#------------------------------------------------------------------------------ #$Date: 2016-04-03 05:00:40 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181211 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/90/2229000.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_2229000_Fobs loop_ _publ_author_name 'Xue, Rui-Ting' 'Song, Xian-Wang' 'Chen, Shou-Gang' 'Yin, Yan-Sheng' _publ_section_title ; Bis[3-(methoxycarbonyl)anilinium] hexachloridostannate(IV) ; _journal_coeditor_code CV5016 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m188 _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 86.980 _cell_angle_beta 81.970 _cell_angle_gamma 65.870 _cell_length_a 7.2320 _cell_length_b 8.2701 _cell_length_c 11.2801 _exptl_crystal_F_000 314.00 _reflns_d_resolution_high 0.8404 _cod_data_source_file cv5016Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 091026i in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 116.84 _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 0 670.85 802.11 29.60 o 2 0 0 834.00 718.53 38.87 o 3 0 0 4105.22 3820.75 138.56 o 4 0 0 234.13 247.98 12.89 o 5 0 0 550.59 518.11 23.92 o 6 0 0 779.22 787.73 35.17 o 7 0 0 142.25 154.31 18.18 o -7 1 0 55.17 44.53 12.00 o -6 1 0 148.71 133.09 11.54 o -5 1 0 730.54 691.97 31.16 o -4 1 0 428.25 402.52 19.41 o -3 1 0 3441.93 3195.86 117.31 o 0 1 0 1315.36 1932.26 66.93 o 2 1 0 10000.00 7800.27 394.93 o 3 1 0 503.27 448.19 26.47 o 4 1 0 1791.71 1751.38 93.76 o 5 1 0 621.10 651.91 28.26 o 6 1 0 1059.87 1043.05 43.80 o 7 1 0 344.36 384.70 21.34 o -6 2 0 115.56 118.51 15.57 o -5 2 0 903.04 871.96 38.84 o -4 2 0 2365.40 2307.04 97.08 o -3 2 0 514.95 501.22 47.48 o -2 2 0 2945.92 3185.88 91.90 o -1 2 0 3710.45 3759.59 119.43 o 0 2 0 1135.03 1523.06 53.76 o 1 2 0 7589.78 6001.37 304.51 o 2 2 0 585.18 514.74 29.05 o 3 2 0 789.56 788.87 43.31 o 4 2 0 6833.09 7000.26 356.58 o 5 2 0 803.11 860.90 50.07 o 6 2 0 485.00 512.83 34.20 o 7 2 0 363.42 422.72 22.81 o -6 3 0 309.42 270.71 26.75 o -5 3 0 38.44 39.00 8.14 o -4 3 0 1477.12 1436.53 58.92 o -3 3 0 726.84 706.83 31.58 o -2 3 0 1050.18 1218.86 37.26 o -1 3 0 1914.32 1906.77 67.48 o 0 3 0 99.47 105.15 5.77 o 1 3 0 3838.14 3452.44 119.56 o 2 3 0 7801.79 5566.96 284.16 o 3 3 0 3506.07 3336.09 172.95 o 4 3 0 1444.84 1385.34 44.36 o 5 3 0 842.91 874.81 50.43 o 6 3 0 33.86 29.29 8.01 o 7 3 0 124.97 135.96 15.90 o -5 4 0 266.85 229.86 24.40 o -4 4 0 394.68 354.35 24.96 o -3 4 0 192.40 183.44 13.38 o -2 4 0 217.60 251.26 21.00 o -1 4 0 1650.45 1696.63 61.27 o 0 4 0 5065.09 6697.06 229.69 o 1 4 0 