#------------------------------------------------------------------------------ #$Date: 2013-08-28 13:42:33 +0300 (Wed, 28 Aug 2013) $ #$Revision: 88054 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/77/2237748.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_2237748_Fobs loop_ _publ_author_name 'Reichelt, Martin' 'Reuter, Hans' _publ_section_title ; Diacetatodi-tert-butyltin(IV) ; _journal_coeditor_code AA2086 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m254 _journal_volume 69 _journal_year 2013 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 95.462 _cell_angle_gamma 90.000 _cell_length_a 6.1039 _cell_length_b 15.3928 _cell_length_c 15.9601 _exptl_crystal_F_000 712.00 _reflns_d_resolution_high 0.7570 _[local]_cod_data_source_file aa2086Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' MR229_0m in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 253.28 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' 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 2945.89 2692.69 43.95 o 4 0 0 463.45 480.80 23.36 o 6 0 0 3108.67 3182.49 118.99 o 8 0 0 3459.60 3354.98 287.27 o 1 1 0 594.54 561.20 9.14 o 2 1 0 6526.44 6733.26 66.31 o 3 1 0 975.09 959.11 20.52 o 4 1 0 16450.97 16536.36 173.44 o 5 1 0 6.59 -18.15 12.10 o 6 1 0 3663.59 3703.91 100.70 o 7 1 0 66.96 67.61 39.75 o 8 1 0 268.73 145.24 72.97 o 0 2 0 40143.13 41097.46 4415.96 o 1 2 0 12787.71 12452.13 119.03 o 2 2 0 14390.98 14055.47 133.48 o 3 2 0 48.82 32.47 7.38 o 4 2 0 244.85 212.64 12.64 o 5 2 0 299.49 268.37 18.33 o 6 2 0 1209.46 1255.35 51.00 o 7 2 0 883.62 837.04 58.66 o 1 3 0 1986.89 1901.07 25.12 o 2 3 0 2899.69 2801.24 31.26 o 3 3 0 7157.61 7175.54 76.67 o 4 3 0 6550.17 6467.07 77.98 o 5 3 0 1859.60 1794.61 40.92 o 6 3 0 2683.42 2656.93 75.18 o 7 3 0 491.07 448.85 46.42 o 0 4 0 16.57 46.16 16.81 o 1 4 0 1649.93 1487.30 22.34 o 2 4 0 3227.22 3084.63 35.20 o 3 4 0 4465.10 4575.89 52.70 o 4 4 0 629.01 623.27 18.51 o 5 4 0 635.87 703.39 26.32 o 6 4 0 918.57 935.73 42.80 o 7 4 0 1649.24 1539.26 75.99 o 1 5 0 4467.41 4361.86 64.04 o 2 5 0 137.31 127.02 7.86 o 3 5 0 7381.04 7316.45 84.63 o 4 5 0 59.28 29.40 11.04 o 5 5 0 7776.52 7552.42 117.63 o 6 5 0 7.80 0.94 24.55 o 7 5 0 500.85 522.79 53.74 o 0 6 0 1.02 4.37 17.06 o 1 6 0 7824.75 7239.33 117.87 o 2 6 0 264.08 255.11 9.53 o 3 6 0 7227.64 7365.10 90.25 o 4 6 0 64.44 70.58 11.57 o 5 6 0 1804.43 1780.56 45.37 o 6 6 0 93.83 82.66 26.48 o 7 6 0 1541.53 1542.26 109.08 o 1 7 0 2453.63 2274.52 48.19 o 2 7 0 1083.04 1069.04 20.57 o 3 7 0 6277.96 6188.65 79.06 o 4 7 0 5113.91 5065.31 