#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/11/2211112.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_2211112_Fobs loop_ _publ_author_name 'Ding, Rui-Fang' 'Zhu, Jun' 'Zhang, Dao-Dong' 'Yin, Han-Dong' _publ_section_title ; Di-tert-butyl[3-methyl-2-(2-oxidobenzylideneamino)butanoato-\k^3^N,O,O']tin(IV) ; _journal_coeditor_code LH2206 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m3158 _journal_page_last m3159 _journal_volume 62 _journal_year 2006 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 106.609 _cell_angle_gamma 90.000 _cell_length_a 15.5605 _cell_length_b 10.8266 _cell_length_c 13.8127 _exptl_crystal_F_000 928.00 _reflns_d_resolution_high 0.8400 _[local]_cod_data_source_file lh2206Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 040513c in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 321.11 _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+1/2, -z+1/2' '-x, -y, -z' 'x, -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 1 0 0 2885.44 2589.26 94.04 o 2 0 0 74656.91 70214.92 1706.56 o 3 0 0 1990.19 1748.60 50.24 o 4 0 0 28.86 16.62 5.67 o 5 0 0 43572.41 43194.48 700.44 o 6 0 0 2173.24 2011.99 41.76 o 7 0 0 22212.25 22759.75 402.31 o 8 0 0 33.56 47.82 25.65 o 9 0 0 13457.37 13488.49 232.03 o 10 0 0 2945.83 2904.75 75.81 o 11 0 0 2658.69 2939.16 100.67 o 12 0 0 2811.52 2999.98 103.96 o 13 0 0 794.93 714.51 49.14 o 14 0 0 1011.73 1093.52 60.96 o 15 0 0 134.52 149.02 56.90 o 16 0 0 977.90 1074.03 88.36 o 17 0 0 93.07 92.78 51.90 o 1 1 0 9300.02 9950.48 246.80 o 2 1 0 1063.53 1156.86 23.77 o 3 1 0 6023.33 6154.99 94.18 o 4 1 0 984.83 894.68 37.08 o 5 1 0 1188.05 1258.35 37.38 o 6 1 0 7350.48 7098.65 111.85 o 7 1 0 261.56 295.87 14.08 o 8 1 0 1924.41 1852.40 35.19 o 9 1 0 0.97 -7.93 7.93 o 10 1 0 123.40 126.11 13.07 o 11 1 0 21.49 10.58 16.10 o 12 1 0 50.05 21.57 17.08 o 13 1 0 0.51 -16.99 16.99 o 14 1 0 7.87 -14.36 18.19 o 15 1 0 57.90 67.91 26.22 o 16 1 0 4.97 -25.86 25.86 o 17 1 0 33.87 33.54 28.38 o 0 2 0 82199.52 101174.74 3733.79 o 1 2 0 1698.15 2047.03 73.94 o 2 2 0 21448.41 24864.59 502.83 o 3 2 0 291.23 440.91 107.22 o 4 2 0 4915.46 4833.54 105.26 o 5 2 0 11562.27 11960.28 212.74 o 6 2 0 2553.41 2442.87 53.05 o 7 2 0 14689.84 14154.65 305.50 o 8 2 0 1063.20 