#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/57/2205706.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_2205706_Fobs loop_ _publ_author_name 'Hong, Min' 'Yin, Handong' 'Wang, Daqi' 'Gao, Zhongjun' _publ_section_title ; Bis(4-fluorobenzyl)tin(IV) ester of pyruvic acid salicylhydrazone ; _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m801 _journal_page_last m803 _journal_volume 61 _journal_year 2005 _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 92.578 _cell_angle_gamma 90.000 _cell_length_a 11.0631 _cell_length_b 18.3132 _cell_length_c 12.6147 _exptl_crystal_F_000 1216.00 _reflns_d_resolution_high 0.8401 _[local]_cod_data_source_file fl6151Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 041121a in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 359.86 _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 11198.92 12561.60 224.30 o 4 0 0 9939.15 10436.74 157.28 o 6 0 0 20880.20 23237.46 323.83 o 8 0 0 984.82 987.91 53.33 o 10 0 0 131.69 94.51 47.56 o 12 0 0 1868.65 1758.44 131.75 o 1 1 0 24046.39 23846.66 879.40 o 2 1 0 13892.26 14038.40 132.64 o 3 1 0 4346.30 4443.40 55.42 o 4 1 0 1729.36 1627.85 33.25 o 5 1 0 2843.78 2928.95 52.24 o 6 1 0 5427.91 5541.95 81.05 o 7 1 0 5326.39 5455.04 85.70 o 8 1 0 542.41 606.94 32.11 o 9 1 0 122.48 87.55 22.15 o 10 1 0 1044.70 1017.60 52.61 o 11 1 0 424.43 387.13 53.82 o 12 1 0 49.26 2.80 34.99 o 13 1 0 226.42 322.25 61.90 o 0 2 0 1771.02 1901.15 33.26 o 1 2 0 10948.69 10817.54 177.72 o 2 2 0 4517.26 5087.34 97.91 o 3 2 0 129495.98 117416.42 1572.04 o 4 2 0 8566.34 9274.39 104.22 o 5 2 0 2387.95 2561.57 47.17 o 6 2 0 2180.79 2162.70 58.38 o 7 2 0 476.08 501.35 27.01 o 8 2 0 13.66 -7.19 13.84 o 9 2 0 5303.28 5715.69 117.37 o 10 2 0 22.45 -8.34 24.82 o 11 2 0 1787.64 1907.89 91.55 o 12 2 0 77.89 18.46 39.06 o 13 2 0 55.13 43.93 44.92 o 1 3 0 4281.40 4181.06 45.82 o 2 3 0 16659.65 16191.84 208.27 o 3 3 0 2902.26 3268.57 57.24 o 4 3 0 35932.49 37856.00 673.92 o 5 3 0 10553.16 11078.77 108.97 o 6 3 0 32.41 17.43 14.56 o 7 3 0 17.43 12.98 14.15 o 8 3 0 3920.00 3807.37 73.05 o 9 3 0 1111.66 1029.56 59.32 o 10 3 0 1036.33 1008.19 53.56 o 11 3 0 338.39 297.73 74.65 o 12 3 0 83.58 70.37 38.34 o 13 3 0 31.05 -16.94 59.41 o 0 4 0 56341.88 50274.92 775.48 o 1 4 0 1711.10 1701.40 27.21 o 2 4 0 11916.95 12002.36 113.47 o 3 4 0 4185.99 4189.01 52.77 o 4 4 0 7658.81 8151.12 99.25 o 5 4 0 2889.07 2991.10 51.70 o 6 4 0 27501.04 29704.56 281.37 o 7 4 0 483.34 471.73 37.85 o 8 4 0 942.29 865.49 43.40 o 9 4 0 680.00 670.98 45.85 o 10 4 0 932.04 948.83 51.66 o 11 4 0 255.57 237.38 39.31 o 12 4 0 791.80 797.47 111.22 o 1 5 0 810.96 668.28 23.70 o 2 5 0 9225.88 9849.57 100.24 o 3 5 0 