#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/01/2230121.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_2230121_Fobs loop_ _publ_author_name 'Liu, Yu-Peng' 'Li, Zong-Qi' 'Tan, Yong-Xia' 'Zhang, Zhi-Jie' _publ_section_title ; Diferrocenyl(methyl)phenylsilane ; _journal_coeditor_code QM2006 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m635 _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 84.185 _cell_angle_beta 76.183 _cell_angle_gamma 79.040 _cell_length_a 7.3840 _cell_length_b 11.7487 _cell_length_c 13.1073 _exptl_crystal_F_000 508.00 _reflns_d_resolution_high 0.7702 _[local]_cod_data_source_file qm2006Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' a in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 178.22 _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 2601.56 2958.96 35.44 o 2 0 0 325.74 285.40 9.06 o 3 0 0 76.81 59.12 4.01 o 4 0 0 2081.50 2141.54 36.30 o 5 0 0 223.96 227.44 12.51 o 6 0 0 500.82 459.62 25.28 o 7 0 0 1.66 3.21 2.31 o 8 0 0 139.44 108.14 14.46 o 9 0 0 183.69 199.74 26.63 o -9 1 0 15.56 28.12 9.93 o -8 1 0 19.32 25.69 5.39 o -7 1 0 1.00 2.86 0.82 o -6 1 0 377.06 440.85 39.35 o -5 1 0 1229.49 1245.31 51.46 o -4 1 0 1054.15 964.82 17.50 o -3 1 0 944.10 874.60 18.55 o -2 1 0 619.38 618.58 9.82 o -1 1 0 10182.00 11333.92 259.16 o 0 1 0 194.81 201.81 16.08 o 1 1 0 16879.83 19.32 1.36 o 2 1 0 557.18 577.88 16.69 o 3 1 0 2942.14 3121.54 45.21 o 4 1 0 1699.22 1648.09 31.66 o 5 1 0 321.42 289.57 12.80 o 6 1 0 2.40 3.85 1.98 o 7 1 0 242.45 210.43 14.39 o 8 1 0 389.42 372.13 36.24 o 9 1 0 13.69 8.82 3.09 o -8 2 0 17.41 9.51 3.16 o -7 2 0 889.39 890.61 37.91 o -6 2 0 1.30 6.01 1.93 o -5 2 0 1810.85 1660.20 63.65 o -4 2 0 966.59 881.95 26.40 o -3 2 0 3143.64 3248.87 59.46 o -2 2 0 803.23 782.59 26.04 o -1 2 0 210.18 223.38 8.01 o 0 2 0 30.99 29.33 3.03 o 1 2 0 378.12 438.48 14.62 o 2 2 0 662.91 643.21 17.03 o 3 2 0 617.13 568.25 13.36 o 4 2 0 30.35 32.32 4.00 o 5 2 0 1947.41 2173.91 66.24 o 6 2 0 70.37 85.97 9.33 o 7 2 0 803.50 786.19 44.48 o 8 2 0 0.19 10.59 3.93 o 9 2 0 79.87 65.39 11.71 o -8 3 0 872.97 883.12 57.10 o -7 3 0 0.84 7.54 2.36 o -6 3 0 997.09 986.02 46.17 o -5 3 0 192.74 190.42 18.69 o -4 3 0 976.69 927.46 27.71 o -3 3 0 258.76 260.93 8.95 o -2 3 0 821.75 807.63 33.97 o -1 3 0 1911.78 1923.82 53.81 o 0 3 0 1.41 18.92 13.29 o 1 3 0 416.24 390.23 13.98 o 2 3 0 88.66 103.38 3.60 o 3 3 0 236.82 251.80 9.74 o 4 3 0 693.43 720.28 20.50 o 5 3 0 465.89 470.39 21.49 o 6 3 0 1054.89 1177.10 65.00 o 7 3 0 46.63 35.54 8.34 o 8 3 0 80.78 75.00 22.73 o 9 3 0 11.52 12.70 7.62 o -8 4 0 105.92 69.65 11.62 o -7 4 0 709.64 599.73 62.43 o -6 4 0 