1100.89 29.37 o 9 2 0 7629.38 7022.47 105.70 o 10 2 0 1688.64 1709.75 43.19 o 11 2 0 3660.02 3624.66 69.89 o 12 2 0 1847.46 1838.32 54.09 o 13 2 0 723.37 686.11 39.36 o 14 2 0 1106.80 1134.33 50.89 o 15 2 0 13.97 6.42 26.01 o 16 2 0 1421.90 1563.48 64.64 o 17 2 0 48.93 52.21 30.57 o 1 3 0 6398.52 7179.75 179.49 o 2 3 0 1150.81 1198.24 32.04 o 3 3 0 2115.35 2152.32 63.88 o 4 3 0 4502.51 4692.56 103.66 o 5 3 0 2554.24 2420.36 59.72 o 6 3 0 4821.18 4529.53 103.91 o 7 3 0 46.41 22.97 12.35 o 8 3 0 6128.19 5823.96 114.76 o 9 3 0 75.44 52.32 10.27 o 10 3 0 4155.27 3979.93 66.96 o 11 3 0 213.97 248.33 28.29 o 12 3 0 641.51 628.68 107.79 o 13 3 0 709.00 610.02 38.34 o 14 3 0 10.94 -11.71 23.07 o 15 3 0 992.39 963.99 60.85 o 16 3 0 34.39 29.51 28.94 o 17 3 0 430.72 529.12 48.14 o 0 4 0 5667.90 5878.97 155.92 o 1 4 0 1710.91 1808.66 50.27 o 2 4 0 3573.62 4156.18 93.90 o 3 4 0 2988.39 3806.86 118.84 o 4 4 0 2941.09 2826.12 68.22 o 5 4 0 6896.74 7413.14 161.00 o 6 4 0 1019.95 1048.80 34.45 o 7 4 0 4732.57 4665.58 109.64 o 8 4 0 218.79 262.73 22.57 o 9 4 0 2190.77 2138.65 82.84 o 10 4 0 327.45 420.96 61.88 o 11 4 0 754.32 710.83 65.62 o 12 4 0 503.53 452.77 49.33 o 13 4 0 157.41 150.41 39.57 o 14 4 0 229.82 280.03 47.35 o 15 4 0 19.41 -23.83 36.25 o 16 4 0 300.67 396.61 56.77 o 1 5 0 21103.84 25230.30 515.76 o 2 5 0 1447.90 1679.95 47.83 o 3 5 0 4446.92 4610.35 106.07 o 4 5 0 10037.81 10788.70 229.29 o 5 5 0 3718.88 3900.17 93.25 o 6 5 0 7388.29 7672.52 169.07 o 7 5 0 18.01 22.78 19.78 o 8 5 0 5569.37 5479.16 163.40 o 9 5 0 1082.36 1049.70 103.39 o 10 5 0 3062.36 3052.94 109.86 o 11 5 0 1768.13 1640.58 76.50 o 12 5 0 736.39 773.70 178.04 o 13 5 0 1673.23 1685.68 84.53 o 14 5 0 166.88 130.27 42.38 o 15 5 0 918.94 1042.52 84.48 o 16 5 0 4.61 -10.53 39.31 o 0 6 0 889.76 864.62 42.49 o 1 6 0 0.13 -13.35 13.35 o 2 6 0 13.84 29.66 14.62 o 3 6 0 74.72 26.20 25.42 o 4 6 0 314.02 283.48 20.70 o 5 6 0 4.01 -1.40 18.59 o 6 6 0 934.75 1020.76 54.26 o 7 6 0 24.44 14.00 21.68 o 8 6 0 76.21 35.80 24.71 o 9 6 0 399.47 361.80 41.99 o 10 6 0 1.52 -21.58 31.26 o 11 6 0 264.96 232.23 42.26 o 12 6 0 0.42 -24.64 31.81 o 13 6 0 121.63 150.53 42.24 o 14 6 0 0.63 -32.07 32.07 o 15 6 0 42.22 24.19 40.19 o 1 7 0 8682.49 9374.08 177.72 o 2 7 0 1783.22 1861.11 