#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/58/2015840.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_2015840_Fobs loop_ _publ_author_name 'Billing, David G.' 'Lemmerer, Andreas' 'Rademeyer, Melanie' _publ_section_title ; Bis(1-phenylethylammonium) hexachloridostannate(IV) and bis(2-phenylethylammonium) hexachloridostannate(IV) ; _journal_coeditor_code BM3024 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m101 _journal_page_last m104 _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 90.030 _cell_angle_gamma 90.000 _cell_length_a 7.3350 _cell_length_b 25.6950 _cell_length_c 11.9740 _exptl_crystal_F_000 1144.00 _reflns_d_resolution_high 0.8255 _[local]_cod_data_source_file bm3024IIsup3.hkl _[local]_cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' new in P 21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 330.92 _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 2 0 0 99685.99 101345.88 645.65 o 3 0 0 66.93 93.44 21.63 o 4 0 0 109509.79 112136.93 908.95 o 5 0 0 804.57 1022.92 67.58 o 6 0 0 1443.10 1331.29 65.74 o 7 0 0 109.77 75.56 32.13 o 8 0 0 7602.95 7680.66 229.39 o 2 1 0 1025.30 1220.89 20.47 o 3 1 0 83.06 139.18 15.35 o 4 1 0 357.17 1048.08 216.46 o 5 1 0 100.01 117.97 23.12 o 6 1 0 33.76 47.51 22.67 o 7 1 0 4.64 22.27 22.48 o 8 1 0 6.93 198.32 57.53 o 2 2 0 569.20 892.92 19.55 o 3 2 0 133.69 165.07 16.45 o 4 2 0 65999.05 67537.73 353.70 o 5 2 0 537.80 515.90 32.91 o 6 2 0 3678.98 3905.01 79.44 o 7 2 0 107.76 92.26 30.11 o 8 2 0 7575.76 7967.63 142.46 o 2 3 0 315.10 452.35 21.23 o 3 3 0 1854.96 2067.42 34.29 o 4 3 0 1499.63 1720.32 98.62 o 5 3 0 1125.46 1044.97 46.02 o 6 3 0 395.16 384.28 45.32 o 7 3 0 227.88 221.97 42.11 o 8 3 0 727.82 869.47 111.48 o 1 4 0 156.01 151.24 29.31 o 2 4 0 13948.61 15126.23 109.85 o 3 4 0 127.82 123.76 17.92 o 4 4 0 17378.10 18963.23 98.70 o 5 4 0 74.71 89.41 21.50 o 6 4 0 1725.52 1932.34 69.74 o 7 4 0 53.41 81.02 34.40 o 8 4 0 2615.76 2795.46 118.21 o 1 5 0 7806.36 7223.98 69.94 o 2 5 0 555.88 544.64 20.21 o 3 5 0 5131.98 4818.05 62.00 o 4 5 0 752.77 866.74 40.08 o 5 5 0 1490.79 1303.53 52.90 o 6 5 0 0.26 46.31 26.72 o 7 5 0 1004.77 911.73 68.56 o 8 5 0 150.62 148.09 51.15 o 0 6 0 578.86 822.39 23.44 o 1 6 0 125.98 3375.94 1607.18 o 2 6 0 10401.10 9590.25 65.77 o 3 6 