#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2013003.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_2013003_Fobs loop_ _publ_author_name 'Gainsford, Graeme J.' 'Al-Salim, Najeh' 'Kemmitt, Tim' _publ_section_title ; A novel titanium--\m-O--zirconium complex: bis(\m-methyliminodiethanolato-1\k^3^O,N,O';1:2\k^2^O)(methyliminodiethanolato-2\k^3^O,N,O')dipropanolato-1\kO,2\kO-titanium(IV)zirconium(IV) ; _journal_issue 10 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m509 _journal_page_last m510 _journal_volume 58 _journal_year 2002 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 116.002 _cell_angle_gamma 90.000 _cell_length_a 31.1719 _cell_length_b 10.4069 _cell_length_c 19.1161 _exptl_crystal_F_000 2560.00 _reflns_d_resolution_high 0.7985 _[local]_cod_data_source_file ta1389Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' nant in C2/c (final)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 652.30 _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+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -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 4 0 0 425491.38 500627.66 2521.54 o 6 0 0 1560.26 1748.76 165.74 o 8 0 0 1247.43 1486.42 196.22 o 10 0 0 56300.49 57604.25 477.31 o 12 0 0 182.93 128.84 119.62 o 14 0 0 13538.21 12480.68 516.14 o 16 0 0 3281.18 2916.79 209.31 o 18 0 0 5028.77 5228.69 351.42 o 20 0 0 2162.15 2401.07 302.56 o 22 0 0 7247.96 7751.12 579.58 o 24 0 0 6201.54 5824.91 1278.11 o 26 0 0 1.94 75.16 423.14 o 28 0 0 9873.80 9659.68 1006.51 o 30 0 0 916.21 880.95 781.49 o 32 0 0 3127.35 2934.90 1001.99 o 34 0 0 76.23 24.86 927.03 o 1 1 0 194538.81 181629.67 2275.59 o 3 1 0 168145.13 171826.97 1056.50 o 5 1 0 8288.25 6640.88 105.44 o 7 1 0 38813.16 36459.70 253.65 o 9 1 0 28634.43 28245.79 501.04 o 11 1 0 10708.44 9843.72 225.55 o 13 1 0 2250.82 2375.41 127.95 o 15 1 0 3582.46 3001.15 146.98 o 17 1 0 0.87 128.89 122.99 o 19 1 0 2231.49 2178.35 191.26 o 21 1 0 2565.01 2733.58 302.09 o 23 1 0 2761.99 2289.79 303.34 o 25 1 0 1948.98 1457.64 314.50 o 27 1 0 62.31 -93.51 314.48 o 29 1 0 850.19 586.65 546.27 o 31 1 0 168.33 -45.51 573.39 o 33 1 0 178.46 -603.55 603.55 o 0 2 0 546.49 217.84 63.86 o 2 2 0 51517.17 50268.86 454.34 o 4 2 0 4168.61 3847.57 187.86 o 6 2 0 4133.88 3866.13 119.36 o 8 2 0 12867.34 15601.28 227.40 o 10 2 0 14484.71 13770.33 198.36 o 12 2 0 473.66 194.67 91.54 o 14 2 0 5435.57 5934.23 205.74 o 16 2 