#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/11/2011124.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_2011124_Fobs loop_ _publ_author_name 'Howie, R. Alan' 'Wardell, James L.' _publ_section_title ; Diiodobis(4-methylpentan-2-onato-C^4^,O)tin(IV): a comparison with diiodobis(3-methoxy-3-oxopropyl-C,O)tin(IV) ; _journal_issue 7 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 806 _journal_page_last 807 _journal_volume 56 _journal_year 2000 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 108.059 _cell_angle_beta 102.035 _cell_angle_gamma 90.091 _cell_length_a 7.8655 _cell_length_b 14.8464 _cell_length_c 16.4602 _exptl_crystal_F_000 1064.00 _reflns_d_resolution_high 0.7689 _[local]_cod_data_source_file gd1099Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' I2Sn[C(Me)2.CH2.CO.Me]2 (Z=4, P-1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 426.35 _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 32694.86 32817.55 1606.46 o 2 0 0 11018.93 10671.94 504.90 o 3 0 0 25484.83 24008.28 1101.78 o 4 0 0 24779.56 25378.07 907.62 o 5 0 0 895.13 915.10 109.63 o 6 0 0 20485.77 21157.33 866.35 o 7 0 0 472.66 609.93 87.25 o 8 0 0 2179.14 2230.79 141.47 o 9 0 0 86.11 95.87 114.29 o -9 1 0 2.59 -60.22 92.67 o -8 1 0 1735.39 1803.01 131.25 o -7 1 0 189.77 151.18 60.86 o -6 1 0 7851.66 8800.61 417.89 o -5 1 0 330.58 293.13 128.03 o -4 1 0 1.05 30.91 51.04 o -3 1 0 1031.00 1018.77 81.27 o -2 1 0 37339.63 37085.76 1511.20 o -1 1 0 34892.97 35233.90 1408.09 o 0 1 0 0.45 -9.27 9.27 o 1 1 0 19307.95 18771.76 723.07 o 2 1 0 2649.80 2724.08 116.64 o 3 1 0 5558.05 5323.00 172.25 o 4 1 0 0.73 -7.99 30.68 o 5 1 0 2108.24 2007.11 97.84 o 6 1 0 13291.39 13275.04 458.92 o 7 1 0 888.37 971.39 86.71 o 8 1 0 20.54 -41.16 63.59 o 9 1 0 104.32 157.01 92.51 o -9 2 0 339.44 494.95 117.59 o -8 2 0 1547.77 1689.08 119.16 o -7 2 0 4326.39 5098.57 284.12 o -6 2 0 31839.18 34183.99 1494.13 o -5 2 0 451.55 303.95 78.25 o -4 2 0 9938.59 10144.31 380.30 o -3 2 0 6537.05 7372.50 289.33 o -2 2 0 11352.86 10981.82 362.27 o -1 2 0 3340.24 3156.96 93.61 o 0 2 0 134780.70 137922.92 3301.66 o 1 2 0 2081.64 2036.55 61.43 o 2 2 0 16627.10 15132.24 502.82 o 3 2 0 8694.16 7734.18 250.13 o 4 2 0 34485.28 31270.15 1282.96 o 5 2 0 8358.24 8461.78 306.25 o 6 2 0 3459.10 3727.10 218.70 o 7 