2371.21 2098.80 74.63 o 2 4 0 1919.59 1679.13 60.49 o 3 4 0 1772.40 1558.48 84.88 o 4 4 0 0.57 -0.87 4.04 o 5 4 0 616.67 691.38 42.04 o 6 4 0 287.81 263.18 11.97 o -4 5 0 44.40 32.32 11.27 o -3 5 0 1543.59 1569.47 92.84 o -2 5 0 1106.19 1194.49 71.70 o -1 5 0 207.06 183.48 17.61 o 0 5 0 2362.83 2977.97 105.14 o 1 5 0 735.44 632.42 25.71 o 2 5 0 105.92 103.93 7.07 o 3 5 0 833.99 768.82 31.04 o 4 5 0 178.51 187.66 17.01 o 5 5 0 342.26 355.05 27.06 o 7 5 0 326.68 534.79 41.85 o 8 5 0 138.43 248.60 30.09 o -4 6 0 214.99 188.08 23.20 o -3 6 0 162.76 177.68 21.35 o -1 6 0 903.91 965.63 60.22 o 0 6 0 151.98 197.30 11.38 o 1 6 0 311.18 259.62 13.67 o 2 6 0 69.76 62.20 5.97 o 3 6 0 359.75 338.52 16.81 o 4 6 0 741.84 745.42 31.97 o 5 6 0 412.04 441.95 22.85 o 6 6 0 579.48 821.85 52.82 o 7 6 0 182.52 282.40 30.01 o 8 6 0 0.18 -7.85 13.30 o -3 7 0 25.50 19.19 11.09 o -2 7 0 244.70 261.66 26.49 o -1 7 0 201.86 166.92 19.52 o 0 7 0 55.07 45.10 11.39 o 1 7 0 587.62 563.82 25.17 o 2 7 0 386.53 338.77 22.13 o 3 7 0 449.72 425.38 20.78 o 4 7 0 652.36 671.33 30.15 o 5 7 0 249.41 255.06 23.20 o 6 7 0 2.65 -5.36 7.70 o 7 7 0 18.86 29.71 13.78 o -1 8 0 106.22 102.38 16.87 o 0 8 0 156.49 186.23 21.21 o 1 8 0 241.95 226.48 22.66 o 3 8 0 127.30 104.43 13.58 o 4 8 0 12.62 6.96 6.52 o 5 8 0 70.74 61.87 13.46 o 6 8 0 2.16 -6.57 6.95 o 7 8 0 33.97 43.47 15.71 o 1 9 0 18.97 7.63 8.72 o 2 9 0 25.37 20.65 10.01 o 3 9 0 67.09 52.88 13.44 o 4 9 0 4.48 -3.17 6.20 o 5 9 0 5.64 4.88 8.17 o 6 9 0 66.48 74.99 17.21 o -6 -9 1 81.55 94.89 20.86 o -5 -9 1 2.50 -0.23 7.33 o -4 -9 1 9.16 9.25 6.18 o -3 -9 1 1.67 0.89 5.15 o -2 -9 1 21.37 26.96 10.36 o -1 -9 1 20.76 13.90 10.45 o -7 -8 1 13.63 25.20 15.34 o -6 -8 1 2.23 1.81 8.60 o -5 -8 1 22.65 26.06 7.33 o -4 -8 1 23.94 23.59 8.32 o -3 -8 1 0.34 -6.41 4.27 o -2 -8 1 816.84 825.49 38.43 o -1 -8 1 49.19 45.80 12.24 o 0 -8 1 6.41 4.01 8.53 o 1 -8 1 63.43 51.79 15.10 o -7 -7 1 18.92 34.06 16.49 o -6 -7 1 7.95 19.24 11.75 o -5 -7 1 123.97 139.62 12.85 o -4 -7 1 289.87 312.38 18.24 o -3 -7 1 445.02 448.69 22.06 o -2 -7 1 86.06 79.18 9.10 o -1 -7 1 14.90 5.49 7.85 o 0 -7 1 193.05 265.98 24.01 o 1 -7 1 33.08 23.16 10.81 o 2 -7 1 9.29 12.97 10.12 o 3 -7 1 3.56 -5.14 7.80 o -8 -6 1 20.77 54.82 25.84 o -6 -6 1 255.63 277.30 25.65 o -5 -6 1 185.03 185.99 20.13 o -4 -6 1 352.06 357.91 27.78 o -3 -6 1 126.26 133.88 14.07 o -2 -6 1 67.03 58.15 11.60 o -1 -6 1 795.25 719.19 29.60 o 0 -6 1 37.39 34.03 8.43 o 1 -6 1 71.89 57.19 12.28 o 2 -6 1 987.85 1039.16 66.32 o 3 -6 1 69.27 74.26 16.40 o 4 -6 1 9.33 6.44 9.21 o -6 -5 1 459.78 