#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2212057.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_2212057_Fobs loop_ _publ_author_name 'Su, Zhan-Hua' 'Zhou, Bai-Bin' 'Zhao, Zhi-Feng' 'Ng, Seik Weng' _publ_section_title ; Tetrachloro(1,10-phenanthroline-{\k}^2^N,N')tin(IV) ; _journal_coeditor_code BT2236 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m394 _journal_page_last m395 _journal_volume 63 _journal_year 2007 _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 108.556 _cell_angle_gamma 90.000 _cell_length_a 7.5183 _cell_length_b 19.5789 _cell_length_c 10.5220 _exptl_crystal_F_000 848.00 _reflns_d_resolution_high 0.7697 _[local]_cod_data_source_file bt2236Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' P21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 240.47 _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 57826.16 58945.71 739.94 o 2 0 0 8519.73 9093.79 138.58 o 3 0 0 4174.09 4358.20 45.31 o 4 0 0 6477.37 6663.19 67.70 o 5 0 0 433.80 399.52 13.02 o 6 0 0 13.69 11.93 10.29 o 7 0 0 558.26 549.18 21.39 o 8 0 0 1849.14 1919.49 51.94 o 9 0 0 933.71 1000.31 54.42 o 1 1 0 4815.51 5500.86 42.37 o 2 1 0 29.69 27.33 2.62 o 3 1 0 11769.23 11266.75 83.63 o 4 1 0 29750.54 29554.00 183.03 o 5 1 0 11622.57 11482.06 107.80 o 6 1 0 1644.41 1681.00 27.17 o 7 1 0 539.26 500.32 19.02 o 8 1 0 906.98 880.19 24.84 o 9 1 0 103.38 140.10 34.46 o 1 2 0 900.36 927.33 9.00 o 2 2 0 4132.95 4504.90 32.89 o 3 2 0 4.38 11.17 2.01 o 4 2 0 0.27 -1.41 3.21 o 5 2 0 184.57 219.48 8.31 o 6 2 0 2.66 1.11 5.78 o 7 2 0 182.02 187.31 16.48 o 8 2 0 20.38 19.98 11.03 o 9 2 0 314.54 296.02 17.05 o 1 3 0 481.49 508.12 6.89 o 2 3 0 2401.57 2575.75 21.07 o 3 3 0 4.39 13.40 2.58 o 4 3 0 2079.77 2086.31 18.08 o 5 3 0 1928.28 2012.50 23.50 o 6 3 0 124.02 118.45 8.41 o 7 3 0 410.33 416.71 27.21 o 8 3 0 660.41 652.30 32.01 o 9 3 0 0.68 7.81 7.81 o 0 4 0 29830.50 32838.17 293.29 o 1 4 0 9023.80 9496.84 62.89 o 2 4 0 160.31 189.91 7.77 o 3 4 0 2141.86 2088.12 20.21 o 4 4 0 3937.07 3827.39 33.68 o 5 4 0 117.66 97.02 6.05 o 6 4 0 4.51 5.31 5.34 o 7 4 0 110.80 107.30 12.14 o 8 4 0 797.81 787.72 28.53 o 9 4 0 563.91 601.64 23.22 o 1 5 0 4.06 -4.13 2.76 o 2 5 0 90.78 96.88 6.47 o 3 5 0 1456.78 1268.60 22.44 