0 11222.74 10381.19 251.36 o 18 2 0 26.04 14.99 155.29 o 20 2 0 13713.87 12515.93 456.32 o 22 2 0 296.53 413.81 256.35 o 24 2 0 18901.01 19006.72 588.09 o 26 2 0 1579.15 1764.37 338.55 o 28 2 0 5173.26 5492.38 677.32 o 30 2 0 2549.40 1551.31 573.65 o 32 2 0 699.70 684.57 567.07 o 34 2 0 3179.92 3025.05 777.59 o 1 3 0 1681.67 1626.79 79.27 o 3 3 0 26920.24 25385.14 339.57 o 5 3 0 84.90 44.85 65.54 o 7 3 0 50924.29 50658.10 406.28 o 9 3 0 15786.99 15454.15 212.81 o 11 3 0 22965.13 23005.85 323.34 o 13 3 0 24050.67 22753.94 360.84 o 15 3 0 7813.11 8009.35 233.86 o 17 3 0 22972.84 23410.40 504.45 o 19 3 0 156.17 277.57 216.86 o 21 3 0 15372.01 15535.08 503.47 o 23 3 0 5659.90 5496.60 394.37 o 25 3 0 10740.88 10845.30 542.69 o 27 3 0 12715.17 13434.72 1063.82 o 29 3 0 314.55 608.81 541.25 o 31 3 0 9284.93 9170.51 878.44 o 33 3 0 904.51 691.40 642.07 o 0 4 0 47.78 176.00 105.35 o 2 4 0 4032.84 4503.07 137.31 o 4 4 0 314.84 311.30 80.06 o 6 4 0 6768.88 7140.70 176.07 o 8 4 0 695.91 743.92 101.13 o 10 4 0 1141.47 958.03 120.14 o 12 4 0 3146.34 3001.90 177.36 o 14 4 0 11924.42 11215.03 345.19 o 16 4 0 302.58 150.74 159.44 o 18 4 0 10982.16 11391.61 439.99 o 20 4 0 849.66 603.93 278.95 o 22 4 0 271.14 323.00 255.31 o 24 4 0 4664.40 5004.16 407.35 o 26 4 0 206.25 345.04 397.11 o 28 4 0 2600.89 1987.75 638.37 o 30 4 0 1529.65 1473.25 715.82 o 32 4 0 193.37 24.94 613.79 o 1 5 0 16592.86 16368.90 319.34 o 3 5 0 3339.11 3751.22 157.20 o 5 5 0 108.91 117.41 96.04 o 7 5 0 11319.91 11369.59 239.09 o 9 5 0 13849.08 13768.98 263.54 o 11 5 0 1570.53 1503.32 137.79 o 13 5 0 3033.85 2741.52 197.25 o 15 5 0 855.59 800.76 226.37 o 17 5 0 5585.24 6826.18 407.53 o 19 5 0 2529.83 2143.16 290.67 o 21 5 0 2832.80 2345.96 337.12 o 23 5 0 4.03 -186.68 315.69 o 25 5 0 3136.13 3511.71 456.79 o 27 5 0 1030.61 1281.99 620.53 o 29 5 0 726.75 105.55 630.85 o 31 5 0 1242.86 1544.85 696.71 o 0 6 0 21805.13 22421.38 418.03 o 2 6 0 1112.39 1136.41 125.66 o 4 6 0 10527.75 10872.55 229.11 o 6 6 0 13476.70 13896.03 260.24 o 8 6 0 357.87 253.17 130.05 o 10 6 0 23127.36 22951.74 434.98 o 12 6 0 2909.75 2062.00 264.21 o 14 6 0 3948.58 4791.57 325.91 o 16 6 0 4520.40 3991.33 343.64 o 18 6 0 2679.34 2763.67 427.51 o 20 6 0 12372.93 12485.49 787.40 o 22 6 0 695.01 733.34 320.93 o 24 6 0 11727.33 11984.71 663.36 o 26 6 0 346.51 197.96 549.14 o 28 6 0 7218.71 6477.03 1315.31 o 30 6 0 1568.77 1863.64 764.23 o 1 7 0 869.08 598.27 