#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/20/2202026.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_2202026_Fobs loop_ _publ_author_name 'Chee, Chin Fei' 'Lo, Kong Mun' 'Ng, Seik Weng' _publ_section_title ; Aquatriphenyl(trifluoroacetato)tin--2,2':6',2''-terpyridine (1/1) ; _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m174 _journal_page_last m175 _journal_volume 59 _journal_year 2003 _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 94.265 _cell_angle_gamma 90.000 _cell_length_a 10.4257 _cell_length_b 10.0510 _cell_length_c 30.0255 _exptl_crystal_F_000 1440.00 _reflns_d_resolution_high 0.7981 _[local]_cod_data_source_file lh6044Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' Ph3SnO2CCF3.H2O.terpyridine in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 316.18 _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 13087.30 14809.27 190.62 o 4 0 0 9491.16 9927.49 192.61 o 6 0 0 38000.58 36784.69 463.64 o 8 0 0 2116.06 2180.11 141.75 o 10 0 0 3408.37 3283.90 184.88 o 1 1 0 11989.02 12461.96 229.85 o 2 1 0 742.39 849.47 19.55 o 3 1 0 14380.17 14459.99 203.25 o 4 1 0 50.36 89.20 12.89 o 5 1 0 11004.61 10646.19 129.43 o 6 1 0 2929.09 2924.34 47.04 o 7 1 0 3112.39 3326.40 108.19 o 8 1 0 5023.34 5123.08 138.26 o 9 1 0 1661.68 1480.12 95.11 o 10 1 0 1698.80 1674.55 147.05 o 11 1 0 7.80 16.66 104.02 o 12 1 0 12.76 -47.21 127.85 o 0 2 0 6095.51 6335.12 253.38 o 1 2 0 9611.72 9876.52 147.16 o 2 2 0 3155.25 3290.41 69.78 o 3 2 0 10601.33 11210.48 124.59 o 4 2 0 7.50 23.45 15.23 o 5 2 0 3968.96 3697.98 78.72 o 6 2 0 307.68 306.95 23.29 o 7 2 0 1844.90 1852.60 30.86 o 8 2 0 67.77 84.26 32.70 o 9 2 0 244.13 236.28 37.69 o 10 2 0 666.49 688.57 45.62 o 11 2 0 2270.15 2266.13 67.54 o 12 2 0 151.50 273.77 54.27 o 1 3 0 20997.86 21031.23 159.09 o 2 3 0 532.32 569.90 21.74 o 3 3 0 33890.65 33502.29 332.89 o 4 3 0 3453.12 3756.77 37.36 o 5 3 0 542.65 577.03 21.68 o 6 3 0 313.19 337.78 28.02 o 7 3 0 7006.11 6625.08 77.98 o 8 3 0 604.99 618.35 36.53 o 9 3 0 5388.99 5204.33 99.87 o 10 3 0 40.93 80.66 47.64 o 11 3 0 48.39 8.09 70.79 o 12 3 0 146.17 115.78 59.63 o 0 4 0 4908.28 4887.07 93.52 o 1 4 0 9449.07 9286.62 110.46 o 2 4 0 105.23 109.27 22.03 o 3 4 0 347.13 357.15 25.70 o 4 4 0 627.07 541.98 25.94 o 5 4 0 8322.78 8009.63 76.24 o 6 