#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/38/2013894.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_2013894_Fobs loop_ _publ_author_name 'Kemmitt, Tim' 'Gainsford, Graeme J.' 'Al-Salim, Najeh I.' _publ_section_title ; An oxo-bridged centrosymmetric tetranuclear titanium compound ; _journal_issue 2 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m42 _journal_page_last m43 _journal_volume 60 _journal_year 2004 _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 102.436 _cell_angle_gamma 90.000 _cell_length_a 9.2937 _cell_length_b 23.0584 _cell_length_c 13.5360 _exptl_crystal_F_000 1120.00 _reflns_d_resolution_high 0.7989 _[local]_cod_data_source_file ta1427Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' tk51 in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 294.15 _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 0 154.66 148.62 19.46 o 4 0 0 310.12 393.64 14.90 o 6 0 0 510.77 562.38 73.07 o 8 0 0 2361.94 2260.84 148.63 o 1 1 0 23572.01 24047.94 373.98 o 2 1 0 3322.14 3314.44 33.68 o 3 1 0 1140.74 1274.97 16.23 o 4 1 0 1.13 0.88 14.41 o 5 1 0 0.10 3.46 10.57 o 6 1 0 11.97 10.01 17.89 o 7 1 0 168.96 174.78 33.46 o 8 1 0 33.77 8.31 91.39 o 9 1 0 472.08 661.91 119.09 o 0 2 0 32532.78 33451.47 728.50 o 1 2 0 17241.84 17747.70 208.13 o 2 2 0 88.88 122.40 10.01 o 3 2 0 26.83 37.94 8.57 o 4 2 0 732.83 824.48 20.01 o 5 2 0 92.98 110.02 16.19 o 6 2 0 4191.28 4342.58 66.29 o 7 2 0 411.22 441.08 37.92 o 8 2 0 27.24 2.77 94.16 o 9 2 0 1462.05 1373.67 139.40 o 1 3 0 8846.85 9269.82 110.99 o 2 3 0 4660.78 4555.43 51.69 o 3 3 0 6925.84 7090.29 73.70 o 4 3 0 497.06 384.83 17.86 o 5 3 0 1540.39 1600.96 23.79 o 6 3 0 104.90 126.65 22.25 o 7 3 0 197.42 192.57 30.53 o 8 3 0 275.90 231.66 56.15 o 9 3 0 165.74 217.87 100.63 o 10 3 0 5.61 -37.85 105.24 o 0 4 0 1.09 7.92 10.83 o 1 4 0 1405.41 1383.15 20.31 o 2 4 0 9588.61 9620.08 98.56 o 3 4 0 416.70 477.59 14.09 o 4 4 0 3.05 6.30 13.18 o 5 4 0 248.41 252.88 14.40 o 6 4 0 4292.99 4385.24 74.80 o 7 4 0 60.60 64.66 38.64 o 8 4 0 760.71 848.89 50.92 o 9 4 0 2.80 132.94 112.63 o 10 4 0 957.72 878.86 142.17 o 1 5 0 5364.97 5403.55 60.94 o 2 5 0 285.33 334.66 14.22 o 3 5 0 1972.17 1626.53 22.84 o 4 5 0 130.74 153.39 14.21 o 5 5 0 6586.72 6648.85 69.20 o 6 5 0 25.32 -26.10 37.18 o 7 5 0 1407.35 