#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/96/2229694.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_2229694_Fobs loop_ _publ_author_name 'Bouacida, Sofiane' 'Kechout, Habiba' 'Belhouas, Ratiba' 'Merazig, Hocine' 'Roisnel, Thierry' _publ_section_title ; Bis(3-hydroxymethylanilinium) hexachloridostannate(IV) ; _journal_coeditor_code HY2408 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m395 _journal_volume 67 _journal_year 2011 _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 105.989 _cell_angle_gamma 90.000 _cell_length_a 7.4785 _cell_length_b 11.2959 _cell_length_c 12.6153 _exptl_crystal_F_000 572.00 _reflns_d_resolution_high 0.7708 _[local]_cod_data_source_file hy2408Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' import in P 21/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 171.00 _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 8.98 13.97 11.14 o 4 0 0 9756.70 8945.78 523.32 o 6 0 0 1772.46 1674.23 80.53 o 8 0 0 516.92 508.37 47.80 o 1 1 0 10543.99 10616.30 319.57 o 2 1 0 5317.17 4951.14 242.29 o 3 1 0 5885.23 5572.57 475.41 o 4 1 0 3885.20 3554.29 296.29 o 5 1 0 3626.57 3612.91 144.30 o 6 1 0 209.97 199.01 12.68 o 7 1 0 1178.06 1195.13 56.27 o 8 1 0 733.34 732.09 42.00 o 9 1 0 132.06 136.84 23.14 o 0 2 0 14065.19 14085.52 326.71 o 1 2 0 31.02 22.80 3.46 o 2 2 0 12.61 20.50 7.62 o 3 2 0 102.92 83.72 7.18 o 4 2 0 9461.59 9011.97 246.63 o 5 2 0 1509.82 1457.62 70.35 o 6 2 0 2055.74 1951.84 146.14 o 7 2 0 26.87 31.08 19.34 o 8 2 0 1641.22 1572.98 70.02 o 9 2 0 333.70 331.77 41.50 o 1 3 0 774.11 726.23 20.78 o 2 3 0 615.41 534.45 24.60 o 3 3 0 5706.02 5526.08 142.40 o 4 3 0 626.06 595.18 22.99 o 5 3 0 302.19 296.90 19.95 o 6 3 0 442.59 414.14 27.61 o 7 3 0 3285.71 3216.15 178.47 o 8 3 0 1920.31 1982.88 123.68 o 9 3 0 947.07 928.69 66.40 o 0 4 0 61.28 96.97 4.97 o 1 4 0 2572.49 2496.19 49.71 o 2 4 0 8697.93 8294.07 196.48 o 3 4 0 2488.73 2412.31 89.08 o 4 4 0 338.91 297.74 16.76 o 5 4 0 0.01 -5.90 6.13 o 6 4 0 552.34 505.79 32.04 o 7 4 0 664.35 621.70 58.22 o 8 4 0 3026.61 3187.00 181.67 o 1 5 0 5320.52 5091.14 98.82 o 2 5 0 351.15 363.27 14.93 o 3 5 0 7330.21 7127.57 197.00 o 4 5 0 593.77 527.23 28.66 o 5 5 0 3104.28 3001.01 111.52 o 6 5 0 1396.79 1224.02 86.68 o 7 5 0 875.07 868.25 70.86 o 8 5 0 2.20 17.37 25.84 o 0 6 0 698.92 610.36 20.98 o 1 6 0 618.40 536.53 15.90 o 2 6 0 12194.84 11778.17 247.01 o 3 6 0 2098.62 1927.55 74.48 o 4 6 0 2658.58 2581.05 97.32 o 5 6 0 69.99 58.95 14.36 o 6 6 0 2417.19 2450.43 144.86 o 7 6 0 1.49 19.76 23.22 o 8 6 0 53.95 30.89 30.89 o 1 7 0 12675.79 12814.94 268.42 o 2 7 0 5.66 2.57 6.49 o 3 7 0 860.75 762.84 57.23 o 4 7 0 46.91 37.67 12.86 o 5 7 0 6828.81 6824.81 238.79 o 6 7 0 38.34 12.90 