73.64 o 5 7 0 4313.39 4439.91 83.33 o 6 7 0 1415.48 1465.99 61.57 o 7 7 0 419.08 346.75 55.70 o 0 8 0 8277.82 7696.33 358.01 o 1 8 0 16816.49 17027.43 349.43 o 2 8 0 8813.13 9039.23 133.37 o 3 8 0 1074.64 1088.38 30.61 o 4 8 0 101.95 106.40 14.11 o 5 8 0 1179.85 1105.57 41.16 o 6 8 0 870.08 965.26 58.35 o 7 8 0 912.09 892.39 78.92 o 1 9 0 1363.64 1440.51 44.12 o 2 9 0 8421.24 8630.75 130.83 o 3 9 0 1879.05 1948.38 37.11 o 4 9 0 4275.19 4436.31 77.90 o 5 9 0 1826.96 1968.72 55.38 o 6 9 0 3352.08 3557.10 104.04 o 7 9 0 344.47 305.20 64.32 o 0 10 0 17758.61 17389.40 661.19 o 1 10 0 1886.43 1853.37 50.90 o 2 10 0 8152.72 8190.04 134.30 o 3 10 0 35.32 29.40 12.21 o 4 10 0 2.39 -8.67 16.07 o 5 10 0 1.47 2.87 22.68 o 6 10 0 1234.90 1246.07 69.78 o 1 11 0 48.87 30.64 14.08 o 2 11 0 8357.02 8451.89 158.46 o 3 11 0 20.59 32.81 13.76 o 4 11 0 4894.05 5210.08 111.64 o 5 11 0 226.22 148.24 28.90 o 6 11 0 3025.93 3164.31 125.95 o 0 12 0 10116.19 10375.68 435.91 o 1 12 0 398.41 386.19 26.28 o 2 12 0 881.28 885.77 31.30 o 3 12 0 1.79 -6.28 14.31 o 4 12 0 812.47 772.00 38.48 o 5 12 0 29.18 39.95 31.47 o 6 12 0 788.91 562.48 73.69 o 1 13 0 136.01 129.26 21.41 o 2 13 0 1987.55 1976.86 65.80 o 3 13 0 2220.44 2193.06 56.26 o 4 13 0 4277.25 4385.72 107.51 o 5 13 0 603.20 547.59 49.29 o 6 13 0 901.04 950.91 116.89 o 0 14 0 1350.69 1426.55 150.27 o 1 14 0 2389.15 2202.63 81.26 o 2 14 0 1019.76 924.69 57.79 o 3 14 0 162.49 145.08 22.44 o 4 14 0 35.89 46.78 26.32 o 5 14 0 6.31 27.51 39.62 o 1 15 0 2.63 7.72 21.94 o 2 15 0 107.70 116.64 33.18 o 3 15 0 5196.62 5201.18 125.12 o 4 15 0 637.49 611.29 47.96 o 5 15 0 2528.92 2444.91 108.95 o 0 16 0 105.74 68.36 44.37 o 1 16 0 5626.65 5517.94 174.91 o 2 16 0 1.36 -37.07 34.81 o 3 16 0 994.22 959.19 44.30 o 4 16 0 14.63 -22.51 51.48 o 1 17 0 368.06 356.23 40.60 o 2 17 0 53.18 17.61 38.28 o 3 17 0 2823.68 2856.17 114.53 o 4 17 0 168.05 99.57 117.80 o 0 18 0 1073.65 1011.90 73.27 o 1 18 0 3663.36 3729.28 181.21 o 2 18 0 1077.86 1036.41 107.00 o 3 18 0 793.26 673.11 62.63 o 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6.89 o -2 2 1 4401.40 4385.16 44.85 o -1 2 1 27295.52 27150.96 274.21 o 0 2 1 15879.81 15407.64 290.16 o 1 2 1 10958.49 10569.57 104.74 o 2 2 1 2282.93 2277.65 25.37 o 3 2 1 5652.72 5551.34 59.89 o 4 2 1 77.17 93.87 10.36 o 5 2 1 190.37 131.31 15.65 o 6 2 1 416.64 399.79 33.92 o 7 2 1 1362.49 1328.96 68.43 o -7 3 1 177.16 148.13 38.70 o -6 3 1 834.34 854.39 42.40 o -5 3 1 3437.42 3505.25 59.77 o -4 3 1 6980.07 6836.88 82.36 o -3 3 1 6577.14 6594.63 70.37 o -2 3 1 5562.10 5407.62 