1367.21 46.15 o 8 5 0 13.73 32.33 35.39 o 9 5 0 628.28 714.76 70.98 o 10 5 0 34.20 -54.47 123.70 o 11 5 0 119.66 279.72 149.55 o 0 6 0 5567.19 5571.03 79.06 o 1 6 0 2975.39 3091.29 39.81 o 2 6 0 2405.09 2320.81 31.99 o 3 6 0 461.11 446.73 15.81 o 4 6 0 2049.03 2121.92 30.40 o 5 6 0 197.28 278.90 20.47 o 6 6 0 6109.84 6206.43 113.78 o 7 6 0 995.27 1000.88 58.68 o 8 6 0 878.36 945.95 45.70 o 9 6 0 581.30 698.89 107.55 o 10 6 0 275.50 172.63 131.09 o 11 6 0 170.88 145.86 149.55 o 1 7 0 997.71 1021.95 21.32 o 2 7 0 30.50 6.76 14.27 o 3 7 0 1695.34 1899.80 26.51 o 4 7 0 836.32 892.47 23.85 o 5 7 0 2565.83 2498.17 39.84 o 6 7 0 1984.49 2068.47 59.79 o 7 7 0 1124.85 1165.76 46.81 o 8 7 0 284.08 361.46 44.92 o 9 7 0 708.59 761.01 70.32 o 10 7 0 38.03 70.36 73.47 o 0 8 0 2751.67 2642.34 58.21 o 1 8 0 7.32 80.20 16.01 o 2 8 0 1504.68 1742.36 34.37 o 3 8 0 293.85 286.66 17.58 o 4 8 0 1449.83 1616.67 36.20 o 5 8 0 481.79 598.58 24.00 o 6 8 0 1661.01 1753.43 51.09 o 7 8 0 1844.44 1757.14 64.09 o 8 8 0 2244.43 2273.13 65.01 o 9 8 0 506.64 508.44 70.02 o 10 8 0 79.59 2.23 77.94 o 1 9 0 152.91 86.22 14.98 o 2 9 0 732.63 695.47 22.09 o 3 9 0 8080.05 8203.87 93.83 o 4 9 0 403.79 430.07 21.77 o 5 9 0 29.69 78.31 21.61 o 6 9 0 312.35 303.94 35.24 o 7 9 0 2145.75 2340.08 152.84 o 8 9 0 11.16 -23.96 40.06 o 9 9 0 1025.44 1055.75 82.45 o 10 9 0 4.69 -33.72 106.63 o 0 10 0 10839.79 9635.88 134.75 o 1 10 0 8678.43 9025.52 97.95 o 2 10 0 126.45 89.57 18.42 o 3 10 0 1789.66 1935.13 33.20 o 4 10 0 1411.31 1543.72 32.79 o 5 10 0 58.62 83.05 22.49 o 6 10 0 743.89 751.36 42.19 o 7 10 0 736.01 702.36 40.42 o 8 10 0 2893.66 3119.38 79.41 o 9 10 0 5.67 22.92 68.28 o 10 10 0 0.03 46.13 72.31 o 1 11 0 3576.63 3351.58 43.41 o 2 11 0 1208.20 1204.05 28.35 o 3 11 0 2.81 11.50 21.41 o 4 11 0 1097.10 1157.94 29.55 o 5 11 0 245.34 237.58 24.44 o 6 11 0 0.85 -26.02 34.35 o 7 11 0 1800.85 1652.38 56.40 o 8 11 0 54.58 -57.56 57.56 o 9 11 0 238.94 255.37 51.73 o 10 11 0 168.41 247.47 100.63 o 0 12 0 253.27 202.11 26.43 o 1 12 0 14454.89 14734.02 148.07 o 2 12 0 5215.65 5198.85 66.84 o 3 12 0 820.05 919.25 27.42 o 4 12 0 362.67 385.91 24.35 o 5 12 0 6.68 -22.39 22.39 o 6 12 0 2433.81 2590.17 91.14 o 7 12 0 94.86 37.71 36.85 o 8 12 0 23.80 35.51 59.16 o 9 12 0 66.90 67.16 49.43 o 10 12 0 350.00 351.93 