o 4 5 0 12209.20 11997.67 111.46 o 5 5 0 5245.96 5068.57 44.04 o 6 5 0 1592.33 1573.28 26.93 o 7 5 0 580.27 521.59 53.03 o 8 5 0 1125.61 1092.90 33.98 o 9 5 0 399.73 450.60 56.84 o 0 6 0 3744.97 3852.46 32.24 o 1 6 0 5805.46 6005.58 34.50 o 2 6 0 2869.49 2981.23 19.64 o 3 6 0 616.40 645.90 11.76 o 4 6 0 877.25 883.65 14.04 o 5 6 0 934.29 893.08 19.70 o 6 6 0 105.98 92.31 8.31 o 7 6 0 303.28 310.32 33.37 o 8 6 0 132.86 178.00 16.36 o 1 7 0 2410.22 2343.14 16.98 o 2 7 0 1279.12 1570.20 12.86 o 3 7 0 18.45 16.54 2.79 o 4 7 0 358.77 366.41 12.29 o 5 7 0 141.63 143.76 9.28 o 6 7 0 838.21 815.98 21.62 o 7 7 0 1.22 13.58 11.32 o 8 7 0 54.53 53.45 12.09 o 0 8 0 12827.16 14695.12 132.84 o 1 8 0 4246.63 4483.60 30.30 o 2 8 0 1021.37 904.00 9.63 o 3 8 0 6361.09 6361.77 59.66 o 4 8 0 1292.45 1288.90 41.85 o 5 8 0 10.61 20.45 7.24 o 6 8 0 227.61 229.13 11.97 o 7 8 0 155.04 161.09 14.87 o 8 8 0 147.26 116.72 15.18 o 1 9 0 3816.88 3814.57 25.78 o 2 9 0 13053.96 13428.39 74.33 o 3 9 0 10761.44 10562.76 90.58 o 4 9 0 5552.04 5342.00 68.93 o 5 9 0 4925.98 4884.98 54.60 o 6 9 0 3007.34 3036.90 42.46 o 7 9 0 1871.26 1895.71 34.30 o 8 9 0 635.04 601.99 27.33 o 0 10 0 9825.75 11013.42 85.04 o 1 10 0 20532.78 22569.65 123.36 o 2 10 0 22325.28 23042.17 121.38 o 3 10 0 2850.77 2761.33 34.65 o 4 10 0 731.60 722.33 19.00 o 5 10 0 8.71 8.63 8.18 o 6 10 0 339.03 338.34 15.20 o 7 10 0 722.36 742.78 22.14 o 8 10 0 465.52 479.30 25.12 o 1 11 0 283.90 283.04 5.58 o 2 11 0 4781.34 4878.03 32.91 o 3 11 0 1934.29 1754.26 26.92 o 4 11 0 1588.89 1479.39 33.11 o 5 11 0 2292.89 2264.53 37.00 o 6 11 0 3013.04 2906.67 60.00 o 7 11 0 405.34 403.80 17.48 o 8 11 0 6.86 1.92 9.58 o 0 12 0 1272.27 1300.13 18.14 o 1 12 0 1380.53 1479.05 14.51 o 2 12 0 85.42 96.57 5.05 o 3 12 0 4.84 3.59 5.43 o 4 12 0 15.94 32.58 7.05 o 5 12 0 1.01 8.71 6.28 o 6 12 0 1.50 -4.41 9.24 o 7 12 0 2.10 2.82 7.44 o 8 12 0 13.82 0.18 9.21 o 1 13 0 959.44 944.42 13.08 o 2 13 0 1626.59 1507.25 20.04 o 3 13 0 776.49 687.51 17.72 o 4 13 0 71.82 73.01 9.00 o 5 13 0 154.71 149.31 10.91 o 6 13 0 1655.65 1622.02 32.08 o 7 13 0 822.59 800.00 28.04 o 0 14 0 355.12 426.98 11.46 o 1 14 0 4800.48 5097.06 38.27 o 2 14 0 10224.85 10235.20 91.70 o 3 14 0 4036.08 3954.91 47.65 o 4 14 0 