4 0 3870.25 3904.05 55.42 o 7 4 0 1777.13 1686.74 64.31 o 8 4 0 35.70 24.30 35.95 o 9 4 0 154.29 114.90 52.39 o 10 4 0 1456.45 1534.43 77.34 o 11 4 0 1723.52 1916.30 84.40 o 12 4 0 766.15 721.88 74.11 o 1 5 0 513.31 544.30 21.15 o 2 5 0 30627.04 30894.48 314.90 o 3 5 0 1.64 4.14 23.01 o 4 5 0 13157.38 13273.13 90.82 o 5 5 0 386.35 392.03 32.13 o 6 5 0 2639.19 2637.26 60.04 o 7 5 0 438.85 420.05 41.32 o 8 5 0 3958.78 3853.39 78.73 o 9 5 0 97.93 93.64 42.03 o 10 5 0 1910.55 1861.42 88.97 o 11 5 0 19.64 389.29 137.56 o 0 6 0 20872.37 20994.70 215.45 o 1 6 0 2872.03 2812.35 36.50 o 2 6 0 3.79 -24.63 24.63 o 3 6 0 2.05 -7.23 25.42 o 4 6 0 1388.27 1359.49 40.88 o 5 6 0 2287.04 2196.82 48.95 o 6 6 0 7986.79 7581.06 108.86 o 7 6 0 423.53 394.81 45.01 o 8 6 0 34.62 56.16 43.52 o 9 6 0 78.15 77.65 45.81 o 10 6 0 1999.66 2158.38 98.23 o 11 6 0 415.25 394.44 74.70 o 1 7 0 2371.70 2443.45 46.82 o 2 7 0 2916.09 3024.26 51.39 o 3 7 0 4945.42 4987.08 63.71 o 4 7 0 1203.86 1223.85 43.08 o 5 7 0 124.77 94.75 33.55 o 6 7 0 256.23 213.53 43.04 o 7 7 0 2866.23 2890.59 81.33 o 8 7 0 1305.12 1314.45 64.52 o 9 7 0 1990.61 2033.57 75.08 o 10 7 0 110.39 84.06 68.22 o 0 8 0 783.45 885.33 67.98 o 1 8 0 7509.47 7526.02 105.20 o 2 8 0 763.85 690.12 37.25 o 3 8 0 821.20 739.80 43.51 o 4 8 0 4.59 -34.93 34.93 o 5 8 0 1298.16 1315.70 49.63 o 6 8 0 63.70 96.11 38.74 o 7 8 0 404.98 440.68 54.00 o 8 8 0 26.11 -47.65 49.34 o 9 8 0 614.90 725.29 70.64 o 10 8 0 23.18 10.76 102.59 o 1 9 0 1435.63 1434.66 59.00 o 2 9 0 1228.97 1238.97 61.00 o 3 9 0 1556.94 1544.42 70.33 o 4 9 0 179.37 185.67 38.89 o 5 9 0 177.11 217.95 39.38 o 6 9 0 433.55 376.77 56.37 o 7 9 0 1433.84 1499.97 73.76 o 8 9 0 271.98 274.64 57.02 o 9 9 0 1300.10 1331.50 78.51 o 0 10 0 11283.41 11387.89 464.56 o 1 10 0 1361.62 1360.66 63.35 o 2 10 0 634.41 552.93 58.50 o 3 10 0 5.22 93.95 52.58 o 4 10 0 1464.13 1498.04 77.67 o 5 10 0 221.84 263.54 98.84 o 6 10 0 2802.97 2812.68 125.06 o 7 10 0 37.77 10.76 59.95 o 1 11 0 106.15 116.23 59.14 o 2 11 0 1293.96 1329.79 77.02 o 3 11 0 73.45 108.32 59.06 o 4 11 0 627.37 735.61 73.56 o 5 11 0 24.32 25.79 72.58 o 6 11 0 838.66 1120.01 225.92 o 0 12 0 465.30 512.06 84.67 o 1 12 0 568.52 633.48 71.23 o 2 12 0 72.90 161.59 66.97 o 3 12 0 186.51 329.18 79.41 o -9 0 1 588.87 486.59 104.80 o -7 0 1 