#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:45:31 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181286 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/64/2236494.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_2236494_Fobs loop_ _publ_author_name 'Reiss, Guido J.' 'Helmbrecht, Cora' _publ_section_title ; Bis(diisopropylammonium) hexachloridostannate(IV) ; _journal_coeditor_code MW2089 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1402 _journal_page_last m1403 _journal_volume 68 _journal_year 2012 _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 92.941 _cell_angle_gamma 90.000 _cell_length_a 9.5436 _cell_length_b 11.9818 _cell_length_c 9.9067 _exptl_crystal_F_000 540.00 _reflns_d_resolution_high 0.6196 _cod_data_source_file mw2089Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' exp_606_100 in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 168.80 _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 6958.13 7111.78 291.34 o 4 0 0 5593.48 5734.73 87.00 o 6 0 0 85.31 90.47 6.97 o 8 0 0 1429.82 1402.79 57.01 o 10 0 0 3645.05 3580.11 91.06 o 12 0 0 132.57 133.83 15.35 o 14 0 0 1546.64 1703.00 90.85 o 2 1 0 139.77 132.75 6.12 o 3 1 0 2360.80 2264.01 30.17 o 4 1 0 184.82 163.41 12.35 o 5 1 0 4045.19 4037.45 52.32 o 6 1 0 1504.36 1497.84 23.63 o 7 1 0 46.67 60.22 5.19 o 8 1 0 302.54 306.31 26.71 o 9 1 0 2275.35 2211.82 51.59 o 10 1 0 173.32 169.10 11.01 o 11 1 0 723.37 722.07 24.04 o 12 1 0 512.90 509.97 34.50 o 13 1 0 987.54 1007.16 33.41 o 14 1 0 125.94 146.91 17.85 o 15 1 0 1277.57 1357.99 59.99 o 0 2 0 6135.75 7100.00 243.22 o 1 2 0 806.18 793.08 30.18 o 2 2 0 2856.22 2712.26 58.67 o 3 2 0 189.13 213.07 7.96 o 4 2 0 10375.59 10182.02 75.98 o 5 2 0 2966.11 2942.96 45.43 o 6 2 0 1708.67 1652.31 55.84 o 7 2 0 1281.35 1333.12 24.58 o 8 2 0 1267.88 1278.55 31.99 o 9 2 0 1015.97 983.43 29.77 o 10 2 0 2034.94 1989.95 37.45 o 11 2 0 422.18 415.41 18.87 o 12 2 0 1211.13 1191.79 34.04 o 13 2 0 370.80 387.66 20.50 o 14 2 0 2047.42 2074.80 97.57 o 15 2 0 471.89 584.39 39.30 o 1 3 0 2266.74 2197.56 71.55 o 2 3 0 13774.66 14686.01 78.19 o 3 3 0 11011.51 11266.03 46.18 o 4 3 0 85.22 94.57 13.09 o 5 3 0 12890.52 12607.37 106.97 o 6 3 0 2900.17 2937.56 41.84 o 7 3 0 1791.96 1819.33 31.16 o 8 3 0 1830.97 1798.63 33.18 o 9 3 0 2101.98 