205.24 o 3 7 0 532.26 452.00 198.43 o 5 7 0 9895.11 11320.17 522.35 o 7 7 0 241.61 363.27 205.77 o 9 7 0 6386.85 7649.65 370.56 o 11 7 0 589.14 390.37 237.88 o 13 7 0 17603.55 16716.96 519.99 o 15 7 0 2086.10 1525.73 305.73 o 17 7 0 2367.84 2493.67 325.88 o 19 7 0 986.15 1153.51 319.26 o 21 7 0 541.22 451.54 357.10 o 23 7 0 2713.19 4220.10 595.14 o 25 7 0 706.83 460.91 583.03 o 27 7 0 3526.77 3301.38 655.86 o 29 7 0 0.29 494.94 739.84 o 0 8 0 27667.13 27509.62 799.22 o 2 8 0 21.58 47.19 213.96 o 4 8 0 18943.10 19928.52 833.17 o 6 8 0 2.80 7.51 234.41 o 8 8 0 16277.48 16230.36 513.31 o 10 8 0 3747.77 2919.94 324.24 o 12 8 0 5604.60 5107.31 637.40 o 14 8 0 2859.64 3595.66 534.41 o 16 8 0 1816.89 1229.90 333.39 o 18 8 0 3776.73 3844.51 407.06 o 20 8 0 907.33 720.83 414.23 o 22 8 0 1586.32 1689.74 590.73 o 24 8 0 724.93 58.60 626.22 o 26 8 0 622.49 706.23 620.54 o 1 9 0 7621.96 7766.07 402.32 o 3 9 0 11682.44 11824.33 475.85 o 5 9 0 468.71 467.21 280.69 o 7 9 0 12675.41 12346.44 503.72 o 9 9 0 13.61 137.63 284.34 o 11 9 0 25947.35 25016.15 913.13 o 13 9 0 6791.35 6996.19 468.12 o 15 9 0 6566.63 7434.04 483.89 o 17 9 0 5556.51 5064.92 578.08 o 19 9 0 639.15 416.09 575.31 o 21 9 0 3515.60 2844.92 721.59 o 23 9 0 68.03 -355.84 557.00 o 25 9 0 2204.68 2096.37 820.76 o 0 10 0 1187.19 1461.06 425.49 o 2 10 0 0.36 -109.78 270.65 o 4 10 0 4385.86 4150.42 379.15 o 6 10 0 563.61 593.91 326.10 o 8 10 0 2305.09 3114.39 385.05 o 10 10 0 1088.30 1333.30 348.15 o 12 10 0 887.30 966.95 369.02 o 14 10 0 2722.27 2564.57 537.00 o 16 10 0 27.43 244.07 554.72 o 18 10 0 616.79 1256.18 634.18 o 20 10 0 74.04 22.32 575.90 o 22 10 0 81.12 165.41 701.31 o 1 11 0 440.53 236.29 322.86 o 3 11 0 1813.05 1394.15 370.02 o 5 11 0 655.06 356.67 363.34 o 7 11 0 617.34 914.68 387.01 o 9 11 0 1871.21 2452.44 544.53 o 11 11 0 704.22 663.42 578.33 o 13 11 0 2452.57 2373.42 684.89 o 15 11 0 313.87 172.27 589.69 o 17 11 0 2214.94 1866.61 731.49 o 0 12 0 3595.35 2963.49 962.96 o 2 12 0 240.60 -34.14 729.53 o 4 12 0 2289.60 1764.17 625.13 o 6 12 0 1710.13 1139.51 605.11 o 8 12 0 355.24 92.35 1264.49 o 10 12 0 2486.54 2455.01 1112.04 o 12 12 0 2.35 -273.49 1225.37 o -35 1 1 1581.21 1272.70 742.13 o -33 1 1 313.50 47.51 588.93 o -31 1 1 5974.10 5546.39 693.46 o -29 1 1 236.08 -58.76 327.98 o -27 1 1 8326.57 7304.80 452.75 o -25 1 1 1697.25 1490.20 311.33 o -23 1 1 2391.39 2367.22 302.45 o -21 1 1 1574.30 1749.81 252.18 