469.10 33.40 o -5 -5 1 74.43 70.67 11.48 o -4 -5 1 35.63 31.99 8.85 o -3 -5 1 192.15 166.43 15.38 o -2 -5 1 123.16 99.80 10.66 o -1 -5 1 109.68 87.70 6.75 o 0 -5 1 789.95 948.52 36.48 o 1 -5 1 1183.13 1144.11 67.50 o 3 -5 1 121.08 110.64 16.13 o 4 -5 1 16.77 17.43 6.70 o -7 -4 1 90.52 98.33 7.56 o -6 -4 1 81.36 83.75 6.73 o -5 -4 1 53.91 59.48 5.86 o -4 -4 1 61.42 55.57 8.86 o -3 -4 1 218.43 230.50 18.60 o -2 -4 1 2370.71 2017.59 107.73 o -1 -4 1 1283.58 1201.13 66.23 o 0 -4 1 468.66 557.12 22.35 o 1 -4 1 495.21 500.35 20.30 o 2 -4 1 22.78 38.55 16.87 o 3 -4 1 772.02 796.84 51.68 o 4 -4 1 34.00 32.76 7.56 o 5 -4 1 7.76 5.97 7.21 o -7 -3 1 149.30 148.84 17.24 o -6 -3 1 174.45 126.92 13.86 o -4 -3 1 1478.51 1503.25 47.67 o -3 -3 1 460.33 423.96 26.91 o -2 -3 1 2180.74 1628.73 87.60 o -1 -3 1 370.05 305.87 19.75 o 0 -3 1 114.42 134.44 11.02 o 1 -3 1 2054.74 2012.32 59.19 o 2 -3 1 5.72 8.98 7.51 o 3 -3 1 65.84 68.38 7.52 o 4 -3 1 568.65 539.98 26.84 o 5 -3 1 195.13 185.83 21.88 o 6 -3 1 86.47 94.67 12.42 o -8 -2 1 9.34 -1.78 7.87 o -7 -2 1 134.73 175.07 18.96 o -6 -2 1 374.62 385.09 28.72 o -5 -2 1 960.13 1068.64 61.23 o -4 -2 1 73.39 53.83 8.86 o -3 -2 1 2644.29 2600.32 135.02 o -2 -2 1 1655.31 1587.76 82.81 o -1 -2 1 907.67 600.72 34.01 o 0 -2 1 338.10 444.06 25.76 o 1 -2 1 120.35 99.87 4.31 o 2 -2 1 2621.61 2698.81 122.39 o 3 -2 1 590.94 582.80 42.13 o 4 -2 1 1140.92 1201.40 49.19 o 5 -2 1 620.36 604.91 29.22 o 6 -2 1 0.28 -5.72 4.56 o -7 -1 1 190.80 205.88 20.81 o -6 -1 1 721.52 712.20 32.13 o -5 -1 1 31.64 35.34 5.49 o -4 -1 1 2580.38 2625.80 138.26 o -3 -1 1 1923.10 1853.96 97.66 o -2 -1 1 8929.03 7404.59 375.25 o -1 -1 1 6483.67 5345.58 197.20 o 0 -1 1 7045.58 8339.10 418.22 o 1 -1 1 1119.45 964.69 36.44 o 3 -1 1 1583.71 1547.20 45.83 o 4 -1 1 91.88 82.76 7.14 o 5 -1 1 369.60 334.31 20.45 o 6 -1 1 234.51 224.50 15.14 o 7 -1 1 40.70 44.96 12.14 o -7 0 1 74.96 99.98 14.47 o -6 0 1 528.37 566.66 39.51 o -5 0 1 215.63 217.93 12.94 o -4 0 1 1.35 -1.69 2.14 o -3 0 1 358.89 324.73 14.71 o -2 0 1 8585.05 6957.93 248.28 o -1 0 1 4627.50 4246.92 145.56 o 0 0 1 4001.67 5086.29 236.60 o 1 0 1 5396.54 4615.47 130.77 o 2 0 1 1156.73 1081.91 31.79 o 3 0 1 1750.59 1658.28 48.72 o 4 0 1 142.56 148.56 6.68 o 5 0 1 379.98 349.51 17.77 o 6 0 1 623.59 600.99 28.43 o 7 0 1 21.28 29.38 7.30 o -7 1 1 35.16 16.54 9.40 o -6 1 1 15.86 12.61 7.80 o -5 1 1 805.50 768.07 33.87 o -4 1 1 708.32 756.26 49.82 o -3 1 1 1177.40 1161.03 45.28 o -2 1 1 6637.17 7023.34 240.71 o -1 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1048.69 1075.71 29.27 o 