2053.34 37.80 o 10 3 0 0.46 3.22 4.10 o 11 3 0 1305.21 1289.38 33.82 o 12 3 0 204.28 207.90 28.42 o 13 3 0 2050.06 2017.45 84.17 o 14 3 0 30.36 41.03 10.09 o 15 3 0 387.06 405.85 32.56 o 0 4 0 229.01 270.23 10.38 o 1 4 0 7337.13 7714.96 52.18 o 2 4 0 3833.15 3913.23 110.15 o 3 4 0 479.14 491.78 13.30 o 4 4 0 4561.69 4455.04 51.68 o 5 4 0 42.15 35.70 4.57 o 6 4 0 7282.50 7265.05 67.46 o 7 4 0 197.08 199.39 17.40 o 8 4 0 1099.59 1136.27 46.41 o 9 4 0 565.48 572.45 23.21 o 10 4 0 1034.61 1042.34 35.58 o 11 4 0 434.63 434.38 22.75 o 12 4 0 643.56 637.46 29.14 o 13 4 0 284.94 267.71 19.76 o 14 4 0 246.16 234.04 19.55 o 15 4 0 42.53 41.85 9.34 o 1 5 0 6318.31 6649.80 46.25 o 2 5 0 1002.83 955.16 21.39 o 3 5 0 1515.15 1481.38 28.45 o 4 5 0 270.98 268.05 13.14 o 5 5 0 2574.11 2667.87 53.83 o 6 5 0 131.08 148.80 10.63 o 7 5 0 7199.09 7188.18 86.91 o 8 5 0 1041.40 991.16 29.03 o 9 5 0 4024.84 3890.81 95.00 o 10 5 0 450.15 448.33 24.94 o 11 5 0 1071.87 1052.81 35.81 o 12 5 0 1.02 1.37 3.39 o 13 5 0 44.88 40.62 7.87 o 14 5 0 0.78 4.12 5.51 o 0 6 0 322.24 356.73 17.60 o 1 6 0 560.35 627.51 15.28 o 2 6 0 7949.21 8275.73 192.26 o 3 6 0 1408.36 1354.63 32.56 o 4 6 0 544.31 578.82 18.01 o 5 6 0 314.83 325.93 8.91 o 6 6 0 6000.08 5923.38 104.98 o 7 6 0 146.94 152.57 11.26 o 8 6 0 7305.03 7266.51 98.88 o 9 6 0 2.31 3.14 3.08 o 10 6 0 1209.31 1181.15 40.06 o 11 6 0 20.88 22.83 6.20 o 12 6 0 564.38 574.20 28.24 o 13 6 0 53.26 34.09 8.06 o 14 6 0 22.40 18.88 5.88 o 1 7 0 946.87 965.15 16.80 o 2 7 0 1885.62 1871.89 29.61 o 3 7 0 5478.94 5740.54 114.58 o 4 7 0 315.36 297.94 13.07 o 5 7 0 259.49 258.65 17.43 o 6 7 0 976.20 964.33 26.51 o 7 7 0 6931.95 6974.56 75.94 o 8 7 0 445.22 417.17 19.69 o 9 7 0 596.14 560.39 24.15 o 10 7 0 70.70 75.38 9.73 o 11 7 0 613.84 613.63 35.73 o 12 7 0 24.70 32.27 7.34 o 13 7 0 157.91 149.25 15.32 o 14 7 0 2.04 -1.82 4.33 o 0 8 0 463.48 512.15 19.14 o 1 8 0 83.34 84.22 5.44 o 2 8 0 5790.69 5805.22 68.46 o 3 8 0 1440.16 1431.31 28.53 o 4 8 0 5479.22 5456.86 58.78 o 5 8 0 43.21 38.91 5.19 o 6 8 0 3264.52 3174.49 49.81 o 7 8 0 122.42 114.99 10.05 o 8 8 0 1467.85 1453.35 37.57 o 9 8 0 52.12 38.12 6.46 o 10 8 0 136.78 125.99 12.53 o 11 8 0 1.80 2.67 4.25 o 12 8 0 1855.61 1825.91 54.83 o 13 8 0 75.23 60.69 10.26 o 14 8 0 147.19 134.80 15.59 o 1 9 0 661.41 666.48 16.15 o 