145.40 o 1 13 0 26.21 62.06 18.31 o 2 13 0 252.73 284.43 21.69 o 3 13 0 2696.03 2586.08 43.53 o 4 13 0 17.54 16.34 23.17 o 5 13 0 1476.20 1493.96 35.76 o 6 13 0 43.47 -1.71 35.96 o 7 13 0 418.68 405.25 43.52 o 8 13 0 136.48 144.35 46.06 o 9 13 0 88.01 116.39 57.70 o 0 14 0 1.40 36.39 28.07 o 1 14 0 730.45 731.91 25.97 o 2 14 0 5235.48 5076.63 70.60 o 3 14 0 2.14 -30.51 30.51 o 4 14 0 32.63 39.25 26.88 o 5 14 0 414.59 392.29 29.90 o 6 14 0 759.44 886.00 48.74 o 7 14 0 300.95 257.37 43.07 o 8 14 0 103.17 144.38 42.29 o 9 14 0 211.86 244.01 58.34 o 1 15 0 2879.06 2928.45 46.14 o 2 15 0 181.53 211.87 25.53 o 3 15 0 2170.87 2096.89 47.21 o 4 15 0 840.12 901.03 36.06 o 5 15 0 116.45 68.17 28.00 o 6 15 0 596.34 607.99 46.39 o 7 15 0 141.38 77.51 43.34 o 8 15 0 97.65 115.29 50.69 o 9 15 0 274.40 261.52 60.96 o 0 16 0 11534.13 11248.88 197.18 o 1 16 0 637.76 713.21 32.68 o 2 16 0 1523.93 1571.91 36.40 o 3 16 0 5.84 22.72 28.97 o 4 16 0 63.03 92.24 29.32 o 5 16 0 56.86 53.07 29.51 o 6 16 0 1.97 31.76 42.37 o 7 16 0 387.54 473.40 51.17 o 8 16 0 601.57 667.28 58.44 o 9 16 0 217.40 207.51 64.01 o 1 17 0 2374.13 2191.95 69.70 o 2 17 0 597.35 654.90 30.17 o 3 17 0 6.17 28.13 30.19 o 4 17 0 1038.55 1054.00 39.82 o 5 17 0 634.52 588.66 42.41 o 6 17 0 375.79 330.04 46.92 o 7 17 0 1256.22 1230.59 64.36 o 8 17 0 105.96 92.10 82.28 o 9 17 0 281.66 438.65 66.84 o 0 18 0 3804.01 3595.12 86.99 o 1 18 0 16.86 -16.04 27.80 o 2 18 0 1159.14 1099.87 37.28 o 3 18 0 485.98 428.46 34.91 o 4 18 0 19.25 11.96 31.46 o 5 18 0 1.79 -31.49 31.49 o 6 18 0 80.55 33.92 47.12 o 7 18 0 2.06 -50.63 50.63 o 8 18 0 949.65 1008.26 106.33 o 1 19 0 1742.01 1630.84 44.77 o 2 19 0 1191.08 1124.55 46.44 o 3 19 0 29.05 10.92 30.67 o 4 19 0 325.84 356.35 35.75 o 5 19 0 296.56 305.32 35.96 o 6 19 0 13.45 -48.64 48.64 o 7 19 0 411.34 400.76 58.48 o 8 19 0 15.61 87.72 55.33 o 0 20 0 203.43 214.70 75.29 o 1 20 0 90.67 76.03 31.56 o 2 20 0 122.71 79.31 37.33 o 3 20 0 45.59 61.86 37.13 o 4 20 0 1.09 0.49 34.21 o 5 20 0 7.43 -9.83 36.04 o 6 20 0 2.58 -37.11 51.65 o 7 20 0 177.60 117.61 54.97 o 8 20 0 777.49 760.70 69.36 o 1 21 0 13.26 12.96 33.31 o 2 21 0 477.14 504.09 41.81 o 3 21 0 1279.80 1261.61 51.30 o 4 21 0 702.12 829.12 48.27 o 5 21 0 534.67 549.46 42.13 o 6 21 0 42.68 57.97 74.89 o 7 21 0 177.85 261.45 60.53 