0 10.40 24.63 14.24 o 4 6 0 1800.71 1636.40 45.86 o 5 6 0 26.65 29.38 20.38 o 6 6 0 3799.84 3949.37 294.92 o 7 6 0 93.45 58.33 33.80 o 8 6 0 666.94 584.03 77.20 o 1 7 0 1209.58 1146.67 59.11 o 2 7 0 19.80 72.07 17.45 o 3 7 0 5442.58 5789.03 59.97 o 4 7 0 160.77 137.83 28.75 o 5 7 0 434.97 465.23 41.18 o 6 7 0 292.58 268.09 50.18 o 7 7 0 1931.05 1938.82 87.38 o 8 7 0 75.40 69.64 45.20 o 0 8 0 8905.90 8430.90 129.24 o 1 8 0 277.20 266.17 25.38 o 2 8 0 8569.42 8588.97 101.98 o 3 8 0 142.72 137.87 20.03 o 4 8 0 2206.09 2147.59 55.40 o 5 8 0 38.87 35.56 21.23 o 6 8 0 2018.45 1914.91 82.67 o 7 8 0 289.02 270.11 62.24 o 8 8 0 9.85 41.18 44.43 o 1 9 0 1611.29 1500.09 40.70 o 2 9 0 3.15 33.74 10.49 o 3 9 0 4939.74 5668.34 62.47 o 4 9 0 340.22 394.00 61.50 o 5 9 0 93.25 153.33 31.80 o 6 9 0 201.57 221.40 52.57 o 7 9 0 2959.44 3035.17 113.63 o 8 9 0 2.22 22.44 35.82 o 0 10 0 3410.15 3374.02 68.17 o 1 10 0 177.02 158.30 24.02 o 2 10 0 13491.17 13860.63 180.82 o 3 10 0 1126.87 1170.29 38.95 o 4 10 0 140.47 61.73 18.82 o 5 10 0 68.05 38.75 22.46 o 6 10 0 2830.44 2898.75 87.18 o 7 10 0 317.63 358.95 78.12 o 8 10 0 8.77 26.34 35.77 o 1 11 0 12560.34 12257.63 114.36 o 2 11 0 956.69 904.40 48.75 o 3 11 0 13955.70 13136.14 89.66 o 4 11 0 7.66 104.18 62.40 o 5 11 0 1679.22 1523.33 57.24 o 6 11 0 638.50 578.53 72.47 o 7 11 0 3283.83 3474.47 136.73 o 8 11 0 7.45 35.79 43.89 o 0 12 0 3294.34 3747.88 69.45 o 1 12 0 2.31 213.31 35.63 o 2 12 0 1391.00 1066.03 63.02 o 3 12 0 1232.32 1118.10 91.13 o 4 12 0 146.36 191.34 28.88 o 5 12 0 30.64 46.72 30.08 o 6 12 0 1114.55 1042.55 77.55 o 7 12 0 82.50 188.49 75.24 o 8 12 0 6.37 49.06 46.19 o 1 13 0 14111.04 13700.99 251.40 o 2 13 0 215.77 221.54 48.55 o 3 13 0 10659.84 10736.79 189.55 o 4 13 0 0.63 17.06 16.49 o 5 13 0 4379.82 4744.45 110.48 o 6 13 0 346.34 315.18 57.68 o 7 13 0 3098.50 3122.39 131.55 o 8 13 0 17.12 56.13 52.63 o 0 14 0 958.66 1071.66 60.36 o 1 14 0 213.48 675.89 143.63 o 2 14 0 1404.28 1379.62 55.40 o 3 14 0 9.09 66.84 26.98 o 4 14 0 75.58 86.44 34.07 o 5 14 0 30.54 106.66 40.74 o 6 14 0 147.60 219.20 58.88 o 7 14 0 33.45 129.99 63.47 o 1 15 0 19157.38 19076.26 232.59 o 2 15 0 30.19 60.28 25.37 o 3 15 0 11064.08 11324.52 126.13 o 4 15 0 149.27 196.40 44.64 o 5 15 0 8333.75 8746.74 165.77 o 6 15 0 182.21 167.54 