#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2215534.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_2215534_Fobs loop_ _publ_author_name 'Straessler, Nicholas A.' 'Caudle, M. Tyler' 'Groy, Thomas L.' _publ_section_title ; \m-Oxido-bis[dichlorido(diethylamido-\kN)(diethylamine-\kN)titanium(IV)] ; _journal_coeditor_code HG2295 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m2563 _journal_volume 63 _journal_year 2007 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-I 2ya' _symmetry_space_group_name_H-M 'I 1 2/a 1' _cell_angle_alpha 90.000 _cell_angle_beta 99.973 _cell_angle_gamma 90.000 _cell_length_a 13.2043 _cell_length_b 10.1309 _cell_length_c 20.7945 _exptl_crystal_F_000 1144.00 _reflns_d_resolution_high 0.8402 _[local]_cod_data_source_file hg2295Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' I2a in I2/a' _shelx_refln_list_code 4 _shelx_f_calc_maximum 301.23 _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, -z' 'x+1/2, y+1/2, z+1/2' '-x+1, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y, z' '-x+1/2, -y+1/2, -z+1/2' '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 62828.42 78501.40 6120.77 o 4 0 0 4817.28 6471.62 333.20 o 6 0 0 3879.90 4901.02 229.71 o 8 0 0 416.66 401.01 47.63 o 10 0 0 2548.66 2671.51 93.22 o 12 0 0 830.76 992.97 127.48 o 14 0 0 615.31 600.10 94.88 o 1 1 0 82696.84 102565.90 4503.96 o 3 1 0 661.97 551.71 25.37 o 5 1 0 11418.43 12537.79 314.59 o 7 1 0 2956.24 3109.90 77.91 o 9 1 0 5020.67 5241.64 79.71 o 11 1 0 725.47 597.85 57.26 o 13 1 0 585.05 539.32 59.03 o 15 1 0 364.67 493.55 83.58 o 0 2 0 74.29 148.52 53.35 o 2 2 0 572.92 587.35 24.00 o 4 2 0 17365.57 19994.71 615.47 o 6 2 0 4138.90 4022.36 127.97 o 8 2 0 5367.90 5797.53 196.58 o 10 2 0 2838.13 2652.45 75.75 o 12 2 0 9.46 8.90 57.05 o 14 2 0 694.72 746.84 64.52 o 1 3 0 7609.92 8298.30 586.99 o 3 3 0 3.83 7.43 28.06 o 5 3 0 867.28 955.96 40.66 o 7 3 0 41.13 70.61 34.42 o 9 3 0 1508.12 1539.49 81.38 o 11 3 0 192.62 331.67 58.03 o 13 3 0 311.84 400.03 72.54 o 0 4 0 23876.04 27330.46 2309.46 o 2 4 0 1000.01 923.88 91.28 o 4 4 0 1244.70 970.49 74.73 o 6 4 0 4780.60 4733.53 99.00 o 8 4 0 1748.48 1641.21 65.34 o 10 4 0 907.47 813.64 54.41 o 12 4 0 934.69 1019.07 66.57 o 14 4 0 264.69 325.99 94.30 o 1 5 0 13465.47 15394.66 967.51 o 3 5 0 97.52 -1.78 39.52 o 5 5 0 