2 9 0 446.38 459.95 16.65 o 3 9 0 5755.43 5926.64 76.49 o 4 9 0 215.83 204.58 11.84 o 5 9 0 2522.02 2524.03 43.79 o 6 9 0 788.26 741.65 29.56 o 7 9 0 2532.64 2473.73 48.12 o 8 9 0 117.14 111.27 13.01 o 9 9 0 9.66 5.39 5.94 o 10 9 0 80.24 60.81 15.66 o 11 9 0 2058.57 2053.45 86.02 o 12 9 0 138.75 136.02 14.79 o 13 9 0 759.10 755.03 35.58 o 0 10 0 2475.87 2555.59 48.19 o 1 10 0 752.27 761.85 22.16 o 2 10 0 2410.04 2603.85 51.79 o 3 10 0 638.83 618.26 29.02 o 4 10 0 880.88 916.59 26.40 o 5 10 0 1174.97 1081.27 31.57 o 6 10 0 490.61 468.35 20.59 o 7 10 0 344.34 352.24 18.61 o 8 10 0 905.87 880.99 46.62 o 9 10 0 637.89 604.42 32.06 o 10 10 0 685.27 685.32 29.98 o 11 10 0 129.80 127.91 13.41 o 12 10 0 1374.41 1450.13 48.15 o 13 10 0 71.84 55.51 10.18 o 1 11 0 6386.39 6592.99 76.62 o 2 11 0 0.02 1.42 2.87 o 3 11 0 2386.90 2405.19 44.99 o 4 11 0 192.58 153.17 11.32 o 5 11 0 131.58 114.12 10.29 o 6 11 0 749.86 722.16 26.83 o 7 11 0 839.39 810.26 42.27 o 8 11 0 132.84 109.13 11.33 o 9 11 0 1028.21 1033.01 42.04 o 10 11 0 36.26 31.45 6.50 o 11 11 0 688.48 692.15 32.42 o 12 11 0 14.53 22.06 6.67 o 0 12 0 6614.37 6876.69 161.74 o 1 12 0 924.26 903.21 37.17 o 2 12 0 3693.52 3720.94 56.25 o 3 12 0 97.09 95.22 9.19 o 4 12 0 137.63 137.47 11.35 o 5 12 0 62.71 64.20 7.86 o 6 12 0 111.88 90.81 9.82 o 7 12 0 264.17 242.48 16.77 o 8 12 0 495.83 450.62 23.38 o 9 12 0 3.99 0.68 6.65 o 10 12 0 555.58 567.88 28.76 o 11 12 0 267.17 273.27 20.82 o 12 12 0 144.99 147.25 15.53 o 1 13 0 2737.63 2801.00 50.30 o 2 13 0 95.11 114.93 10.54 o 3 13 0 527.29 533.48 22.61 o 4 13 0 212.34 191.25 16.20 o 5 13 0 1472.52 1477.42 48.43 o 6 13 0 48.37 15.92 9.19 o 7 13 0 13.76 5.25 3.70 o 8 13 0 71.95 65.56 9.31 o 9 13 0 714.96 704.27 47.86 o 10 13 0 625.42 653.67 31.58 o 11 13 0 318.51 300.70 22.14 o 0 14 0 850.34 829.12 48.24 o 1 14 0 6.77 14.78 4.91 o 2 14 0 488.75 493.55 22.46 o 3 14 0 231.93 234.02 15.66 o 4 14 0 2524.97 2515.08 52.45 o 5 14 0 374.58 379.72 21.00 o 6 14 0 1565.35 1581.32 43.92 o 7 14 0 14.48 3.33 4.28 o 8 14 0 69.21 73.00 10.00 o 9 14 0 78.28 74.20 10.51 o 10 14 0 964.55 908.69 37.96 o 1 15 0 236.60 219.33 18.91 o 2 15 0 365.08 360.63 46.74 o 3 15 0 454.25 473.97 23.30 o 4 15 0 650.93 682.54 28.65 o 5 15 0 2020.20 2013.49 50.09 o 6 15 0 24.74 29.20 7.05 o 7 15 0 118.69 108.85 12.17 o 8 15 