2 0 314.46 254.73 59.17 o 8 2 0 647.95 539.26 79.67 o 9 2 0 980.89 1295.30 225.20 o -9 3 0 9.35 51.50 113.89 o -8 3 0 5717.75 6460.46 420.01 o -7 3 0 4302.75 5028.15 252.25 o -6 3 0 633.79 618.62 68.07 o -5 3 0 1740.51 1846.00 155.96 o -4 3 0 6304.94 6017.59 275.78 o -3 3 0 32486.48 32738.96 989.24 o -2 3 0 7086.75 6580.46 230.95 o -1 3 0 1167.95 1205.57 40.53 o 0 3 0 12.64 30.88 20.63 o 1 3 0 4525.41 4358.44 114.11 o 2 3 0 10695.21 9901.81 327.01 o 3 3 0 45425.29 40084.88 1181.81 o 4 3 0 1283.14 1192.44 57.51 o 5 3 0 463.50 445.84 72.04 o 6 3 0 1018.49 964.75 74.45 o 7 3 0 1404.46 1292.21 109.53 o 8 3 0 342.78 334.04 136.18 o 9 3 0 112.48 155.64 208.75 o -9 4 0 347.91 316.00 138.41 o -8 4 0 216.67 259.89 86.97 o -7 4 0 10652.06 13094.51 594.68 o -6 4 0 6642.86 7558.58 295.50 o -5 4 0 5804.90 6109.32 280.17 o -4 4 0 25581.40 26997.27 1007.70 o -3 4 0 3958.52 3910.75 220.10 o -2 4 0 16367.90 16060.14 510.60 o -1 4 0 11266.02 10819.61 258.90 o 0 4 0 66.77 144.70 21.98 o 1 4 0 19600.95 20707.85 725.01 o 2 4 0 14671.62 13492.91 415.43 o 3 4 0 122.05 140.89 31.14 o 4 4 0 8.03 4.01 28.70 o 5 4 0 1976.91 1827.36 138.96 o 6 4 0 4230.95 4450.69 310.51 o 7 4 0 3941.03 3531.48 189.61 o 8 4 0 829.97 791.49 106.12 o 9 4 0 1159.64 892.30 293.01 o -9 5 0 81.45 148.88 164.34 o -8 5 0 3114.45 3695.43 236.84 o -7 5 0 308.39 422.24 96.58 o -6 5 0 239.39 262.63 107.51 o -5 5 0 2453.45 2338.10 120.21 o -4 5 0 10717.96 10454.36 429.94 o -3 5 0 52264.48 51272.05 1545.77 o -2 5 0 8254.30 7718.56 233.93 o -1 5 0 10698.41 10452.13 264.56 o 0 5 0 59.12 71.98 29.77 o 1 5 0 45504.66 44789.35 1014.32 o 2 5 0 12477.50 11533.86 328.59 o 3 5 0 589.60 558.31 48.07 o 4 5 0 2.91 -25.89 25.89 o 5 5 0 1256.64 1391.10 82.03 o 6 5 0 1131.49 1079.44 85.16 o 7 5 0 3766.29 3729.78 207.47 o 8 5 0 792.07 649.98 101.60 o 9 5 0 63.07 161.71 379.82 o -9 6 0 39.03 -84.72 118.56 o -8 6 0 655.88 670.79 91.14 o -7 6 0 12590.99 13540.39 919.91 o -6 6 0 498.38 427.77 66.86 o -5 6 0 23862.22 23611.61 1274.46 o -4 6 0 41926.19 42471.59 1347.04 o -3 6 0 25158.39 25197.54 816.28 o -2 6 0 4130.91 4135.66 144.40 o -1 6 0 55779.40 56708.16 1745.89 o 0 6 0 47138.16 52902.84 1220.54 o 1 6 0 6254.87 7452.27 273.41 o 2 6 0 3920.25 3517.52 172.25 o 3 6 0 55.35 98.24 43.68 o 4 6 0 1076.05 988.49 93.20 o 5 6 0 13104.45 13353.13 361.21 