833.10 836.13 57.29 o 7 5 0 2967.96 2472.61 90.51 o 9 5 0 110.03 75.45 64.64 o 11 5 0 829.67 609.88 63.01 o 13 5 0 0.38 23.43 78.91 o 0 6 0 597.26 434.33 82.46 o 2 6 0 392.86 407.57 46.08 o 4 6 0 769.22 757.45 88.06 o 6 6 0 1909.68 1864.78 103.11 o 8 6 0 52.80 150.36 58.55 o 10 6 0 219.00 278.34 73.27 o 12 6 0 158.63 321.46 77.05 o 1 7 0 49.53 52.98 46.01 o 3 7 0 7.45 60.62 50.61 o 5 7 0 490.95 614.15 53.95 o 7 7 0 107.42 124.79 60.54 o 9 7 0 5.64 -7.29 74.42 o 11 7 0 116.64 138.68 75.93 o 0 8 0 364.70 638.22 166.50 o 2 8 0 50.87 95.90 52.77 o 4 8 0 555.31 630.00 72.54 o 6 8 0 13.26 8.75 59.38 o 8 8 0 61.99 114.44 72.03 o 10 8 0 53.14 185.67 77.39 o 1 9 0 22.78 -37.81 72.36 o 3 9 0 412.75 516.33 84.46 o 5 9 0 27.12 7.99 59.91 o 7 9 0 85.35 84.70 64.00 o 9 9 0 2.49 -4.99 74.07 o 0 10 0 0.31 41.07 108.78 o 2 10 0 58.63 85.91 78.44 o 4 10 0 26.19 -78.71 78.71 o 6 10 0 46.72 51.27 64.26 o 8 10 0 1.31 -36.70 74.47 o 1 11 0 9.56 -39.11 81.15 o 3 11 0 17.34 50.15 81.99 o 5 11 0 1.99 -24.72 80.69 o 0 12 0 3.35 -20.12 123.21 o -14 1 1 272.97 400.58 75.37 o -12 1 1 109.21 135.69 60.27 o -10 1 1 1233.12 1136.36 47.42 o -8 1 1 9.57 19.39 32.36 o -6 1 1 8416.66 10093.89 334.46 o -4 1 1 2526.53 3353.33 104.17 o -2 1 1 243.08 248.11 12.32 o 0 1 1 2373.27 2359.34 158.83 o 2 1 1 2271.95 2771.31 68.90 o 4 1 1 356.64 489.17 26.64 o 6 1 1 0.35 -31.35 31.35 o 8 1 1 5184.61 5710.00 111.04 o 10 1 1 3740.83 3557.20 73.58 o 12 1 1 90.80 168.71 63.40 o 14 1 1 230.59 264.48 73.32 o -15 2 1 38.27 57.28 66.87 o -13 2 1 381.02 418.96 71.57 o -11 2 1 116.51 125.45 51.89 o -9 2 1 164.02 253.36 42.19 o -7 2 1 22.08 -1.32 30.51 o -5 2 1 13.27 76.90 26.76 o -3 2 1 3385.52 3763.78 194.46 o -1 2 1 3471.48 3880.41 256.88 o 1 2 1 870.12 1002.50 51.47 o 3 2 1 8824.92 9112.79 276.28 o 5 2 1 640.58 566.37 45.36 o 7 2 1 1501.11 1302.48 60.61 o 9 2 1 3801.69 3712.11 73.11 o 11 2 1 66.14 66.69 57.22 o 13 2 1 0.55 3.12 58.55 o 15 2 1 22.80 30.81 67.44 o -14 3 1 25.10 -10.59 61.97 o -12 3 1 32.30 17.02 50.98 o -10 3 1 1.20 -43.17 46.75 o -8 3 1 530.43 582.51 39.39 o -6 3 1 7441.80 8369.85 321.36 o -4 3 1 3319.05 3444.52 117.19 o -2 3 1 2555.05 2897.91 189.20 o 0 3 1 20633.19 19458.09 1705.70 o 2 3 1 6965.87 7369.63 255.02 o 4 3 1 53.63 86.44 26.58 o 6 3 1 6391.10 5831.79 211.59 o 8 3 1 2299.53 2206.98 84.20 o 10 3 1 150.22 162.42 51.59 