127.59 o 3 7 0 9798.36 10593.12 230.79 o 4 7 0 2792.69 2879.81 100.09 o 5 7 0 2298.53 2394.91 89.00 o 6 7 0 5872.08 6110.24 181.07 o 7 7 0 231.34 205.16 34.21 o 8 7 0 3728.52 3750.94 127.30 o 9 7 0 200.78 195.39 37.08 o 10 7 0 2299.96 2165.17 92.39 o 11 7 0 1107.71 1077.69 67.03 o 12 7 0 1478.15 1464.66 92.83 o 13 7 0 906.18 892.72 66.97 o 14 7 0 238.78 286.41 51.82 o 0 8 0 1725.39 1889.72 74.17 o 1 8 0 17.81 -17.82 17.82 o 2 8 0 720.16 673.14 52.20 o 3 8 0 350.42 454.13 43.11 o 4 8 0 341.78 364.61 41.16 o 5 8 0 731.83 757.69 73.60 o 6 8 0 45.25 -3.47 27.19 o 7 8 0 636.24 585.80 49.79 o 8 8 0 18.57 1.74 29.18 o 9 8 0 697.88 678.36 53.40 o 10 8 0 5.52 -17.95 33.77 o 11 8 0 65.51 25.11 37.10 o 12 8 0 68.33 39.29 38.57 o 13 8 0 1.69 -26.70 36.79 o 1 9 0 925.18 895.65 44.06 o 2 9 0 1945.97 1964.69 67.57 o 3 9 0 2767.56 2859.77 86.31 o 4 9 0 2749.00 2854.62 107.91 o 5 9 0 1731.25 1668.11 136.64 o 6 9 0 1314.76 1319.53 71.07 o 7 9 0 1.78 -30.19 30.19 o 8 9 0 1419.08 1379.12 100.08 o 9 9 0 63.24 25.01 36.09 o 10 9 0 1036.93 950.26 66.78 o 11 9 0 145.42 73.12 40.79 o 12 9 0 258.70 221.49 47.03 o 0 10 0 1569.33 1646.88 113.58 o 1 10 0 271.47 262.82 46.13 o 2 10 0 1978.66 2086.25 73.76 o 3 10 0 817.80 811.73 48.40 o 4 10 0 1248.82 1180.33 55.26 o 5 10 0 688.54 662.76 57.52 o 6 10 0 139.43 109.83 39.11 o 7 10 0 906.81 929.90 64.36 o 8 10 0 22.83 -23.79 34.96 o 9 10 0 714.68 651.31 60.48 o 10 10 0 179.09 105.10 67.88 o 11 10 0 248.09 193.60 48.51 o 1 11 0 159.49 141.04 42.36 o 2 11 0 181.45 152.29 40.96 o 3 11 0 431.86 396.53 52.45 o 4 11 0 151.42 117.32 31.09 o 5 11 0 158.95 112.36 31.26 o 6 11 0 153.01 164.83 41.80 o 7 11 0 0.87 -11.51 34.49 o 8 11 0 302.88 309.34 51.99 o 9 11 0 3.47 16.40 39.08 o 0 12 0 1675.15 1704.04 125.56 o 1 12 0 38.65 69.22 40.22 o 2 12 0 1421.11 1466.94 80.98 o 3 12 0 211.44 190.33 45.85 o 4 12 0 491.09 504.43 58.69 o 5 12 0 586.74 592.74 60.94 o 6 12 0 57.74 34.92 36.62 o -17 1 1 149.35 183.89 33.45 o -16 1 1 1003.04 1040.48 70.11 o -15 1 1 816.78 826.12 54.82 o -14 1 1 532.70 564.89 33.12 o -13 1 1 2266.50 2333.19 63.56 o -12 1 1 700.82 729.05 33.46 o -11 1 1 8743.54 8868.88 139.07 o -10 1 1 33.94 18.98 9.84 o -9 1 1 8772.26 8267.30 163.64 o -8 1 1 801.43 652.85 19.65 o -7 1 1 2464.93 2359.09 42.53 