50.43 o 7 15 0 1585.99 1566.88 107.88 o 0 16 0 0.60 191.51 92.34 o 1 16 0 143.23 557.02 63.12 o 2 16 0 11.33 18.92 23.69 o 3 16 0 35.45 155.35 46.62 o 4 16 0 29.79 83.26 39.90 o 5 16 0 10.04 104.12 42.15 o 6 16 0 3.29 27.68 36.25 o 7 16 0 47.51 32.73 43.59 o 1 17 0 16468.07 15443.73 138.36 o 2 17 0 0.05 67.88 46.03 o 3 17 0 6372.24 6321.62 113.38 o 4 17 0 143.17 96.67 39.71 o 5 17 0 7954.43 8353.26 151.83 o 6 17 0 33.25 31.10 36.61 o 7 17 0 915.76 908.86 100.78 o 0 18 0 2511.47 2796.59 158.27 o 1 18 0 161.10 600.79 64.65 o 2 18 0 178.70 144.05 35.31 o 3 18 0 883.79 746.93 65.92 o 4 18 0 842.53 799.80 77.47 o 5 18 0 34.28 160.79 47.49 o 6 18 0 54.11 58.64 49.91 o 7 18 0 164.80 157.30 67.75 o 1 19 0 8483.60 8592.76 348.00 o 2 19 0 13.46 33.76 28.30 o 3 19 0 3792.61 3754.39 99.71 o 4 19 0 206.32 274.38 66.35 o 5 19 0 5639.26 5612.04 133.39 o 6 19 0 30.34 30.33 35.27 o 7 19 0 410.58 426.31 80.55 o 0 20 0 4096.09 4394.63 170.40 o 1 20 0 514.20 771.94 103.79 o 2 20 0 116.57 137.49 39.45 o 3 20 0 104.07 205.61 52.45 o 4 20 0 2324.31 2498.72 106.91 o 5 20 0 23.78 129.25 67.11 o 6 20 0 130.59 169.21 58.04 o 1 21 0 3361.07 3067.78 202.36 o 2 21 0 16.04 23.66 40.75 o 3 21 0 1658.10 1814.12 97.25 o 4 21 0 30.96 36.55 40.18 o 5 21 0 2105.13 2226.49 121.01 o 6 21 0 0.06 22.61 37.01 o 0 22 0 4030.27 4117.34 169.51 o 1 22 0 0.46 107.77 54.73 o 2 22 0 211.99 187.04 60.71 o 3 22 0 1147.51 1009.93 84.72 o 4 22 0 2069.93 1865.39 105.06 o 5 22 0 245.86 162.89 53.46 o 6 22 0 62.07 31.05 44.26 o 1 23 0 1439.19 1417.71 89.17 o 2 23 0 35.91 20.28 36.40 o 3 23 0 939.65 959.17 89.64 o 4 23 0 20.30 33.57 36.02 o 5 23 0 532.98 361.43 76.16 o 0 24 0 997.31 1013.87 105.13 o 1 24 0 18.61 98.88 58.54 o 2 24 0 297.16 265.52 72.65 o 3 24 0 1.96 55.60 58.25 o 4 24 0 891.15 817.68 83.94 o 5 24 0 0.32 13.27 40.19 o 1 25 0 81.76 80.52 43.54 o 2 25 0 5.17 56.77 49.10 o 3 25 0 164.40 118.35 48.99 o 4 25 0 8.58 28.14 39.92 o 5 25 0 55.21 73.87 57.50 o 0 26 0 264.34 168.84 71.98 o 1 26 0 13.49 41.01 36.90 o 2 26 0 1261.52 1175.79 93.12 o 3 26 0 5.27 50.85 46.73 o 4 26 0 193.48 217.38 84.28 o 1 27 0 99.47 129.98 59.49 o 2 27 0 3.58 136.33 65.40 o 3 27 0 164.35 173.96 60.72 o 4 27 0 5.58 38.27 55.30 o 0 28 0 45.28 31.87 56.82 o 1 28 0 10.19 41.84 44.59 o 2 28 0 2421.21 2600.80 127.06 o 3 