27473.12 25851.14 391.61 o -5 0 1 5154.42 4957.90 153.78 o -3 0 1 11592.61 12251.67 190.40 o -1 0 1 13174.25 13670.74 161.39 o 3 0 1 29465.03 28653.51 768.82 o 5 0 1 14381.76 15704.02 270.60 o 7 0 1 839.87 716.15 99.94 o 9 0 1 6582.54 6560.08 227.47 o -12 1 1 116.94 -20.30 126.31 o -11 1 1 7.25 -0.77 114.50 o -10 1 1 1697.56 1725.73 153.45 o -9 1 1 3299.99 3359.42 147.82 o -8 1 1 1759.51 1790.99 92.53 o -7 1 1 536.53 439.57 60.45 o -6 1 1 558.88 492.08 39.93 o -5 1 1 3996.74 3744.72 69.11 o -4 1 1 8153.63 8195.54 63.98 o -3 1 1 2807.92 3480.13 55.87 o -2 1 1 8.05 18.11 9.02 o -1 1 1 1171.44 1161.51 16.82 o 0 1 1 3007.79 2075.00 189.58 o 1 1 1 29140.56 27988.45 294.54 o 2 1 1 58276.20 55322.00 329.27 o 3 1 1 82.17 123.75 11.74 o 4 1 1 255.72 297.73 19.48 o 5 1 1 2127.46 2144.43 36.83 o 6 1 1 2576.17 2546.81 123.62 o 7 1 1 11140.07 11823.75 265.74 o 8 1 1 4824.55 4699.88 137.20 o 9 1 1 666.19 583.94 84.83 o 10 1 1 0.37 -91.23 105.46 o 11 1 1 1324.45 1408.92 150.91 o 12 1 1 385.96 352.01 141.64 o -12 2 1 1280.17 1397.46 63.34 o -11 2 1 3.87 14.40 42.62 o -10 2 1 625.24 553.97 45.61 o -9 2 1 862.43 805.94 42.80 o -8 2 1 3829.23 3785.74 109.98 o -7 2 1 1630.45 1673.58 29.43 o -6 2 1 3835.93 3918.79 39.06 o -5 2 1 1515.08 1545.79 23.13 o -4 2 1 2984.66 3188.16 48.68 o -3 2 1 2314.22 2385.56 24.24 o -2 2 1 18529.30 18437.89 211.21 o -1 2 1 3364.18 3591.10 93.98 o 0 2 1 23733.72 23520.43 193.10 o 1 2 1 662.54 644.24 18.33 o 2 2 1 9577.15 9646.87 233.28 o 3 2 1 60.02 137.49 13.90 o 4 2 1 15657.66 15331.94 151.79 o 5 2 1 1342.83 1239.39 22.90 o 6 2 1 424.60 438.10 25.30 o 7 2 1 246.48 244.39 22.65 o 8 2 1 3733.24 3649.86 69.28 o 9 2 1 872.27 798.13 45.71 o 10 2 1 6814.66 6606.50 106.10 o 11 2 1 63.73 78.10 49.04 o 12 2 1 254.02 255.44 53.05 o -12 3 1 30.29 34.18 54.83 o -11 3 1 0.17 -30.30 48.80 o -10 3 1 5394.57 4906.69 98.75 o -9 3 1 141.02 194.41 46.13 o -8 3 1 3040.45 3030.41 56.50 o -7 3 1 2.36 -9.56 28.24 o -6 3 1 465.25 484.12 30.42 o -5 3 1 2216.04 2225.66 29.55 o -4 3 1 25977.01 25346.68 268.27 o -3 3 1 351.09 331.08 18.37 o -2 3 1 3931.86 4277.66 47.48 o -1 3 1 1112.10 1084.48 23.63 o 0 3 1 5380.32 5208.69 60.84 o 1 3 1 5724.88 5355.36 52.09 o 2 3 1 29855.62 29402.57 358.14 o 3 3 1 1354.63 1391.01 22.37 o 4 3 1 347.79 323.60 23.55 o 5 3 1 2039.34 1914.77 