#------------------------------------------------------------------------------ #$Date: 2016-04-02 21:19:38 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180778 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/09/2010906.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_2010906_Fobs loop_ _publ_author_name 'Ellis, Dianne D.' 'Spek, Anthony L.' _publ_section_title ; [\h^5^,\s-3,3-Dimethyl-1-(2,3,4,5-tetramethylcyclopentadienyl)but-1-en-2-amino](\h^5^-pentamethylcyclopentadienyl)titanium ; _journal_issue 5 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 558 _journal_page_last 559 _journal_volume 56 _journal_year 2000 _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 106.590 _cell_angle_gamma 90.000 _cell_length_a 14.5180 _cell_length_b 13.7010 _cell_length_c 23.9240 _exptl_crystal_F_000 1736.00 _reflns_d_resolution_high 0.8409 _cod_data_source_file fg1577Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' S251A - SHELXL in C2/c [Cp*{C5Me4CH=C(tBu)NH}Ti]' _shelx_refln_list_code 4 _shelx_f_calc_maximum 617.47 _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 2 0 0 381268.25 394545.38 5725.13 o 4 0 0 21040.00 22161.06 354.49 o 6 0 0 11153.59 10374.02 475.85 o 8 0 0 2820.78 2616.56 122.69 o 10 0 0 99.80 210.43 273.59 o 12 0 0 1981.42 1789.79 145.23 o 14 0 0 2340.80 2087.52 162.59 o 16 0 0 67.96 -122.51 161.79 o 1 1 0 2218.62 2677.52 54.20 o 3 1 0 561.89 530.06 93.68 o 5 1 0 14546.99 15382.89 152.80 o 7 1 0 671.77 1200.43 96.32 o 9 1 0 574.49 1059.82 249.10 o 11 1 0 805.63 929.14 249.10 o 13 1 0 2423.79 2550.42 159.56 o 15 1 0 1251.94 1663.11 158.70 o 0 2 0 38504.09 42464.77 215.04 o 2 2 0 50553.64 52604.09 539.73 o 4 2 0 35541.96 37018.34 207.00 o 6 2 0 1307.84 1386.68 91.84 o 8 2 0 5303.54 5276.95 548.24 o 10 2 0 2289.62 2054.59 127.94 o 12 2 0 6606.11 5639.26 699.41 o 14 2 0 389.15 613.00 155.42 o 16 2 0 280.19 131.65 211.84 o 1 3 0 154.39 121.43 69.99 o 3 3 0 17630.57 17353.79 331.07 o 5 3 0 10307.84 11199.74 275.72 o 7 3 0 565.64 553.71 204.39 o 9 3 0 1917.39 1813.38 145.84 o 11 3 0 95.02 285.54 133.07 o 13 3 0 150.88 43.51 266.14 o 15 3 0 125.60 43.51 185.23 o 0 4 0 9859.69 11309.74 178.84 o 2 4 0 3520.62 3818.64 100.87 o 4 4 0 8333.04 8971.01 583.37 o 6 4 0 518.22 427.76 91.84 o 8 4 0 71.44 36.34 162.88 o 10 4 0 86.82 187.14 149.04 o 12 4 0 226.83 386.25 220.36 o 14 4 0 37.94 342.26 162.88 o 16 4 0 87.31 17.38 157.32 o 1 5 0 464.69 563.68 82.04 o 3 5 0 771.85 818.61 228.88 o 5 5 0 5663.01 6228.25 371.53 o 7 5 0 15681.78 17004.87 203.99 o 9 5 0 534.28 765.88 118.91 o 11 5 0 921.56 801.63 133.23 o 13 5 0 251.42 1.34 210.78 o 15 5 0 127.32 -32.11 233.14 o 0 6 0 5.04 266.14 121.36 o 2 6 0 2328.24 1931.34 99.23 o 4 6 0 1084.93 989.16 97.10 o 6 6 0 1124.45 1217.06 162.88 o 8 6 0 7.12 -82.52 112.64 