o 12 3 1 19.09 -0.98 57.81 o 14 3 1 344.57 439.72 79.86 o -13 4 1 1.47 -49.26 73.01 o -11 4 1 326.44 304.48 57.67 o -9 4 1 2.62 5.74 42.91 o -7 4 1 3617.51 3780.90 127.82 o -5 4 1 10206.06 10509.04 255.90 o -3 4 1 4504.51 4789.67 340.65 o -1 4 1 1239.19 1219.54 102.60 o 1 4 1 3991.76 4479.87 311.80 o 3 4 1 7.32 -2.62 34.75 o 5 4 1 2425.36 2077.47 52.93 o 7 4 1 3572.80 3544.38 109.09 o 9 4 1 900.29 967.49 55.22 o 11 4 1 119.75 87.71 53.93 o 13 4 1 480.02 508.64 81.76 o -14 5 1 366.53 495.57 103.72 o -12 5 1 6.14 -15.00 65.54 o -10 5 1 250.00 264.26 71.28 o -8 5 1 994.69 847.18 58.24 o -6 5 1 2895.05 2648.51 120.31 o -4 5 1 6895.05 6522.33 385.63 o -2 5 1 6308.36 6000.08 476.15 o 0 5 1 378.56 283.95 59.54 o 2 5 1 3123.20 2846.06 225.30 o 4 5 1 302.77 375.59 76.56 o 6 5 1 379.97 424.26 37.54 o 8 5 1 1526.64 1482.07 58.05 o 10 5 1 1432.81 1490.96 74.33 o 12 5 1 286.50 411.22 76.84 o -13 6 1 229.43 160.00 74.25 o -11 6 1 8.62 -3.22 65.20 o -9 6 1 383.85 343.01 74.84 o -7 6 1 1420.07 1275.79 60.83 o -5 6 1 520.30 547.80 49.01 o -3 6 1 2100.05 1912.72 174.14 o -1 6 1 3700.58 3207.51 249.24 o 1 6 1 3.22 14.69 28.67 o 3 6 1 520.65 519.17 53.58 o 5 6 1 24.11 36.08 49.41 o 7 6 1 1227.72 1175.16 78.34 o 9 6 1 1751.86 1725.35 76.77 o 11 6 1 370.66 376.98 78.32 o 13 6 1 19.12 -28.52 76.05 o -12 7 1 14.90 76.07 72.94 o -10 7 1 88.44 106.06 72.46 o -8 7 1 210.39 228.73 61.60 o -6 7 1 1254.86 1333.47 73.00 o -4 7 1 709.97 714.99 54.19 o -2 7 1 1561.85 1545.20 110.89 o 0 7 1 628.12 565.04 73.13 o 2 7 1 208.71 220.36 51.73 o 4 7 1 381.71 439.65 106.46 o 6 7 1 879.90 782.52 56.89 o 8 7 1 756.13 920.84 81.34 o 10 7 1 73.23 81.88 72.40 o 12 7 1 80.07 39.01 72.99 o -11 8 1 9.66 56.67 72.05 o -9 8 1 39.73 -5.22 68.61 o -7 8 1 709.81 801.51 60.13 o -5 8 1 1645.55 1436.75 89.60 o -3 8 1 300.66 301.32 60.94 o -1 8 1 43.80 87.18 51.49 o 1 8 1 1.48 -1.18 69.18 o 3 8 1 10.97 -70.81 70.81 o 5 8 1 246.19 221.42 63.37 o 7 8 1 547.00 648.03 61.03 o 9 8 1 53.34 90.59 71.88 o 11 8 1 45.45 114.88 76.43 o -10 9 1 7.85 22.97 72.68 o -8 9 1 42.41 54.62 72.01 o -6 9 1 405.27 441.39 82.15 o -4 9 1 257.99 219.03 63.30 o -2 9 1 156.58 190.88 80.65 o 0 9 1 45.32 72.35 75.08 o 2 9 1 0.30 28.03 74.60 o 4 9 1 11.04 2.35 58.46 o 6 9 1 97.55 92.02 61.92 o 8 9 1 176.37 182.70 78.73 o 10 9 1 70.92 103.06 75.95 o -7 10 1 37.61 -23.21 