#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/49/2204986.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_2204986_Fobs loop_ _publ_author_name 'Erben, Milan' 'C\'isa\N)-[(tert-Butylamido)dimethylsilyl]cyclopentadienyl}dichlorotitanium(IV) ; _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m50 _journal_page_last m51 _journal_volume 61 _journal_year 2005 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 73.882 _cell_angle_beta 89.372 _cell_angle_gamma 62.465 _cell_length_a 8.2900 _cell_length_b 8.3810 _cell_length_c 12.7950 _exptl_crystal_F_000 324.00 _reflns_d_resolution_high 0.7701 _[local]_cod_data_source_file ya6226Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ?' _shelx_refln_list_code 4 _shelx_f_calc_maximum 83.48 _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 2 0 0 2.51 1.93 0.18 o 3 0 0 9.72 9.34 0.35 o 4 0 0 1609.44 1695.85 21.94 o 5 0 0 31.38 32.90 0.77 o 6 0 0 84.11 79.33 1.34 o 7 0 0 152.54 156.30 2.84 o 8 0 0 17.98 19.33 1.10 o 9 0 0 6.51 5.94 1.12 o -8 1 0 7.40 8.50 1.21 o -7 1 0 17.94 14.08 0.98 o -6 1 0 4.16 5.81 0.52 o -5 1 0 2.83 1.96 0.31 o -4 1 0 2296.60 2216.94 24.71 o -3 1 0 1.67 5.74 0.53 o -2 1 0 168.27 163.51 1.97 o 0 1 0 110.14 108.55 1.45 o 2 1 0 769.10 734.19 10.39 o 3 1 0 1543.08 1514.27 19.48 o 4 1 0 55.80 38.63 0.91 o 5 1 0 965.14 944.49 12.52 o 6 1 0 630.32 623.47 8.75 o 7 1 0 47.33 46.22 1.14 o 8 1 0 73.35 64.99 1.78 o 9 1 0 91.19 92.75 2.74 o -8 2 0 68.35 58.18 2.52 o -7 2 0 70.43 66.52 2.33 o -6 2 0 13.12 9.02 0.74 o -5 2 0 569.87 581.89 7.59 o -4 2 0 68.19 63.45 0.93 o -3 2 0 1901.91 1902.42 19.98 o -2 2 0 135.54 100.12 1.53 o -1 2 0 1304.99 1141.92 11.37 o 0 2 0 1638.11 1721.13 18.97 o 1 2 0 1416.16 1404.73 15.65 o 2 2 0 2577.72 2723.72 42.53 o 3 2 0 996.73 907.28 11.76 o 4 2 0 1147.40 1087.66 15.39 o 5 2 0 48.22 48.43 2.97 o 6 2 0 5.71 4.42 1.10 o 7 2 0 22.69 26.51 1.11 o 8 2 0 0.06 0.13 0.88 o 9 2 0 369.12 360.51 7.00 o 10 2 0 82.59 82.37 5.95 o -7 3 0 47.26 47.52 2.23 o -6 3 0 34.33 29.27 1.52 o -5 3 0 28.45 24.25 1.49 o -4 3 0 494.71 518.84 6.77 o -3 3 0 6.93 6.81 0.33 o -2 3 0 86.28 115.97 1.51 o -1 3 0 3558.12 3516.65 44.32 o 0 3 0 6180.98 6093.90 133.24 o 1 3 0 543.91 574.87 6.62 o 2 3 0 2442.07 2601.88 33.00 o 3 3 0 1194.74 1310.44 21.11 o 4 3 0 1415.76 1450.62 23.16 o 5 3 0 24.30 26.93 0.86 o 6 3 0 7.47 12.79 0.54 o 7 3 0 156.37 147.13 2.93 o 8 3 0 469.49 491.59 9.82 o 9 3 0 58.18 57.72 2.22 o 10 3 0 118.38 116.37 3.39 o -6 4 0 0.79 -0.44 0.96 o -5 4 0 12.06 8.53 0.92 o -4 4 0 278.03 