o 10 6 0 506.60 286.19 128.66 o 12 6 0 9.21 -28.69 131.67 o 14 6 0 174.93 193.93 175.65 o 1 7 0 5.25 93.51 86.56 o 3 7 0 8292.93 7899.76 879.32 o 5 7 0 7886.43 8023.40 620.63 o 7 7 0 947.74 1105.67 127.94 o 9 7 0 4259.91 4582.57 163.34 o 11 7 0 4259.23 4279.42 174.62 o 13 7 0 2319.94 2319.80 170.87 o 0 8 0 5107.59 4824.53 178.84 o 2 8 0 3803.82 3586.34 124.20 o 4 8 0 2370.49 2176.33 244.85 o 6 8 0 256.23 222.38 176.71 o 8 8 0 2.11 -131.67 131.67 o 10 8 0 72.40 54.84 139.46 o 12 8 0 4.91 286.59 139.91 o 14 8 0 1434.94 1551.64 171.55 o 1 9 0 832.55 972.47 125.62 o 3 9 0 475.34 672.63 151.17 o 5 9 0 953.39 931.11 120.44 o 7 9 0 5972.13 6078.24 573.79 o 9 9 0 7072.81 7500.41 366.20 o 11 9 0 6888.95 6812.68 206.24 o 13 9 0 4865.02 4721.49 209.98 o 0 10 0 428.98 255.49 176.71 o 2 10 0 91.93 158.96 111.38 o 4 10 0 3296.69 3012.41 155.42 o 6 10 0 4643.92 4206.48 365.14 o 8 10 0 2351.61 2077.14 164.60 o 10 10 0 614.17 721.07 161.71 o 12 10 0 350.77 416.33 170.63 o 1 11 0 1.83 77.26 122.69 o 3 11 0 17.54 -10.47 124.85 o 5 11 0 4317.89 4021.85 463.08 o 7 11 0 3998.48 3497.39 420.50 o 9 11 0 858.21 896.46 148.29 o 11 11 0 2.36 201.71 160.90 o 0 12 0 751.17 440.72 195.88 o 2 12 0 16.27 64.73 123.42 o 4 12 0 652.98 589.60 136.24 o 6 12 0 409.36 362.95 190.55 o 8 12 0 115.80 -9.44 155.42 o 10 12 0 978.53 798.10 243.78 o 1 13 0 4.61 10.33 157.55 o 3 13 0 78.37 236.03 131.57 o 5 13 0 740.88 971.95 333.20 o 7 13 0 11.52 6.39 236.33 o 9 13 0 150.21 214.70 256.56 o 0 14 0 37.85 232.07 195.88 o 2 14 0 1178.97 1190.37 149.79 o 4 14 0 2378.17 2566.91 170.12 o 6 14 0 780.64 684.94 160.08 o 8 14 0 178.26 32.16 316.17 o 1 15 0 1238.05 1159.83 160.90 o 3 15 0 911.60 1061.06 160.33 o 5 15 0 83.52 272.44 152.80 o 0 16 0 2630.88 2925.37 268.27 o 2 16 0 3126.92 3409.27 191.18 o -15 1 1 556.62 416.41 155.04 o -13 1 1 401.89 413.01 150.10 o -11 1 1 999.52 1046.65 125.54 o -9 1 1 21.94 36.19 100.87 o -7 1 1 335.84 447.82 88.79 o -5 1 1 25723.63 26723.69 726.02 o -3 1 1 335.32 320.86 69.25 o -1 1 1 13590.84 15058.89 492.89 o 1 1 1 24659.50 25104.59 856.96 o 3 1 1 1585.86 1519.10 308.72 o 5 1 1 12348.63 10976.85 1291.30 o 7 1 1 169.96 252.59 87.28 o 9 1 1 1146.22 1128.92 112.15 o 11 1 1 10683.58 9679.16 224.62 o 13 1 1 2571.75 1967.98 152.80 o 15 1 1 120.97 54.34 147.52 o -16 2 1 13.22 208.40 153.36 o -14 2 1 11.51 96.51 131.72 o -12 2 1 5294.01 4978.09 171.61 o -10 2 1 8122.50 7219.57 650.44 o -8 2 1 1065.79 1063.64 116.04 o -6 2 1 723.34 452.60 84.97 o -4 2 1 280.21 196.71 80.53 o -2 2 1 20969.04 21561.01 405.59 o 0 2 1 8420.60 9325.66 116.04 o 2 2 1 774.89 694.94 129.87 o 4 2 1 5875.31 5657.30 945.32 o 6 2 1 2387.01 2502.61 458.82 o 8 2 1 201.88 137.63 96.21 o 10 2 1 906.79 899.91 121.19 o 12 2 1 523.15 591.33 131.57 o 14 2 1 223.73 224.18 137.70 o 16 2 1 2258.58 