208.94 251.12 11.57 o 4 5 0 10.53 0.52 8.44 o 5 5 0 15460.18 15853.72 165.13 o 6 5 0 29.37 34.68 14.40 o 7 5 0 12657.55 12849.32 222.47 o 8 5 0 513.75 536.47 40.71 o 9 5 0 131.43 110.24 34.28 o 10 5 0 94.68 79.09 27.73 o 11 5 0 918.36 985.65 74.78 o 12 5 0 186.33 158.15 49.32 o 0 6 0 1662.95 1598.38 31.38 o 1 6 0 48.47 51.99 11.92 o 2 6 0 801.74 824.23 22.44 o 3 6 0 11888.99 11824.32 116.43 o 4 6 0 6108.26 6170.27 76.03 o 5 6 0 2605.86 2657.59 47.72 o 6 6 0 3843.33 3674.33 62.33 o 7 6 0 4219.60 4260.59 89.55 o 8 6 0 1934.40 1951.38 63.24 o 9 6 0 3674.03 3822.63 95.81 o 10 6 0 62.47 32.00 32.05 o 11 6 0 172.94 187.87 71.40 o 12 6 0 994.14 1108.97 79.92 o 1 7 0 567.65 555.47 19.36 o 2 7 0 17867.57 18386.01 238.38 o 3 7 0 2441.20 2575.46 35.97 o 4 7 0 8510.84 8515.47 86.56 o 5 7 0 719.45 644.25 23.71 o 6 7 0 24.83 27.18 15.11 o 7 7 0 475.49 476.90 34.56 o 8 7 0 3396.78 3346.34 111.28 o 9 7 0 41.72 -18.03 30.92 o 10 7 0 3704.67 3668.57 131.52 o 11 7 0 0.11 -12.47 31.55 o 12 7 0 62.40 2.79 46.83 o 0 8 0 12487.02 13173.30 149.71 o 1 8 0 8009.29 8226.31 91.91 o 2 8 0 7753.42 8420.86 97.93 o 3 8 0 2231.71 2071.49 41.57 o 4 8 0 1956.18 2148.94 35.64 o 5 8 0 1530.93 1602.85 35.82 o 6 8 0 2295.85 2143.31 88.36 o 7 8 0 539.97 583.68 54.17 o 8 8 0 386.42 405.15 53.12 o 9 8 0 4295.73 4470.13 141.15 o 10 8 0 514.74 544.38 65.16 o 11 8 0 1135.24 1185.52 81.63 o 12 8 0 324.72 184.77 51.80 o 1 9 0 13284.85 14014.19 129.15 o 2 9 0 197.06 175.71 16.24 o 3 9 0 568.80 595.11 26.30 o 4 9 0 1427.06 1488.24 46.97 o 5 9 0 2657.32 2678.93 86.65 o 6 9 0 5.12 -8.72 20.56 o 7 9 0 2783.93 2849.94 160.18 o 8 9 0 360.92 375.93 50.83 o 9 9 0 203.55 145.28 42.22 o 10 9 0 685.36 767.51 75.25 o 11 9 0 807.66 901.21 83.38 o 0 10 0 6801.04 6368.65 91.90 o 1 10 0 2062.33 2271.85 33.45 o 2 10 0 10248.65 11059.04 127.82 o 3 10 0 1132.79 1149.08 34.03 o 4 10 0 2189.61 2107.82 46.76 o 5 10 0 656.16 588.28 33.94 o 6 10 0 2335.71 2260.55 86.94 o 7 10 0 5.04 5.75 26.74 o 8 10 0 2034.03 1989.12 91.11 o 9 10 0 411.36 400.84 72.01 o 10 10 0 119.14 104.49 44.02 o 11 10 0 175.77 187.98 51.90 o 1 11 0 2243.03 2232.58 42.21 o 2 11 0 6200.94 6328.15 80.08 o 3 11 0 1894.59 1956.54 46.71 o 4 11 0 5718.40 5878.74 106.21 o 5 11 0 412.71 439.00 36.03 o 6 11 0 73.84 49.54 27.18 o 7 11 0 1696.60 1807.54 84.95 o 8 11 0 737.70 778.50 65.60 o 9 11 0 127.65 129.63 44.25 o 10 11 0 867.24 909.54 78.07 o 11 11 0 239.66 243.22 56.16 o 0 12 0 761.99 775.83 45.68 o 1 12 0 2165.40 2222.48 43.98 o 2 12 0 39.40 23.48 11.29 o 3 12 0 6523.57 6642.13 96.72 o 4 12 0 271.78 227.64 29.01 o 5 12 0 4501.24 4696.66 99.62 o 6 12 0 37.99 12.59 25.80 o 7 12 0 321.69 277.49 45.45 o 8 12 0 1.44 -28.19 28.19 o 9 12 0 1217.28 