273.48 4.25 o -3 4 0 218.40 226.99 3.41 o -2 4 0 1.44 3.03 0.28 o -1 4 0 579.32 546.96 7.33 o 0 4 0 343.15 311.47 3.65 o 1 4 0 3642.37 3710.36 43.78 o 2 4 0 1493.65 1544.98 17.11 o 3 4 0 436.63 469.65 6.29 o 4 4 0 1533.31 1608.92 22.49 o 5 4 0 422.09 457.69 6.87 o 6 4 0 358.34 366.94 5.70 o 7 4 0 59.35 56.30 1.58 o 8 4 0 11.46 11.30 0.86 o 9 4 0 0.43 0.36 1.78 o 10 4 0 46.85 43.16 2.13 o -5 5 0 227.57 236.71 6.81 o -4 5 0 12.15 11.01 1.07 o -3 5 0 555.20 588.32 9.41 o -2 5 0 226.39 225.36 3.15 o -1 5 0 180.26 181.78 2.19 o 0 5 0 7.92 10.64 0.46 o 1 5 0 4.97 2.48 0.47 o 2 5 0 111.08 107.30 2.88 o 3 5 0 1183.85 1189.48 15.32 o 4 5 0 2126.26 2272.49 30.03 o 5 5 0 184.82 176.10 2.67 o 6 5 0 307.67 311.14 5.07 o 7 5 0 2.26 2.53 1.07 o 8 5 0 25.32 18.92 1.45 o 9 5 0 239.81 268.79 7.41 o 10 5 0 3.73 5.52 1.09 o -4 6 0 85.78 84.03 4.90 o -3 6 0 2.52 2.09 0.85 o -2 6 0 236.41 262.43 4.95 o -1 6 0 933.75 960.29 11.92 o 0 6 0 984.39 961.55 10.64 o 1 6 0 244.49 242.92 3.33 o 2 6 0 340.91 347.06 7.91 o 3 6 0 8.55 11.59 0.50 o 4 6 0 587.09 589.93 8.13 o 5 6 0 111.74 98.53 2.00 o 6 6 0 2.09 1.62 0.50 o 7 6 0 21.73 22.51 0.80 o 8 6 0 199.47 192.43 5.87 o 9 6 0 2.28 2.13 1.13 o 10 6 0 234.12 226.63 8.44 o -3 7 0 9.09 8.60 3.03 o -2 7 0 57.68 54.34 2.74 o -1 7 0 1.23 1.71 0.71 o 0 7 0 1172.69 1220.11 17.90 o 1 7 0 1243.62 1235.58 15.70 o 2 7 0 340.90 373.94 5.42 o 3 7 0 3.54 2.18 0.95 o 4 7 0 372.23 398.40 6.20 o 5 7 0 209.46 213.20 3.64 o 6 7 0 115.43 120.79 2.37 o 7 7 0 2.93 3.63 0.90 o 8 7 0 19.18 17.78 1.51 o 9 7 0 0.09 -1.47 1.54 o 10 7 0 58.48 48.37 2.83 o -2 8 0 113.01 96.79 3.59 o -1 8 0 123.59 122.90 4.50 o 0 8 0 1.30 0.53 0.77 o 1 8 0 103.85 103.81 2.08 o 2 8 0 148.74 148.85 2.85 o 3 8 0 996.17 1077.08 18.11 o 4 8 0 341.81 342.57 5.94 o 5 8 0 220.19 217.51 3.94 o 6 8 0 61.81 60.88 2.12 o 7 8 0 0.45 0.53 1.11 o 8 8 0 142.03 144.20 4.78 o 9 8 0 170.65 170.22 6.60 o 10 8 0 26.55 24.85 2.66 o 0 9 0 203.19 210.28 6.23 o 1 9 0 12.48 12.46 1.38 o 2 9 0 1.83 1.41 0.71 o 3 9 0 6.32 7.13 1.34 o 4 9 0 78.35 77.89 4.17 o 5 9 0 55.35 53.90 3.88 o 6 9 0 42.65 48.68 2.37 o 7 9 0 52.25 58.63 3.16 o 8 9 0 143.39 161.29 6.06 o 9 9 0 130.12 130.73 6.69 o 3 10 0 71.04 65.30 4.95 o 4 10 0 148.23 132.83 8.18 o 5 10 0 7.79 6.23 1.88 o 6 10 0 8.55 8.94 2.45 o 7 10 0 37.28 39.78 3.60 o -7 -10 1 64.62 72.10 5.43 o -6 -10 1 118.85 110.74 6.88 o -5 -10 1 191.15 175.59 10.51 o -4 -10 1 34.87 27.13 2.90 o -3 -10 1 2.69 1.35 1.65 o -8 -9 1 91.50 87.65 4.14 o -7 -9 1 6.69 11.01 2.83 o -6 -9 1 