2746.68 178.28 o -15 3 1 1973.75 2303.65 337.46 o -13 3 1 1632.78 1762.69 149.79 o -11 3 1 638.12 798.48 124.71 o -9 3 1 749.32 373.96 112.09 o -7 3 1 2185.01 2836.67 259.75 o -5 3 1 1057.87 1279.72 91.07 o -3 3 1 19.73 99.99 79.75 o -1 3 1 9540.89 9965.57 109.90 o 1 3 1 8175.32 9085.31 107.64 o 3 3 1 50342.05 50954.87 234.84 o 5 3 1 32169.68 32922.28 1011.32 o 7 3 1 20418.70 19887.33 2122.71 o 9 3 1 10975.03 9384.02 1390.30 o 11 3 1 5824.81 4913.72 421.56 o 13 3 1 1822.36 1457.58 149.79 o 15 3 1 286.93 412.66 152.76 o -16 4 1 36.67 133.21 154.04 o -14 4 1 121.29 186.50 205.46 o -12 4 1 26.74 -53.00 128.66 o -10 4 1 1611.51 1520.32 130.06 o -8 4 1 18240.44 17457.68 1508.46 o -6 4 1 11724.61 12677.20 163.34 o -4 4 1 4640.24 4158.47 106.86 o -2 4 1 19562.88 19324.05 158.06 o 0 4 1 4884.51 4774.36 102.34 o 2 4 1 4088.08 3700.38 100.87 o 4 4 1 2397.47 2757.00 100.11 o 6 4 1 2203.64 2722.94 195.88 o 8 4 1 6435.38 5592.28 579.11 o 10 4 1 1231.42 1073.97 286.36 o 12 4 1 1469.86 1226.06 238.46 o 14 4 1 1811.92 1599.33 155.77 o -15 5 1 2999.94 3125.52 188.83 o -13 5 1 3647.17 3870.97 172.37 o -11 5 1 361.46 546.09 128.71 o -9 5 1 467.09 458.33 160.75 o -7 5 1 3857.08 4552.94 130.17 o -5 5 1 6337.00 7176.34 135.47 o -3 5 1 382.77 376.85 83.46 o -1 5 1 9404.94 9341.44 130.94 o 1 5 1 562.56 434.94 91.55 o 3 5 1 3746.34 3634.87 373.66 o 5 5 1 4337.27 4332.71 238.46 o 7 5 1 16247.04 17032.05 354.49 o 9 5 1 82.54 94.50 116.49 o 11 5 1 84.45 80.13 125.54 o 13 5 1 2814.35 2613.61 549.31 o 15 5 1 110.63 200.50 156.55 o -14 6 1 604.10 855.97 151.16 o -12 6 1 983.55 983.36 253.36 o -10 6 1 620.85 811.70 127.97 o -8 6 1 4149.94 3972.67 155.42 o -6 6 1 16932.78 16822.93 505.66 o -4 6 1 14292.79 15563.46 176.12 o -2 6 1 5411.60 6137.69 124.20 o 0 6 1 7381.04 8524.52 281.04 o 2 6 1 7742.43 8472.59 273.59 o 4 6 1 5935.03 6562.80 133.23 o 6 6 1 1742.27 2293.23 191.62 o 8 6 1 1005.89 786.81 126.35 o 10 6 1 2077.58 1806.22 144.50 o 12 6 1 2975.50 2727.49 326.82 o 14 6 1 860.78 792.68 156.55 o -15 7 1 82.82 1.80 159.39 o -13 7 1 847.98 820.37 151.25 o -11 7 1 648.52 513.30 133.23 o -9 7 1 1832.28 1881.37 141.42 o -7 7 1 2921.18 3206.98 182.04 o -5 7 1 2942.59 3510.31 123.42 o -3 7 1 475.72 663.87 202.26 o -1 7 1 14645.69 16647.57 179.86 o 1 7 1 108.88 232.07 85.81 o 3 7 1 10.19 8.92 100.07 o 5 7 1 3327.08 3657.78 267.20 o 7 7 1 3485.29 3587.24 146.01 o 9 7 1 40.59 117.72 125.70 o 11 7 1 103.24 46.54 130.22 o 13 7 1 242.89 151.67 188.42 o -14 8 1 269.60 282.10 156.57 o -12 8 1 581.40 912.06 276.78 o -10 8 1 4749.77 4728.74 180.97 o -8 8 1 338.93 285.30 130.98 o -6 8 1 2378.06 2759.15 132.48 o -4 8 1 960.58 1167.65 110.65 o -2 8 1 2178.14 2442.79 114.39 o 0 8 1 95.47 291.69 91.84 o 2 8 1 912.88 1025.73 105.26 o 4 8 1 623.95 616.45 108.95 o 6 8 1 225.94 