o 6 6 0 5075.43 5536.83 394.69 o 7 6 0 6971.82 6631.96 431.11 o 8 6 0 3061.70 2860.35 364.77 o 9 6 0 1.05 -76.87 380.44 o -9 7 0 75.98 266.80 266.80 o -8 7 0 467.66 398.69 106.58 o -7 7 0 1021.72 874.70 139.50 o -6 7 0 1859.82 1731.40 161.32 o -5 7 0 803.32 877.70 106.74 o -4 7 0 1837.50 1956.86 130.62 o -3 7 0 5488.41 5625.03 227.65 o -2 7 0 20.75 90.16 45.30 o -1 7 0 312.31 275.98 36.60 o 0 7 0 135.43 158.51 30.94 o 1 7 0 32821.31 34526.06 1249.44 o 2 7 0 13303.85 12817.01 335.97 o 3 7 0 7911.95 7870.88 443.23 o 4 7 0 5973.98 6008.53 200.98 o 5 7 0 5275.50 5063.82 198.84 o 6 7 0 10426.59 10703.93 638.69 o 7 7 0 91.06 31.79 82.90 o 8 7 0 146.99 112.28 176.99 o -9 8 0 735.62 592.97 343.43 o -8 8 0 98.36 43.91 133.21 o -7 8 0 12620.91 14802.86 764.28 o -6 8 0 4980.95 5558.74 230.02 o -5 8 0 5523.19 5549.16 263.05 o -4 8 0 6201.66 6556.05 344.18 o -3 8 0 6675.21 6347.86 269.29 o -2 8 0 428.82 414.86 60.56 o -1 8 0 47497.99 51224.54 1733.12 o 0 8 0 57418.87 66300.48 1586.40 o 1 8 0 1456.44 1358.58 73.05 o 2 8 0 1.40 4.11 41.47 o 3 8 0 1.01 18.08 67.40 o 4 8 0 3323.93 3144.06 131.17 o 5 8 0 1264.94 1229.43 89.97 o 6 8 0 28.32 150.95 104.01 o 7 8 0 5331.76 5193.31 361.06 o 8 8 0 955.01 914.71 262.81 o -9 9 0 0.19 -528.66 528.66 o -8 9 0 1140.57 1520.83 391.64 o -7 9 0 537.82 472.65 75.28 o -6 9 0 871.79 832.61 103.75 o -5 9 0 516.41 501.12 84.11 o -4 9 0 608.63 582.32 61.30 o -3 9 0 8.47 -58.11 58.11 o -2 9 0 10243.78 10889.47 371.72 o -1 9 0 133.38 97.53 36.86 o 0 9 0 216.32 214.61 40.41 o 1 9 0 3535.64 3787.49 147.48 o 2 9 0 583.31 550.94 74.31 o 3 9 0 1270.47 1070.83 71.78 o 4 9 0 2357.73 2383.97 125.50 o 5 9 0 2137.28 2336.07 160.73 o 6 9 0 3232.12 3243.29 287.21 o 7 9 0 381.29 749.81 342.17 o 8 9 0 1871.73 2759.08 604.20 o -8 10 0 421.78 625.05 328.58 o -7 10 0 8460.36 9056.72 634.75 o -6 10 0 5473.44 5952.84 429.29 o -5 10 0 363.24 365.70 57.13 o -4 10 0 41.76 42.63 47.82 o -3 10 0 111.85 127.82 30.95 o -2 10 0 1170.16 1272.49 98.49 o -1 10 0 2429.32 2655.81 126.40 o 0 10 0 2269.15 2616.61 118.28 o 1 10 0 7444.35 8383.62 377.86 o 2 10 0 155.27 240.60 64.58 o 3 10 0 3505.19 3735.19 212.84 o 4 10 0 428.70 538.99 72.54 o 5 10 0 7.88 -26.96 63.34 o 6 10 0 4258.60 3963.21 418.98 o 7 10 0 5715.32 5790.46 816.08 o -8 11 0 1512.24 1546.86 406.48 o -7 11 0 1913.95 2053.62 