370.99 348.60 14.62 o 5 14 0 76.61 58.58 8.69 o 6 14 0 3.49 8.22 13.10 o 7 14 0 292.74 269.90 19.02 o 1 15 0 145.50 148.18 7.95 o 2 15 0 1931.00 1937.78 30.08 o 3 15 0 1466.87 1375.89 26.24 o 4 15 0 762.30 721.85 20.47 o 5 15 0 832.05 851.15 37.12 o 6 15 0 1822.35 1852.95 35.83 o 7 15 0 634.87 687.02 23.66 o 0 16 0 1640.95 1640.72 44.40 o 1 16 0 214.28 230.01 12.05 o 2 16 0 413.49 412.58 16.63 o 3 16 0 406.42 380.24 14.86 o 4 16 0 284.14 252.23 13.22 o 5 16 0 10.30 7.44 7.58 o 6 16 0 45.20 53.26 10.57 o 7 16 0 73.04 66.93 11.42 o 1 17 0 801.72 808.28 45.22 o 2 17 0 270.96 282.80 30.69 o 3 17 0 45.76 33.78 7.79 o 4 17 0 77.83 77.17 11.39 o 5 17 0 0.20 0.98 7.40 o 6 17 0 162.02 167.48 13.84 o 0 18 0 32.88 31.84 11.38 o 1 18 0 3049.32 3059.17 69.51 o 2 18 0 2949.37 2923.62 70.52 o 3 18 0 899.37 896.02 22.76 o 4 18 0 13.01 6.44 7.65 o 5 18 0 43.06 22.91 19.31 o 6 18 0 17.78 13.49 9.11 o 1 19 0 987.34 903.26 37.14 o 2 19 0 2072.06 1924.61 56.01 o 3 19 0 1452.09 1402.32 33.02 o 4 19 0 657.57 609.85 20.60 o 5 19 0 1125.29 1109.99 28.46 o 6 19 0 1187.39 1224.52 31.62 o 0 20 0 2709.66 2580.60 63.44 o 1 20 0 1889.24 1792.72 53.48 o 2 20 0 939.03 1017.88 42.04 o 3 20 0 1256.52 1268.81 48.52 o 4 20 0 329.26 340.85 16.74 o 5 20 0 0.86 -11.96 7.98 o 1 21 0 237.75 219.92 21.64 o 2 21 0 82.78 36.14 14.80 o 3 21 0 178.99 154.71 20.46 o 4 21 0 559.97 484.29 34.43 o 5 21 0 344.89 290.44 23.01 o 0 22 0 0.66 21.46 12.97 o 1 22 0 39.95 51.77 14.98 o 2 22 0 177.39 168.80 20.93 o 3 22 0 15.00 3.30 13.68 o 4 22 0 13.48 35.26 16.92 o 1 23 0 29.47 34.49 14.62 o 2 23 0 248.06 245.21 24.76 o 3 23 0 525.05 571.73 37.26 o 1 24 0 903.11 827.32 40.80 o 2 24 0 467.96 440.84 33.43 o 3 24 0 491.17 511.36 36.14 o 1 25 0 138.31 157.30 22.35 o -9 1 1 46.19 36.17 13.38 o -8 1 1 33.77 33.53 8.44 o -7 1 1 264.56 256.57 10.81 o -6 1 1 860.74 844.42 18.74 o -5 1 1 3767.06 3792.22 34.44 o -4 1 1 12559.54 12505.58 83.75 o -3 1 1 4353.81 4310.33 27.79 o -2 1 1 4295.49 4553.23 32.56 o -1 1 1 17396.38 18143.04 191.97 o 1 1 1 536.64 473.85 6.01 o 2 1 1 2850.14 3056.63 26.84 o 3 1 1 0.96 6.35 2.62 o 4 1 1 2450.88 2431.10 25.53 o 5 1 1 2602.42 2601.07 33.17 o 6 1 1 700.23 680.11 21.55 o 7 1 1 531.68 538.38 15.18 o 8 1 1 567.64 581.89 25.28 o 9 1 1 