284.91 114.30 o 8 8 1 5092.44 5586.07 405.59 o 10 8 1 1669.69 1900.93 200.13 o 12 8 1 1519.46 1513.35 157.19 o 14 8 1 1.33 -146.72 169.26 o -13 9 1 540.05 338.22 161.79 o -11 9 1 4496.95 5069.35 189.67 o -9 9 1 563.26 585.13 133.96 o -7 9 1 633.76 633.69 131.72 o -5 9 1 107.54 137.96 115.16 o -3 9 1 215.29 372.49 107.57 o -1 9 1 1127.11 959.77 138.39 o 1 9 1 470.85 777.22 229.94 o 3 9 1 189.55 209.02 109.78 o 5 9 1 4.98 -32.77 174.59 o 7 9 1 17.83 44.94 124.14 o 9 9 1 2186.16 2173.06 155.04 o 11 9 1 1826.73 1736.34 212.91 o 13 9 1 631.45 402.10 171.39 o -12 10 1 1163.04 1385.53 166.31 o -10 10 1 3840.00 3800.66 177.65 o -8 10 1 9164.45 8731.71 378.98 o -6 10 1 10602.77 10230.32 207.61 o -4 10 1 1425.17 1393.43 133.18 o -2 10 1 317.25 303.74 190.55 o 0 10 1 1492.53 1293.78 125.54 o 2 10 1 297.48 284.15 117.17 o 4 10 1 30.56 49.13 118.91 o 6 10 1 587.48 658.46 165.00 o 8 10 1 203.98 -11.36 134.58 o 10 10 1 1569.56 1768.69 222.49 o 12 10 1 3090.11 2825.24 222.49 o -11 11 1 852.95 993.05 166.35 o -9 11 1 146.94 64.35 154.31 o -7 11 1 890.40 1119.53 143.00 o -5 11 1 0.03 133.69 121.92 o -3 11 1 1.26 -160.75 160.75 o -1 11 1 338.17 256.59 127.15 o 1 11 1 6207.68 6704.50 180.58 o 3 11 1 2072.10 2039.12 142.26 o 5 11 1 7593.40 7801.93 192.69 o 7 11 1 9393.71 9607.63 236.33 o 9 11 1 7788.97 7670.28 426.88 o 11 11 1 1542.59 1495.33 170.63 o -10 12 1 4657.32 4401.43 201.74 o -8 12 1 8240.30 7863.94 831.41 o -6 12 1 10187.17 9925.04 276.78 o -4 12 1 10844.13 11071.91 225.82 o -2 12 1 7772.72 7975.80 194.19 o 0 12 1 2934.11 3165.74 151.30 o 2 12 1 60.66 -129.45 129.45 o 4 12 1 27.58 -35.95 129.37 o 6 12 1 1640.46 1631.76 150.10 o 8 12 1 102.20 254.50 188.42 o 10 12 1 20.04 318.26 153.21 o -9 13 1 945.69 893.09 167.09 o -7 13 1 24.12 4.89 142.81 o -5 13 1 365.07 440.80 139.20 o -3 13 1 19.18 26.77 131.57 o -1 13 1 505.41 587.46 133.89 o 1 13 1 2281.42 2572.68 160.20 o 3 13 1 2458.55 2727.98 159.91 o 5 13 1 1664.34 1536.91 158.57 o 7 13 1 712.27 953.18 155.77 o 9 13 1 3000.52 2852.78 365.14 o -8 14 1 538.11 809.79 303.40 o -6 14 1 823.06 616.46 161.84 o -4 14 1 1598.05 1516.84 162.07 o -2 14 1 1240.26 1406.23 154.87 o 0 14 1 3721.72 3529.85 223.55 o 2 14 1 351.93 536.53 141.52 o 4 14 1 0.49 185.11 140.03 o 6 14 1 42.50 157.55 149.04 o 8 14 1 1093.91 1092.12 166.78 o -5 15 1 40.43 -160.29 160.29 o -3 15 1 126.70 -90.22 241.65 o -1 15 1 11.22 -149.79 149.79 o 1 15 1 416.41 97.34 157.55 o 3 15 1 1278.53 1076.67 244.85 o 5 15 1 2924.51 2700.60 281.04 o -2 16 1 2939.73 2648.27 190.41 o 0 16 1 1690.55 1743.60 272.52 o 2 16 1 155.88 -119.49 303.40 o -16 0 2 432.37 312.98 162.59 o -14 0 2 2585.06 3034.84 167.82 o -12 0 2 1833.27 1970.09 145.23 o -10 0 2 294.65 356.04 109.78 o -8 0 2 1279.49 2214.28 147.97 o -6 0 2 4690.17 6493.77 330.01 o -4 0 2 3077.68 