#------------------------------------------------------------------------------ #$Date: 2016-04-03 05:04:48 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181220 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/99/2229958.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_2229958_Fobs loop_ _publ_author_name 'Guan, Shengzhou' 'Nie, Wanli' 'Borzov, Maxim V.' _publ_section_title ; Trichlorido(tetrahydrofuran){(1,2,3,3a,7a-\h)-1-[2-(1-trimethylsilyl-1H-imidazol-2-yl-\kN^3^)-1-methylpropyl]indenyl}zirconium(IV) ; _journal_coeditor_code DN2668 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m540 _journal_page_last m541 _journal_volume 67 _journal_year 2011 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 102.720 _cell_angle_beta 101.416 _cell_angle_gamma 110.456 _cell_length_a 10.6274 _cell_length_b 10.9496 _cell_length_c 13.1397 _exptl_crystal_F_000 596.00 _reflns_d_resolution_high 0.8256 _cod_data_source_file dn2668Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' Z in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 175.32 _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 1 0 0 6640.03 7033.21 177.20 o 2 0 0 2820.93 2856.05 76.72 o 3 0 0 156.05 181.20 17.75 o 4 0 0 4047.21 4205.50 75.29 o 5 0 0 1942.81 1966.63 41.79 o 6 0 0 657.41 693.62 23.76 o 7 0 0 139.76 125.38 14.03 o 8 0 0 314.16 346.09 21.18 o 9 0 0 1335.13 1260.42 36.93 o 10 0 0 33.81 16.32 13.45 o 11 0 0 0.19 0.29 13.17 o -11 1 0 63.64 63.26 16.32 o -10 1 0 401.01 401.63 24.33 o -9 1 0 2.36 5.44 12.60 o -8 1 0 1508.50 1342.00 36.36 o -7 1 0 1273.88 1286.47 57.25 o -6 1 0 1186.39 1224.35 50.38 o -5 1 0 1014.91 1051.16 41.22 o -4 1 0 382.32 293.99 21.18 o -3 1 0 4579.27 4846.15 127.10 o -2 1 0 165.33 161.17 10.31 o -1 1 0 5039.95 5255.51 132.25 o 0 1 0 4887.68 5028.79 127.39 o 1 1 0 8083.35 8681.23 217.27 o 2 1 0 11571.62 11334.32 188.08 o 3 1 0 1721.76 1798.59 35.78 o 4 1 0 157.66 193.23 11.74 o 5 1 0 439.75 452.01 17.75 o 6 1 0 784.12 812.99 26.62 o 7 1 0 18.74 27.20 13.45 o 8 1 0 88.62 106.78 15.46 o 9 1 0 164.51 193.23 17.75 o 10 1 0 248.86 255.63 20.90 o 11 1 0 14.96 0.00 34.92 o -12 2 0 6.40 8.87 13.45 o -11 2 0 0.34 19.75 14.31 o -10 2 0 4.78 0.00 12.02 o -9 2 0 522.77 525.01 40.94 o -8 2 0 43.23 77.29 26.62 o -7 2 0 513.78 471.48 36.07 o -6 2 0 2306.61 2463.30 77.86 o -5 2 0 673.27 672.43 30.34 o -4 2 0 130.01 125.96 12.88 o -3 2 0 2843.27 2894.98 79.01 o -2 2 0 17.02 9.45 4.01 o -1 2 0 42.99 38.07 3.44 o 0 2 0 6280.09 6414.02 107.64 o 1 2 0 2250.06 2319.88 42.08 o 2 2 0 10309.07 10744.90 179.20 o 3 2 0 8508.69 8374.93 141.99 o 4 2 0 907.69 874.25 23.76 o 5 