222.13 198.76 34.17 o -9 2 1 1924.31 1856.02 38.88 o -8 2 1 2094.66 2096.60 38.31 o -7 2 1 1146.81 1210.85 24.33 o -6 2 1 90.14 112.02 8.41 o -5 2 1 962.75 1043.16 15.82 o -4 2 1 2315.67 2362.94 17.79 o -3 2 1 498.59 550.95 8.54 o -2 2 1 162.62 182.50 5.70 o -1 2 1 32275.51 33141.65 475.60 o 0 2 1 42115.26 43096.86 316.73 o 1 2 1 22079.00 22665.00 145.52 o 2 2 1 2153.45 2285.45 19.10 o 3 2 1 14550.52 15198.38 88.95 o 4 2 1 13524.15 13436.34 81.60 o 5 2 1 1524.48 1385.69 19.28 o 6 2 1 38.51 38.68 11.65 o 7 2 1 12.85 6.92 7.43 o 8 2 1 114.35 137.22 12.29 o -9 3 1 261.57 232.19 15.91 o -8 3 1 27.09 36.34 10.11 o -7 3 1 236.60 249.91 15.83 o -6 3 1 1501.20 1510.21 25.60 o -5 3 1 11785.16 11820.72 97.83 o -4 3 1 17593.67 17094.59 112.86 o -3 3 1 12444.34 11965.99 71.57 o -2 3 1 211.60 263.54 5.74 o -1 3 1 16026.16 17687.77 111.45 o 0 3 1 9385.64 10482.52 78.40 o 1 3 1 4209.30 4204.64 34.85 o 2 3 1 303.00 276.11 6.91 o 3 3 1 1281.50 1259.42 19.06 o 4 3 1 6984.17 6966.41 51.66 o 5 3 1 3913.11 3859.16 36.60 o 6 3 1 1734.67 1713.67 33.26 o 7 3 1 1907.53 1855.57 41.05 o 8 3 1 1316.48 1311.12 36.79 o -9 4 1 55.09 78.43 11.56 o -8 4 1 198.71 236.61 17.04 o -7 4 1 449.11 440.90 28.30 o -6 4 1 167.74 179.37 11.97 o -5 4 1 172.73 155.26 11.33 o -4 4 1 1286.46 1223.07 14.06 o -3 4 1 166.07 145.23 5.03 o -2 4 1 101.14 168.94 6.70 o -1 4 1 7696.98 7970.76 47.13 o 0 4 1 17379.63 18102.61 132.39 o 1 4 1 9183.80 9299.12 71.46 o 2 4 1 4973.93 5390.58 51.45 o 3 4 1 1152.30 1350.87 13.05 o 4 4 1 2.14 4.84 3.32 o 5 4 1 2776.40 2769.05 30.53 o 6 4 1 985.94 1008.42 28.05 o 7 4 1 676.48 653.52 24.66 o 8 4 1 23.87 25.95 16.33 o -9 5 1 19.32 17.80 10.24 o -8 5 1 38.23 27.62 10.23 o -7 5 1 0.19 -9.23 6.15 o -6 5 1 227.48 226.47 10.96 o -5 5 1 20.58 33.10 7.31 o -4 5 1 1787.53 1936.76 18.88 o -3 5 1 235.04 252.84 7.79 o -2 5 1 366.64 445.23 8.10 o -1 5 1 4735.73 4601.88 31.36 o 0 5 1 19045.36 19984.99 239.12 o 1 5 1 4391.01 4290.85 32.21 o 2 5 1 8517.77 8544.62 76.73 o 3 5 1 102.68 116.92 6.58 o 4 5 1 100.11 80.46 5.34 o 5 5 1 73.01 77.71 7.53 o 6 5 1 21.29 28.11 6.70 o 7 5 1 994.19 1043.29 31.20 o 8 5 1 177.34 206.05 17.08 o -9 6 1 264.47 258.20 19.81 o -8 6 1 477.51 475.05 34.26 o -7 6 1 166.69 184.54 21.17 o -6 6 1 356.25 366.28 