#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/58/2015839.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_2015839_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 93.697 _cell_angle_gamma 90.000 _cell_length_a 12.2428 _cell_length_b 7.1124 _cell_length_c 13.7771 _exptl_crystal_F_000 572.00 _reflns_d_resolution_high 0.8256 _[local]_cod_data_source_file bm3024Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 5aT1_a in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 180.58 _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 25561.89 27808.25 1324.00 o 2 0 0 12395.44 13498.46 595.30 o 3 0 0 2124.40 2350.40 95.90 o 4 0 0 1109.35 1138.86 77.52 o 5 0 0 772.69 762.70 52.15 o 6 0 0 3261.79 3394.21 285.77 o 7 0 0 767.32 856.88 47.29 o 8 0 0 80.30 80.70 4.40 o 9 0 0 701.74 713.39 37.86 o 10 0 0 304.15 282.84 24.56 o 11 0 0 1265.33 1357.09 71.04 o 12 0 0 1040.81 1071.47 129.58 o 13 0 0 380.44 270.05 12.23 o 14 0 0 155.91 83.95 10.09 o 1 1 0 308.50 359.42 4.42 o 2 1 0 1688.52 1766.68 9.66 o 3 1 0 15869.95 16282.76 139.71 o 4 1 0 6370.24 6546.11 119.27 o 5 1 0 2383.24 2536.18 64.27 o 6 1 0 19.81 8.14 6.73 o 7 1 0 119.98 104.75 13.51 o 8 1 0 2286.58 2303.11 74.39 o 9 1 0 143.65 102.32 12.99 o 10 1 0 64.50 11.12 15.65 o 11 1 0 14.94 0.08 4.16 o 12 1 0 5.65 22.50 4.20 o 13 1 0 18.01 1.48 5.95 o 14 1 0 1.02 -4.87 4.96 o 0 2 0 534.73 413.03 5.09 o 1 2 0 9648.43 9374.63 195.06 o 2 2 0 7337.68 7595.58 337.88 o 3 2 0 7951.03 8001.44 113.86 o 4 2 0 8485.23 8743.73 64.50 o 5 2 0 7239.48 7466.98 55.59 o 6 2 0 3230.45 3310.17 76.71 o 7 2 0 2157.06 2214.00 52.20 o 8 2 0 2208.88 2337.91 87.82 o 9 2 0 1132.24 1214.69 45.51 o 10 2 0 407.18 376.07 25.37 o 11 2 0 30.33 -0.89 1.35 o 12 2 0 5.32 -4.29 4.29 o 13 2 0 229.62 239.75 11.32 o 14 2 0 315.74 350.32 9.20 o 1 3 0 73.69 78.19 6.60 o 2 3 0 277.36 321.93 16.86 o 3 3 0 105.99 151.60 55.06 o 4 3 0 301.53 323.43 7.50 o 5 3 0 551.93 504.13 14.21 o 6 3 0 395.66 365.99 3.52 o 7 3 0 1128.25 1143.11 15.60 o 8 3 0 1128.87 1111.96 32.56 o 9 3 0 186.18 180.25 25.57 o 10 3 0 0.30 -4.29 4.29 o 11 3 0 23.64 0.48 1.74 o 12 3 0 181.01 145.69 8.89 o 13 3 0 81.40 106.02 16.43 o 0 4 0 4631.05 4617.18 30.90 o 1 4 0 5548.04 5621.43 67.60 o 2 4 0 1812.72 