o -6 1 1 6541.25 6418.04 99.80 o -5 1 1 4403.36 4142.17 69.56 o -4 1 1 16599.05 17316.05 248.13 o -3 1 1 18497.14 18921.85 294.79 o -2 1 1 22166.36 24946.22 720.73 o -1 1 1 9309.35 11628.02 921.31 o 0 1 1 43847.93 52187.67 1956.10 o 1 1 1 22538.69 25221.56 629.17 o 2 1 1 13785.75 14434.85 361.63 o 3 1 1 193.30 179.44 11.18 o 4 1 1 1862.31 1868.67 39.68 o 5 1 1 20132.40 19460.37 316.65 o 6 1 1 1190.25 1024.81 22.07 o 7 1 1 15287.40 14997.98 210.07 o 8 1 1 3174.68 2807.51 48.61 o 9 1 1 3883.15 3608.93 58.30 o 10 1 1 4968.90 5141.94 80.56 o 11 1 1 56.86 46.40 15.98 o 12 1 1 2785.52 3143.45 65.69 o 13 1 1 46.22 59.75 17.50 o 14 1 1 1942.36 2102.77 62.76 o 15 1 1 194.88 224.56 40.51 o 16 1 1 718.25 785.58 47.87 o 17 1 1 436.40 517.35 45.52 o -17 2 1 194.87 230.68 36.67 o -16 2 1 103.75 81.89 31.73 o -15 2 1 519.05 559.04 41.54 o -14 2 1 106.58 92.98 26.35 o -13 2 1 115.88 124.51 25.71 o -12 2 1 376.44 352.83 29.39 o -11 2 1 21.02 0.85 13.47 o -10 2 1 992.52 844.17 27.85 o -9 2 1 714.59 666.31 24.07 o -8 2 1 2128.44 2084.30 44.10 o -7 2 1 1864.20 1645.17 33.21 o -6 2 1 3869.58 3679.07 71.74 o -5 2 1 1840.45 1748.18 68.30 o -4 2 1 68.44 44.05 8.45 o -3 2 1 7847.48 8012.94 502.03 o -2 2 1 387.91 416.35 24.01 o -1 2 1 3002.09 3174.73 163.73 o 0 2 1 275.77 364.87 16.56 o 1 2 1 73.56 90.62 6.36 o 2 2 1 5837.45 6156.63 275.97 o 3 2 1 2183.57 2115.86 79.80 o 4 2 1 3843.02 4046.39 80.91 o 5 2 1 1147.26 1191.10 29.16 o 6 2 1 3133.50 2807.21 57.39 o 7 2 1 1655.86 1532.41 36.17 o 8 2 1 2172.02 1945.53 37.78 o 9 2 1 364.55 351.14 16.52 o 10 2 1 639.29 601.33 27.25 o 11 2 1 161.89 184.56 17.88 o 12 2 1 11.18 -12.66 12.66 o 13 2 1 149.34 144.81 19.53 o 14 2 1 211.22 198.93 31.96 o 15 2 1 241.21 293.22 37.10 o 16 2 1 136.20 174.11 34.84 o 17 2 1 81.79 55.77 30.66 o -17 3 1 121.54 184.89 34.78 o -16 3 1 824.12 849.07 49.32 o -15 3 1 214.82 289.04 41.65 o -14 3 1 203.85 203.79 31.51 o -13 3 1 837.00 814.50 42.99 o -12 3 1 1.22 -19.09 19.09 o -11 3 1 6208.39 6075.05 123.98 o -10 3 1 168.36 154.56 16.68 o -9 3 1 4082.19 3932.74 74.61 o -8 3 1 3169.67 2939.58 53.73 o -7 3 1 3847.91 3277.43 63.68 o -6 3 1 9196.50 8890.63 152.32 o -5 3 1 1481.69 1800.82 81.38 o -4 3 1 13723.69 14840.91 372.94 o -3 3 1 165.04 194.07 26.79 o -2 3 1 18149.55 20335.09 