o 0 22 0 30.84 -23.18 87.01 o 1 22 0 251.09 256.19 36.90 o 2 22 0 1230.60 1234.05 52.67 o 3 22 0 441.73 401.29 44.03 o 4 22 0 140.61 151.90 43.75 o 5 22 0 157.16 185.22 45.42 o 6 22 0 337.27 391.12 63.73 o 7 22 0 161.77 67.56 59.99 o 1 23 0 30.52 -2.79 40.04 o 2 23 0 193.33 227.20 43.56 o 3 23 0 284.18 323.75 45.61 o 4 23 0 55.46 85.05 44.21 o 5 23 0 599.69 687.52 50.33 o 6 23 0 65.61 38.59 101.66 o 0 24 0 53.52 27.03 56.35 o 1 24 0 384.86 324.85 54.77 o 2 24 0 857.93 865.38 52.81 o 3 24 0 4.02 -6.05 65.23 o 4 24 0 234.11 280.31 49.24 o 5 24 0 9.67 -37.20 48.66 o 6 24 0 376.41 443.12 168.94 o 1 25 0 127.92 160.14 49.06 o 2 25 0 359.68 371.25 50.72 o 3 25 0 67.46 69.79 47.68 o 4 25 0 40.80 36.57 62.60 o 5 25 0 11.21 17.31 50.45 o 0 26 0 413.49 545.52 65.23 o 1 26 0 430.47 454.30 54.38 o 2 26 0 0.17 25.35 49.99 o 3 26 0 21.38 92.07 50.69 o 4 26 0 14.97 -1.38 53.04 o 1 27 0 241.62 233.39 52.58 o 2 27 0 14.97 9.91 51.83 o 3 27 0 26.95 103.00 53.79 o 0 28 0 749.44 658.59 103.77 o 1 28 0 15.14 23.68 63.24 o 2 28 0 0.46 -35.95 55.50 o -9 0 1 1890.52 2157.44 156.02 o -7 0 1 1.79 -37.97 37.97 o -5 0 1 5.34 -8.20 25.92 o -3 0 1 112.00 120.94 37.85 o -1 0 1 86522.19 92316.83 2863.67 o 1 0 1 18742.10 19176.72 341.09 o 3 0 1 222.18 242.84 16.81 o 5 0 1 2807.87 2968.70 53.16 o 7 0 1 1999.43 1999.58 100.63 o -10 1 1 732.91 827.16 135.71 o -9 1 1 25.03 -72.93 100.63 o -8 1 1 19.04 2.41 62.21 o -7 1 1 661.98 680.02 22.86 o -6 1 1 543.11 585.92 43.57 o -5 1 1 140.04 119.55 15.14 o -4 1 1 4017.45 4291.68 65.39 o -3 1 1 71.34 62.08 12.63 o -2 1 1 3616.16 3567.72 59.17 o -1 1 1 581.56 567.68 12.45 o 0 1 1 22417.92 22195.40 305.66 o 1 1 1 2975.82 3126.62 37.27 o 2 1 1 3292.05 3241.09 39.85 o 3 1 1 852.31 813.56 15.46 o 4 1 1 101.46 152.77 15.54 o 5 1 1 314.79 294.21 15.79 o 6 1 1 4967.62 5100.10 109.07 o 7 1 1 218.48 204.15 43.55 o 8 1 1 364.94 285.43 51.17 o -10 2 1 369.81 392.35 125.55 o -9 2 1 134.30 333.26 111.70 o -8 2 1 1484.35 1501.10 68.78 o -7 2 1 109.32 92.14 24.86 o -6 2 1 915.69 1004.55 28.25 o -5 2 1 758.01 736.09 22.53 o -4 2 1 448.70 422.36 13.94 o -3 2 1 7143.90 7076.25 79.85 o -2 2 1 11790.59 11803.85 123.83 o -1 2 1 23591.80 23308.95 272.78 o 0 2 1 18547.27 18858.63 205.08 o 1 2 1 12.51 19.86 7.55 o 2 2 1 261.60 303.17 17.14 o 3 2 1 789.86 826.03 15.83 o 4 