1840.83 12.84 o 3 4 0 2083.09 2078.59 39.56 o 4 4 0 977.05 1000.54 8.37 o 5 4 0 664.53 646.17 16.07 o 6 4 0 299.78 314.00 4.43 o 7 4 0 993.27 1007.02 18.26 o 8 4 0 2626.86 2657.82 69.74 o 9 4 0 1885.19 1920.68 39.81 o 10 4 0 826.95 886.81 26.48 o 11 4 0 691.02 686.76 17.99 o 12 4 0 396.54 390.95 8.77 o 13 4 0 240.08 251.83 12.41 o 1 5 0 220.61 191.97 7.55 o 2 5 0 766.40 741.81 16.30 o 3 5 0 522.00 510.22 12.11 o 4 5 0 127.90 135.96 12.43 o 5 5 0 14.59 64.66 5.36 o 6 5 0 301.11 330.98 35.80 o 7 5 0 85.75 34.48 22.04 o 8 5 0 0.21 -3.57 3.57 o 9 5 0 77.40 30.37 17.70 o 10 5 0 157.91 152.05 6.74 o 11 5 0 35.91 18.71 18.66 o 12 5 0 36.84 12.29 14.02 o 0 6 0 678.30 617.54 10.54 o 1 6 0 673.18 668.23 7.77 o 2 6 0 271.07 258.35 5.67 o 3 6 0 2.32 1.34 2.68 o 4 6 0 901.01 894.53 30.32 o 5 6 0 1805.78 1869.60 28.72 o 6 6 0 1900.71 1965.18 54.20 o 7 6 0 1245.86 1247.32 35.14 o 8 6 0 543.71 519.67 19.41 o 9 6 0 295.14 275.20 17.95 o 10 6 0 378.86 407.84 19.24 o 1 7 0 426.04 396.35 15.40 o 2 7 0 74.04 64.67 21.16 o 3 7 0 33.37 21.89 3.21 o 4 7 0 11.38 6.14 5.05 o 5 7 0 83.54 71.30 4.64 o 6 7 0 0.07 4.51 3.04 o 7 7 0 55.32 58.28 6.53 o 8 7 0 3.17 6.49 2.44 o 0 8 0 336.32 311.49 10.00 o 1 8 0 67.48 43.33 4.38 o 2 8 0 237.68 229.66 10.36 o 3 8 0 496.40 477.52 26.79 o 4 8 0 304.01 306.28 10.23 o 5 8 0 190.61 187.74 18.22 o -14 1 1 285.90 262.35 22.12 o -13 1 1 362.96 393.12 19.26 o -12 1 1 646.83 662.43 31.88 o -11 1 1 1186.27 1207.72 53.82 o -10 1 1 1129.88 1160.31 69.92 o -9 1 1 292.39 278.95 24.54 o -8 1 1 245.61 223.96 27.16 o -7 1 1 934.75 942.41 40.14 o -6 1 1 2402.44 2418.71 56.25 o -5 1 1 1399.16 1382.18 38.35 o -4 1 1 5864.39 5840.71 156.34 o -3 1 1 48.08 13.28 7.19 o -2 1 1 11488.09 10974.52 167.18 o -1 1 1 23361.18 22461.24 457.63 o 0 1 1 9839.13 9845.72 144.13 o 1 1 1 4068.93 4394.78 78.52 o 2 1 1 12250.72 12661.34 154.65 o 3 1 1 12648.27 12662.07 233.01 o 4 1 1 14827.32 14802.07 264.95 o 5 1 1 18103.71 18778.59 386.73 o 6 1 1 7883.76 8274.15 189.31 o 7 1 1 4408.53 4622.80 127.87 o 8 1 1 1185.68 1141.40 40.94 o 9 1 1 218.70 210.56 8.79 o 10 1 1 204.43 205.50 17.91 o 11 1 1 362.08 385.47 26.42 o 12 1 1 572.95 560.52 45.60 o 13 1 1 167.11 140.42 20.24 o 14 1 1 29.85 3.44 2.62 o -14 2 1 84.57 118.19 