216.37 237.10 8.10 o -5 -9 1 88.24 84.28 4.34 o -4 -9 1 0.40 2.03 1.21 o -3 -9 1 47.52 48.56 3.39 o -2 -9 1 170.39 157.92 4.09 o -1 -9 1 0.38 -0.15 0.64 o -9 -8 1 5.28 2.79 1.36 o -8 -8 1 152.77 157.72 5.93 o -7 -8 1 221.48 222.56 6.52 o -6 -8 1 262.75 247.24 6.96 o -5 -8 1 321.23 329.40 5.89 o -4 -8 1 305.04 313.40 6.02 o -3 -8 1 109.87 101.78 2.16 o -2 -8 1 3.54 4.19 0.75 o -1 -8 1 79.42 74.49 1.76 o 0 -8 1 11.71 14.32 1.23 o 1 -8 1 118.11 112.27 3.71 o -10 -7 1 140.53 136.99 5.92 o -9 -7 1 44.16 47.43 2.88 o -8 -7 1 186.43 184.34 6.52 o -7 -7 1 23.71 21.92 1.75 o -6 -7 1 943.94 992.36 14.43 o -5 -7 1 365.03 383.04 7.88 o -4 -7 1 91.70 88.35 1.82 o -3 -7 1 168.70 182.51 2.92 o -2 -7 1 304.14 305.45 4.32 o -1 -7 1 50.95 44.96 0.88 o 0 -7 1 546.57 568.77 8.93 o 1 -7 1 63.89 64.07 1.50 o 2 -7 1 90.58 94.22 3.12 o 3 -7 1 85.80 76.30 2.84 o -10 -6 1 186.42 180.25 5.80 o -9 -6 1 453.59 476.99 13.22 o -8 -6 1 3.60 4.58 1.06 o -7 -6 1 21.36 23.65 2.27 o -6 -6 1 165.01 169.38 2.99 o -5 -6 1 1048.62 1111.53 19.03 o -4 -6 1 90.91 83.28 1.48 o -3 -6 1 87.98 95.09 1.63 o -2 -6 1 346.13 320.08 3.96 o -1 -6 1 513.35 504.37 6.18 o 0 -6 1 1.39 2.47 0.32 o 1 -6 1 79.20 74.56 1.30 o 2 -6 1 150.59 153.47 5.06 o 3 -6 1 54.51 58.19 2.01 o 4 -6 1 239.72 243.52 10.73 o -10 -5 1 70.87 63.45 2.68 o -9 -5 1 148.05 145.34 3.85 o -8 -5 1 83.57 84.64 3.03 o -7 -5 1 626.60 621.47 12.27 o -6 -5 1 632.26 667.19 11.41 o -5 -5 1 1223.79 1290.29 15.84 o -4 -5 1 209.03 191.74 2.79 o -3 -5 1 322.94 368.25 5.00 o -2 -5 1 25.87 27.79 0.67 o -1 -5 1 19.67 16.97 0.72 o 0 -5 1 117.97 121.81 1.46 o 1 -5 1 650.81 672.44 9.20 o 2 -5 1 19.16 23.69 0.81 o 3 -5 1 152.08 165.84 3.29 o 4 -5 1 355.88 368.06 11.28 o 5 -5 1 130.43 140.94 8.09 o -10 -4 1 27.75 28.27 1.84 o -9 -4 1 143.77 143.54 3.70 o -8 -4 1 307.18 306.99 8.10 o -7 -4 1 4.36 6.75 1.65 o -6 -4 1 1155.14 1171.67 17.21 o -5 -4 1 261.81 263.12 5.43 o -4 -4 1 2361.85 2565.09 35.63 o -3 -4 1 1008.20 1130.58 14.60 o -2 -4 1 1689.76 1718.99 24.63 o -1 -4 1 197.60 209.80 2.57 o 0 -4 1 2555.33 2576.34 25.41 o 1 -4 1 209.99 201.97 2.37 o 2 -4 1 195.49 188.58 2.29 o 3 -4 1 56.16 58.21 1.13 o 4 -4 1 386.25 411.97 7.38 o 5 -4 1 74.99 76.20 2.37 o 6 -4 1 0.08 0.71 0.92 o -10 -3 1 199.95 207.23 5.38 o -9 -3 1 269.22 266.18 6.56 o -8 -3 1 248.71 243.16 5.42 o -7 -3 1 217.66 216.47 4.91 o -6 -3 1 408.25 416.04 6.55 o -5 -3 1 968.23 944.44 13.39 o -4 -3 1 59.80 71.27 1.30 o -3 -3 1 341.78 396.72 6.57 o -2 -3 1 121.38 133.56 1.93 o -1 -3 1 2224.01 2273.89 25.11 o 0 -3 