2 0 475.85 510.69 20.04 o 6 2 0 307.85 350.39 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1745.35 34.35 o -2 4 0 967.05 922.05 20.90 o -1 4 0 672.67 728.83 18.03 o 0 4 0 4846.30 4871.35 85.31 o 1 4 0 430.87 470.62 14.89 o 2 4 0 3676.63 3524.19 64.98 o 3 4 0 1194.68 1287.90 30.63 o 4 4 0 286.19 281.11 16.89 o 5 4 0 397.19 440.85 21.47 o 6 4 0 472.70 465.46 23.47 o 7 4 0 166.19 193.80 26.34 o 8 4 0 32.40 57.83 23.47 o 9 4 0 46.88 38.07 24.62 o -12 5 0 58.62 60.40 30.92 o -11 5 0 3.96 0.00 22.33 o -10 5 0 26.22 11.45 23.19 o -9 5 0 10.55 0.00 19.18 o -8 5 0 1454.84 1301.64 54.68 o -7 5 0 13.28 10.59 16.32 o -6 5 0 1090.19 1038.28 42.08 o -5 5 0 639.52 609.17 18.89 o -4 5 0 5221.53 5362.86 94.75 o -3 5 0 13.95 22.04 5.44 o -2 5 0 2225.50 2314.44 44.66 o -1 5 0 1520.30 1463.09 31.20 o 0 5 0 3946.18 3958.45 72.42 o 1 5 0 6102.65 6291.50 111.07 o 2 5 0 23.18 36.64 8.30 o 3 5 0 192.55 174.62 13.74 o 4 5 0 544.58 557.07 22.04 o 5 5 0 1806.61 1803.17 42.94 o 6 5 0 434.61 388.46 30.92 o 7 5 0 108.66 72.14 24.05 o 8 5 0 147.79 173.76 28.63 o -12 6 0 102.82 111.36 30.34 o -11 6 0 185.00 141.70 29.49 o -10 6 0 4.99 0.00 22.61 o -9 6 0 8.08 14.89 20.61 o -8 6 0 235.47 224.14 27.48 o -7 6 0 2627.30 2560.63 83.02 o -6 6 0 385.11 353.54 28.05 o -5 6 0 21.70 14.03 7.16 o -4 6 0 349.20 330.35 12.31 o -3 6 0 2181.51 2126.65 42.94 o -2 6 0 3820.13 3954.16 72.71 o -1 6 0 104.60 87.60 8.59 o 0 6 0 281.61 296.00 14.60 o 1 6 0 1849.72 1865.87 41.22 o 2 6 0 3393.27 3321.23 65.55 o 3 6 0 1058.22 1007.93 29.20 o 4 6 0 780.76 687.32 40.36 o 5 6 0 5.56 0.00 20.04 o 6 6 0 349.54 366.42 33.21 o 7 6 0 72.20 77.86 24.90 o -12 7 0 117.40 79.01 30.92 o -11 7 0 26.23 59.54 47.52 o -10 7 0 19.20 13.17 22.33 o -9 7 0 6.46 0.00 16.32 o -8 7 0 571.32 547.05 35.78 o -7 7 0 4.33 8.59 17.75 o -6 7 0 61.57 47.23 10.31 o -5 7 0 503.41 499.53 19.47 o -4 7 0 254.59 251.05 14.60 o -3 7 0 70.77 73.86 9.45 o -2 7 0 367.38 348.10 16.32 o -1 7 0 11.40 10.02 8.30 o 0 7 0 219.09 213.27 15.17 o 1 7 0 555.57 486.93 20.90 o 2 7 0 527.35 467.18 22.04 o 3 7 0 1293.60 1263.28 52.96 o 4 7 0 455.38 401.34 35.21 o 5 7 0 6.32 36.93 22.04 o 6 7 0 3.40 4.01 22.04 o -11 8 0 26.30 1.72 22.04 o -10 8 0 3.14 10.59 22.33 o -9 8 0 36.29 28.63 18.89 o -8 8 0 296.97 263.65 29.77 o -7 8 0 208.39 208.40 15.46 o -6 8 0 121.61 138.84 13.45 o -5 8 0 937.56 855.93 26.05 o -4 8 0 1054.73 1067.19 28.91 o -3 8 0 834.43 842.19 26.05 o -2 8 0 496.94 477.49 20.90 o -1 8 0 59.17 41.79 11.16 o 0 8 0 251.74 262.79 20.32 o 1 8 0 1188.18 1131.60 60.12 o 2 8 0 1138.31 1185.42 62.12 o 3 8 0 83.80 57.54 22.61 o 4 8 0 283.83 282.83 30.92 o 5 8 