788.53 o -1 3 1 174.50 164.85 12.75 o 0 3 1 2173.65 2341.71 54.99 o 1 3 1 8533.99 9783.46 203.44 o 2 3 1 1320.71 1742.85 47.00 o 3 3 1 7299.11 8063.88 225.58 o 4 3 1 2305.34 2062.77 52.17 o 5 3 1 9043.37 8943.89 191.03 o 6 3 1 308.02 250.79 33.38 o 7 3 1 8667.31 8950.70 195.13 o 8 3 1 548.20 500.00 25.61 o 9 3 1 3212.69 3147.78 104.51 o 10 3 1 2560.88 2498.07 136.95 o 11 3 1 686.38 623.56 26.50 o 12 3 1 1062.18 1024.09 46.14 o 13 3 1 79.17 70.82 25.66 o 14 3 1 742.62 767.59 45.33 o 15 3 1 193.40 227.77 36.06 o 16 3 1 468.26 561.66 45.51 o -17 4 1 489.75 579.40 103.81 o -16 4 1 200.80 284.24 50.58 o -15 4 1 767.78 728.34 60.60 o -14 4 1 807.69 767.84 57.61 o -13 4 1 439.69 448.06 51.09 o -12 4 1 1339.17 1150.72 64.08 o -11 4 1 455.56 457.18 33.92 o -10 4 1 6042.73 5442.08 165.29 o -9 4 1 2126.06 1972.58 78.43 o -8 4 1 8313.04 7873.23 138.94 o -7 4 1 1192.45 989.02 28.74 o -6 4 1 204.24 202.44 26.27 o -5 4 1 10616.82 11043.08 287.12 o -4 4 1 258.56 332.54 28.42 o -3 4 1 18633.48 19728.44 404.08 o -2 4 1 2327.30 2107.77 91.30 o -1 4 1 15087.81 18150.34 372.13 o 0 4 1 9382.69 11305.46 202.76 o 1 4 1 9469.30 11208.60 234.58 o 2 4 1 2808.20 2783.92 67.20 o 3 4 1 3564.31 4150.46 141.92 o 4 4 1 5998.37 6374.28 159.62 o 5 4 1 1166.18 1239.79 38.98 o 6 4 1 4284.67 4123.10 97.90 o 7 4 1 1147.09 1019.35 37.00 o 8 4 1 4757.07 4283.53 104.85 o 9 4 1 2779.30 2572.67 181.19 o 10 4 1 3032.33 2734.34 101.28 o 11 4 1 1152.26 1068.01 61.72 o 12 4 1 241.32 206.30 41.19 o 13 4 1 926.04 934.22 64.72 o 14 4 1 97.35 81.56 38.88 o 15 4 1 524.88 666.00 61.55 o 16 4 1 354.59 376.44 56.54 o -16 5 1 34.09 26.11 39.38 o -15 5 1 55.74 22.68 38.82 o -14 5 1 5.67 -9.21 35.02 o -13 5 1 221.52 200.04 53.80 o -12 5 1 100.49 136.83 37.25 o -11 5 1 738.46 647.51 68.61 o -10 5 1 13.04 -7.25 26.85 o -9 5 1 545.04 603.35 44.08 o -8 5 1 37.88 29.96 22.72 o -7 5 1 55.22 1.05 19.41 o -6 5 1 3471.84 3709.18 219.44 o -5 5 1 2013.31 2056.46 73.96 o -4 5 1 4086.80 4420.88 125.86 o -3 5 1 2810.20 3616.19 131.46 o -2 5 1 1075.39 996.05 34.40 o -1 5 1 1356.60 1430.76 51.53 o 0 5 1 1896.13 2288.95 52.03 o 1 5 1 913.38 1000.28 34.36 o 2 5 1 799.04 780.21 29.65 o 3 5 1 1663.61 1849.44 51.56 o 4 5 1 418.89 503.83 24.94 o 5 5 1 4135.82 4196.03 99.49 o 6 5 1 47.21 54.19 