6.08 o -13 2 1 242.96 246.87 8.14 o -12 2 1 101.07 21.43 22.23 o -11 2 1 8.33 -4.02 4.02 o -9 2 1 1.15 -0.07 2.10 o -8 2 1 87.25 36.81 36.81 o -7 2 1 206.18 207.76 25.95 o -6 2 1 244.52 269.06 16.49 o -5 2 1 1844.68 1913.21 21.75 o -4 2 1 1247.59 1160.70 49.19 o -3 2 1 296.96 305.92 11.50 o -2 2 1 1163.36 1097.23 94.06 o -1 2 1 299.61 297.40 7.46 o 0 2 1 4674.79 4693.59 30.50 o 1 2 1 6614.60 6558.27 109.16 o 2 2 1 4438.66 4547.04 169.28 o 3 2 1 562.04 615.32 4.37 o 4 2 1 39.34 11.38 12.28 o 5 2 1 1410.34 1461.89 23.54 o 6 2 1 580.35 600.57 33.19 o 7 2 1 2.51 3.66 1.45 o 8 2 1 157.45 64.94 38.93 o 9 2 1 705.66 687.46 29.63 o 10 2 1 708.04 665.83 21.07 o 11 2 1 102.90 29.47 29.72 o 12 2 1 44.80 8.25 6.07 o 13 2 1 40.55 11.10 9.84 o 14 2 1 104.96 99.48 5.76 o -13 3 1 234.72 277.28 16.39 o -12 3 1 276.86 253.25 8.44 o -11 3 1 813.16 796.44 21.08 o -10 3 1 1760.36 1765.68 34.49 o -9 3 1 2497.15 2504.72 52.57 o -8 3 1 827.16 818.12 27.38 o -7 3 1 214.97 236.40 11.82 o -6 3 1 18.86 19.18 9.87 o -5 3 1 1194.62 1259.87 24.60 o -4 3 1 2024.96 2031.54 16.12 o -3 3 1 15206.22 15412.91 373.47 o -2 3 1 11141.74 11243.44 343.86 o -1 3 1 5521.14 5590.07 112.74 o 0 3 1 2030.39 1985.98 17.73 o 1 3 1 3333.96 3250.37 62.91 o 2 3 1 5647.07 5442.46 97.27 o 3 3 1 8468.72 8437.10 378.16 o 4 3 1 5640.17 5879.21 68.01 o 5 3 1 282.64 292.29 3.79 o 6 3 1 209.40 226.71 4.37 o 7 3 1 1229.67 1262.86 22.57 o 8 3 1 2371.20 2567.09 56.24 o 9 3 1 2188.77 2237.18 79.67 o 10 3 1 753.33 754.05 21.86 o 11 3 1 392.04 365.78 20.37 o 12 3 1 271.43 288.12 12.06 o 13 3 1 399.78 448.11 39.29 o -13 4 1 10.77 6.59 10.40 o -12 4 1 59.98 24.78 38.18 o -11 4 1 490.37 533.16 28.09 o -10 4 1 542.03 562.59 22.24 o -9 4 1 177.19 172.54 13.75 o -8 4 1 4.04 6.41 5.51 o -7 4 1 10.81 0.02 1.82 o -6 4 1 0.62 -0.65 0.65 o -5 4 1 38.75 14.54 21.21 o -4 4 1 69.47 22.04 30.94 o -3 4 1 1606.72 1505.46 13.90 o -2 4 1 4747.72 4713.50 47.98 o -1 4 1 3266.04 3206.25 16.67 o 0 4 1 87.42 70.90 6.43 o 1 4 1 355.17 313.43 17.92 o 2 4 1 1363.16 1339.65 29.47 o 3 4 1 355.38 357.22 7.73 o 4 4 1 22.79 5.78 4.51 o 5 4 1 36.29 15.04 10.45 o 6 4 1 54.17 62.32 3.11 o 7 4 1 382.07 356.36 15.14 o 8 4 1 125.48 135.71 8.09 o 9 4 1 15.00 28.13 21.26 o 10 4 1 3.35 6.51 