0 7.03 5.10 3.86 o 9 15 0 755.50 751.47 34.11 o 0 16 0 873.61 834.82 56.77 o 1 16 0 548.46 557.40 31.63 o 2 16 0 127.41 128.85 15.08 o 3 16 0 84.45 94.65 12.69 o 4 16 0 1304.27 1302.81 41.07 o 5 16 0 2.76 7.63 5.82 o 6 16 0 630.69 585.64 28.77 o 7 16 0 205.94 214.28 17.82 o 8 16 0 846.82 880.39 48.48 o 1 17 0 650.74 655.01 51.35 o 2 17 0 26.29 20.71 5.82 o 3 17 0 148.85 121.88 15.40 o 4 17 0 218.21 222.53 21.08 o 5 17 0 618.02 648.87 30.48 o 6 17 0 0.06 -1.89 5.25 o 7 17 0 949.91 844.00 36.33 o 0 18 0 856.11 855.79 61.69 o 1 18 0 3.50 20.66 7.76 o 2 18 0 15.19 10.20 4.73 o 3 18 0 256.05 263.73 37.60 o 4 18 0 352.42 378.70 28.19 o 5 18 0 0.27 0.99 8.63 o 1 19 0 291.83 288.13 26.37 o 2 19 0 117.21 109.50 20.61 o -15 0 1 1142.65 1148.51 55.57 o -13 0 1 218.97 210.57 30.78 o -11 0 1 1501.12 1447.01 49.56 o -9 0 1 10129.16 10159.91 167.05 o -7 0 1 2683.96 2587.74 71.73 o -5 0 1 1616.78 1516.09 45.63 o -3 0 1 8297.11 8418.02 84.39 o -1 0 1 4803.86 5240.58 40.27 o 1 0 1 18151.86 17013.99 581.37 o 3 0 1 9496.79 9712.54 57.01 o 5 0 1 2931.45 2955.07 39.02 o 7 0 1 521.27 548.28 16.22 o 9 0 1 7213.59 7300.02 94.53 o 11 0 1 15.68 18.76 6.03 o 13 0 1 1200.53 1328.63 75.08 o 15 0 1 118.01 90.84 22.63 o -15 1 1 59.67 54.74 10.69 o -14 1 1 1367.10 1387.78 47.48 o -13 1 1 82.40 66.69 11.86 o -12 1 1 572.56 533.36 22.08 o -11 1 1 14.33 9.38 3.75 o -10 1 1 6687.98 6747.62 103.34 o -9 1 1 742.39 720.16 31.63 o -8 1 1 2134.78 2145.67 50.61 o -7 1 1 323.99 354.81 20.62 o -6 1 1 4623.58 4628.95 58.52 o -5 1 1 3.27 11.61 1.60 o -4 1 1 671.41 668.04 19.13 o -3 1 1 1124.27 1113.85 41.58 o -2 1 1 5779.34 5629.78 41.56 o -1 1 1 607.65 597.55 15.57 o 1 1 1 3297.49 3169.67 32.03 o 2 1 1 11603.84 11634.73 150.42 o 3 1 1 6289.51 6476.77 78.08 o 4 1 1 11743.13 11811.58 110.97 o 5 1 1 3921.30 4084.63 33.19 o 6 1 1 2262.41 2285.35 24.93 o 7 1 1 1013.61 1027.31 17.97 o 8 1 1 3050.02 3036.48 36.56 o 9 1 1 8.43 6.10 2.58 o 10 1 1 1056.79 1032.36 26.83 o 11 1 1 157.34 128.77 10.19 o 12 1 1 173.52 172.45 14.85 o 13 1 1 134.39 136.03 13.82 o 14 1 1 1314.59 1362.99 57.32 o 15 1 1 67.17 80.25 12.41 o -15 2 1 665.94 732.42 43.94 o -14 2 1 234.84 236.34 17.92 o -13 2 1 831.61 818.19 29.80 o -12 2 1 215.20 196.35 14.10 o -11 2 1 2393.66 2451.78 78.52 o -10 2 1 637.35 630.49 34.60 o -9 2 1 1337.49 1333.16 42.88 o -8 2 1 636.60 652.60 34.18 o -7 2 1 667.33 688.75 18.20 o -6 2 1 714.84 677.31 24.24 o -5 2 1 8901.57 8590.93 79.63 o -4 2 1 395.93 414.77 16.23 o -3 2 1 1407.29 1379.13 25.29 o -2 2 1 170.52 176.68 6.04 o -1 2 1 23469.95 23822.52 68.86 o 0 2 1 174.06 179.75 5.72 o 1 2 1 7074.92 7198.67 28.01 o 2 2 1 9982.77 10366.14 83.54 o 3 2 1 13262.59 13378.10 72.35 o 4 2 1 1246.55 1351.28 16.56 o 5 2 1 13147.17 12912.53 78.12 o 6 2 1 1852.38 1834.87 26.14 o 7 2 1 285.13 295.04 11.51 o 8 2 1 223.79 196.99 11.15 o 9 2 1 1077.60 1131.28 26.07 o 10 2 1 18.57 11.05 2.69 o 11 2 1 116.92 112.47 9.89 o 12 2 1 754.28 758.07 29.03 o 13 2 1 1405.75 1414.79 67.48 o 14 2 1 25.32 29.87 10.17 o 15 2 1 711.51 727.01 43.87 o -15 3 1 221.92 224.59 33.27 o -14 3 1 802.68 790.63 56.04 o -13 3 1 16.63 7.27 6.32 o -12 3 1 1454.29 1485.19 50.71 o -11 3 1 524.96 505.67 22.12 o -10 3 1 1274.86 1246.90 31.71 o -9 3 1 1116.40 1085.63 31.73 o -8 3 1 59.87 62.59 7.05 o -7 3 1 978.47 965.25 25.81 o -6 3 1 2975.07 2865.67 41.18 o -5 3 1 1115.89 1112.37 23.42 o -4 3 1 9643.74 9874.21 78.47 o -3 3 1 458.07 525.29 14.94 o -2 3 1 4641.03 4632.43 123.12 o -1 3 1 13264.13 13465.59 67.32 o 0 3 1 6619.12 6787.73 64.80 o 1 3 1 99.44 125.03 4.30 o 2 3 1 500.11 500.70 15.68 o 3 3 1 1475.44 1583.01 18.45 o 4 3 1 15392.57 15805.85 61.84 o 5 3 1 3939.93 3834.62 38.73 o 6 3 1 3154.86 3222.34 34.24 o 7 3 1 134.42 133.01 9.61 o 8 3 1 683.29 715.12 17.53 o 9 3 1 254.87 230.09 11.38 o 10 3 1 397.33 394.02 21.11 o 11 3 1 6.29 4.49 4.83 o 12 3 1 1090.38 1124.46 41.77 o 13 3 1 146.27 112.94 15.61 o 14 3 1 1268.42 1286.53 45.35 o 15 3 1 66.30 65.69 13.28 o -15 4 1 609.34 598.48 42.05 o -14 4 1 134.79 139.21 15.45 o -13 4 1 1277.32 1296.63 43.57 o -12 4 1 84.52 79.81 9.85 o -11 4 1 1149.69 1137.24 36.70 o -10 4 1 120.04 106.41 9.55 o -9 4 1 1138.10 1111.45 28.62 o -8 4 1 1497.88 1486.24 35.13 o -7 4 1 2494.24 2499.41 55.80 o -6 4 1 303.11 302.79 13.64 o -5 4 1 5744.62 5595.12 63.78 o -4 4 1 890.32 831.12 22.14 o -3 4 1 18679.88 19141.79 311.05 o -2 4 1 11073.71 11545.27 252.03 o -1 4 1 4114.35 4215.25 105.70 o 0 4 1 698.29 751.51 13.44 o 1 4 1 2750.41 2752.40 31.83 o 2 4 1 259.25 275.92 9.19 o 3 4 1 4577.13 4748.43 74.12 o 4 4 1 1417.66 1421.79 22.89 o 5 4 1 3204.98 3165.70 41.60 o 6 4 1 383.80 384.61 11.54 o 7 4 1 6216.28 6162.58 51.02 