1342.16 83.36 o 10 12 0 42.74 19.29 36.99 o 1 13 0 2047.10 2095.93 53.46 o 2 13 0 4120.23 4214.47 67.12 o 3 13 0 37.70 19.70 13.52 o 4 13 0 4695.09 4857.77 100.02 o 5 13 0 1068.88 1159.09 54.03 o 6 13 0 247.20 241.97 42.91 o 7 13 0 1642.48 1675.93 84.65 o 8 13 0 682.41 656.61 126.51 o 9 13 0 36.30 5.81 37.63 o 10 13 0 470.49 504.99 68.88 o 0 14 0 1693.06 1604.37 69.81 o 1 14 0 23.82 23.32 16.37 o 2 14 0 2491.66 2504.48 64.26 o 3 14 0 690.44 643.92 35.94 o 4 14 0 1.65 -6.71 17.90 o 5 14 0 71.17 36.62 22.69 o 6 14 0 3403.85 3466.06 93.08 o 7 14 0 1.86 -13.69 28.95 o 8 14 0 1902.95 1766.42 93.45 o 9 14 0 22.46 -9.03 35.03 o 10 14 0 26.11 -21.74 37.15 o 1 15 0 3602.48 3673.58 77.39 o 2 15 0 1755.41 1747.66 53.27 o 3 15 0 31.09 9.01 19.31 o 4 15 0 1163.40 1172.79 45.05 o 5 15 0 1231.35 1233.37 68.23 o 6 15 0 21.72 1.13 24.88 o 7 15 0 1382.50 1496.38 84.28 o 8 15 0 694.35 607.45 144.37 o 9 15 0 107.31 50.29 42.12 o 0 16 0 2890.62 2909.28 204.88 o 1 16 0 644.35 649.99 38.12 o 2 16 0 242.46 215.11 31.64 o 3 16 0 1821.57 1933.41 68.47 o 4 16 0 963.30 917.36 65.25 o 5 16 0 2045.44 2009.54 107.06 o 6 16 0 559.82 571.73 49.65 o 7 16 0 184.34 130.83 47.62 o 8 16 0 48.98 30.39 36.71 o 1 17 0 161.60 194.55 53.86 o 2 17 0 1867.31 1982.42 71.09 o 3 17 0 89.62 49.30 25.71 o 4 17 0 1582.74 1600.15 67.28 o 5 17 0 112.01 93.58 30.66 o 6 17 0 54.29 21.52 31.10 o 7 17 0 34.95 -47.32 49.98 o 8 17 0 435.29 458.97 64.11 o 0 18 0 1640.00 1564.93 78.98 o 1 18 0 709.55 750.83 54.16 o 2 18 0 443.52 425.30 43.74 o 3 18 0 862.94 820.79 54.53 o 4 18 0 325.38 280.48 38.95 o 5 18 0 301.51 320.74 41.46 o 6 18 0 728.93 874.33 65.51 o 7 18 0 167.29 162.40 73.34 o 1 19 0 1642.91 1562.69 66.67 o 2 19 0 32.17 13.13 24.95 o 3 19 0 0.08 -10.89 22.74 o 4 19 0 4.39 -24.01 24.01 o 5 19 0 815.21 905.73 57.97 o 6 19 0 1.27 -9.99 28.09 o 0 20 0 1091.93 1104.48 97.78 o 1 20 0 282.67 373.90 55.91 o 2 20 0 249.75 291.18 48.62 o 3 20 0 557.39 608.41 54.42 o 4 20 0 242.47 243.50 39.98 o 5 20 0 49.64 31.34 30.79 o 1 21 0 115.64 75.45 38.46 o 2 21 0 793.71 798.80 75.82 o 3 21 0 3.33 14.15 29.47 o -13 0 1 621.17 689.66 105.40 o -11 0 1 439.62 469.90 84.10 o -9 0 1 237.88 253.06 39.49 o -7 0 1 15031.97 15063.47 265.07 o -5 0 1 16582.16 17049.47 245.80 o -3 0 1 307.43 439.14 34.25 o -1 0 1 62600.91 47939.59 818.91 o 1 0 1 39222.64 36933.11 609.86 o 3 0 1 27952.46 27262.19 337.75 o 5 0 1 19864.73 19810.38 273.05 o 7 0 1 3724.69 3618.15 93.00 o 9 0 1 183.69 158.95 50.16 o 11 0 1 2182.68 2321.72 146.26 o 13 0 1 534.89 392.69 92.45 o -13 1 1 5.02 -18.73 39.92 o -12 1 1 393.37 300.73 56.08 o -11 1 1 1743.89 1666.68 87.22 o -10 1 1 321.64 359.78 42.76 o -9 1 1 882.06 842.75 38.58 o -8 1 1 3941.75 