12.15 o 11 4 1 4.69 18.31 4.73 o 12 4 1 87.59 102.01 16.25 o 13 4 1 72.76 23.26 41.53 o -12 5 1 220.27 212.72 9.15 o -11 5 1 144.78 150.55 6.61 o -10 5 1 318.55 327.01 7.59 o -9 5 1 654.52 613.10 16.43 o -8 5 1 1398.45 1431.53 26.46 o -7 5 1 2427.80 2483.74 62.99 o -6 5 1 4853.01 4869.35 252.02 o -5 5 1 4509.94 4531.29 133.38 o -4 5 1 1168.72 1231.44 29.46 o -3 5 1 1418.23 1426.54 37.85 o -2 5 1 883.77 901.15 8.30 o -1 5 1 1303.82 1273.08 12.32 o 0 5 1 880.15 928.74 44.56 o 1 5 1 265.74 276.63 25.18 o 2 5 1 119.48 112.33 6.93 o 3 5 1 976.93 986.94 22.64 o 4 5 1 1871.25 1880.36 25.22 o 5 5 1 1692.63 1741.50 44.24 o 6 5 1 2628.40 2730.58 51.01 o 7 5 1 1268.81 1244.25 15.38 o 8 5 1 346.94 315.41 14.35 o 9 5 1 19.47 9.87 6.56 o 10 5 1 139.73 132.23 25.67 o 11 5 1 336.55 318.84 39.03 o -10 6 1 71.51 21.48 16.61 o -9 6 1 22.59 6.66 10.90 o -8 6 1 49.38 23.60 15.07 o -7 6 1 3.35 4.95 9.87 o -6 6 1 2.75 34.28 38.62 o -5 6 1 177.04 218.90 6.35 o -4 6 1 31.50 57.50 25.94 o -3 6 1 193.97 153.87 15.23 o -2 6 1 496.85 455.33 26.88 o -1 6 1 61.67 80.43 4.41 o 0 6 1 297.72 345.40 11.92 o 1 6 1 398.51 378.32 38.94 o 2 6 1 47.91 38.74 8.98 o 3 6 1 363.59 293.98 10.36 o 4 6 1 0.00 -1.61 2.41 o 5 6 1 37.32 34.39 19.54 o 6 6 1 128.76 88.21 42.94 o 7 6 1 84.64 44.98 21.32 o 8 6 1 36.22 20.55 5.81 o 9 6 1 29.15 13.89 7.00 o 10 6 1 23.05 9.23 9.82 o -8 7 1 183.73 167.88 15.14 o -7 7 1 222.33 228.18 13.24 o -6 7 1 443.43 433.10 27.33 o -5 7 1 380.77 382.16 25.05 o -4 7 1 932.76 900.27 49.38 o -3 7 1 758.70 786.03 43.18 o -2 7 1 1773.57 1716.11 32.91 o -1 7 1 1178.38 1184.73 11.30 o 0 7 1 1379.15 1301.40 30.94 o 1 7 1 589.01 574.44 59.25 o 2 7 1 160.58 140.47 33.00 o 3 7 1 50.01 31.28 3.44 o 4 7 1 31.34 30.86 2.70 o 5 7 1 123.06 97.04 7.23 o 6 7 1 40.21 28.61 2.32 o 7 7 1 128.27 131.34 7.68 o 8 7 1 265.47 287.76 5.74 o -5 8 1 26.19 53.25 30.27 o -4 8 1 49.57 89.38 19.47 o -3 8 1 25.19 38.80 13.57 o -2 8 1 2.07 10.15 3.88 o -1 8 1 34.98 13.44 6.61 o 0 8 1 8.02 0.39 3.26 o 1 8 1 112.08 89.91 15.54 o 2 8 1 73.08 78.04 15.90 o 3 8 1 175.41 177.36 13.26 o 4 8 1 66.06 68.20 10.72 o 5 8 1 1.59 -2.73 2.73 o -14 0 2 501.05 503.76 14.47 o -13 0 2 2069.36 2252.56 124.18 o -12 0 2 3307.52 3490.30 182.49 o -11 0 2 2927.65 