62.95 o -5 10 1 28.62 -27.36 78.08 o -3 10 1 91.30 52.07 84.36 o -1 10 1 238.86 261.83 86.88 o 1 10 1 0.88 -3.22 76.40 o 3 10 1 36.03 44.70 79.06 o 5 10 1 0.04 -23.98 76.67 o 7 10 1 29.36 -27.88 70.92 o -6 11 1 17.15 110.14 85.96 o -4 11 1 1.03 7.71 84.36 o -2 11 1 19.67 36.95 81.11 o 0 11 1 22.99 9.29 80.53 o 2 11 1 0.64 -64.62 79.41 o 4 11 1 1.13 48.41 80.70 o 6 11 1 0.02 -39.76 100.24 o -1 12 1 4.32 -14.95 85.76 o 1 12 1 6.14 -83.85 83.85 o -14 0 2 510.90 554.23 90.72 o -12 0 2 2012.79 2125.45 110.55 o -10 0 2 5206.75 4889.15 161.79 o -8 0 2 5856.98 6170.76 287.72 o -6 0 2 313.05 620.99 43.58 o -4 0 2 37.74 18.08 37.37 o -2 0 2 1441.56 1915.46 105.19 o 0 0 2 31733.04 32822.22 231.66 o 2 0 2 39823.43 46757.87 1385.90 o 4 0 2 3016.92 3167.67 156.96 o 6 0 2 3152.16 3845.23 124.26 o 8 0 2 19083.64 20297.72 585.97 o 10 0 2 3507.00 3085.92 119.89 o 12 0 2 1389.68 1138.41 95.25 o 14 0 2 110.42 134.07 96.85 o -15 1 2 65.36 61.72 64.88 o -13 1 2 553.56 540.41 59.19 o -11 1 2 1173.03 1002.55 55.29 o -9 1 2 6943.02 7620.84 270.74 o -7 1 2 10973.49 11335.29 386.27 o -5 1 2 5294.16 7566.33 321.53 o -3 1 2 227.03 281.17 17.43 o -1 1 2 2814.75 3185.61 97.32 o 1 1 2 16799.97 18954.36 512.39 o 3 1 2 31124.81 36019.18 676.24 o 5 1 2 2282.67 2490.54 74.58 o 7 1 2 10859.03 11930.70 337.45 o 9 1 2 4942.05 4521.54 108.23 o 11 1 2 83.80 186.64 62.25 o 13 1 2 213.74 212.04 67.74 o 15 1 2 160.95 192.73 75.62 o -14 2 2 595.75 580.56 63.20 o -12 2 2 15.25 -48.13 48.13 o -10 2 2 237.98 300.74 46.79 o -8 2 2 21541.33 22929.79 521.43 o -6 2 2 6812.32 6682.15 284.32 o -4 2 2 10506.10 12875.68 669.67 o -2 2 2 7.29 12.18 23.30 o 0 2 2 0.33 20.88 15.35 o 2 2 2 55567.29 62929.32 1827.97 o 4 2 2 24361.66 25503.81 263.41 o 6 2 2 8109.95 8516.43 123.45 o 8 2 2 1082.71 1069.52 49.05 o 10 2 2 5.42 -46.73 46.73 o 12 2 2 66.34 60.89 58.95 o 14 2 2 41.17 19.15 64.11 o -15 3 2 51.95 -12.95 80.76 o -13 3 2 467.44 587.40 57.36 o -11 3 2 94.09 100.05 51.62 o -9 3 2 1091.67 908.93 50.47 o -7 3 2 13411.21 13978.57 562.28 o -5 3 2 188.79 258.77 32.26 o -3 3 2 2322.26 2866.99 107.85 o -1 3 2 1560.21 1437.76 99.95 o 1 3 2 12535.92 11744.48 564.85 o 3 3 2 21430.97 24201.20 406.44 o 5 3 2 2322.43 2387.02 65.88 o 7 3 2 2565.85 2519.13 65.42 o 9 3 2 249.74 285.35 52.48 o 11 3 2 118.43 92.88 58.13 o 13 3 2 96.77 117.31 65.04 o -14 4 2 