2 1 524.31 577.88 15.76 o 5 2 1 6131.76 6074.42 66.85 o 6 2 1 7.26 32.51 37.16 o 7 2 1 1085.07 1105.77 49.93 o 8 2 1 2741.33 2761.28 80.08 o -11 3 1 68.50 35.08 134.78 o -10 3 1 265.97 52.62 119.09 o -9 3 1 163.73 137.52 54.75 o -8 3 1 410.24 427.07 50.58 o -7 3 1 7.85 17.77 23.89 o -6 3 1 1329.79 1385.57 30.77 o -5 3 1 534.53 560.73 18.40 o -4 3 1 1092.10 1014.01 21.20 o -3 3 1 4859.13 4862.93 48.98 o -2 3 1 4554.81 4454.92 49.75 o -1 3 1 8.50 3.53 9.03 o 0 3 1 9184.21 9108.40 96.58 o 1 3 1 15536.61 15610.59 153.74 o 2 3 1 1202.69 1196.65 34.30 o 3 3 1 2304.20 2133.60 28.07 o 4 3 1 1514.97 1357.54 22.55 o 5 3 1 101.80 94.87 15.08 o 6 3 1 6686.50 6445.71 116.33 o 7 3 1 0.14 -41.71 46.53 o 8 3 1 27.43 39.76 44.97 o 9 3 1 4.25 2.77 106.16 o -11 4 1 740.46 563.13 150.48 o -10 4 1 78.19 -1.85 108.93 o -9 4 1 82.51 71.80 50.18 o -8 4 1 0.13 40.82 87.70 o -7 4 1 2315.10 2238.61 53.23 o -6 4 1 0.11 -19.84 19.84 o -5 4 1 179.65 167.38 12.63 o -4 4 1 1495.79 1523.73 22.00 o -3 4 1 16739.62 16206.06 162.35 o -2 4 1 9459.71 9889.45 106.41 o -1 4 1 2293.40 2359.60 29.76 o 0 4 1 19040.00 19231.54 191.43 o 1 4 1 3605.76 3590.08 40.18 o 2 4 1 25.85 48.28 13.43 o 3 4 1 2861.99 2829.92 35.14 o 4 4 1 458.69 495.60 17.78 o 5 4 1 6954.39 6765.38 74.54 o 6 4 1 195.61 230.33 53.43 o 7 4 1 446.47 452.40 38.20 o 8 4 1 52.09 112.03 44.14 o 9 4 1 1070.29 1172.42 139.40 o -11 5 1 31.16 -26.77 137.55 o -10 5 1 193.35 108.76 69.24 o -9 5 1 3.84 14.62 73.39 o -8 5 1 950.93 1073.63 67.96 o -7 5 1 986.12 998.63 38.09 o -6 5 1 3252.55 3103.26 52.87 o -5 5 1 403.58 389.96 14.83 o -4 5 1 2882.46 2657.02 33.38 o -3 5 1 0.25 21.50 12.11 o -2 5 1 475.65 518.04 17.08 o -1 5 1 29.30 37.07 13.28 o 0 5 1 22783.33 22330.78 222.34 o 1 5 1 432.26 489.49 21.71 o 2 5 1 4983.28 4536.80 50.55 o 3 5 1 333.68 341.08 13.74 o 4 5 1 7597.12 7123.13 73.88 o 5 5 1 408.39 420.20 21.30 o 6 5 1 572.05 590.36 33.80 o 7 5 1 101.05 181.42 34.51 o 8 5 1 123.91 147.32 47.70 o 9 5 1 65.10 -52.62 113.55 o 10 5 1 3.82 -56.31 125.55 o -11 6 1 394.53 367.42 135.71 o -10 6 1 450.98 379.45 107.09 o -9 6 1 564.94 531.79 76.62 o -8 6 1 514.28 556.08 96.93 o -7 6 1 670.46 667.19 36.38 o -6 6 1 569.78 511.56 37.31 o -5 6 1 0.25 -14.47 14.47 o -4 6 1 53.69 70.65 14.52 o -3 6 1 1694.77 1793.16 28.09 o -2 6 1 871.29 878.25 18.85 o -1 