3038.63 207.45 o -10 0 2 1048.69 1050.98 50.50 o -9 0 2 6.54 -0.93 4.20 o -8 0 2 661.32 667.91 15.64 o -7 0 2 816.58 907.94 46.33 o -6 0 2 4892.39 3478.80 1323.13 o -5 0 2 1105.46 1119.68 96.22 o -4 0 2 30.21 63.01 13.89 o -3 0 2 753.61 895.68 101.45 o -2 0 2 21459.42 22648.82 2390.17 o -1 0 2 5668.84 5882.19 662.81 o 0 0 2 6691.38 6364.41 43.31 o 1 0 2 32609.94 33618.63 3512.67 o 2 0 2 4771.34 4273.68 320.78 o 3 0 2 855.12 785.40 27.26 o 4 0 2 2165.86 2160.82 70.28 o 5 0 2 9781.79 10102.00 231.82 o 6 0 2 7613.38 7405.89 201.80 o 7 0 2 6868.38 6771.07 371.82 o 8 0 2 2445.57 2432.10 89.75 o 9 0 2 2601.53 2814.02 144.05 o 10 0 2 3587.89 3772.98 181.87 o 11 0 2 3050.82 2925.86 27.77 o 12 0 2 771.27 732.47 14.56 o 13 0 2 43.52 3.13 1.16 o 14 0 2 19.92 -1.16 1.16 o -14 1 2 0.31 -0.85 4.35 o -13 1 2 1.97 23.31 28.27 o -12 1 2 8.30 20.40 28.51 o -11 1 2 1.46 2.11 0.65 o -10 1 2 265.94 232.13 23.41 o -9 1 2 477.99 373.19 32.69 o -8 1 2 1821.27 1674.25 67.02 o -7 1 2 1742.89 1633.73 40.81 o -6 1 2 236.58 243.70 12.68 o -5 1 2 4987.21 5206.80 98.12 o -4 1 2 3091.30 2940.88 116.70 o -3 1 2 77.24 84.57 3.68 o -2 1 2 508.66 547.56 29.29 o -1 1 2 3896.37 3855.18 123.84 o 0 1 2 1696.71 1710.79 41.96 o 1 1 2 748.00 714.63 21.45 o 2 1 2 244.15 278.02 9.80 o 3 1 2 165.68 171.19 9.53 o 4 1 2 291.97 289.97 14.45 o 5 1 2 282.35 319.59 30.06 o 6 1 2 2863.70 2970.95 120.79 o 7 1 2 2621.49 2672.92 99.83 o 8 1 2 190.36 171.38 13.88 o 9 1 2 62.55 25.46 15.85 o 10 1 2 422.75 401.10 17.04 o 11 1 2 446.52 418.92 36.98 o 12 1 2 91.44 20.12 27.96 o 13 1 2 7.42 2.02 6.47 o 14 1 2 6.72 -1.34 1.34 o -14 2 2 234.28 262.34 15.42 o -13 2 2 92.06 102.43 9.43 o -12 2 2 356.68 351.34 15.48 o -11 2 2 660.75 669.55 37.45 o -10 2 2 769.09 730.82 55.69 o -9 2 2 2006.86 1990.81 93.03 o -8 2 2 3981.05 3973.10 102.51 o -7 2 2 3558.26 3568.57 73.03 o -6 2 2 3723.29 3445.04 163.08 o -5 2 2 4378.07 4099.82 204.34 o -4 2 2 2267.50 2240.29 27.69 o -3 2 2 5713.80 5806.84 131.90 o -2 2 2 649.27 751.59 28.18 o -1 2 2 903.59 946.24 19.81 o 0 2 2 141.93 124.14 1.64 o 1 2 2 4647.31 4387.65 81.95 o 2 2 2 14604.92 14777.59 273.10 o 3 2 2 29058.39 29213.38 716.19 o 4 2 2 12641.59 13157.90 196.11 o 5 2 2 3767.05 3779.20 69.68 o 6 2 2 4869.27 5070.12 