3854.50 75.40 o -7 1 1 939.37 822.23 35.32 o -6 1 1 466.85 438.14 26.37 o -5 1 1 4518.19 4240.01 65.36 o -4 1 1 9228.88 10233.34 111.47 o -3 1 1 20944.17 21710.10 286.83 o -2 1 1 18063.56 16861.28 310.07 o -1 1 1 10889.61 10948.66 296.40 o 0 1 1 35128.39 31984.22 1568.62 o 1 1 1 17749.35 18616.09 187.58 o 2 1 1 34123.79 33666.47 328.78 o 3 1 1 4131.84 3863.56 55.92 o 4 1 1 4379.00 4123.83 83.80 o 5 1 1 1175.38 1183.80 33.90 o 6 1 1 5522.98 5366.42 78.41 o 7 1 1 470.15 399.29 26.78 o 8 1 1 624.95 596.48 31.88 o 9 1 1 2511.44 2608.55 75.08 o 10 1 1 690.52 676.98 62.17 o 11 1 1 566.71 643.39 87.92 o 12 1 1 1834.15 1972.38 101.36 o 13 1 1 73.63 -1.87 42.82 o -13 2 1 24.25 -35.45 35.45 o -12 2 1 152.30 95.08 43.72 o -11 2 1 1.60 2.55 28.09 o -10 2 1 2817.83 2788.77 84.49 o -9 2 1 590.72 624.92 39.74 o -8 2 1 735.44 704.34 33.51 o -7 2 1 2769.02 2791.22 59.37 o -6 2 1 1958.01 1974.37 45.87 o -5 2 1 1922.48 1887.86 41.58 o -4 2 1 18751.90 18710.56 180.29 o -3 2 1 11238.67 11591.71 158.71 o -2 2 1 24608.34 25376.52 322.02 o -1 2 1 2517.01 2633.31 49.74 o 0 2 1 2514.72 2521.31 51.25 o 1 2 1 1256.34 1266.61 34.61 o 2 2 1 18490.62 18123.04 188.31 o 3 2 1 31156.77 31763.99 319.59 o 4 2 1 17984.89 18035.10 185.74 o 5 2 1 409.86 437.79 20.08 o 6 2 1 1161.58 1078.17 32.37 o 7 2 1 2.67 -10.62 11.35 o 8 2 1 5424.87 5360.78 87.98 o 9 2 1 318.26 294.25 35.62 o 10 2 1 2385.71 2247.87 97.51 o 11 2 1 19.29 0.24 35.15 o 12 2 1 13.79 -32.92 34.77 o 13 2 1 0.89 -42.80 55.42 o -13 3 1 112.89 -14.40 53.24 o -12 3 1 145.70 133.91 51.19 o -11 3 1 1933.51 1931.50 75.69 o -10 3 1 152.11 124.28 31.42 o -9 3 1 1336.68 1363.00 57.33 o -8 3 1 125.16 89.94 19.75 o -7 3 1 1873.79 1972.43 53.85 o -6 3 1 1549.09 1579.19 47.85 o -5 3 1 17081.78 16992.72 173.59 o -4 3 1 1820.01 2060.50 38.89 o -3 3 1 16800.36 16816.01 257.78 o -2 3 1 127.32 187.19 17.51 o -1 3 1 8624.21 8706.33 130.90 o 0 3 1 74.78 89.00 6.19 o 1 3 1 34212.23 32562.08 496.55 o 2 3 1 3878.58 4101.06 118.44 o 3 3 1 13991.55 14061.45 393.96 o 4 3 1 7903.63 8097.24 90.86 o 5 3 1 8013.41 8205.39 97.39 o 6 3 1 5629.59 5645.63 80.34 o 7 3 1 3840.45 3642.96 66.01 o 8 3 1 464.29 485.28 38.56 o 9 3 1 3402.39 3591.48 99.48 o 10 3 1 275.70 250.94 40.04 o 11 3 1 719.20 779.33 72.49 o 12 3 1 188.98 107.78 44.15 o -12 4 1 270.99 256.77 56.74 o -11 4 1 118.71 154.74 35.24 o -10 4 1 32.89 31.07 24.79 o -9 4 1 67.49 47.70 24.53 o -8 4 1 2766.93 2770.45 63.01 o -7 4 1 6486.51 6565.41 110.33 o -6 4 1 3898.49 4123.04 69.16 o -5 4 1 2734.17 2665.66 49.56 o -4 4 1 11878.13 11981.42 126.13 o -3 4 1 5927.75 6195.89 72.14 o -2 4 1 8177.24 8444.16 128.55 o -1 4 1 9562.55 9591.77 111.24 o 0 4 1 2425.43 2502.40 30.43 o 1 4 1 2195.67 2248.59 