o -19 1 1 7323.81 7843.91 319.51 o -17 1 1 7561.23 7452.62 242.07 o -15 1 1 64.67 300.34 104.96 o -13 1 1 12479.21 12622.40 222.89 o -11 1 1 11587.27 12182.16 218.15 o -9 1 1 8602.01 8370.79 195.67 o -7 1 1 9549.06 9657.61 244.39 o -5 1 1 1280.52 1372.62 68.14 o -3 1 1 158791.73 157478.38 1255.26 o -1 1 1 68252.97 79295.47 2119.00 o 1 1 1 86380.48 85876.71 504.44 o 3 1 1 89148.63 92630.82 412.46 o 5 1 1 9335.63 8840.06 340.34 o 7 1 1 92983.18 91694.65 926.14 o 9 1 1 112.40 170.86 70.04 o 11 1 1 77805.80 73175.49 614.93 o 13 1 1 9135.45 8896.35 205.48 o 15 1 1 7730.12 7213.89 216.02 o 17 1 1 13939.72 13203.07 311.09 o 19 1 1 1262.11 1222.15 182.02 o 21 1 1 20466.10 20239.40 1180.58 o 23 1 1 706.89 552.37 271.16 o 25 1 1 6675.30 6129.15 813.71 o 27 1 1 7509.28 8225.58 705.60 o 29 1 1 238.10 239.68 519.73 o 31 1 1 2864.02 2470.50 639.10 o 33 1 1 103.20 437.06 590.07 o -34 2 1 3872.07 3175.00 722.30 o -32 2 1 538.02 546.56 594.86 o -30 2 1 5989.82 6624.66 508.67 o -28 2 1 1242.85 1529.73 357.66 o -26 2 1 122.47 -55.01 306.34 o -24 2 1 385.50 503.18 299.48 o -22 2 1 1975.31 1801.65 281.31 o -20 2 1 3293.32 4253.31 306.89 o -18 2 1 1451.41 1560.65 154.09 o -16 2 1 7415.58 7529.12 196.44 o -14 2 1 20.06 -65.95 99.03 o -12 2 1 1443.40 2138.08 113.61 o -10 2 1 12269.97 12844.43 231.21 o -8 2 1 24845.65 24489.52 219.26 o -6 2 1 20.29 31.83 56.68 o -4 2 1 82720.71 86555.91 610.04 o -2 2 1 3992.50 5416.00 113.75 o 0 2 1 33656.18 29227.10 428.51 o 2 2 1 13584.37 13410.50 259.02 o 4 2 1 480.23 535.58 70.96 o 6 2 1 59998.17 57769.03 595.26 o 8 2 1 24577.88 22744.58 376.21 o 10 2 1 65577.89 65441.77 1445.23 o 12 2 1 7244.82 7092.25 190.27 o 14 2 1 15522.98 13060.27 246.88 o 16 2 1 1181.15 1389.58 173.17 o 18 2 1 28872.50 28540.37 590.19 o 20 2 1 4801.79 5040.13 501.80 o 22 2 1 11739.17 11168.11 488.92 o 24 2 1 7136.56 6338.87 661.00 o 26 2 1 614.66 407.54 487.13 o 28 2 1 3775.21 2612.58 569.10 o 30 2 1 13.02 48.97 587.31 o 32 2 1 1634.61 1391.84 683.22 o -33 3 1 747.13 432.18 694.91 o -31 3 1 3.42 -128.30 539.30 o -29 3 1 707.43 1310.26 404.60 o -27 3 1 1875.34 1518.53 350.07 o -25 3 1 2316.31 2414.08 352.72 o -23 3 1 4881.82 5421.80 497.66 o -21 3 1 2826.71 2950.83 309.51 o -19 3 1 47.78 -20.87 191.58 o -17 3 1 2169.56 2061.19 161.16 o -15 3 1 1196.47 1166.93 131.32 o -13 3 1 9595.31 10623.60 277.36 o -11 3 1 5838.50 6408.89 177.28 o -9 3 1 26831.83 28007.24 415.21 o -7 3 1 596.78 600.98 