28 0 3.94 65.33 45.22 o 1 29 0 8.55 55.97 43.34 o 2 29 0 0.50 193.49 69.25 o 3 29 0 10.20 89.66 54.91 o 0 30 0 225.67 333.84 108.07 o 1 30 0 10.63 37.45 45.52 o 2 30 0 3174.13 3548.43 144.04 o -8 1 1 591.15 523.95 111.56 o -7 1 1 1089.70 1105.24 57.64 o -6 1 1 52.63 50.91 19.96 o -5 1 1 18121.30 18699.41 116.97 o -4 1 1 2260.12 2095.74 48.14 o -3 1 1 11684.81 11402.39 66.50 o -2 1 1 115.24 55.05 10.89 o 2 1 1 519.69 564.66 17.55 o 3 1 1 20375.36 21571.05 140.91 o 4 1 1 894.47 982.90 40.29 o 5 1 1 21767.40 22936.29 122.92 o 6 1 1 65.05 82.73 22.73 o 7 1 1 3078.43 3125.89 72.72 o 8 1 1 328.41 247.15 51.00 o -8 2 1 265.41 260.07 76.94 o -7 2 1 439.27 433.88 48.50 o -6 2 1 9.59 25.49 18.41 o -5 2 1 123.61 301.69 75.28 o -4 2 1 1860.49 1486.76 46.47 o -3 2 1 2307.03 2703.82 40.96 o -2 2 1 186.42 315.41 19.11 o 2 2 1 94.09 130.84 13.55 o 3 2 1 297.02 2004.59 557.59 o 4 2 1 1850.96 1703.63 37.67 o 5 2 1 150.32 255.52 53.60 o 6 2 1 394.34 326.67 32.50 o 7 2 1 239.62 279.86 40.48 o 8 2 1 190.59 145.90 46.69 o -8 3 1 255.19 341.76 85.72 o -7 3 1 1544.93 1465.47 72.29 o -6 3 1 78.44 61.86 29.05 o -5 3 1 11939.11 12356.58 102.66 o -4 3 1 121.62 101.30 16.75 o -3 3 1 16214.37 17100.47 119.04 o -2 3 1 4949.77 4219.90 46.27 o 2 3 1 976.22 821.43 21.27 o 3 3 1 18069.23 19088.32 162.15 o 4 3 1 31.43 17.01 13.50 o 5 3 1 12662.60 12977.20 97.85 o 6 3 1 579.76 388.65 40.17 o 7 3 1 2733.45 2711.29 74.80 o 8 3 1 197.66 183.85 45.59 o -8 4 1 465.66 453.78 84.28 o -7 4 1 1209.15 1005.50 76.01 o -6 4 1 216.19 263.52 41.76 o -5 4 1 293.50 260.81 45.19 o -4 4 1 4340.86 4575.20 61.54 o -3 4 1 3757.35 4220.48 496.80 o -2 4 1 1606.35 1641.22 47.26 o -1 4 1 272.72 327.43 23.35 o 1 4 1 212.27 239.61 46.99 o 2 4 1 3090.57 3048.26 58.96 o 3 4 1 1266.35 1120.67 30.72 o 4 4 1 2901.79 2758.29 46.87 o 5 4 1 231.38 315.91 32.36 o 6 4 1 971.56 893.32 48.15 o 7 4 1 390.21 303.04 40.32 o 8 4 1 322.99 232.99 53.48 o -8 5 1 147.78 116.17 120.94 o -7 5 1 2914.36 2988.52 99.46 o -6 5 1 22.79 37.91 28.87 o -5 5 1 5693.38 6051.18 115.21 o -4 5 1 575.76 583.29 39.58 o -3 5 1 11755.57 12642.34 79.95 o -2 5 1 4044.98 4125.04 45.07 o -1 5 1 24461.65 23106.37 262.78 o 0 5 1 8.68 18.67 9.71 o 1 5 1 24088.00 22258.22 176.72 o 2 5 1 11850.34 13062.81 54.67 o 3 5 1 16254.56 16643.17 114.69 o 4 5 1 0.08 