54.68 o -1 3 1 4571.76 4444.45 53.13 o 0 3 1 513.30 496.97 18.25 o 1 3 1 200.41 245.96 7.40 o 2 3 1 2486.19 2573.84 29.07 o 3 3 1 10151.09 10312.88 106.02 o 4 3 1 5969.12 5846.50 71.18 o 5 3 1 4907.21 4961.34 77.97 o 6 3 1 1415.18 1506.09 64.02 o 7 3 1 1705.68 1681.95 80.50 o -7 4 1 419.80 429.16 47.92 o -6 4 1 1856.60 1968.32 61.50 o -5 4 1 78.37 74.55 15.46 o -4 4 1 91.78 91.49 10.86 o -3 4 1 645.30 702.34 15.62 o -2 4 1 3583.73 3469.08 39.37 o -1 4 1 265.40 268.35 8.64 o 0 4 1 1443.65 1296.71 58.68 o 1 4 1 494.10 451.74 9.33 o 2 4 1 16690.93 16608.75 162.25 o 3 4 1 1436.51 1459.96 23.62 o 4 4 1 550.20 533.47 19.48 o 5 4 1 178.29 144.05 18.15 o 6 4 1 267.41 266.93 30.38 o 7 4 1 445.12 359.96 50.50 o -7 5 1 1.40 31.50 36.64 o -6 5 1 1719.00 1764.44 60.55 o -5 5 1 51.68 46.11 16.46 o -4 5 1 10436.90 10211.52 127.31 o -3 5 1 400.32 429.99 13.40 o -2 5 1 9885.50 9609.04 105.97 o -1 5 1 604.17 607.23 15.42 o 0 5 1 1645.05 1632.53 47.60 o 1 5 1 49.41 39.36 5.59 o 2 5 1 5385.80 5305.84 66.20 o 3 5 1 632.89 599.37 15.13 o 4 5 1 8602.92 8564.14 107.75 o 5 5 1 9.08 -5.18 15.37 o 6 5 1 4680.27 4947.93 112.23 o 7 5 1 93.90 71.68 44.00 o -7 6 1 150.52 183.63 47.23 o -6 6 1 4830.48 4785.45 107.63 o -5 6 1 146.23 124.09 20.15 o -4 6 1 50.88 43.07 11.09 o -3 6 1 33.61 29.99 8.07 o -2 6 1 4557.50 4489.00 58.21 o -1 6 1 45.60 72.93 9.54 o 0 6 1 11530.71 11136.35 303.84 o 1 6 1 2180.66 2251.10 42.10 o 2 6 1 14757.85 14811.87 171.74 o 3 6 1 772.47 762.11 18.79 o 4 6 1 790.03 869.26 23.95 o 5 6 1 231.89 188.41 21.12 o 6 6 1 1074.64 1071.19 51.88 o 7 6 1 14.41 76.53 42.79 o -7 7 1 369.50 344.14 52.86 o -6 7 1 1806.78 1768.57 66.41 o -5 7 1 1381.46 1421.79 42.63 o -4 7 1 6187.14 6250.11 86.74 o -3 7 1 1758.22 1831.24 31.95 o -2 7 1 15662.69 15521.82 204.76 o -1 7 1 1968.54 1917.83 43.29 o 0 7 1 231.86 178.79 36.32 o 1 7 1 2.47 6.46 8.84 o 2 7 1 2655.55 2523.99 37.14 o 3 7 1 1104.22 1088.37 23.28 o 4 7 1 4508.19 4613.93 70.22 o 5 7 1 2776.19 2831.98 64.52 o 6 7 1 3022.29 3101.24 94.58 o 7 7 1 467.84 466.01 66.18 o -7 8 1 1206.20 1285.85 84.37 o -6 8 1 1720.16 1597.78 82.67 o -5 8 1 1772.51 1788.78 50.96 o -4 8 1 678.49 697.64 25.05 o -3 8 1 1217.21 1241.86 27.51 o -2 8 1 8287.62 8608.68 125.85 o -1 8 1 8282.96 8275.75 165.77 o 0 8 1 5945.05 5503.26 263.31 o 1 8 1 12287.20 12176.58 228.10 o 2 8 1 14801.47 14959.87 200.93 o 3 8 1 2779.16 2755.16 47.56 o 4 8 1 181.27 145.50 15.02 o 5 8 1 7.78 17.81 19.11 o 6 8 1 246.30 180.11 34.17 o 7 8 1 1153.82 1179.20 85.94 o -7 9 1 572.78 565.49 61.36 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