27.08 o 2 4 1 112.11 90.47 8.66 o 3 4 1 11360.21 11681.17 138.62 o 4 4 1 1311.93 1348.27 39.39 o 5 4 1 23357.44 24082.60 228.08 o 6 4 1 143.47 145.00 17.89 o 7 4 1 9389.07 9660.73 182.09 o 8 4 1 1661.18 1762.76 60.48 o 9 4 1 189.98 160.99 38.92 o 10 4 1 6.30 -19.87 22.80 o 11 4 1 714.03 793.94 65.23 o 12 4 1 2.32 13.19 56.88 o -12 5 1 804.30 903.19 77.48 o -11 5 1 0.58 -30.43 31.42 o -10 5 1 43.25 9.67 22.10 o -9 5 1 0.14 12.77 21.58 o -8 5 1 3237.77 3227.10 82.62 o -7 5 1 914.79 929.25 37.04 o -6 5 1 9636.17 9767.41 120.21 o -5 5 1 3.19 -7.66 9.22 o -4 5 1 173.99 170.45 17.59 o -3 5 1 1157.89 1238.13 31.59 o -2 5 1 11266.78 11218.33 186.06 o -1 5 1 6420.34 6910.11 90.15 o 0 5 1 20019.99 20291.25 164.96 o 1 5 1 956.23 959.74 17.20 o 2 5 1 18076.51 18205.26 238.62 o 3 5 1 1319.31 1391.23 36.02 o 4 5 1 2564.96 2432.39 55.04 o 5 5 1 87.17 83.26 14.08 o 6 5 1 19618.36 20656.78 207.33 o 7 5 1 486.98 490.16 38.59 o 8 5 1 2217.40 2245.99 103.99 o 9 5 1 521.70 532.64 44.54 o 10 5 1 984.18 965.28 52.69 o 11 5 1 1.29 -26.59 26.59 o 12 5 1 1300.87 1224.92 121.95 o -12 6 1 101.36 128.89 47.54 o -11 6 1 614.89 603.05 73.09 o -10 6 1 817.63 852.87 64.10 o -9 6 1 1156.84 1109.48 52.41 o -8 6 1 36.26 -8.48 19.01 o -7 6 1 3291.69 3468.64 67.11 o -6 6 1 1.39 4.97 11.86 o -5 6 1 2905.76 2835.80 50.89 o -4 6 1 9213.56 8874.67 158.24 o -3 6 1 2872.21 2629.53 36.65 o -2 6 1 1007.41 891.85 28.58 o -1 6 1 23298.16 22914.36 406.34 o 0 6 1 2011.34 2135.14 34.56 o 1 6 1 518.52 461.84 18.58 o 2 6 1 10344.23 11018.19 99.32 o 3 6 1 1930.53 1819.29 34.81 o 4 6 1 8615.62 9107.18 187.09 o 5 6 1 5139.54 5227.53 76.95 o 6 6 1 895.51 965.43 40.81 o 7 6 1 1260.40 1255.84 49.15 o 8 6 1 2860.12 3062.83 81.08 o 9 6 1 414.01 398.65 61.29 o 10 6 1 835.77 778.46 64.13 o 11 6 1 569.26 651.83 94.15 o 12 6 1 1.98 -1.80 41.57 o -12 7 1 147.42 142.19 57.48 o -11 7 1 1435.48 1493.77 89.16 o -10 7 1 0.91 -4.73 31.78 o -9 7 1 5548.62 5681.87 156.87 o -8 7 1 106.75 79.73 32.87 o -7 7 1 4.96 1.73 16.44 o -6 7 1 23.54 8.69 11.66 o -5 7 1 4319.06 4246.80 65.03 o -4 7 1 137.36 109.25 12.39 o -3 7 1 17146.48 17042.93 224.70 o -2 7 1 618.76 684.05 32.79 o -1 7 1 584.20 649.37 33.37 o 0 7 1 1829.90 1935.37 31.14 o 1 7 1 4544.56 4320.23 52.05 o 2 7 1 1587.40 1949.80 29.26 o 3 7 1 26616.82 27165.59 215.51 o 4 7 1 1140.54 1153.74 23.92 o 5 7 1 1309.37 1281.84 41.54 o 6 7 1 195.51 191.64 27.49 o 7 7 1 1479.23 1419.30 51.67 o 8 7 1 154.04 103.00 25.15 o 9 7 1 4898.78 5060.07 147.49 o 10 7 1 211.73 197.74 46.71 o 11 7 1 521.61 571.13 67.29 o 12 7 1 13.78 36.96 42.20 o -12 8 1 246.15 359.73 77.39 o -11 8 1 29.75 68.03 40.19 o -10 8 1 2110.06 2315.73 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