14.30 o -5 6 1 1555.34 1497.58 24.54 o -4 6 1 131.66 89.78 4.67 o -3 6 1 720.07 714.25 9.81 o -2 6 1 6037.96 6088.26 35.21 o -1 6 1 4629.95 4969.70 44.53 o 0 6 1 9738.94 10604.69 68.12 o 1 6 1 6099.64 6275.71 44.97 o 2 6 1 7392.73 7400.72 52.83 o 3 6 1 11802.94 11730.52 135.85 o 4 6 1 11446.32 11134.49 118.02 o 5 6 1 551.25 533.15 15.55 o 6 6 1 16.87 20.53 8.28 o 7 6 1 169.24 180.06 15.42 o 8 6 1 10.23 10.85 8.71 o -9 7 1 0.07 16.66 10.28 o -8 7 1 188.56 173.99 16.03 o -7 7 1 590.09 590.42 23.69 o -6 7 1 1768.47 1734.90 29.01 o -5 7 1 5944.11 5779.34 72.91 o -4 7 1 7340.25 7031.19 54.11 o -3 7 1 10042.60 9642.56 68.70 o -2 7 1 20889.28 20969.81 109.05 o -1 7 1 11911.91 12191.42 94.67 o 0 7 1 11575.15 12488.37 79.95 o 1 7 1 3214.84 3273.74 27.39 o 2 7 1 803.97 961.03 12.57 o 3 7 1 1227.98 1103.82 11.31 o 4 7 1 3578.40 3495.84 52.81 o 5 7 1 5445.40 5333.41 57.30 o 6 7 1 1674.55 1675.56 29.71 o 7 7 1 1774.21 1809.00 42.51 o 8 7 1 960.30 957.83 34.20 o -8 8 1 653.26 653.25 28.60 o -7 8 1 2085.33 2086.67 35.17 o -6 8 1 2713.67 2708.52 38.23 o -5 8 1 118.18 120.90 8.60 o -4 8 1 26.84 16.65 4.73 o -3 8 1 382.31 413.52 6.88 o -2 8 1 1442.83 1726.09 14.33 o -1 8 1 12911.78 13795.26 88.46 o 0 8 1 22065.85 23432.10 149.28 o 1 8 1 33280.82 34972.21 219.30 o 2 8 1 12350.08 11705.59 93.00 o 3 8 1 7432.51 7348.27 62.82 o 4 8 1 1374.10 1289.83 23.16 o 5 8 1 1926.65 1949.04 31.03 o 6 8 1 1243.62 1198.93 25.56 o 7 8 1 0.29 3.98 8.57 o 8 8 1 323.51 349.52 21.64 o -8 9 1 21.85 7.87 10.58 o -7 9 1 41.94 35.94 9.34 o -6 9 1 283.35 256.03 12.55 o -5 9 1 1688.58 1664.87 27.71 o -4 9 1 1701.77 1608.17 33.35 o -3 9 1 9626.65 9844.17 99.24 o -2 9 1 10711.55 10976.42 61.45 o -1 9 1 7.14 9.73 2.39 o 0 9 1 176.48 193.66 6.66 o 1 9 1 202.34 90.36 4.81 o 2 9 1 1548.97 1384.61 16.84 o 3 9 1 585.87 520.60 14.37 o 4 9 1 3992.41 3818.46 44.80 o 5 9 1 2324.94 2305.33 34.65 o 6 9 1 1056.39 1030.42 24.12 o 7 9 1 301.85 262.19 18.41 o 8 9 1 3.59 -1.72 9.02 o -8 10 1 1.98 -2.61 15.42 o -7 10 1 1.59 -4.36 6.64 o -6 10 1 1.76 10.59 8.74 o -5 10 1 290.98 295.71 13.00 o -4 10 1 89.33 101.88 7.42 o -3 10 1 4015.67 4056.72 44.80 o -2 10 1 2332.00 2173.08 21.75 o -1 10 1 84.68 82.99 4.07 o 0 10 1 1.54 3.90 2.26 o 1 10 1 233.93 182.66 6.74 o 2 10 