79.33 o -5 3 1 66800.33 65984.19 885.24 o -3 3 1 245.16 263.49 60.91 o -1 3 1 47483.96 48600.52 759.53 o 1 3 1 188.56 200.69 59.30 o 3 3 1 16899.89 15952.73 267.41 o 5 3 1 12380.13 13156.46 183.24 o 7 3 1 10163.00 9789.56 256.40 o 9 3 1 10153.95 11044.19 214.91 o 11 3 1 3898.55 4483.21 180.35 o 13 3 1 6136.30 6749.65 237.40 o 15 3 1 4094.28 4434.61 229.13 o 17 3 1 251.83 182.63 152.37 o 19 3 1 2300.06 1968.66 274.86 o 21 3 1 3164.87 3827.68 547.80 o 23 3 1 1609.43 1801.58 331.32 o 25 3 1 2296.49 2106.66 544.26 o 27 3 1 729.96 695.36 493.06 o 29 3 1 442.09 447.93 576.86 o 31 3 1 703.79 729.75 636.79 o 33 3 1 12.00 18.05 716.56 o -32 4 1 2921.54 2312.43 746.85 o -30 4 1 1709.45 2413.98 648.62 o -28 4 1 14760.14 15720.23 723.25 o -26 4 1 6.74 -81.83 310.82 o -24 4 1 20699.69 19646.63 621.07 o -22 4 1 2346.42 2077.50 283.16 o -20 4 1 18628.76 20578.91 543.08 o -18 4 1 29875.95 32803.62 1128.78 o -16 4 1 4123.07 3365.69 277.89 o -14 4 1 49685.97 49255.75 495.04 o -12 4 1 7211.87 7400.41 240.89 o -10 4 1 48962.95 47954.50 454.44 o -8 4 1 6719.77 7098.88 262.29 o -6 4 1 47103.05 46825.18 443.77 o -4 4 1 930.30 1181.40 91.14 o -2 4 1 42514.93 43569.99 642.48 o 0 4 1 1652.52 1572.51 94.45 o 2 4 1 4329.79 4802.11 159.69 o 4 4 1 4555.72 4798.27 167.54 o 6 4 1 620.59 1094.37 100.27 o 8 4 1 31974.77 30600.71 306.25 o 10 4 1 26191.66 26162.29 421.49 o 12 4 1 349.79 218.15 122.53 o 14 4 1 14997.40 14131.57 327.96 o 16 4 1 4762.10 4742.26 250.20 o 18 4 1 3832.84 3762.68 316.06 o 20 4 1 2830.58 3157.54 332.84 o 22 4 1 26.48 348.70 293.29 o 24 4 1 1203.96 794.07 522.31 o 26 4 1 821.55 563.13 549.45 o 28 4 1 3538.46 3808.86 711.82 o 30 4 1 2801.81 3062.43 675.07 o 32 4 1 3376.22 3309.58 794.14 o -31 5 1 5232.27 5110.71 819.31 o -29 5 1 1587.21 1740.92 650.42 o -27 5 1 10263.24 10604.35 587.45 o -25 5 1 5137.59 6087.04 420.45 o -23 5 1 5855.46 6071.58 614.17 o -21 5 1 9658.44 10052.12 644.08 o -19 5 1 260.76 25.81 233.76 o -17 5 1 28009.94 28098.64 599.66 o -15 5 1 6827.02 6403.74 348.55 o -13 5 1 24911.11 25510.21 341.29 o -11 5 1 4001.64 4641.24 188.93 o -9 5 1 19740.75 17782.67 268.89 o -7 5 1 16715.54 16514.98 261.26 o -5 5 1 25895.09 24595.37 282.99 o -3 5 1 17006.14 15420.72 230.34 o -1 5 1 10784.51 10704.96 200.30 o 1 5 1 3704.27 3654.42 147.51 o 3 5 1 1677.16 1657.78 115.57 o 5 5 1 8983.42 8807.10 206.90 o 7 5 1 5639.77 6836.34 205.33 o 9 5 1 1163.21 1295.45 132.12 o 11 5 1 4.90 -132.46 