13.36 o 7 5 1 903.78 857.87 34.40 o 8 5 1 29.82 37.77 25.36 o 9 5 1 144.30 157.43 31.35 o 10 5 1 188.92 144.93 34.58 o 11 5 1 68.18 47.33 29.89 o 12 5 1 258.41 223.33 43.01 o 13 5 1 13.07 0.65 34.10 o 14 5 1 200.51 187.24 49.91 o 15 5 1 7.77 -20.21 36.86 o 16 5 1 42.45 -3.80 40.36 o -15 6 1 336.05 338.40 52.10 o -14 6 1 1069.34 1006.76 147.26 o -13 6 1 344.37 353.55 50.28 o -12 6 1 2434.41 2330.34 98.24 o -11 6 1 265.15 239.21 40.95 o -10 6 1 2917.96 2876.93 106.86 o -9 6 1 150.79 148.08 32.95 o -8 6 1 3884.08 3762.39 123.66 o -7 6 1 2279.82 2148.05 128.24 o -6 6 1 3216.94 3296.14 108.53 o -5 6 1 6720.18 7432.29 207.61 o -4 6 1 39.94 25.08 17.01 o -3 6 1 16430.52 17943.49 373.63 o -2 6 1 1057.78 808.65 103.28 o -1 6 1 15893.26 18061.67 322.70 o 0 6 1 4799.48 5281.88 106.07 o 1 6 1 9800.47 11148.17 239.19 o 2 6 1 5784.50 6132.79 139.20 o 3 6 1 2668.87 2989.56 77.00 o 4 6 1 6722.45 7227.04 161.86 o 5 6 1 61.10 33.95 14.36 o 6 6 1 7401.87 7470.68 405.05 o 7 6 1 444.34 464.18 41.66 o 8 6 1 2116.52 2027.08 82.41 o 9 6 1 1251.16 1174.14 105.60 o 10 6 1 245.87 195.14 48.33 o 11 6 1 2316.14 2174.44 93.77 o 12 6 1 78.48 79.88 35.78 o 13 6 1 1493.50 1559.77 84.66 o 14 6 1 13.86 8.22 38.74 o 15 6 1 580.26 640.69 66.56 o -15 7 1 0.07 -13.72 39.92 o -14 7 1 33.63 69.87 41.60 o -13 7 1 0.99 -34.03 34.03 o -12 7 1 15.94 64.02 35.88 o -11 7 1 38.68 -23.62 27.84 o -10 7 1 1.43 -28.47 28.47 o -9 7 1 45.01 83.04 30.81 o -8 7 1 0.02 -20.66 23.69 o -7 7 1 336.23 457.23 45.05 o -6 7 1 20.51 -1.66 24.57 o -5 7 1 215.12 322.15 36.94 o -4 7 1 187.33 250.27 33.24 o -3 7 1 28.49 -15.66 35.20 o -2 7 1 44.83 50.17 14.64 o -1 7 1 88.51 30.72 18.93 o 0 7 1 45.35 19.11 12.66 o 1 7 1 27.74 24.75 13.68 o 2 7 1 14.90 -1.85 14.63 o 3 7 1 629.59 628.86 31.50 o 4 7 1 46.07 28.68 30.73 o 5 7 1 28.65 75.55 26.11 o 6 7 1 263.97 217.82 35.52 o 7 7 1 0.22 -15.26 24.61 o 8 7 1 143.75 126.57 42.55 o 9 7 1 95.69 40.50 31.56 o 10 7 1 30.89 -29.68 29.68 o 11 7 1 0.11 -1.14 35.32 o 12 7 1 2.98 39.08 36.04 o 13 7 1 83.22 73.22 42.39 o 14 7 1 8.17 -19.61 36.29 o -14 8 1 585.38 600.39 66.33 o -13 8 1 116.86 48.68 41.42 o -12 8 1 1385.87 1238.96 75.17 o -11 8 1 0.08 -32.60 32.60 o -10 8 1 1717.68 1519.48 78.38 o -9 8 1 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