5 3 1 1121.13 1116.85 42.59 o 6 3 1 202.30 222.22 12.69 o 8 3 1 219.42 383.59 36.38 o -5 4 1 0.52 0.68 7.82 o -4 4 1 188.60 176.99 13.44 o -3 4 1 1065.47 1029.93 71.74 o -2 4 1 296.54 318.53 24.80 o -1 4 1 1924.50 1931.97 69.16 o 0 4 1 5807.26 7624.72 261.58 o 1 4 1 1779.27 1707.51 69.70 o 2 4 1 2488.22 2136.46 75.85 o 3 4 1 2132.25 1915.09 68.82 o 4 4 1 625.43 604.64 34.62 o 5 4 1 348.95 378.32 17.94 o 6 4 1 294.32 346.57 25.25 o 7 4 1 156.21 195.59 19.80 o -4 5 1 226.12 220.35 23.60 o -3 5 1 340.96 318.12 27.78 o -2 5 1 1375.75 1632.27 93.88 o -1 5 1 909.36 924.71 56.23 o 0 5 1 2453.23 3335.91 117.83 o 1 5 1 1404.86 1215.38 45.58 o 2 5 1 696.89 690.74 27.52 o 3 5 1 974.62 915.83 35.51 o 4 5 1 72.02 61.06 6.07 o 5 5 1 578.31 607.35 27.05 o 6 5 1 1254.72 1523.37 81.90 o 7 5 1 314.41 383.94 31.19 o 8 5 1 132.85 187.97 22.17 o -3 6 1 268.16 259.71 25.90 o -2 6 1 1209.15 1369.44 82.84 o -1 6 1 474.11 454.89 34.13 o 0 6 1 346.67 448.43 20.55 o 1 6 1 776.38 686.15 28.53 o 2 6 1 185.93 182.00 10.62 o 3 6 1 588.18 542.18 23.51 o 4 6 1 2136.59 2076.12 76.52 o 5 6 1 815.80 923.21 53.25 o 6 6 1 274.86 311.72 26.23 o 7 6 1 334.32 452.31 35.61 o 8 6 1 24.81 26.56 13.30 o -2 7 1 164.20 151.02 19.71 o -1 7 1 318.14 318.55 28.26 o 0 7 1 41.61 41.71 11.62 o 1 7 1 976.04 938.90 38.22 o 2 7 1 952.49 904.91 43.58 o 3 7 1 675.92 629.25 27.48 o 4 7 1 848.74 813.57 34.33 o 5 7 1 345.56 366.13 27.99 o 6 7 1 100.93 111.77 15.50 o 7 7 1 80.08 119.64 17.71 o 8 7 1 13.81 22.97 14.49 o -1 8 1 397.54 419.57 35.60 o 0 8 1 394.07 510.81 38.77 o 1 8 1 266.88 264.69 24.31 o 2 8 1 493.39 460.15 27.22 o 3 8 1 626.49 577.62 26.61 o 4 8 1 70.57 80.39 13.32 o 5 8 1 133.09 136.31 16.44 o 6 8 1 14.41 3.31 7.45 o 7 8 1 43.70 82.49 17.61 o 1 9 1 239.30 278.31 26.64 o 2 9 1 142.21 193.76 20.78 o 3 9 1 86.24 84.07 9.53 o 4 9 1 2.80 -0.16 4.91 o 5 9 1 102.27 97.42 14.73 o 6 9 1 125.93 135.02 19.10 o -5 -9 2 111.83 149.40 14.52 o -4 -9 2 20.71 13.55 6.55 o -3 -9 2 51.04 55.04 9.20 o -2 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-5 2 50.52 42.67 8.52 o -1 -5 2 315.89 254.78 20.13 o 0 -5 2 1056.83 1323.35 49.44 o 1 -5 2 56.82 44.86 10.85 o 2 -5 2 186.52 211.73 20.67 o 3 -5 2 233.05 237.79 16.74 o 4 -5 2 8.15 9.32 6.69 o -7 -4 2 3.84 -2.17 3.89 o -6 -4 2 0.82 -2.59 3.39 o -5 -4 2 119.47 111.24 8.07 o -4 -4 2 0.51 -1.17 4.51 o -3 -4 2 504.46 426.63 29.57 o -2 -4 2 866.66 740.23 44.49 o -1 -4 2 119.48 110.88 11.13 o 0 -4 2 716.13 946.30 54.61 o 1 -4 2 818.37 746.33 28.97 o 2 -4 2 5.84 1.45 5.52 o 3 -4 2 165.94 157.76 12.43 o 4 -4 2 40.86 44.05 8.44 o 5 -4 2 0.36 