6 1 302.69 312.18 15.78 o 0 6 1 4310.90 4271.76 46.90 o 1 6 1 3492.96 3369.55 67.04 o 2 6 1 3919.53 4296.20 49.15 o 3 6 1 4586.06 4578.89 48.47 o 4 6 1 249.54 237.43 16.44 o 5 6 1 6435.78 6382.47 92.68 o 6 6 1 788.55 795.13 49.83 o 7 6 1 294.17 340.16 65.82 o 8 6 1 403.50 388.11 42.24 o 9 6 1 1.46 15.69 113.55 o 10 6 1 219.48 85.85 131.09 o -11 7 1 67.32 16.62 146.78 o -10 7 1 568.84 655.43 74.26 o -9 7 1 0.10 -5.10 62.81 o -8 7 1 207.60 222.76 35.53 o -7 7 1 182.14 153.59 31.88 o -6 7 1 126.44 140.33 30.91 o -5 7 1 4917.31 5028.69 65.01 o -4 7 1 9.28 16.29 15.04 o -3 7 1 4.97 55.02 14.95 o -2 7 1 1511.65 1332.58 23.74 o -1 7 1 955.72 1149.78 21.52 o 0 7 1 2843.12 2435.50 33.54 o 1 7 1 1712.46 1964.48 30.01 o 2 7 1 75.91 91.20 21.74 o 3 7 1 345.13 337.28 16.77 o 4 7 1 1048.31 974.61 20.37 o 5 7 1 1628.99 1684.69 36.01 o 6 7 1 1996.51 2080.55 57.81 o 7 7 1 49.36 73.20 36.15 o 8 7 1 877.00 889.49 64.75 o 9 7 1 0.16 -62.52 69.86 o 10 7 1 264.40 201.25 121.86 o -10 8 1 179.27 197.05 76.16 o -9 8 1 2971.28 3002.69 117.33 o -8 8 1 528.26 531.93 40.68 o -7 8 1 15.52 40.32 33.80 o -6 8 1 16.32 11.53 30.36 o -5 8 1 86.98 84.30 19.09 o -4 8 1 64.67 65.77 16.19 o -3 8 1 42.09 77.94 16.80 o -2 8 1 1303.48 1163.95 36.20 o -1 8 1 15238.97 14708.02 150.22 o 0 8 1 263.99 229.98 14.38 o 1 8 1 8.41 10.41 13.52 o 2 8 1 0.62 6.09 15.28 o 3 8 1 131.55 104.41 15.46 o 4 8 1 215.84 246.83 19.78 o 5 8 1 646.23 643.42 25.27 o 6 8 1 2244.36 2273.64 62.62 o 7 8 1 3793.97 3821.12 86.10 o 8 8 1 312.22 255.74 41.24 o 9 8 1 388.91 368.33 57.64 o 10 8 1 87.24 48.00 137.55 o -10 9 1 939.06 812.93 85.39 o -9 9 1 135.36 122.20 62.98 o -8 9 1 338.66 316.77 41.19 o -7 9 1 1036.68 974.03 64.63 o -6 9 1 458.10 453.93 37.44 o -5 9 1 214.01 212.81 21.48 o -4 9 1 2838.13 3084.26 52.39 o -3 9 1 668.30 683.71 21.34 o -2 9 1 2139.95 2069.47 33.59 o -1 9 1 9020.84 9133.99 93.48 o 0 9 1 26.56 19.96 14.06 o 1 9 1 806.61 901.94 20.84 o 2 9 1 2.36 22.17 16.60 o 3 9 1 28.23 44.72 16.69 o 4 9 1 274.28 321.85 21.63 o 5 9 1 30.63 53.59 21.73 o 6 9 1 2644.49 2664.86 126.36 o 7 9 1 145.63 124.54 41.14 o 8 9 1 225.70 219.16 41.61 o 9 9 1 95.90 92.04 49.17 o 10 9 1 355.80 110.78 139.40 o -10 10 1 1.07 -15.56 84.93 o -9 10 1 2299.60 2142.40 106.69 o -8 10 1 1.11 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