132.43 o 7 2 2 2114.76 2162.33 58.09 o 8 2 2 2419.97 2572.96 81.64 o 9 2 2 1032.80 1025.03 34.74 o 10 2 2 445.37 433.45 12.84 o 11 2 2 405.24 384.66 7.06 o 12 2 2 135.15 145.12 16.02 o 13 2 2 104.22 96.91 13.43 o 14 2 2 321.70 332.36 19.88 o -13 3 2 6.09 1.02 1.22 o -12 3 2 5.78 -0.63 3.84 o -11 3 2 0.91 -1.04 1.04 o -10 3 2 8.01 3.07 4.89 o -9 3 2 50.39 21.92 32.38 o -8 3 2 258.41 276.36 8.30 o -7 3 2 468.22 462.67 9.50 o -6 3 2 109.90 94.59 2.30 o -5 3 2 4097.94 4013.84 53.91 o -4 3 2 471.77 482.11 25.50 o -3 3 2 4.83 12.50 16.27 o -2 3 2 37.94 95.02 4.47 o -1 3 2 253.92 238.98 3.35 o 0 3 2 4603.89 4467.98 21.43 o 1 3 2 2712.19 2682.16 46.68 o 2 3 2 2657.79 2488.50 26.09 o 3 3 2 3295.09 3325.12 89.65 o 4 3 2 396.99 348.31 7.04 o 5 3 2 200.32 202.10 5.91 o 6 3 2 635.00 683.03 14.83 o 7 3 2 602.86 588.70 26.71 o 8 3 2 291.01 318.58 40.26 o 9 3 2 551.15 518.80 40.71 o 10 3 2 21.43 8.27 5.61 o 11 3 2 1.40 -4.11 4.11 o 12 3 2 0.01 -1.96 2.28 o 13 3 2 1.14 -1.52 2.37 o -13 4 2 476.77 489.92 9.69 o -12 4 2 281.39 305.63 8.17 o -11 4 2 341.19 355.67 19.83 o -10 4 2 632.80 661.43 9.75 o -9 4 2 655.66 670.80 9.27 o -8 4 2 186.97 225.34 15.11 o -7 4 2 2080.17 2061.05 25.28 o -6 4 2 509.21 519.96 11.16 o -5 4 2 1451.68 1459.79 10.92 o -4 4 2 4451.30 4417.99 22.07 o -3 4 2 6087.00 6163.30 23.57 o -2 4 2 7523.48 7382.26 50.09 o -1 4 2 4834.90 4658.28 99.17 o 0 4 2 3007.24 2810.76 152.84 o 1 4 2 2746.20 2682.08 59.65 o 2 4 2 7113.52 6983.86 155.08 o 3 4 2 1040.69 997.38 24.85 o 4 4 2 296.44 342.77 9.06 o 5 4 2 197.09 228.26 7.03 o 6 4 2 342.02 393.79 10.68 o 7 4 2 1190.14 1219.50 8.55 o 8 4 2 1010.71 1075.82 26.89 o 9 4 2 1365.12 1437.42 38.29 o 10 4 2 1040.55 1073.64 55.31 o 11 4 2 274.84 308.21 36.26 o 12 4 2 299.29 324.71 21.92 o -12 5 2 0.60 -2.05 5.00 o -11 5 2 31.19 8.78 9.60 o -10 5 2 145.32 143.08 17.82 o -9 5 2 271.38 221.99 6.70 o -8 5 2 12.53 0.28 6.07 o -7 5 2 15.59 9.46 5.14 o -6 5 2 144.58 205.42 15.63 o -5 5 2 71.00 126.48 6.25 o -4 5 2 99.70 106.38 3.47 o -3 5 2 234.81 232.31 10.92 o -2 5 2 610.57 633.30 8.62 o -1 5 2 619.51 619.22 10.00 o 0 5 2 259.31 294.30 27.19 o 1 5 2 311.70 330.34 32.77 o 2 5 2 45.14 44.77 9.82 o 3 5 2 309.06 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