#------------------------------------------------------------------------------ #$Date: 2011-10-07 16:37:56 +0300 (Fri, 07 Oct 2011) $ #$Revision: 27934 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/15/2231587.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_2231587_Fobs loop_ _publ_author_name 'Ding, Rui-Fang' 'Wang, Qi-Bao' _publ_section_title ; Bis(chloroacetato-\kO)bis(trimethylsilylmethyl)tin(IV) ; _journal_coeditor_code LH5269 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1190 _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 71.529 _cell_angle_beta 88.733 _cell_angle_gamma 74.457 _cell_length_a 10.2580 _cell_length_b 10.7670 _cell_length_c 10.8080 _exptl_crystal_F_000 484.00 _reflns_d_resolution_high 0.8409 _[local]_cod_data_source_file lh5269Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 1 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 213.66 _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 3187.22 3059.24 73.97 o 3 0 0 8783.38 8858.09 212.47 o 4 0 0 2662.79 2612.61 56.75 o 5 0 0 404.29 373.01 9.94 o 6 0 0 2136.33 2324.32 51.52 o 7 0 0 839.41 857.52 21.20 o 8 0 0 359.66 392.22 36.67 o 9 0 0 783.38 802.09 28.69 o 10 0 0 455.91 448.51 20.28 o 11 0 0 0.23 -4.52 4.96 o -11 1 0 17.00 15.38 5.40 o -10 1 0 31.56 24.73 8.20 o -9 1 0 61.25 62.01 6.13 o -8 1 0 106.04 99.97 14.88 o -7 1 0 17.52 24.69 3.42 o -6 1 0 6.11 2.70 4.31 o -5 1 0 690.92 727.95 27.18 o -4 1 0 14.24 14.23 2.16 o -3 1 0 108.02 118.19 5.18 o -2 1 0 732.61 695.53 23.75 o -1 1 0 534.56 589.83 19.86 o 0 1 0 2538.86 3054.47 139.59 o 1 1 0 2672.53 2292.03 102.96 o 2 1 0 224.50 236.77 19.85 o 3 1 0 5036.49 5108.50 163.75 o 4 1 0 3816.59 3359.14 81.89 o 5 1 0 1357.93 1250.21 43.39 o 6 1 0 182.44 212.75 7.12 o 7 1 0 1542.84 1427.33 33.06 o 8 1 0 804.59 876.76 31.71 o 9 1 0 512.59 545.54 23.93 o 10 1 0 974.12 1020.23 57.82 o 11 1 0 241.14 288.68 17.62 o -11 2 0 257.85 248.76 21.35 o -10 2 0 99.22 81.17 9.27 o -9 2 0 429.78 380.27 23.30 o -8 2 0 1152.66 1144.70 32.01 o -7 2 0 131.54 127.49 14.67 o -6 2 0 439.31 490.95 16.39 o -5 2 0 3884.01 3912.49 105.04 o -4 2 0 1031.07 1025.96 35.82 o -3 2 0 348.10 369.32 11.65 o -2 2 0 3511.80 4040.86 106.49 o -1 2 0 879.60 941.33 25.72 o 0 2 0 2851.44 3325.55 135.41 o 1 2 0 22114.18 24336.78 772.45 o 2 2 0 5770.50 4884.08 157.35 o 3 2 0 206.83 206.57 12.73 o 4 2 0 1400.03 1496.48 40.90 o 5 2 0 553.73 535.44 17.69 o 6 2 0 197.90 222.18 34.51 o 7 2 0 124.04 119.95 6.86 o 8 2 0 40.41 31.22 6.08 o 9 2 0 3.82 3.44 4.45 o 10 2 0 0.74 2.37 5.49 o 11 2 0 13.16 21.73 12.94 o 12 2 0 30.75 27.17 14.23 o 