o 8 4 1 171.22 149.11 11.19 o 9 4 1 1371.33 1363.89 35.87 o 10 4 1 832.23 878.01 36.97 o 11 4 1 2235.06 2202.26 73.38 o 12 4 1 290.48 266.99 18.96 o 13 4 1 988.58 1027.17 38.93 o 14 4 1 39.13 36.77 9.26 o -14 5 1 217.84 211.74 18.92 o -13 5 1 184.53 185.09 16.50 o -12 5 1 106.34 101.05 11.53 o -11 5 1 521.91 480.53 24.12 o -10 5 1 130.25 119.47 12.95 o -9 5 1 155.83 136.63 11.96 o -8 5 1 6022.85 6033.73 110.09 o -7 5 1 96.75 104.43 10.46 o -6 5 1 2824.61 2733.60 49.25 o -5 5 1 597.32 609.73 21.29 o -4 5 1 7624.57 7859.40 142.19 o -3 5 1 2446.20 2657.70 82.15 o -2 5 1 3826.57 3690.64 66.14 o -1 5 1 7227.16 7569.68 56.77 o 0 5 1 7022.79 7339.89 49.12 o 1 5 1 1164.35 1269.67 26.19 o 2 5 1 4751.26 4649.31 94.54 o 3 5 1 14.66 28.55 3.61 o 4 5 1 22.60 30.26 4.83 o 5 5 1 1545.12 1460.68 23.55 o 6 5 1 897.71 889.55 16.32 o 7 5 1 234.06 259.17 14.07 o 8 5 1 5249.33 5081.12 76.31 o 9 5 1 0.56 0.10 3.49 o 10 5 1 3243.55 3201.50 73.37 o 11 5 1 74.55 68.94 13.80 o 12 5 1 1622.05 1676.20 47.64 o 13 5 1 377.86 374.29 24.94 o 14 5 1 46.56 45.58 8.83 o -14 6 1 39.40 36.38 7.81 o -13 6 1 133.72 113.54 13.41 o -12 6 1 3.72 4.89 7.10 o -11 6 1 29.55 32.39 6.59 o -10 6 1 12.82 6.05 7.53 o -9 6 1 804.12 821.04 28.68 o -8 6 1 16.79 21.95 5.28 o -7 6 1 6800.29 6897.44 87.94 o -6 6 1 502.73 547.72 22.63 o -5 6 1 2134.01 2108.06 35.49 o -4 6 1 1318.02 1422.17 34.74 o -3 6 1 9821.54 10028.50 82.23 o -2 6 1 339.67 353.07 14.19 o -1 6 1 6095.11 6469.80 87.24 o 0 6 1 1173.37 1240.19 17.85 o 1 6 1 6134.70 6361.88 74.56 o 2 6 1 7.25 6.30 1.47 o 3 6 1 140.73 143.13 8.13 o 4 6 1 192.53 227.17 11.11 o 5 6 1 3.19 10.22 1.96 o 6 6 1 994.11 974.33 25.84 o 7 6 1 4855.97 5018.50 73.97 o 8 6 1 408.72 386.35 18.72 o 9 6 1 2662.16 2634.94 59.45 o 10 6 1 250.86 247.38 16.67 o 11 6 1 3259.19 3172.51 102.25 o 12 6 1 100.64 104.32 11.85 o 13 6 1 12.80 10.23 3.98 o 14 6 1 77.65 61.59 10.33 o -14 7 1 167.20 171.47 17.30 o -13 7 1 0.41 -2.29 5.44 o -12 7 1 1152.09 1137.36 48.09 o -11 7 1 37.83 39.27 6.99 o -10 7 1 65.23 66.24 8.79 o -9 7 1 149.99 127.55 11.55 o -8 7 1 3993.14 3828.35 73.97 o -7 7 1 1026.65 1043.29 35.26 o -6 7 1 4637.76 4853.39 62.17 o -5 7 1 259.89 229.89 12.02 o -4 7 1 4928.24 4995.91 53.11 o -3 7 1 600.81 569.03 19.71 o -2 7 1 8362.20 8247.96 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