0 254.38 287.69 32.06 o -11 9 0 91.76 91.60 26.34 o -10 9 0 41.44 38.07 23.76 o -9 9 0 79.19 44.66 22.04 o -8 9 0 27.86 38.36 18.03 o -7 9 0 0.20 0.00 8.87 o -6 9 0 1643.62 1605.37 40.08 o -5 9 0 999.02 945.81 30.06 o -4 9 0 4.63 11.45 9.73 o -3 9 0 265.59 281.40 18.03 o -2 9 0 1501.74 1536.66 41.51 o -1 9 0 117.58 123.95 16.60 o 0 9 0 97.66 72.71 34.07 o 1 9 0 158.80 169.47 39.79 o 2 9 0 0.08 1.15 19.75 o 3 9 0 516.74 492.66 38.07 o 4 9 0 176.92 246.47 30.92 o -11 10 0 56.91 52.39 24.62 o -10 10 0 0.13 0.00 19.75 o -9 10 0 0.66 4.58 17.46 o -8 10 0 59.08 42.37 13.17 o -7 10 0 150.05 145.71 14.60 o -6 10 0 22.93 24.90 10.59 o -5 10 0 97.85 91.60 10.59 o -4 10 0 62.01 77.00 12.02 o -3 10 0 416.82 402.20 22.90 o -2 10 0 156.83 121.66 34.35 o -1 10 0 182.39 167.75 37.50 o 0 10 0 37.24 27.48 33.21 o 1 10 0 38.95 26.05 34.92 o 2 10 0 85.82 89.03 24.33 o 3 10 0 113.41 106.20 26.05 o -10 11 0 46.45 12.02 22.04 o -9 11 0 0.61 1.43 18.32 o -8 11 0 28.86 4.58 12.31 o -7 11 0 36.85 27.48 12.60 o -6 11 0 174.23 180.06 16.60 o -5 11 0 0.26 2.58 8.87 o -4 11 0 31.71 17.46 14.03 o -3 11 0 579.49 686.17 48.95 o -2 11 0 835.04 901.16 50.38 o -1 11 0 172.79 165.46 33.78 o 0 11 0 29.55 18.32 36.07 o 1 11 0 20.03 24.62 21.47 o -9 12 0 84.25 85.88 26.05 o -8 12 0 69.91 80.73 15.74 o -7 12 0 98.38 79.58 15.17 o -6 12 0 4.47 4.29 12.02 o -5 12 0 71.36 95.33 22.61 o -4 12 0 277.25 268.52 39.50 o -3 12 0 115.01 143.42 36.07 o -2 12 0 0.66 0.00 34.92 o -1 12 0 364.57 420.23 45.52 o 4 -13 1 443.04 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103.63 13.74 o 7 -10 1 3.75 0.00 10.59 o 8 -10 1 5.23 9.16 18.03 o 9 -10 1 165.56 166.03 27.48 o 10 -10 1 119.16 115.94 25.19 o 11 -10 1 101.66 68.70 28.05 o -5 -9 1 656.66 684.17 44.66 o -4 -9 1 181.43 235.31 27.77 o -3 -9 1 5.62 0.00 17.75 o -2 -9 1 38.98 18.32 19.18 o -1 -9 1 157.63 175.77 40.36 o 0 -9 1 915.74 943.81 35.50 o 1 -9 1 256.03 156.87 18.03 o 2 -9 1 43.62 52.96 12.31 o 3 -9 1 39.46 54.10 12.31 o 4 -9 1 925.71 904.31 28.34 o 5 -9 1 28.65 37.21 10.59 o 6 -9 1 311.23 285.98 19.18 o 7 -9 1 4.88 3.15 9.16 o 8 -9 1 2.90 17.18 18.32 o 9 -9 1 2.52 0.00 19.18 o 10 -9 1 126.98 85.59 24.62 o 11 -9 1 262.93 265.37 33.49 o -6 -8 1 87.76 119.37 27.77 o -5 -8 1 1.35 0.00 20.04 o -4 -8 1 345.64 360.98 34.64 o -3 -8 1 516.40 464.61 36.07 o -2 -8 1 37.75 14.31 10.31 o -1 -8 1 208.78 206.68 21.47 o 0 -8 1 490.63 471.76 22.04 o 1 -8 1 447.30 390.46 20.04 o 2 -8 1 466.14 475.48 21.18 o 3 -8 1 117.23 121.95 12.02 o 4 -8 1 287.67 310.31 17.18 o 5 -8 1 1002.79 1026.83 29.20 o 6 -8 1 18.80 35.78 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