32.16 o 6 3 1 7232.23 6770.58 66.58 o 7 3 1 432.70 414.54 33.77 o 8 3 1 3744.24 3647.73 70.18 o 9 3 1 19.89 36.56 44.58 o 10 3 1 153.13 135.40 51.31 o 11 3 1 288.12 328.21 56.83 o 12 3 1 1796.68 1966.31 104.94 o -12 4 1 918.13 957.18 73.37 o -11 4 1 2301.36 2218.43 86.95 o -10 4 1 110.54 76.24 51.56 o -9 4 1 273.40 263.15 53.06 o -8 4 1 3065.13 3153.43 65.37 o -7 4 1 1422.31 1480.15 50.53 o -6 4 1 2793.61 2717.15 51.74 o -5 4 1 2543.63 2623.81 42.30 o -4 4 1 909.00 890.04 27.43 o -3 4 1 248.97 331.70 27.24 o -2 4 1 6516.30 6628.27 73.03 o -1 4 1 11518.16 11858.15 87.00 o 0 4 1 5529.38 5795.57 116.98 o 1 4 1 640.29 647.61 22.85 o 2 4 1 880.74 961.46 44.75 o 3 4 1 5255.40 5393.52 53.85 o 4 4 1 3330.97 3012.08 56.71 o 5 4 1 6789.94 6589.91 66.81 o 6 4 1 14.71 -3.21 29.10 o 7 4 1 91.85 115.47 31.62 o 8 4 1 1303.91 1261.32 50.53 o 9 4 1 758.94 745.38 63.45 o 10 4 1 1780.45 1661.73 77.98 o 11 4 1 875.63 833.44 72.67 o 12 4 1 61.08 44.53 66.12 o -11 5 1 522.20 1064.19 111.97 o -10 5 1 0.34 -38.45 56.79 o -9 5 1 3878.29 4096.17 101.73 o -8 5 1 8.60 2.52 37.04 o -7 5 1 1.68 -1.28 36.33 o -6 5 1 28.68 46.36 29.90 o -5 5 1 8962.76 9060.44 109.29 o -4 5 1 511.64 507.76 26.00 o -3 5 1 11830.41 11528.35 104.01 o -2 5 1 1267.98 1320.73 32.40 o -1 5 1 186.06 197.36 19.53 o 0 5 1 91.09 108.17 18.90 o 1 5 1 13468.17 13481.04 153.36 o 2 5 1 1070.92 1110.75 34.53 o 3 5 1 4068.38 3981.08 51.86 o 4 5 1 52.45 58.91 24.82 o 5 5 1 1827.61 1831.04 45.04 o 6 5 1 40.05 11.23 33.63 o 7 5 1 3947.73 4138.47 74.15 o 8 5 1 447.93 363.54 44.60 o 9 5 1 328.06 272.32 47.79 o 10 5 1 2.36 -34.74 59.80 o 11 5 1 2123.38 2726.77 103.27 o -11 6 1 1261.25 1259.05 99.75 o -10 6 1 13.07 -0.27 59.47 o -9 6 1 187.65 194.23 47.90 o -8 6 1 1067.90 1006.89 56.42 o -7 6 1 2849.25 2918.69 74.58 o -6 6 1 695.90 755.41 41.96 o -5 6 1 1183.08 1104.54 41.22 o -4 6 1 55.58 70.79 29.35 o -3 6 1 6280.69 6326.77 87.00 o -2 6 1 2597.75 2582.68 42.82 o -1 6 1 10531.65 10478.98 65.19 o 0 6 1 407.16 375.62 23.09 o 1 6 1 134.93 135.32 23.68 o 2 6 1 613.63 608.95 30.93 o 3 6 1 12368.04 12128.34 94.05 o 4 6 1 761.52 745.36 38.18 o 5 6 1 2581.68 2638.17 85.00 o 6 6 1 120.24 91.89 34.38 o 7 6 1 55.16 30.29 41.46 o 8 6 1 900.48 962.63 55.18 o 9 6 1 2792.80 2793.38 82.22 o 10 6 1 319.64 403.56 72.35 o 11 6 1 1013.61 1006.19 86.60 