379.34 o -6 11 0 7837.71 9047.14 647.19 o -5 11 0 1849.00 2088.20 183.35 o -4 11 0 5352.29 5626.14 288.56 o -3 11 0 7848.31 7671.64 410.67 o -2 11 0 1120.98 1076.28 91.20 o -1 11 0 6124.38 6616.13 221.66 o 0 11 0 204.56 223.48 57.87 o 1 11 0 1042.52 908.89 96.01 o 2 11 0 3600.36 3814.72 210.24 o 3 11 0 3427.67 3551.41 241.38 o 4 11 0 66.33 101.54 80.58 o 5 11 0 498.17 550.13 133.84 o 6 11 0 5.89 195.16 342.15 o 7 11 0 514.75 407.65 358.24 o -7 12 0 4130.73 4677.48 663.80 o -6 12 0 0.52 -175.40 175.40 o -5 12 0 5853.10 6268.60 373.39 o -4 12 0 877.76 741.36 87.26 o -3 12 0 95.25 105.27 57.30 o -2 12 0 371.11 332.25 64.89 o -1 12 0 163.72 94.90 46.48 o 0 12 0 12794.00 14722.40 523.71 o 1 12 0 18420.43 21921.78 1040.52 o 2 12 0 395.88 405.04 80.48 o 3 12 0 5941.39 6130.07 423.80 o 4 12 0 6587.59 5720.66 440.88 o 5 12 0 3538.02 3663.40 605.04 o 6 12 0 1187.24 1627.09 537.42 o 7 12 0 5672.98 5772.76 979.23 o -7 13 0 0.37 474.31 442.20 o -6 13 0 2097.91 1917.76 463.38 o -5 13 0 1941.15 1953.62 215.00 o -4 13 0 5031.84 4960.33 392.33 o -3 13 0 4124.40 4184.69 258.06 o -2 13 0 5536.14 5292.33 241.61 o -1 13 0 9320.83 10323.52 471.22 o 0 13 0 129.15 166.54 60.54 o 1 13 0 7412.28 7928.91 481.20 o 2 13 0 1466.33 1438.88 152.81 o 3 13 0 4215.69 3759.88 350.93 o 4 13 0 1839.17 1737.23 326.83 o 5 13 0 800.06 1137.78 308.84 o 6 13 0 197.62 49.41 471.86 o -6 14 0 339.79 -64.23 303.87 o -5 14 0 5348.27 6178.49 855.62 o -4 14 0 421.35 514.21 111.73 o -3 14 0 2295.70 1888.79 226.74 o -2 14 0 158.42 172.65 63.55 o -1 14 0 2596.94 2802.12 186.82 o 0 14 0 5.76 -64.10 79.86 o 1 14 0 1694.46 1901.01 165.52 o 2 14 0 2190.72 2613.77 326.46 o 3 14 0 1636.39 1756.69 360.79 o 4 14 0 2739.90 2549.55 329.92 o 5 14 0 3071.07 3952.31 747.70 o -6 15 0 75.91 335.97 734.94 o -5 15 0 305.65 -193.93 274.23 o -4 15 0 403.42 119.51 197.27 o -3 15 0 1353.11 1004.47 350.89 o -2 15 0 25.41 126.42 85.07 o -1 15 0 1967.60 2078.81 262.12 o 0 15 0 32.47 -23.22 95.74 o 1 15 0 1315.73 1467.21 188.41 o 2 15 0 792.78 437.70 282.90 o 3 15 0 5904.73 5275.96 573.13 o 4 15 0 3317.32 3055.21 584.59 o 5 15 0 985.34 1025.38 455.86 o -5 16 0 4.66 -332.01 540.39 o -4 16 0 1771.91 1295.20 263.67 o -3 16 0 0.30 38.09 192.51 o -2 16 0 0.22 21.00 151.93 o -1 16 0 543.16 572.73 151.88 o 0 16 0 120.15 223.54 128.67 o 1 16 0 33.64 