1 184.93 202.94 2.78 o 1 -3 1 1158.15 1126.27 11.27 o 2 -3 1 0.20 0.71 0.27 o 3 -3 1 22.52 31.73 1.02 o 4 -3 1 1144.17 1171.87 14.95 o 5 -3 1 1061.11 1100.14 18.38 o 6 -3 1 6.11 4.66 0.97 o 7 -3 1 10.10 11.96 1.45 o -10 -2 1 3.40 3.94 1.06 o -9 -2 1 415.01 424.81 9.49 o -8 -2 1 814.16 828.88 16.40 o -7 -2 1 335.71 341.36 6.07 o -6 -2 1 100.69 110.03 2.55 o -5 -2 1 1324.73 1231.08 19.74 o -4 -2 1 984.39 996.36 14.19 o -3 -2 1 300.47 331.58 4.93 o -1 -2 1 1422.74 1459.57 16.12 o 0 -2 1 554.16 599.90 6.77 o 1 -2 1 905.47 971.92 9.22 o 2 -2 1 50.51 66.64 0.84 o 3 -2 1 287.40 249.27 2.87 o 4 -2 1 253.59 244.41 2.91 o 5 -2 1 656.78 629.35 11.19 o 6 -2 1 671.08 689.45 10.97 o 7 -2 1 306.06 306.55 7.71 o 8 -2 1 26.48 25.66 1.73 o -9 -1 1 55.33 47.79 1.87 o -8 -1 1 214.86 223.11 4.60 o -7 -1 1 153.81 155.62 2.88 o -6 -1 1 818.37 795.29 9.96 o -5 -1 1 161.67 149.07 3.22 o -4 -1 1 1139.80 1131.49 14.85 o -3 -1 1 228.36 228.92 3.44 o -2 -1 1 57.25 67.06 1.07 o -1 -1 1 681.88 687.49 10.78 o 1 -1 1 202.89 242.58 2.71 o 2 -1 1 3100.91 3217.72 37.62 o 3 -1 1 238.73 234.46 2.64 o 4 -1 1 1258.47 1235.68 14.81 o 5 -1 1 361.56 339.27 4.05 o 6 -1 1 75.10 69.29 4.44 o 7 -1 1 11.61 15.21 1.27 o 8 -1 1 594.39 630.37 16.49 o -9 0 1 122.15 124.39 4.10 o -8 0 1 62.85 68.15 1.95 o -7 0 1 121.16 120.16 5.29 o -6 0 1 211.95 223.07 3.69 o -5 0 1 340.97 342.66 5.81 o -4 0 1 0.00 0.08 0.39 o -3 0 1 86.04 93.27 1.62 o -2 0 1 62.06 58.01 0.99 o -1 0 1 2213.68 2177.50 33.47 o 2 0 1 2.17 3.39 0.16 o 3 0 1 665.16 660.49 7.91 o 4 0 1 2564.79 2560.08 30.42 o 5 0 1 917.50 927.99 11.37 o 6 0 1 12.99 10.62 0.54 o 7 0 1 87.53 67.47 3.01 o 8 0 1 10.19 7.43 1.09 o 9 0 1 166.86 180.00 5.62 o -8 1 1 343.16 398.23 10.43 o -7 1 1 155.63 147.57 2.84 o -6 1 1 138.76 123.56 2.19 o -5 1 1 1598.72 1612.30 21.05 o -4 1 1 320.70 343.98 4.68 o -3 1 1 2.92 1.25 0.24 o -2 1 1 3549.94 3649.18 45.99 o -1 1 1 16.98 25.27 0.47 o 0 1 1 2687.78 2551.91 77.79 o 1 1 1 89.21 80.25 2.38 o 2 1 1 53.55 49.00 0.84 o 3 1 1 1645.34 1592.23 20.37 o 4 1 1 98.21 105.43 1.62 o 5 1 1 1713.44 1705.52 23.99 o 6 1 1 512.44 497.04 7.15 o 7 1 1 34.43 36.24 1.00 o 8 1 1 1.82 1.46 0.69 o 9 1 1 132.03 113.21 3.67 o -8 2 1 28.49 26.36 1.46 o -7 2 1 214.15 203.77 5.03 o -6 2 1 706.98 716.51 11.09 o -5 2 1 56.95 56.68 1.89 o -4 2 1 652.15 664.43 7.21 o -3 2 1 154.35 147.98 2.96 o -2 2 1 8.34 10.24 0.34 o -1 2 1 252.52 216.81 2.56 o 0 2 1 517.61 461.01 5.19 o 1 2 1 605.59 604.01 7.33 o 2 2 1 312.72 315.14 5.25 o 3 2 1 432.18 435.26 6.36 o 4 2 1 3065.68 