23.35 o 7 7 0 4.86 -4.85 23.19 o 8 7 0 32.56 19.79 29.72 o 0 8 0 3232.84 3146.40 112.27 o 1 8 0 166.49 169.22 9.01 o 2 8 0 4627.51 4580.61 111.55 o 3 8 0 1462.63 1441.89 39.39 o 4 8 0 908.94 870.62 43.44 o 5 8 0 338.02 386.95 48.81 o 6 8 0 2662.54 2724.63 161.13 o 7 8 0 325.03 283.74 46.57 o 1 9 0 662.73 660.46 32.76 o 2 9 0 3.59 0.29 6.07 o 3 9 0 220.63 209.50 13.79 o 4 9 0 634.66 616.78 35.96 o 5 9 0 2358.52 2341.72 141.11 o 6 9 0 1.04 5.63 21.93 o 7 9 0 262.03 315.34 51.78 o 0 10 0 2.42 1.54 8.74 o 1 10 0 2610.82 2468.14 91.36 o 2 10 0 2368.48 2364.32 88.10 o 3 10 0 439.68 427.01 20.75 o 4 10 0 514.86 515.07 28.11 o 5 10 0 369.09 357.29 49.42 o 6 10 0 1319.47 1430.01 103.14 o 1 11 0 805.05 832.60 39.46 o 2 11 0 27.62 20.15 10.54 o 3 11 0 2301.13 2302.57 87.81 o 4 11 0 482.63 467.22 27.26 o 0 12 0 1216.10 1249.47 77.69 o 1 12 0 337.37 288.99 24.74 o 2 12 0 3071.77 3117.58 116.14 o 3 12 0 1.05 3.04 20.89 o 4 12 0 1335.74 1321.03 57.53 o 5 12 0 449.63 459.11 35.03 o 1 13 0 2790.70 2730.88 105.60 o 2 13 0 181.56 228.73 23.11 o 3 13 0 2174.37 2238.01 89.68 o 4 13 0 244.94 264.24 31.47 o 0 14 0 3217.19 2958.18 163.27 o 1 14 0 65.85 72.75 19.32 o 2 14 0 156.24 93.60 33.22 o -9 0 1 1.56 3.95 20.15 o -7 0 1 4587.14 4344.17 223.04 o -5 0 1 6511.35 5954.94 289.57 o -3 0 1 7734.95 7098.17 336.24 o 1 0 1 15591.54 15625.12 535.78 o 3 0 1 9427.78 8289.55 288.15 o 5 0 1 2748.12 2567.22 143.88 o 7 0 1 156.97 141.47 30.37 o -9 1 1 604.06 562.06 35.60 o -8 1 1 1077.95 1127.64 53.38 o -7 1 1 2.81 -8.83 13.86 o -6 1 1 2809.54 2678.64 84.67 o -5 1 1 837.01 853.72 37.49 o -4 1 1 8760.13 8386.58 472.61 o -3 1 1 1398.13 1376.00 97.00 o -2 1 1 22466.18 22271.81 987.03 o -1 1 1 1.13 8.65 1.77 o 0 1 1 8855.59 8757.41 439.93 o 1 1 1 1521.88 1337.94 34.08 o 2 1 1 212.13 163.74 13.02 o 3 1 1 1671.57 1571.59 40.21 o 4 1 1 14305.13 13905.58 369.42 o 5 1 1 733.46 733.04 21.08 o 6 1 1 81.61 85.97 9.75 o 7 1 1 5.06 26.59 14.27 o 8 1 1 1174.81 1188.64 59.76 o 9 1 1 49.50 104.79 31.44 o -9 2 1 334.20 319.62 32.59 o -8 2 1 72.48 119.83 17.74 o -7 2 1 1840.70 1938.70 114.49 o -6 2 1 99.05 84.02 15.08 o -5 2 1 378.55 374.58 22.81 o -4 2 1 6252.18 6057.39 186.12 o -3 2 1 7708.98 7223.60 170.84 o -2 2 1 24638.72 24767.57 572.64 o -1 2 1 7509.65 7051.87 164.58 o 0 2 1 109.92 112.49 3.17 o 1 2 1 9503.52 9060.26 212.66 o 2 2 1 2955.44 2916.20 72.24 o 3 2 1 2308.18 2245.24 57.62 o 4 2 1 2169.94 2102.09 62.98 o 5 2 1 2042.63 2110.40 81.37 o 6 2 1 10.96 2.89 10.22 o 7 2 1 3515.27 3697.15 139.60 o 8 2 1 302.00 341.47 46.23 o 9 2 1 743.58 595.66 55.47 o -9 3 1 91.10 116.71 25.70 o -8 3 1 1340.13 1220.27 85.22 o -7 3 1 273.02 320.03 41.56 o -6 3 1 177.73 166.94 23.53 o -5 3 1 1681.62 1558.02 90.84 o -4 3 1 1277.65 1260.25 56.60 