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108.48 o 3 4 0 4058.56 4538.65 244.89 o 4 4 0 3293.02 3170.47 208.80 o 5 4 0 2244.60 2248.30 121.37 o 6 4 0 2648.27 2638.09 115.33 o 7 4 0 611.31 601.96 54.79 o 8 4 0 1236.09 1177.76 43.48 o 9 4 0 922.15 936.73 36.46 o 10 4 0 193.46 188.88 14.67 o 11 4 0 102.73 129.85 11.90 o 12 4 0 197.03 233.84 19.20 o -9 5 0 341.71 370.11 29.76 o -8 5 0 227.83 238.54 22.00 o -7 5 0 513.49 561.06 37.10 o -6 5 0 547.55 629.28 68.60 o -5 5 0 26.84 36.53 7.12 o -4 5 0 408.94 425.61 19.19 o -3 5 0 1254.10 1371.78 39.28 o -2 5 0 46.02 41.04 5.39 o -1 5 0 118.23 113.50 7.74 o 0 5 0 4182.31 4548.72 148.16 o 1 5 0 340.80 369.49 15.52 o 2 5 0 257.41 317.51 13.72 o 3 5 0 485.54 575.06 23.95 o 4 5 0 274.12 268.36 9.65 o 5 5 0 69.99 82.25 5.09 o 6 5 0 30.53 31.08 7.55 o 7 5 0 0.30 -3.66 2.44 o 8 5 0 19.87 17.13 5.16 o 9 5 0 5.58 2.13 4.54 o 10 5 0 0.98 1.93 7.12 o 11 5 0 143.25 184.02 14.02 o 12 5 0 76.97 85.20 10.75 o -8 6 0 235.55 231.21 22.86 o -7 6 0 180.36 195.40 19.84 o -6 6 0 983.93 1063.37 41.63 o -5 6 0 1553.91 1643.37 59.18 o -4 6 0 858.32 940.93 36.29 o -3 6 0 1401.41 1444.84 51.86 o -2 6 0 939.00 990.73 37.07 o -1 6 0 104.97 138.14 9.40 o 0 6 0 4030.44 4215.87 138.30 o 1 6 0 6806.45 7208.46 232.81 o 2 6 0 2066.15 2203.79 74.49 o 3 6 0 4099.82 4264.65 113.53 o 4 6 0 5383.48 5334.25 141.58 o 5 6 0 1050.93 1060.20 99.26 o 6 6 0 534.14 509.35 16.91 o 7 6 0 1235.11 1192.17 37.55 o 8 6 0 333.60 328.84 16.46 o 9 6 0 199.72 199.72 23.51 o 10 6 0 487.40 533.84 24.55 o 11 6 0 47.99 38.91 9.70 o -7 7 0 21.28 6.90 9.06 o -6 7 0 10.68 15.08 6.52 o -5 7 0 28.02 35.24 7.67 o -4 7 0 176.30 177.01 12.46 o -3 7 0 176.47 191.57 12.49 o -2 7 0 329.45 317.46 16.27 o -1 7 0 1031.17 1040.55 40.35 o 0 7 0 759.15 798.50 31.10 o 1 7 0 1158.50 1187.58 43.00 o 2 7 0 986.46 1013.36 41.86 o 3 7 0 1816.03 1885.30 73.82 o 4 7 0 2655.32 2320.97 161.09 o 5 7 0 2174.18 2112.45 78.15 o 6 7 0 918.27 994.20 81.55 o 7 7 0 850.44 884.95 48.32 o 8 7 0 523.12 509.01 22.41 o 9 7 0 111.69 114.92 10.36 o 10 7 0 99.22 95.42 10.07 o 11 7 0 182.19 206.64 21.14 o -6 8 0 0.81 4.18 6.32 o -5 8 0 405.66 437.18 38.82 o -4 8 0 968.63 1044.02 41.32 o -3 8 0 207.32 208.25 13.86 o -2 8 0 298.06 338.53 17.62 o -1 8 0 472.42 510.19 22.69 o 0 8 0 0.47 6.28 4.04 o 1 8 0 98.87 134.42 36.66 o 2 8 0 253.69 287.36 19.20 o 3 8 0 48.68 49.84 7.76 o 4 8 0 28.93 19.44 5.08 o 5 8 0 324.77 351.03 16.77 o 6 8 0 26.20 32.48 13.16 o 7 8 0 234.68 218.74 13.27 o 8 8 0 34.99 25.45 8.20 o 9 8 0 37.61 33.21 9.92 o 10 8 0 73.95 74.54 9.60 o 11 8 0 13.91 6.45 8.84 o -5 9 0 