142.98 o 13 5 1 593.25 634.84 160.19 o 15 5 1 401.40 392.66 173.39 o 17 5 1 2413.75 2361.67 289.63 o 19 5 1 111.43 86.38 260.31 o 21 5 1 2343.04 2990.05 360.16 o 23 5 1 3235.94 3457.55 765.76 o 25 5 1 1481.87 1729.36 574.24 o 27 5 1 4911.02 4377.06 755.22 o 29 5 1 332.66 380.93 673.09 o 31 5 1 6419.52 6964.58 871.80 o -30 6 1 106.48 481.12 676.47 o -28 6 1 774.03 1074.50 611.98 o -26 6 1 162.52 679.47 402.29 o -24 6 1 212.45 33.77 336.23 o -22 6 1 2.39 -35.52 301.80 o -20 6 1 885.23 971.80 304.28 o -18 6 1 0.50 -33.81 258.11 o -16 6 1 2949.21 2702.32 310.08 o -14 6 1 654.14 504.05 239.12 o -12 6 1 5140.13 4161.73 293.08 o -10 6 1 1699.15 1528.89 184.25 o -8 6 1 5670.02 5397.76 200.40 o -6 6 1 6679.81 6340.52 210.26 o -4 6 1 5873.12 5610.57 200.10 o -2 6 1 3261.66 3268.78 165.41 o 0 6 1 695.70 561.70 113.42 o 2 6 1 197.68 263.06 112.45 o 4 6 1 1233.82 935.50 125.26 o 6 6 1 6101.24 6117.63 283.70 o 8 6 1 2824.72 2910.67 190.35 o 10 6 1 5280.57 5416.37 313.50 o 12 6 1 4860.29 5228.64 396.12 o 14 6 1 1683.05 2157.70 276.45 o 16 6 1 2.90 -97.08 263.35 o 18 6 1 1508.22 958.56 298.07 o 20 6 1 694.61 712.82 324.37 o 22 6 1 1402.55 1302.41 499.78 o 24 6 1 396.50 383.99 551.08 o 26 6 1 1111.73 1056.86 548.33 o 28 6 1 39.77 110.51 642.98 o 30 6 1 573.40 165.98 710.32 o -29 7 1 20.84 1.23 733.47 o -27 7 1 1720.49 1933.44 703.69 o -25 7 1 1315.34 795.64 475.87 o -23 7 1 3212.79 2322.07 393.18 o -21 7 1 9987.53 10071.67 689.72 o -19 7 1 2147.33 2733.67 376.41 o -17 7 1 4412.43 5275.27 381.11 o -15 7 1 444.52 419.14 268.43 o -13 7 1 12.60 -163.61 228.98 o -11 7 1 9970.14 10554.23 722.39 o -9 7 1 787.78 921.43 235.03 o -7 7 1 13910.77 13384.30 405.72 o -5 7 1 9300.57 9156.40 374.35 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39.07 426.23 o -25 1 23 4688.83 4964.11 446.02 o -23 1 23 1201.95 1400.48 333.96 o -21 1 23 5839.12 5795.95 448.47 o -19 1 23 103.90 24.11 243.46 o -17 1 23 5314.13 4713.00 336.86 o -9 1 23 650.68 515.92 193.19 o -24 2 23 7239.74 7585.64 557.40 o -22 2 23 1545.06 1146.64 334.77 o -20 2 23 3801.03 3815.19 346.55 o -18 2 23 2622.49 2622.27 294.21 o -16 2 23 726.58 562.03 239.82 o -14 2 23 3261.89 3101.10 239.04 o -12 2 23 2.56 61.39 200.35 o -10 2 23 2858.79 2388.05 243.14 o -21 3 23 458.48 457.46 332.76 o -19 3 23 4.41 46.47 312.25 o -17 3 23 82.08 101.20 283.29 o -15 3 23 157.04 189.52 263.66 o -13 3 23 252.97 322.01 252.61 o -11 3 23 141.84 142.07 305.46 o