38.67 124.47 o 2 16 0 3249.96 2524.32 333.95 o 3 16 0 344.78 568.22 259.40 o 4 16 0 193.35 454.56 340.92 o -4 17 0 41.17 23.43 694.18 o -3 17 0 1761.26 1535.52 338.45 o -2 17 0 595.57 489.19 370.60 o -1 17 0 444.50 504.43 217.05 o 0 17 0 19.14 -19.06 183.80 o 1 17 0 574.08 735.64 334.15 o 2 17 0 1652.92 1268.91 358.31 o 3 17 0 285.66 276.69 324.87 o -2 18 0 166.90 -66.70 335.98 o -1 18 0 1553.23 761.08 389.19 o 0 18 0 7121.83 8229.54 908.99 o 1 18 0 1317.73 1097.60 332.62 o -1 -18 1 1000.35 869.12 425.60 o 0 -18 1 104.93 -26.02 239.23 o 1 -18 1 24.86 -54.38 168.66 o 2 -18 1 2777.83 1843.80 536.33 o 3 -18 1 672.46 416.31 465.72 o -3 -17 1 2097.08 2353.89 502.91 o -2 -17 1 1103.29 1363.91 373.10 o -1 -17 1 1214.32 1239.24 272.22 o 0 -17 1 49.79 -141.22 145.83 o 1 -17 1 231.83 207.21 199.49 o 2 -17 1 164.60 228.88 140.49 o 3 -17 1 999.78 758.91 263.22 o 4 -17 1 564.38 352.77 246.38 o -4 -16 1 7238.98 7634.56 1120.51 o -3 -16 1 746.84 534.94 203.62 o -2 -16 1 346.85 290.97 176.75 o -1 -16 1 1173.81 919.89 153.01 o 0 -16 1 9513.27 10682.75 908.78 o 1 -16 1 1292.76 1062.35 121.79 o 2 -16 1 3378.36 3124.77 314.97 o 3 -16 1 949.12 593.61 226.21 o 4 -16 1 6.96 -112.33 227.27 o 5 -16 1 105.06 -32.12 401.44 o -5 -15 1 417.10 161.82 373.05 o -4 -15 1 187.77 -97.58 259.40 o -3 -15 1 4.67 119.05 164.12 o -2 -15 1 655.73 925.45 238.42 o -1 -15 1 2695.91 2760.46 260.52 o 0 -15 1 9.72 73.77 86.37 o 1 -15 1 1835.96 1956.91 156.10 o 2 -15 1 5305.48 4764.52 366.09 o 3 -15 1 0.13 -7.91 126.32 o 4 -15 1 136.62 184.51 155.29 o 5 -15 1 29.73 96.34 240.86 o 6 -15 1 865.15 -492.91 492.91 o -6 -14 1 2792.10 3428.07 991.10 o -5 -14 1 72.32 161.81 307.56 o -4 -14 1 5345.27 5058.90 551.28 o -3 -14 1 1080.69 1282.41 182.25 o -2 -14 1 59.52 43.99 98.31 o -1 -14 1 4499.68 4904.73 315.51 o 0 -14 1 33945.38 39269.25 1690.28 o 1 -14 1 8357.50 8279.77 404.24 o 2 -14 1 3659.78 3569.06 194.02 o 3 -14 1 3595.53 3269.90 208.26 o 4 -14 1 5527.24 5818.30 512.75 o 5 -14 1 1793.61 1959.67 578.26 o 6 -14 1 1472.53 1257.75 350.89 o -6 -13 1 2630.35 1802.99 536.32 o -5 -13 1 1095.07 1085.95 357.04 o -4 -13 1 60.99 145.99 100.23 o -3 -13 1 0.74 -63.45 90.41 o -2 -13 1 9184.77 9503.55 494.85 o -1 -13 1 10438.85 12085.43 551.16 o 0 -13 1 18.00 -0.05 59.01 o 1 -13 1 110.57 160.50 66.63 o 2 -13 1 373.88 311.74 59.51 