21.43 13.91 o 5 5 1 5219.78 5434.64 69.35 o 6 5 1 1562.09 1558.58 59.68 o 7 5 1 2151.67 2138.32 81.97 o 8 5 1 14.16 37.57 32.51 o -8 6 1 405.83 323.30 85.14 o -7 6 1 1095.91 1100.92 82.51 o -6 6 1 943.88 943.44 81.79 o -5 6 1 335.64 330.31 44.10 o -4 6 1 710.51 812.30 39.29 o -3 6 1 3679.55 3740.61 60.46 o -2 6 1 6065.44 6392.62 65.30 o -1 6 1 4715.56 5082.40 58.83 o 0 6 1 2894.69 2783.30 32.26 o 1 6 1 2887.38 3631.48 83.64 o 2 6 1 9169.37 9480.09 47.13 o 3 6 1 1812.13 1636.54 38.33 o 4 6 1 1060.48 1046.40 35.73 o 5 6 1 336.59 435.52 39.28 o 6 6 1 2368.84 2201.31 66.86 o 7 6 1 52.44 42.79 33.16 o 8 6 1 358.05 257.80 55.79 o -8 7 1 28.81 28.21 53.04 o -7 7 1 3191.12 3423.65 107.91 o -6 7 1 131.30 137.05 44.52 o -5 7 1 2202.89 2277.57 72.58 o -4 7 1 33.35 29.69 17.24 o -3 7 1 9515.12 9908.04 75.67 o -2 7 1 3163.77 3391.03 67.75 o -1 7 1 6939.28 6696.05 189.52 o 0 7 1 1344.43 1379.23 26.40 o 1 7 1 3656.93 3386.69 49.87 o 2 7 1 6025.07 5822.43 49.55 o 3 7 1 6713.77 6909.25 53.36 o 4 7 1 231.58 171.01 23.64 o 5 7 1 1211.54 1112.74 48.80 o 6 7 1 1394.66 1332.15 68.28 o 7 7 1 1752.15 1506.42 72.42 o 8 7 1 6.86 17.09 30.13 o -8 8 1 268.27 189.39 109.13 o -7 8 1 478.58 620.36 72.07 o -6 8 1 5296.93 5296.10 176.33 o -5 8 1 172.50 258.34 47.34 o -4 8 1 415.17 387.62 34.01 o -3 8 1 481.75 778.22 50.56 o -2 8 1 21457.46 20988.63 183.29 o -1 8 1 471.66 502.13 51.42 o 0 8 1 1130.91 825.02 25.08 o 1 8 1 123.39 137.17 35.89 o 2 8 1 16664.62 16430.38 207.39 o 3 8 1 85.16 157.00 17.09 o 4 8 1 12.07 89.47 60.94 o 5 8 1 216.29 109.75 23.10 o 6 8 1 3001.26 3078.93 85.37 o 7 8 1 9.12 45.62 33.04 o 8 8 1 50.30 107.65 62.91 o -8 9 1 89.72 68.36 65.22 o -7 9 1 2843.47 2637.26 112.96 o -6 9 1 114.67 322.29 63.07 o -5 9 1 1818.57 1710.74 65.40 o -4 9 1 1108.92 1234.62 46.58 o -3 9 1 8444.28 8440.50 74.44 o -2 9 1 341.79 545.63 77.41 o -1 9 1 5180.35 5106.53 54.33 o 0 9 1 1625.16 1718.71 32.19 o 1 9 1 2240.11 2555.49 66.38 o 2 9 1 21.00 29.45 21.93 o 3 9 1 3614.70 3666.12 39.94 o 4 9 1 774.09 838.83 33.70 o 5 9 1 321.73 270.04 30.96 o 6 9 1 24.86 68.38 33.08 o 7 9 1 982.98 988.28 79.89 o 8 9 1 88.35 50.37 44.47 o -8 10 1 317.49 293.91 78.12 o -7 10 1 130.67 149.29 136.72 o -6 10 1 8582.70 8739.57 131.85 o -5 10 1 73.16 83.88 36.13 o -4 10 1 63.45 125.15 31.18 o -3 10 1 24.87 