613.51 523.82 35.60 o -5 4 0 7.83 8.96 2.69 o -4 4 0 991.89 1038.07 37.06 o -3 4 0 417.88 433.79 16.04 o -2 4 0 1158.69 1124.74 25.02 o -1 4 0 83.22 99.41 7.59 o 0 4 0 9071.36 10274.95 236.27 o 1 4 0 172.56 169.84 6.85 o 2 4 0 2869.35 2829.34 84.41 o 3 4 0 124.80 139.66 5.96 o 4 4 0 936.67 968.46 46.43 o 5 4 0 64.90 64.41 8.93 o 6 4 0 1169.10 1328.17 73.10 o 7 4 0 225.39 237.17 15.96 o 8 4 0 9.14 12.61 2.99 o 9 4 0 73.62 73.32 12.94 o -8 5 0 5.48 6.03 4.01 o -7 5 0 49.34 29.75 7.55 o -6 5 0 69.79 65.92 9.18 o -5 5 0 863.28 937.46 38.92 o -4 5 0 786.18 781.28 25.09 o -3 5 0 1658.73 1638.95 57.67 o -2 5 0 524.70 545.66 24.61 o -1 5 0 467.64 358.99 16.84 o 0 5 0 13.82 16.29 3.22 o 1 5 0 4880.18 4297.79 164.03 o 2 5 0 493.09 546.89 27.33 o 3 5 0 2941.40 3008.97 91.71 o 4 5 0 1484.83 1461.87 45.08 o 5 5 0 104.76 100.04 14.25 o 6 5 0 503.10 531.14 47.05 o 7 5 0 292.65 294.24 32.13 o 8 5 0 113.50 113.96 15.03 o 9 5 0 2.22 8.13 3.09 o -7 6 0 121.06 94.97 13.05 o -6 6 0 23.10 25.43 5.39 o -5 6 0 959.03 1005.94 47.51 o -4 6 0 1108.72 1090.76 59.83 o -3 6 0 2820.97 2773.58 147.93 o -2 6 0 203.70 223.75 10.76 o -1 6 0 51.19 83.64 9.07 o 0 6 0 1035.05 984.24 41.07 o 1 6 0 390.31 407.03 32.62 o 2 6 0 1086.16 837.96 46.71 o 3 6 0 419.73 437.61 17.30 o 4 6 0 612.36 614.53 19.17 o 5 6 0 2304.00 2489.30 75.82 o 6 6 0 34.97 53.78 8.40 o 7 6 0 1104.99 1144.93 61.22 o 8 6 0 118.83 118.62 13.33 o 9 6 0 134.29 119.58 20.60 o -7 7 0 10.21 9.34 4.46 o -6 7 0 332.24 358.96 49.51 o -5 7 0 318.33 322.55 25.82 o -4 7 0 645.47 694.45 61.66 o -3 7 0 167.42 158.76 11.70 o -2 7 0 892.32 983.64 26.87 o -1 7 0 258.91 260.29 15.35 o 0 7 0 1088.31 1233.43 72.83 o 1 7 0 176.85 141.15 9.14 o 2 7 0 11.09 10.62 4.08 o 3 7 0 5.63 7.05 1.26 o 4 7 0 40.64 31.67 3.06 o 5 7 0 114.57 111.37 9.21 o 6 7 0 496.32 581.34 43.68 o 7 7 0 115.28 123.79 15.37 o 8 7 0 396.37 390.92 50.56 o -6 8 0 173.10 147.59 14.03 o -5 8 0 141.87 153.11 13.17 o -4 8 0 807.46 818.89 67.59 o -3 8 0 47.18 37.24 4.50 o -2 8 0 170.78 190.23 14.98 o -1 8 0 407.64 428.82 33.99 o 0 8 0 2760.21 3437.85 244.44 o 1 8 0 45.34 44.42 5.10 o 2 8 0 3134.55 2919.94 124.23 o 3 8 0 32.48 26.69 4.28 o 4 8 0 185.51 186.86 23.51 o 5 8 0 155.82 137.40 8.79 o 6 8 0 155.31 168.47 16.81 o 7 8 0 735.96 717.74 46.24 o 8 8 0 282.50 330.82 49.37 o -6 9 0 109.23 108.25 14.60 o -5 9 0 299.36 286.07 44.70 o -4 9 0 0.37 9.17 3.46 o -3 9 0 1259.13 1296.41 129.70 o -2 9 0 1.37 8.19 13.04 o -1 9 0 697.33 778.13 129.95 o 0 9 0 24.28 20.45 5.39 o 1 9 0 2445.10 2816.06 163.06 o 2 9 0 54.08 53.54 9.22 o 3 9 0 1710.65 1406.06 195.29 o 4 9 0 243.20 247.12 26.77 o 5 9 0 296.80 295.98 20.71 o 6 9 0 48.11 37.65 