141.85 138.92 84.07 o -12 4 2 578.96 740.11 63.79 o -10 4 2 31.47 27.46 48.20 o -8 4 2 275.76 376.59 44.96 o -6 4 2 211.61 419.14 36.01 o -4 4 2 45.68 185.58 41.30 o -2 4 2 7333.71 7660.94 371.86 o 0 4 2 4768.89 4134.39 317.62 o 2 4 2 26648.30 29881.83 1470.82 o 4 4 2 75.13 113.75 30.86 o 6 4 2 162.85 211.83 37.34 o 8 4 2 3423.63 3403.63 72.97 o 10 4 2 2.19 17.78 51.67 o 12 4 2 241.88 270.91 68.70 o 14 4 2 32.92 10.37 77.58 o -13 5 2 195.38 356.32 77.40 o -11 5 2 21.76 29.58 63.68 o -9 5 2 19.61 6.45 53.54 o -7 5 2 12.85 32.99 50.19 o -5 5 2 286.79 368.18 67.59 o -3 5 2 988.97 1038.15 66.38 o -1 5 2 708.82 644.35 59.33 o 1 5 2 15573.79 18064.29 1083.98 o 3 5 2 2152.49 1970.87 102.92 o 5 5 2 410.43 480.73 36.02 o 7 5 2 2029.00 2078.34 62.40 o 9 5 2 778.96 752.24 64.13 o 11 5 2 86.52 102.12 68.34 o 13 5 2 14.35 -44.18 76.36 o -12 6 2 30.96 83.22 78.72 o -10 6 2 17.52 17.26 66.44 o -8 6 2 1176.91 1147.29 60.05 o -6 6 2 41.27 136.81 56.07 o -4 6 2 4093.43 4495.49 348.24 o -2 6 2 107.27 161.54 45.10 o 0 6 2 555.36 454.24 40.99 o 2 6 2 694.50 468.44 45.31 o 4 6 2 480.40 431.14 54.86 o 6 6 2 673.50 679.10 53.21 o 8 6 2 762.25 631.43 59.58 o 10 6 2 21.29 53.43 67.49 o 12 6 2 52.53 100.97 70.54 o -11 7 2 428.83 456.35 80.39 o -9 7 2 0.86 13.25 66.82 o -7 7 2 435.75 521.00 69.39 o -5 7 2 409.22 559.75 64.11 o -3 7 2 652.88 551.58 57.23 o -1 7 2 750.78 638.46 66.55 o 1 7 2 53.88 30.28 35.48 o 3 7 2 600.96 534.57 55.62 o 5 7 2 33.13 3.87 54.58 o 7 7 2 0.33 49.34 67.16 o 9 7 2 0.80 35.48 66.43 o 11 7 2 15.70 62.91 75.69 o -10 8 2 227.28 275.16 79.37 o -8 8 2 54.44 145.83 64.30 o -6 8 2 19.62 -15.57 59.16 o -4 8 2 39.46 1.68 58.04 o -2 8 2 61.88 80.87 54.10 o 0 8 2 44.80 173.13 74.88 o 2 8 2 273.43 348.86 57.23 o 4 8 2 237.16 393.22 69.55 o 6 8 2 523.70 584.12 63.52 o 8 8 2 22.79 34.47 70.28 o 10 8 2 62.54 247.89 77.72 o -9 9 2 11.12 -53.86 67.49 o -7 9 2 137.56 173.27 66.98 o -5 9 2 302.17 305.54 65.96 o -3 9 2 11.44 44.11 57.81 o -1 9 2 45.63 40.59 78.60 o 1 9 2 0.25 -9.33 73.01 o 3 9 2 177.07 260.26 77.68 o 5 9 2 392.08 503.23 65.48 o 7 9 2 3.70 -56.18 69.54 o 9 9 2 99.91 85.53 73.25 o -8 10 2 0.62 -72.74 72.74 o -6 10 2 111.70 96.75 66.36 o -4 10 2 127.58 256.27 91.11 o -2 10 2 3.63 23.80 83.90 o 0 10 2 28.37 31.25 80.40 o 2 10 2 22.19 -12.39 75.96 o 4 10 2 88.00 44.03 78.49 o 6 10 2 21.71 -34.13 