98.44 27.64 o -2 10 1 32440.15 31399.81 274.47 o -1 10 1 520.24 670.06 41.59 o 0 10 1 732.51 917.32 29.07 o 1 10 1 4321.16 4718.69 84.64 o 2 10 1 32585.38 31313.48 179.11 o 3 10 1 692.69 707.92 34.21 o 4 10 1 97.97 201.69 22.11 o 5 10 1 129.73 165.74 29.97 o 6 10 1 6449.04 6754.46 136.34 o 7 10 1 47.66 55.33 35.54 o 8 10 1 133.46 117.87 42.77 o -8 11 1 253.21 234.28 64.50 o -7 11 1 371.78 423.67 99.96 o -6 11 1 626.02 740.93 159.48 o -5 11 1 133.22 133.86 39.25 o -4 11 1 176.93 138.09 26.93 o -3 11 1 1795.03 1737.32 47.82 o -2 11 1 1574.20 1348.02 41.56 o -1 11 1 2365.86 2221.87 42.42 o 0 11 1 82.11 43.05 16.51 o 1 11 1 2526.85 2079.73 58.78 o 2 11 1 3131.48 2952.94 64.21 o 3 11 1 1490.21 1312.86 53.72 o 4 11 1 0.37 24.63 20.04 o 5 11 1 220.57 169.50 29.72 o 6 11 1 93.64 148.61 59.64 o 7 11 1 598.36 575.99 76.82 o 8 11 1 21.65 60.60 49.39 o -8 12 1 231.86 227.47 69.84 o -7 12 1 70.36 77.63 61.97 o -6 12 1 7159.35 8153.62 214.10 o -5 12 1 22.74 18.75 25.59 o -4 12 1 773.12 855.90 43.31 o -3 12 1 37.21 47.92 19.64 o -2 12 1 30797.38 29631.52 409.41 o -1 12 1 889.44 1419.72 339.00 o 0 12 1 303.20 232.79 24.30 o 1 12 1 1570.01 1578.84 56.77 o 2 12 1 23825.59 22597.67 133.05 o 3 12 1 214.12 192.81 38.19 o 4 12 1 187.75 494.59 146.13 o 5 12 1 21.66 16.03 24.06 o 6 12 1 5795.05 6106.21 152.84 o 7 12 1 298.68 308.65 70.72 o 8 12 1 226.12 239.87 65.42 o -8 13 1 32.04 44.80 53.92 o -7 13 1 44.10 94.00 62.67 o -6 13 1 1292.12 1373.94 124.40 o -5 13 1 98.30 101.60 40.39 o -4 13 1 531.87 444.03 44.61 o -3 13 1 377.41 480.17 54.54 o -2 13 1 14250.73 13317.27 214.21 o -1 13 1 835.48 853.18 39.06 o 0 13 1 1347.55 1537.34 38.95 o 1 13 1 2259.94 2057.37 85.48 o 2 13 1 14088.31 13587.60 129.86 o 3 13 1 1343.42 1123.76 61.41 o 4 13 1 1.58 34.12 26.18 o 5 13 1 497.92 343.80 57.32 o 6 13 1 1700.02 1903.82 97.11 o 7 13 1 396.42 332.28 72.37 o 8 13 1 9.92 47.53 41.48 o -7 14 1 177.29 89.41 57.44 o -6 14 1 5626.27 6053.05 182.00 o -5 14 1 513.93 395.99 60.00 o -4 14 1 6018.22 5900.25 126.28 o -3 14 1 296.47 262.29 38.35 o -1 14 1 26.37 55.25 21.50 o 0 14 1 13362.56 13988.09 103.53 o 1 14 1 227.70 116.79 33.29 o 2 14 1 23226.22 24542.28 250.51 o 3 14 1 166.06 92.89 28.88 o 4 14 1 5616.42 6178.96 130.94 o 5 14 1 50.68 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