o 3 -13 1 7208.64 6958.31 379.87 o 4 -13 1 1024.36 906.11 115.71 o 5 -13 1 7.10 65.91 74.94 o 6 -13 1 2558.34 2802.75 621.60 o 7 -13 1 221.12 487.92 457.04 o -7 -12 1 101.94 -195.16 374.27 o -6 -12 1 3935.29 3961.68 584.67 o -5 -12 1 122.11 14.93 161.56 o -4 -12 1 1173.02 926.83 144.26 o -3 -12 1 0.41 -18.19 98.07 o -2 -12 1 860.46 866.21 87.09 o -1 -12 1 1.03 -58.31 58.31 o 0 -12 1 10346.14 11928.02 479.14 o 1 -12 1 240.25 197.66 58.43 o 2 -12 1 7832.65 7837.00 295.07 o 3 -12 1 2757.22 2585.01 139.38 o 4 -12 1 7914.31 8394.42 457.81 o 5 -12 1 5008.70 5267.98 390.32 o 6 -12 1 1664.94 1446.88 195.12 o 7 -12 1 14.18 205.04 268.04 o -7 -11 1 2037.21 2015.33 552.33 o -6 -11 1 1.46 -116.79 211.72 o -5 -11 1 110.14 90.29 107.17 o -4 -11 1 1455.30 1308.18 126.64 o -3 -11 1 15006.03 15440.58 862.23 o -2 -11 1 54.13 103.02 55.71 o -1 -11 1 6993.93 7962.40 314.45 o 0 -11 1 18.56 43.76 49.48 o 1 -11 1 10.39 104.02 48.89 o 2 -11 1 2923.63 2749.20 125.71 o 3 -11 1 16804.06 17060.30 765.72 o 4 -11 1 779.01 807.38 87.05 o 5 -11 1 36.16 27.63 58.81 o 6 -11 1 838.23 641.13 107.67 o 7 -11 1 1311.12 1387.46 363.23 o 8 -11 1 1710.82 1639.59 437.39 o -8 -10 1 338.68 -81.53 342.17 o -7 -10 1 1574.52 2290.71 454.68 o -6 -10 1 1129.12 843.19 196.06 o -5 -10 1 5082.26 4749.36 505.10 o -4 -10 1 12353.15 12137.46 541.63 o -3 -10 1 559.04 468.35 71.97 o -2 -10 1 522.76 622.07 67.50 o -1 -10 1 2558.84 2777.91 119.24 o 0 -10 1 11356.93 13212.44 419.24 o 1 -10 1 7059.00 8404.48 319.21 o 2 -10 1 14316.09 13936.63 440.10 o 3 -10 1 173.81 158.49 62.48 o 4 -10 1 1684.58 1736.00 95.40 o 5 -10 1 1665.57 1853.88 115.22 o 6 -10 1 3952.91 4682.92 324.08 o 7 -10 1 224.40 204.24 142.67 o 8 -10 1 735.05 859.80 344.66 o -8 -9 1 1078.36 1463.98 487.99 o -7 -9 1 151.50 112.31 157.90 o -6 -9 1 317.36 106.92 243.35 o -5 -9 1 40.17 33.88 44.59 o -4 -9 1 2738.75 2372.71 144.02 o -3 -9 1 20253.81 19831.70 686.14 o -2 -9 1 2945.04 2834.50 124.49 o -1 -9 1 552.32 484.11 58.59 o 0 -9 1 35.12 37.17 47.92 o 1 -9 1 22383.45 25717.99 621.00 o 2 -9 1 16018.67 16776.05 520.58 o 3 -9 1 528.91 481.87 49.35 o 4 -9 1 601.99 789.70 80.17 o 5 -9 1 644.83 493.51 119.53 o 6 -9 1 2284.97 2052.31 213.59 o 7 -9 1 871.43 949.62 138.82 o 8 -9 1 2758.31 2705.73 299.66 o -8 -8 1 563.65 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