93.70 o 8 10 2 11.21 41.03 74.14 o -5 11 2 81.52 96.98 87.03 o -3 11 2 28.40 31.16 87.76 o -1 11 2 19.31 1.30 83.85 o 1 11 2 26.61 21.83 81.18 o 3 11 2 12.18 -33.36 79.19 o 5 11 2 24.32 -19.15 76.72 o 0 12 2 9.55 -41.09 91.41 o -14 1 3 437.36 580.65 77.88 o -12 1 3 1125.19 1085.96 57.59 o -10 1 3 405.05 474.92 43.36 o -8 1 3 113.20 165.82 36.24 o -6 1 3 438.42 727.66 71.17 o -4 1 3 223.74 389.36 30.47 o -2 1 3 1050.22 1121.45 28.47 o 0 1 3 971.59 904.91 22.41 o 2 1 3 13443.18 16427.94 302.31 o 4 1 3 5684.77 7221.20 155.65 o 6 1 3 524.84 564.52 34.90 o 8 1 3 125.95 209.42 43.50 o 10 1 3 315.44 412.08 67.76 o 12 1 3 53.58 28.37 61.96 o 14 1 3 47.39 50.32 66.52 o -15 2 3 62.60 78.38 67.87 o -13 2 3 565.46 553.50 63.92 o -11 2 3 517.51 505.96 54.21 o -9 2 3 739.02 775.17 42.92 o -7 2 3 1759.44 1758.87 79.55 o -5 2 3 30.05 3.86 25.28 o -3 2 3 9.70 1.46 19.80 o -1 2 3 30735.96 35362.90 1371.69 o 1 2 3 39.72 41.00 19.83 o 3 2 3 3280.29 3894.68 92.37 o 5 2 3 320.04 427.31 34.31 o 7 2 3 153.91 175.55 41.64 o 9 2 3 1104.30 1005.11 51.25 o 11 2 3 85.92 106.05 61.00 o 13 2 3 119.83 260.71 69.14 o -14 3 3 238.28 303.98 71.56 o -12 3 3 0.84 -37.13 47.49 o -10 3 3 1144.48 1092.20 50.00 o -8 3 3 1972.08 1898.32 82.60 o -6 3 3 1919.38 1908.16 154.21 o -4 3 3 7150.55 5901.92 374.64 o -2 3 3 2144.60 2145.97 120.41 o 0 3 3 10713.12 10492.85 579.90 o 2 3 3 7299.94 6730.95 186.06 o 4 3 3 663.20 624.56 36.37 o 6 3 3 329.53 308.26 42.00 o 8 3 3 2119.86 2054.23 60.45 o 10 3 3 2.29 -42.81 47.83 o 12 3 3 310.07 297.15 71.10 o 14 3 3 569.85 517.98 65.60 o -13 4 3 174.04 313.60 74.46 o -11 4 3 40.40 21.09 60.54 o -9 4 3 1049.21 998.56 47.27 o -7 4 3 355.73 451.82 48.85 o -5 4 3 6711.45 6971.17 302.79 o -3 4 3 4560.81 4725.45 215.93 o -1 4 3 12158.22 12908.16 699.07 o 1 4 3 11576.80 11755.91 545.66 o 3 4 3 6677.92 6817.02 188.81 o 5 4 3 19.23 -28.30 31.08 o 7 4 3 236.21 247.82 47.75 o 9 4 3 264.96 392.22 59.83 o 11 4 3 132.24 217.74 66.22 o 13 4 3 736.84 580.14 73.44 o -14 5 3 900.31 902.76 76.43 o -12 5 3 680.43 643.66 64.07 o -10 5 3 3.55 21.72 62.11 o -8 5 3 3.00 46.68 53.72 o -6 5 3 9.17 150.30 51.34 o -4 5 3 1550.43 1933.17 97.08 o -2 5 3 3205.00 3398.64 253.54 o 0 5 3 8041.49 6806.07 455.45 o 2 5 3 3929.13 3770.74 212.85 o 4 5 3 620.38 465.41 35.97 o 6 5 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