2994.26 41.63 o 5 2 1 55.89 60.23 1.17 o 6 2 1 34.60 35.17 1.68 o 7 2 1 277.50 282.46 5.08 o 8 2 1 1170.66 1187.57 20.04 o 9 2 1 85.15 87.68 5.26 o 10 2 1 50.11 50.87 2.25 o -7 3 1 44.13 42.57 2.05 o -6 3 1 187.18 179.08 4.63 o -5 3 1 267.29 270.40 4.23 o -4 3 1 0.41 1.20 0.33 o -3 3 1 2.17 1.84 0.27 o -2 3 1 389.93 377.93 4.49 o -1 3 1 540.31 508.71 5.74 o 0 3 1 2048.55 2002.42 21.99 o 1 3 1 1.89 7.54 1.14 o 2 3 1 4.99 6.93 0.49 o 3 3 1 970.62 1013.91 22.96 o 4 3 1 3739.05 3870.32 60.16 o 5 3 1 208.75 216.21 8.12 o 6 3 1 86.90 86.09 1.67 o 7 3 1 27.25 25.82 0.94 o 8 3 1 40.45 41.98 1.50 o 9 3 1 428.06 430.32 7.86 o 10 3 1 67.47 68.35 2.75 o -6 4 1 172.83 175.98 5.33 o -5 4 1 573.60 624.64 16.45 o -4 4 1 40.25 41.38 1.01 o -3 4 1 133.49 147.67 2.19 o -2 4 1 0.05 0.09 0.29 o -1 4 1 95.46 115.79 1.47 o 0 4 1 54.20 63.62 1.00 o 1 4 1 64.45 86.78 1.27 o 2 4 1 166.50 163.13 2.01 o 3 4 1 2156.73 2185.06 27.81 o 4 4 1 196.64 174.95 2.78 o 5 4 1 3284.16 3326.73 51.84 o 6 4 1 339.62 357.53 5.63 o 7 4 1 63.21 60.82 1.52 o 8 4 1 5.30 4.35 0.81 o 9 4 1 22.90 27.06 1.85 o 10 4 1 12.25 11.72 1.36 o -5 5 1 16.79 13.54 1.30 o -4 5 1 448.82 469.09 11.35 o -3 5 1 198.42 195.83 3.46 o -2 5 1 102.01 96.57 1.51 o -1 5 1 181.50 170.55 2.99 o 0 5 1 90.69 81.87 1.20 o 1 5 1 878.62 869.14 10.83 o 2 5 1 60.72 68.95 1.25 o 3 5 1 699.09 697.17 10.86 o 4 5 1 1032.48 1010.74 13.33 o 5 5 1 53.40 56.93 1.18 o 6 5 1 321.35 318.99 5.14 o 7 5 1 1364.12 1413.61 26.48 o 8 5 1 742.62 772.05 15.32 o 9 5 1 7.36 4.41 0.74 o 10 5 1 74.13 76.48 3.66 o -4 6 1 41.64 41.76 1.92 o -3 6 1 1.10 2.02 1.01 o -2 6 1 487.40 498.76 7.69 o -1 6 1 0.13 0.31 0.34 o 0 6 1 367.54 374.81 4.66 o 1 6 1 11.56 7.97 0.35 o 2 6 1 371.72 382.08 4.88 o 3 6 1 413.28 436.89 8.31 o 4 6 1 795.05 860.47 11.56 o 5 6 1 102.49 103.89 1.90 o 6 6 1 67.49 68.58 1.51 o 7 6 1 98.95 99.57 2.11 o 8 6 1 370.36 376.63 8.24 o 9 6 1 223.40 236.82 8.89 o 10 6 1 9.50 5.67 1.45 o -3 7 1 56.29 47.11 2.06 o -2 7 1 71.12 72.51 2.32 o -1 7 1 142.51 150.22 3.13 o 0 7 1 52.04 51.04 1.09 o 1 7 1 166.59 170.21 2.56 o 2 7 1 236.21 225.77 5.04 o 3 7 1 276.00 304.10 4.48 o 4 7 1 611.88 631.93 9.66 o 5 7 1 889.40 928.28 14.20 o 6 7 1 246.63 268.47 5.13 o 7 7 1 42.65 39.86 1.15 o 8 7 1 4.64 4.51 2.32 o 9 7 1 20.03 22.44 2.09 o 10 7 1 1.33 0.76 1.50 o -2 8 1 25.44 19.25 2.52 o -1 8 1 52.55 43.41 1.91 o 0 8 1 0.20 -0.10 0.38 o 1 8 1 48.78 51.97 1.72 o 2 8 1 10.89 8.54 0.53 o 3 8 1 139.79 140.12 2.44 o 4 8 1 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