114.72 116.83 12.19 o -4 9 0 531.92 606.58 28.35 o -3 9 0 471.93 486.96 23.91 o -2 9 0 314.38 321.71 17.93 o -1 9 0 1102.70 1164.27 44.66 o 0 9 0 1651.11 1676.87 60.55 o 1 9 0 583.78 649.31 27.55 o 2 9 0 845.15 873.67 62.56 o 3 9 0 862.41 885.72 34.91 o 4 9 0 201.17 199.52 12.46 o 5 9 0 680.28 658.62 27.60 o 6 9 0 1060.98 1083.37 41.04 o 7 9 0 117.00 106.35 9.91 o 8 9 0 110.44 96.19 14.23 o 9 9 0 160.96 194.11 19.41 o 10 9 0 13.70 15.53 9.92 o -3 10 0 9.56 9.75 6.51 o -2 10 0 126.96 130.10 12.51 o -1 10 0 120.37 109.59 12.72 o 0 10 0 12.49 9.12 6.04 o 1 10 0 96.08 96.63 9.74 o 2 10 0 233.39 218.91 13.87 o 3 10 0 464.55 412.78 20.20 o 4 10 0 780.66 794.52 32.46 o 5 10 0 585.77 670.82 28.68 o 6 10 0 429.84 466.28 22.27 o 7 10 0 367.00 406.91 20.92 o 8 10 0 295.92 364.07 27.61 o 9 10 0 219.37 221.72 21.57 o -1 11 0 18.41 18.02 6.70 o 0 11 0 73.79 69.72 9.49 o 1 11 0 239.45 276.90 16.76 o 2 11 0 0.07 -0.42 4.70 o 3 11 0 9.19 -1.02 4.49 o 4 11 0 0.46 7.29 5.59 o 5 11 0 86.29 71.85 9.21 o 6 11 0 83.02 64.69 9.09 o 7 11 0 13.38 10.19 7.76 o 8 11 0 52.80 63.41 13.80 o 2 12 0 134.15 135.26 12.41 o 3 12 0 100.51 109.79 11.36 o 4 12 0 227.74 227.34 21.35 o 5 12 0 234.96 250.09 16.34 o -7 -11 1 402.39 472.78 28.47 o -6 -11 1 308.20 302.28 17.79 o -5 -11 1 155.17 157.03 15.74 o -4 -11 1 115.32 103.14 10.62 o -3 -11 1 160.98 156.52 18.55 o -2 -11 1 314.51 332.05 18.71 o -1 -11 1 439.51 478.78 56.51 o 0 -11 1 423.41 452.95 34.08 o 1 -11 1 366.30 374.15 28.90 o -8 -10 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94.07 o -2 -8 1 2106.01 2037.98 70.95 o -1 -8 1 875.23 894.52 62.13 o 0 -8 1 176.82 180.10 11.88 o 1 -8 1 200.47 215.97 13.41 o 2 -8 1 293.88 291.80 16.16 o 3 -8 1 704.63 714.29 30.35 o 4 -8 1 412.09 425.14 21.50 o 5 -8 1 109.19 135.53 13.16 o 6 -8 1 82.06 76.23 10.52 o -11 -7 1 19.38 15.96 9.92 o -10 -7 1 5.51 -4.43 5.03 o -9 -7 1 8.84 7.12 5.18 o -8 -7 1 128.06 135.14 13.37 o -7 -7 1 291.40 300.73 12.45 o -6 -7 1 1.76 -1.55 3.73 o -5 -7 1 359.43 349.70 16.32 o -4 -7 1 1063.42 1014.35 79.83 o -3 -7 1 189.37 180.64 10.97 o -2 -7 1 1433.12 1469.62 52.18 o -1 -7 1 2967.04 3078.03 103.21 o 0 -7 1 339.66 367.99 20.92 o 1 -7 1 1108.43 1170.22 43.33 o 2 -7 1 2715.08 2831.26 96.18 o 3 -7 1 522.09 555.39 24.40 o 4 -7 1 220.66 230.58 14.49 o 5 -7 1 934.33 1018.67 40.27 o 6 -7 1 353.58 365.90 40.55 o 7 -7 1 157.76 147.52 19.41 o -11 -6 1 64.30 66.43 13.37 o -10 -6 1 133.64 140.89 11.74 o -9 -6 1 320.51 335.89 17.23 o -8 -6 1 429.12 436.97 19.82 o -7 -6 1 799.88 745.38 23.71 o -6 -6 1 789.72 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