10.82 o 7 9 0 472.01 474.36 48.51 o 8 9 0 16.03 11.57 3.72 o -5 10 0 14.18 27.16 15.02 o -4 10 0 161.45 177.32 42.50 o -3 10 0 754.56 829.91 97.95 o -2 10 0 1328.95 1439.62 90.13 o -1 10 0 18.22 22.57 8.79 o 0 10 0 267.65 285.33 44.24 o 1 10 0 24.89 30.70 4.90 o 2 10 0 839.90 829.27 115.02 o 3 10 0 50.80 48.72 8.70 o 4 10 0 879.73 889.99 132.48 o 5 10 0 199.71 206.10 29.04 o 6 10 0 2.65 8.31 3.19 o 7 10 0 351.61 400.40 76.65 o -5 11 0 13.88 13.78 3.45 o -4 11 0 275.88 252.51 30.53 o -3 11 0 65.47 94.43 12.77 o -2 11 0 355.27 401.70 30.61 o -1 11 0 447.06 600.17 72.35 o 0 11 0 299.37 350.36 26.58 o 1 11 0 116.30 87.53 10.59 o 2 11 0 253.01 222.32 25.60 o 3 11 0 48.62 56.42 11.81 o 4 11 0 26.66 27.54 4.19 o 5 11 0 1.42 5.40 2.33 o 6 11 0 442.16 362.49 67.88 o 7 11 0 38.30 25.87 5.13 o -4 12 0 37.83 30.73 14.90 o -3 12 0 264.10 241.52 52.99 o -2 12 0 2.17 8.15 3.06 o -1 12 0 686.06 825.67 44.65 o 0 12 0 2.14 10.60 3.05 o 1 12 0 38.47 32.64 4.19 o 2 12 0 1108.91 1042.78 131.39 o 3 12 0 74.05 54.85 8.54 o 4 12 0 199.44 209.03 22.32 o 5 12 0 82.49 95.58 9.49 o 6 12 0 95.63 77.02 12.08 o -3 13 0 73.43 58.27 12.44 o -2 13 0 42.48 26.37 6.26 o -1 13 0 405.58 378.89 78.23 o 0 13 0 217.32 206.83 19.86 o 1 13 0 190.04 169.20 17.20 o 2 13 0 28.70 24.29 7.16 o 3 13 0 767.39 772.62 50.48 o 4 13 0 33.44 30.10 9.70 o 5 13 0 86.33 78.36 12.23 o 6 13 0 46.45 33.48 10.44 o -2 14 0 467.91 499.01 74.12 o -1 14 0 86.68 102.42 15.60 o 0 14 0 370.76 338.74 39.35 o 1 14 0 31.65 25.65 4.74 o 2 14 0 419.68 389.45 24.91 o 3 14 0 94.85 82.54 9.46 o 4 14 0 404.60 441.92 65.43 o 1 15 0 51.93 35.26 12.10 o 2 15 0 1.72 7.41 3.19 o -2 -15 1 8.06 12.71 6.44 o -1 -15 1 419.57 350.37 82.97 o -4 -14 1 88.52 74.87 10.84 o -3 -14 1 31.65 30.34 4.34 o -2 -14 1 105.02 85.98 14.19 o -1 -14 1 7.50 7.34 8.46 o 0 -14 1 416.14 423.96 49.87 o 1 -14 1 57.37 28.70 13.72 o 2 -14 1 77.07 65.99 14.47 o -5 -13 1 49.09 34.45 4.81 o -4 -13 1 98.44 99.70 11.90 o -3 -13 1 31.42 24.58 5.01 o -2 -13 1 78.92 61.31 8.07 o -1 -13 1 104.03 73.13 9.68 o 0 -13 1 7.61 10.24 3.28 o 1 -13 1 1.57 16.90 5.16 o 2 -13 1 163.31 191.04 28.38 o 3 -13 1 2.41 4.49 5.18 o -6 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93.26 104.25 16.60 o -6 -7 1 107.22 122.61 13.96 o -5 -7 1 355.64 353.34 22.15 o -4 -7 1 87.20 99.31 11.91 o -3 -7 1 306.38 242.15 16.44 o -2 -7 1 72.99 68.24 4.36 o -1 -7 1 4139.74 3715.32 172.34 o 0 -7 1 252.66 217.14 12.31 o 1 -7 1 2445.03 2482.54 123.26 o 2 -7 1 114.91 90.93 8.80 o 3 -7 1 850.79 809.00 68.61 o 4 -7 1 312.04 302.80 34.74 o 5 -7 1 280.06 303.05 18.17 o 6 -7 1 235.06 247.30 20.86 o 7 -7 1 183.13 230.14 28.88 o -8 -6 1 3.89 9.62 10.00 o -7 -6 1 23.03 33.65 6.95 o -6 -6 1 633.82 642.11 68.74 o -5 -6 1 484.56 531.96 41.32 o -4 -6 1 2705.53 2398.56 184.28 o -3 -6 1 105.81 89.46 6.62 o -2 -6 1 602.73 501.00 28.95 o -1 -6 1 5.37 8.34 2.04 o 0 -6 1 6793.42 7004.36 70.14 o 1 -6 1 0.03 8.40 3.33 o 2 -6 1 3204.06 2933.38 64.92 o 3 -6 1 84.53 77.05 7.55 o 4 -6 1 25.37 20.52 4.58 o 5 -6 1 609.87 717.02 44.89 o 6 -6 1 352.89 350.02 27.72 o 7 -6 1 5.51 8.22 10.62 o -9 -5 1 48.27 41.70 8.24 o -8 -5 1 164.22 163.74 15.91 o -7 -5 1 158.60 143.85 22.47 o -6 -5 1 742.74 777.16 62.76 o 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8.95 15.37 2.88 o -6 -3 1 547.08 574.84 32.47 o -5 -3 1 1430.30 1595.68 56.97 o -4 -3 1 823.46 809.79 31.34 o -3 -3 1 1083.09 1108.35 21.00 o -2 -3 1 366.71 364.38 10.40 o -1 -3 1 102.10 102.08 5.27 o 0 -3 1 14.87 20.04 2.00 o 1 -3 1 4114.49 4161.86 105.50 o 2 -3 1 1221.32 1127.98 29.52 o 3 -3 1 824.07 837.23 20.60 o 4 -3 1 886.14 839.22 28.13 o 5 -3 1 295.99 323.91 20.87 o 6 -3 1 978.52 966.05 45.28 o 7 -3 1 30.17 21.91 3.45 o 8 -3 1 333.04 316.29 27.08 o -9 -2 1 158.81 157.33 23.56 o -8 -2 1 1.44 3.86 2.84 o -7 -2 1 134.42 125.41 17.49 o -6 -2 1 3.01 4.97 2.49 o -5 -2 1 161.61 151.13 13.69 o -4 -2 1 6233.30 7332.52 138.08 o -3 -2 1 419.32 414.67 17.05 o -2 -2 1 244.44 212.59 6.11 o -1 -2 1 8828.18 9712.03 82.39 o 0 -2 1 18189.82 20495.32 406.39 o 1 -2 1 8879.26 9996.05 158.87 o 2 -2 1 338.63 249.17 8.96 o 3 -2 1 275.90 272.30 11.73 o 4 -2 1 4367.92 4371.58 102.96 o 5 -2 1 5.08 9.77 1.27 o 6 -2 1 145.36 155.58 10.47 o 7 -2 1 2.27 7.32 2.07 o 8 -2 1 60.79 50.73 9.48 o -9 -1 1 122.55 155.15 45.16 o -8 -1 1 27.24 9.33 5.06 o -7 -1 1 5.61 7.43 2.93 o -6 -1 1 18.92 20.64 2.24 o -5 -1 1 32.95 24.86 1.89 o -4 -1 1 81.92 71.92 3.47 o -3 -1 1 3126.18 2852.04 37.69 o -2 -1 1 2514.56 2690.80 81.68 o 0 -1 1 542.92 546.53 8.37 o 1 -1 1 8490.99 10059.53 98.26 o 2 -1 1 6249.49 6968.09 69.38 o 3 -1 1 3768.35 3998.78 74.73 o 4 -1 1 10.10 15.25 1.65 o 5 -1 1 585.08 558.91 25.87 o 6 -1 1 885.51 857.86 42.21 o 7 -1 1 101.95 106.98 10.17 o 8 -1 1 521.78 528.63 34.02 o 9 -1 1 54.74 53.23 10.73 o -9 0 1 319.83 352.10 45.97 o -8 0 1 74.20 91.21 10.80 o -7 0 1 642.97 669.13 35.83 o -6 0 1 72.55 68.36 7.41 o -5 0 1 109.96 102.26 7.62 o -4 0 1 249.75 235.32 20.04 o -3 0 1 1548.69 1498.48 22.37 o -2 0 1 478.84 500.80 24.62 o -1 0 1 20.96 25.77 1.00 o 0 0 1 1435.37 1284.23 22.78 o 1 0 1 4841.95 5555.39 159.17 o 2 0 1 115.15 134.24 4.06 o 3 0 1 144.46 129.76 4.58 o 4 0 1 894.77 900.02 19.95 o 5 0 1 878.96 821.13 33.59 o 6 0 1 37.90 30.20 3.18 o 7 0 1 2184.24 2312.79 184.56 o 8 0 1 4.24 9.90 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