1 137.14 168.54 6.81 o 3 10 1 373.22 317.75 12.55 o 4 10 1 848.82 802.80 20.64 o 5 10 1 0.21 6.66 6.32 o 6 10 1 0.95 -2.18 7.71 o 7 10 1 2.42 6.56 7.57 o 8 10 1 64.17 68.22 13.51 o -8 11 1 239.21 226.28 18.91 o -7 11 1 978.94 1062.90 26.10 o -6 11 1 1955.19 1933.51 57.75 o -5 11 1 1087.15 1026.40 28.48 o -4 11 1 1611.41 1590.96 22.85 o -3 11 1 4934.01 5157.31 46.08 o -2 11 1 6691.74 6767.64 47.28 o -1 11 1 4556.78 4712.56 33.07 o 0 11 1 102.85 140.30 4.74 o 1 11 1 64.58 72.15 4.34 o 2 11 1 844.85 841.55 15.17 o 3 11 1 325.52 277.10 12.14 o 4 11 1 531.28 498.94 16.05 o 5 11 1 318.54 302.53 13.98 o 6 11 1 2213.25 2257.26 37.57 o 7 11 1 800.21 833.12 27.94 o 8 11 1 379.80 396.51 24.41 o -8 12 1 608.31 538.40 33.99 o -7 12 1 1133.70 1095.94 27.10 o -6 12 1 1406.60 1398.77 28.73 o -5 12 1 3.98 9.72 6.36 o -4 12 1 523.57 468.85 13.69 o -3 12 1 447.26 423.77 13.27 o -2 12 1 2044.57 2057.44 20.98 o -1 12 1 5615.79 6006.08 40.71 o 0 12 1 3561.37 3979.51 29.36 o 1 12 1 5541.78 5902.91 45.96 o 2 12 1 11608.47 11513.30 73.14 o 3 12 1 5973.11 5851.74 76.12 o 4 12 1 1056.84 1015.97 22.44 o 5 12 1 1453.37 1399.15 27.86 o 6 12 1 174.00 156.03 13.45 o 7 12 1 0.04 -3.11 7.38 o -8 13 1 15.92 17.02 10.93 o -7 13 1 386.11 375.57 43.48 o -6 13 1 538.80 568.31 19.31 o -5 13 1 2201.94 2006.98 40.63 o -4 13 1 750.19 691.94 16.10 o -3 13 1 3524.21 3454.49 36.37 o -2 13 1 4692.38 4724.21 37.47 o -1 13 1 957.74 1002.96 12.55 o 0 13 1 194.58 198.95 8.91 o 1 13 1 222.32 253.52 8.52 o 2 13 1 351.69 387.47 9.20 o 3 13 1 417.76 410.73 14.57 o 4 13 1 583.42 559.48 18.08 o 5 13 1 531.82 501.18 26.55 o 6 13 1 689.22 605.82 20.39 o 7 13 1 297.42 269.01 19.49 o -7 14 1 80.30 85.07 11.35 o -6 14 1 106.88 96.93 10.77 o -5 14 1 0.47 4.92 6.51 o -4 14 1 215.71 206.63 11.56 o -3 14 1 50.76 37.41 6.08 o -2 14 1 44.94 53.11 5.23 o -1 14 1 19.41 19.12 4.23 o 0 14 1 157.04 176.79 7.33 o 1 14 1 40.99 45.20 4.90 o 2 14 1 0.76 -2.93 4.32 o 3 14 1 65.41 61.01 7.92 o 4 14 1 1.86 -0.49 9.54 o 5 14 1 63.93 60.02 9.30 o 6 14 1 63.50 30.30 9.04 o 7 14 1 53.36 36.20 10.16 o -7 15 1 50.46 40.82 13.87 o -6 15 1 172.01 198.89 13.72 o -5 15 1 51.56 68.28 9.46 o -4 15 1 124.91 121.93 14.90 o -3 15 1 1291.18 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