o -10 7 1 2466.91 2497.80 151.56 o -9 7 1 628.28 673.60 65.96 o -8 7 1 1616.09 1521.67 67.36 o -7 7 1 155.51 105.17 44.28 o -6 7 1 468.26 479.97 43.05 o -5 7 1 1344.69 1376.26 47.37 o -4 7 1 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o -9 9 1 620.41 698.37 62.47 o -8 9 1 1002.83 980.85 69.34 o -7 9 1 81.67 58.62 51.47 o -6 9 1 801.51 798.31 53.30 o -5 9 1 764.50 777.28 47.38 o -4 9 1 3237.22 3264.92 67.29 o -3 9 1 41.13 -8.24 45.37 o -2 9 1 230.87 228.19 46.63 o -1 9 1 166.23 163.71 40.64 o 0 9 1 780.03 837.19 50.33 o 1 9 1 1222.93 1154.55 54.82 o 2 9 1 1912.84 1909.75 76.55 o 3 9 1 502.27 512.04 54.48 o 4 9 1 39.96 11.00 37.70 o 5 9 1 557.79 569.83 44.68 o 6 9 1 1647.81 1636.95 64.99 o 7 9 1 681.98 726.88 65.36 o 8 9 1 839.33 815.14 67.90 o 9 9 1 33.92 -10.39 57.52 o -7 10 1 2354.90 2482.83 85.19 o -6 10 1 254.95 272.60 57.70 o -5 10 1 1672.17 1594.05 79.76 o -4 10 1 27.85 61.19 54.38 o -3 10 1 604.03 581.08 65.48 o -2 10 1 81.68 54.47 50.68 o -1 10 1 4839.05 4740.63 151.05 o 0 10 1 27.90 52.69 44.93 o 1 10 1 647.04 584.90 52.51 o 2 10 1 3.24 27.48 53.12 o 3 10 1 883.57 947.68 65.04 o 4 10 1 588.65 590.35 62.45 o 5 10 1 1293.06 1274.32 73.59 o 6 10 1 43.03 -38.18 51.73 o 7 10 1 190.65 197.39 60.03 o -6 11 1 169.39 170.35 170.65 o -5 11 1 1473.83 1544.97 83.39 o -4 11 1 233.79 257.74 64.87 o -3 11 1 1021.90 1109.45 93.90 o -2 11 1 197.92 144.21 60.22 o -1 11 1 611.97 636.26 64.82 o 0 11 1 199.93 252.74 50.36 o 1 11 1 2372.12 2341.09 91.35 o 2 11 1 723.22 685.89 68.42 o 3 11 1 649.82 665.66 69.07 o 4 11 1 111.98 150.89 64.63 o 5 11 1 244.40 216.39 77.77 o 6 11 1 118.96 84.83 178.04 o -3 12 1 913.52 959.64 88.69 o -2 12 1 1289.24 1323.02 82.00 o -1 12 1 596.44 699.02 85.44 o 0 12 1 1334.92 1340.97 78.53 o 1 12 1 499.70 441.22 70.05 o 2 12 1 441.00 421.28 70.85 o 3 12 1 248.27 353.66 86.04 o -10 0 2 688.80 578.70 117.70 o -8 0 2 10761.65 10347.01 260.45 o -6 0 2 460.08 582.23 77.00 o -4 0 2 6461.62 6164.12 147.75 o -2 0 2 26305.87 24336.78 711.24 o 2 0 2 37933.74 33762.89 427.79 o 4 0 2 4965.54 4632.01 227.14 o 6 0 2 14330.86 13034.23 271.15 o 8 0 2 15806.38 14093.79 316.16 o 10 0 2 7149.58 6295.00 238.06 o -12 1 2 2490.34 2193.57 183.78 o -11 1 2 1188.61 1069.15 140.87 o -10 1 2 2885.30 2780.77 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