0.77 5.00 o -8 -3 2 0.49 -2.79 8.08 o -7 -3 2 31.74 14.00 8.78 o -6 -3 2 152.55 161.77 16.77 o -4 -3 2 283.26 282.53 12.28 o -3 -3 2 434.78 442.33 28.51 o -2 -3 2 1787.13 1387.05 76.14 o -1 -3 2 1036.88 835.80 47.58 o 0 -3 2 161.98 199.85 15.10 o 1 -3 2 457.62 444.84 28.60 o 2 -3 2 176.95 197.71 34.53 o 3 -3 2 20.48 25.37 5.38 o 4 -3 2 658.16 695.40 33.29 o 5 -3 2 113.63 118.81 11.67 o 6 -3 2 19.35 11.71 6.76 o -8 -2 2 2.56 -5.21 8.17 o -7 -2 2 325.62 339.71 28.84 o -6 -2 2 12.26 -1.13 5.96 o -5 -2 2 267.91 284.49 22.03 o -4 -2 2 3407.42 3396.31 177.09 o -3 -2 2 52.55 66.86 7.44 o -2 -2 2 185.28 167.74 7.51 o -1 -2 2 645.82 477.65 28.87 o 0 -2 2 1274.58 1680.40 83.53 o 1 -2 2 0.86 1.99 1.71 o 2 -2 2 1840.10 2283.01 197.80 o 3 -2 2 537.57 564.14 36.29 o 4 -2 2 43.47 38.32 6.30 o 5 -2 2 421.36 414.10 24.96 o 6 -2 2 1.83 -2.68 5.36 o -7 -1 2 78.12 90.33 16.23 o -6 -1 2 626.86 619.18 42.04 o -5 -1 2 357.29 363.89 18.10 o -4 -1 2 152.21 142.10 13.18 o -3 -1 2 403.11 406.63 25.44 o -2 -1 2 598.11 547.78 31.45 o -1 -1 2 457.30 394.88 12.42 o 0 -1 2 935.97 1315.25 46.64 o 1 -1 2 742.87 757.04 22.98 o 3 -1 2 227.98 218.54 11.63 o 4 -1 2 21.61 17.74 4.23 o 5 -1 2 577.82 575.98 26.93 o 6 -1 2 0.39 -4.60 4.53 o 7 -1 2 7.18 -0.32 5.34 o -7 0 2 11.67 14.42 8.59 o -6 0 2 117.43 119.41 15.31 o -5 0 2 75.66 58.13 11.53 o -4 0 2 47.39 35.82 4.90 o -3 0 2 1163.14 1104.91 42.58 o -1 0 2 757.23 716.80 26.65 o 0 0 2 1399.44 2247.75 56.70 o 1 0 2 2550.35 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8.19 o -2 -2 12 0.18 0.54 5.78 o -1 -2 12 20.40 15.56 6.36 o 0 -2 12 88.55 110.47 16.35 o 1 -2 12 4.46 4.79 7.09 o 3 -2 12 192.86 185.45 21.77 o -2 -1 12 8.45 4.81 5.87 o -1 -1 12 6.11 5.83 5.63 o 0 -1 12 109.03 121.69 15.34 o 1 -1 12 173.62 141.32 16.32 o 2 -1 12 12.13 5.31 7.42 o -2 0 12 46.79 49.82 12.26 o -1 0 12 260.04 215.06 24.24 o 0 0 12 0.41 -6.53 6.88 o 1 0 12 159.41 152.99 17.33 o 2 0 12 5.30 -5.22 6.72 o 3 0 12 0.29 -5.40 6.46 o 4 0 12 82.93 68.81 15.12 o -2 1 12 87.94 79.86 7.89 o -1 1 12 82.31 97.33 17.17 o 0 1 12 17.38 8.57 8.99 o 1 1 12 58.67 51.51 12.21 o 2 1 12 2.63 -1.03 5.92 o 3 1 12 0.97 -1.36 6.90 o 4 1 12 96.83 100.43 10.12 o -1 2 12 4.85 -2.61 7.89 o 0 2 12 20.24 22.22 10.69 o 1 2 12 15.49 5.09 8.17 o 2 2 12 144.18 147.59 16.61 o 3 2 12 168.40 142.57 16.37 o 4 2 12 15.67 5.26 7.45 o 0 3 12 177.39 192.78 20.79 o 1 3 12 56.72 61.67 13.32 o 2 3 12 69.52 58.84 12.56 o 3 3 12 151.25 130.98 15.90 o 4 3 12 18.60 10.57 8.41 o 1 4 12 79.87 66.66 14.52 o 2 4 12 15.71 9.37 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