 1179.04 1426.90 40.68 o -1 0 1 11517.03 10471.77 269.73 o 1 0 1 14132.98 13752.42 184.17 o 2 0 1 6590.71 6330.80 78.54 o 3 0 1 61.42 84.04 10.25 o 4 0 1 0.27 -6.35 10.28 o 5 0 1 16.04 12.10 12.16 o 6 0 1 18.52 28.45 14.28 o 7 0 1 118.47 110.93 21.51 o 8 0 1 44.95 51.29 24.01 o -9 1 1 36.02 26.15 23.60 o -8 1 1 151.00 175.64 21.77 o -7 1 1 76.38 70.32 17.23 o -6 1 1 399.32 406.19 36.70 o -5 1 1 1013.61 787.33 68.23 o -4 1 1 331.24 300.06 29.58 o -3 1 1 362.88 403.16 24.42 o -2 1 1 6149.20 6779.09 256.34 o -1 1 1 1882.96 1972.27 40.70 o 0 1 1 55.72 57.27 7.15 o 1 1 1 1938.66 1944.32 29.24 o 2 1 1 336.48 325.28 14.78 o 3 1 1 1672.11 1571.53 54.12 o 4 1 1 2562.90 2295.05 88.04 o 5 1 1 352.88 332.08 18.74 o 6 1 1 200.17 189.22 19.16 o 7 1 1 2.72 7.13 22.23 o 8 1 1 37.04 17.46 25.09 o -9 2 1 57.38 40.01 22.81 o -8 2 1 52.17 28.71 17.86 o -7 2 1 363.77 354.11 18.07 o -6 2 1 120.71 144.56 31.34 o -5 2 1 104.37 65.71 28.47 o -4 2 1 823.74 813.42 24.63 o -3 2 1 529.79 555.89 23.75 o -2 2 1 1826.46 1960.55 41.58 o -1 2 1 2662.77 2526.14 32.93 o 0 2 1 30.71 69.37 6.86 o 1 2 1 5753.52 5445.63 131.20 o 2 2 1 1754.26 1666.04 25.15 o 3 2 1 7.76 4.18 10.99 o 4 2 1 121.31 90.68 15.00 o 5 2 1 464.39 469.35 60.48 o 6 2 1 20.40 21.69 19.40 o 7 2 1 154.81 206.28 38.17 o 8 2 1 54.86 24.68 35.60 o -9 3 1 0.92 -9.75 18.73 o -8 3 1 4.12 3.41 13.86 o -7 3 1 0.65 -0.64 13.54 o -6 3 1 77.53 78.92 9.85 o -5 3 1 9.12 3.65 8.26 o -4 3 1 442.25 520.39 21.14 o -3 3 1 697.05 760.98 17.22 o -2 3 1 201.89 173.94 10.49 o -1 3 1 9954.24 10235.96 257.25 o 0 3 1 2797.17 2985.47 40.72 o 1 3 1 1576.94 1463.54 23.38 o 2 3 1 221.34 168.18 11.76 o 3 3 1 288.39 266.35 14.31 o 4 3 1 383.75 366.51 21.49 o 5 3 1 334.83 400.25 24.41 o 6 3 1 189.27 182.19 23.58 o 7 3 1 2.30 6.10 41.81 o -9 4 1 50.58 52.92 22.61 o -8 4 1 74.06 45.06 18.52 o -7 4 1 0.79 -0.10 17.36 o -6 4 1 30.09 27.35 16.82 o -5 4 1 416.82 455.01 14.52 o -4 4 1 1417.31 1533.66 22.10 o -3 4 1 2118.77 2297.06 33.22 o -2 4 1 766.97 846.36 18.60 o -1 4 1 118.74 172.08 10.66 o 0 4 1 1283.57 1078.25 23.42 o 1 4 1 204.60 178.39 12.53 o 2 4 1 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