3320.49 182.04 o -2 0 2 13035.33 14346.42 118.16 o 0 0 2 78.37 320.74 38.37 o 2 0 2 42101.54 39457.48 402.40 o 4 0 2 42854.16 47194.96 1423.30 o 6 0 2 19398.18 20006.21 270.39 o 8 0 2 350.28 451.45 113.91 o 10 0 2 14641.03 14495.98 1476.53 o 12 0 2 9174.91 9100.20 670.66 o 14 0 2 4953.61 5425.42 282.10 o 16 0 2 750.25 837.78 172.43 o -15 1 2 2973.79 3189.80 207.59 o -13 1 2 473.04 461.58 131.72 o -11 1 2 36.19 57.05 132.00 o -9 1 2 3221.55 3469.20 145.84 o -7 1 2 4265.10 4305.81 113.60 o -5 1 2 1541.24 1269.18 87.98 o -3 1 2 2459.20 2788.24 80.53 o -1 1 2 73345.85 85422.64 751.57 o 1 1 2 106196.08 105297.84 9578.79 o 3 1 2 39610.27 34130.43 4847.95 o 5 1 2 41544.90 35516.35 4594.58 o 7 1 2 5970.70 5643.75 413.04 o 9 1 2 6831.22 6550.69 404.53 o 11 1 2 35.70 161.89 384.30 o 13 1 2 23.96 46.30 130.56 o 15 1 2 2.35 94.56 145.82 o -16 2 2 173.35 -61.74 158.08 o -14 2 2 125.78 212.23 134.74 o -12 2 2 1252.97 987.38 137.00 o -10 2 2 4302.76 4638.93 185.23 o -8 2 2 6496.37 7024.50 139.99 o -6 2 2 2421.23 2115.15 96.89 o -4 2 2 25.76 123.07 79.62 o -2 2 2 341.67 130.37 68.49 o 0 2 2 3300.77 3666.57 75.23 o 2 2 2 16659.10 14703.47 556.76 o 4 2 2 19020.22 17679.65 1676.66 o 6 2 2 23903.89 22667.23 2492.10 o 8 2 2 7259.59 6468.06 653.63 o 10 2 2 5035.03 4604.19 731.34 o 12 2 2 373.08 494.35 131.21 o 14 2 2 219.02 280.51 143.68 o 16 2 2 126.86 147.45 157.88 o -15 3 2 87.56 -6.32 151.97 o -13 3 2 402.89 401.65 165.00 o -11 3 2 3781.08 3484.72 331.07 o -9 3 2 612.17 888.97 183.10 o -7 3 2 319.50 389.70 94.70 o -5 3 2 4553.31 4593.65 253.36 o -3 3 2 9825.41 9699.96 123.42 o -1 3 2 17956.64 19426.57 587.63 o 1 3 2 596.55 761.87 77.43 o 3 3 2 10451.19 10605.18 612.11 o 5 3 2 19522.44 18458.35 1395.62 o 7 3 2 2406.42 2441.24 291.69 o 9 3 2 171.53 153.63 113.94 o 11 3 2 42.35 -106.11 182.04 o 13 3 2 0.40 15.33 135.27 o 15 3 2 214.95 212.33 149.74 o -16 4 2 11.08 -116.94 156.22 o -14 4 2 185.49 308.59 139.25 o -12 4 2 1595.63 1934.49 136.78 o -10 4 2 111.09 -9.78 236.33 o -8 4 2 207.38 484.30 98.60 o -6 4 2 156.77 199.65 86.48 o -4 4 2 192.69 142.96 82.04 o -2 4 2 10331.91 11851.21 133.18 o 0 4 2 13645.48 14931.29 141.42 o 2 4 2 9111.34 8785.23 839.93 o 4 4 2 179.32 198.81 184.17 o 6 4 2 1722.55 1891.19 103.85 o 8 4 2 381.94 383.70 109.62 o 10 4 2 702.31 482.06 129.37 o 12 4 2 531.54 520.78 138.28 o 14 4 2 28.25 -29.80 284.23 o -15 5 2 68.23 217.00 151.30 o -13 5 2 2329.74 2162.74 534.40 o -11 5 2 2920.45 2459.65 149.04 o -9 5 2 920.78 742.29 118.91 o -7 5 2 1648.61 1573.91 107.57 o -5 5 2 6560.41 7159.08 132.48 o -3 5 2 1650.58 1479.74 94.01 o -1 5 2 5984.10 7389.74 172.46 o 1 5 2 1323.56 1628.67 244.85 o 3 5 2 2170.32 1992.91 207.59 o 5 5 2 9.99 -2.72 88.67 o 7 5 2 206.44 162.17 103.75 o 9 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