o -3 3 1 25.36 10.57 6.92 o -2 3 1 1005.80 981.59 27.34 o -1 3 1 1050.20 1129.03 78.54 o 0 3 1 1019.30 949.46 17.05 o 1 3 1 2172.32 2080.85 41.88 o 2 3 1 9827.40 9671.72 271.81 o 3 3 1 129.57 114.66 8.42 o 4 3 1 3895.47 3776.92 108.29 o 5 3 1 42.98 75.98 13.86 o 6 3 1 4000.90 4156.17 197.31 o 7 3 1 499.36 483.91 38.80 o 8 3 1 2108.73 2153.76 91.67 o -8 4 1 45.11 57.64 27.01 o -7 4 1 1708.83 1630.15 103.82 o -6 4 1 911.78 833.30 41.59 o -5 4 1 971.57 943.65 33.89 o -4 4 1 361.52 322.54 17.03 o -3 4 1 2922.30 2770.20 80.38 o -2 4 1 1351.29 1411.25 53.30 o -1 4 1 152.74 149.13 5.65 o 0 4 1 1936.58 1985.22 34.28 o 1 4 1 6084.78 6149.57 118.68 o 2 4 1 529.22 484.90 20.34 o 3 4 1 7435.98 7192.87 214.18 o 4 4 1 309.37 304.31 22.09 o 5 4 1 1585.39 1507.78 49.73 o 6 4 1 33.43 60.32 28.82 o 7 4 1 3269.90 3339.21 188.82 o 8 4 1 25.90 58.64 31.28 o -8 5 1 608.16 545.43 55.18 o -7 5 1 5.73 -5.50 19.63 o -6 5 1 1712.07 1703.05 106.70 o -5 5 1 550.80 524.74 29.25 o -4 5 1 3034.04 2910.56 86.14 o -3 5 1 998.41 970.29 33.58 o -2 5 1 7531.28 7357.02 250.19 o -1 5 1 7148.14 7331.70 140.65 o 0 5 1 5166.44 5242.95 87.57 o 1 5 1 264.08 255.07 8.95 o 2 5 1 7243.79 6899.35 173.70 o 3 5 1 9246.78 8891.03 370.66 o 4 5 1 389.66 420.40 25.08 o 5 5 1 667.34 641.19 41.03 o 6 5 1 5079.37 5129.42 270.45 o 7 5 1 418.07 501.83 59.12 o 8 5 1 324.98 349.79 53.11 o -8 6 1 0.12 -25.13 25.13 o -7 6 1 1178.36 1113.92 82.15 o -6 6 1 17.68 -2.43 21.31 o -5 6 1 5625.19 5665.58 198.87 o -4 6 1 36.76 0.36 12.00 o -3 6 1 4166.33 4015.76 141.81 o -2 6 1 865.63 825.68 25.18 o -1 6 1 19056.71 18630.40 387.04 o 0 6 1 332.21 363.03 9.47 o 1 6 1 4408.57 4253.34 92.43 o 2 6 1 249.30 246.34 10.18 o 3 6 1 2342.31 2207.50 84.33 o 4 6 1 2067.66 2000.75 79.12 o 5 6 1 476.90 512.35 31.09 o 6 6 1 384.84 424.53 53.14 o 7 6 1 159.51 170.32 37.29 o 8 6 1 104.72 113.01 39.01 o -8 7 1 370.06 331.35 52.27 o -7 7 1 59.25 57.96 27.91 o -6 7 1 5567.26 5765.38 297.91 o -5 7 1 4.24 -3.10 26.51 o -4 7 1 1562.10 1479.45 62.02 o -3 7 1 28.73 30.43 9.85 o -2 7 1 6060.05 5645.05 134.98 o -1 7 1 117.02 136.66 8.08 o 0 7 1 7504.59 7717.20 184.63 o 1 7 1 3218.22 3293.97 73.52 o 2 7 1 5720.82 5511.64 132.35 o 3 7 1 114.55 113.90 24.37 o 4 7 1 847.96 857.08 42.31 o 5 7 1 389.63 395.62 51.81 o 6 7 1 1029.51 1089.02 85.00 o 7 7 1 76.42 56.21 30.63 o 8 7 1 17.73 7.54 28.98 o -7 8 1 251.18 276.98 46.44 o -6 8 1 233.86 204.37 38.68 o -5 8 1 4698.99 4753.96 172.01 o -4 8 1 20.76 6.41 11.63 o -3 8 1 247.19 267.03 29.13 o -2 8 1 1.46 -3.06 3.94 o -1 8 1 7220.25 7201.99 153.88 o 0 8 1 2.53 3.59 2.58 o 1 8 1 596.06 581.27 18.11 o 2 8 1 765.72 769.25 23.99 o 3 8 1 3144.79 3236.36 81.42 o 4 8 1 493.91 488.71 44.65 o 5 8 1 2964.65 2976.32 171.19 o 6 8 1 65.73 33.64 25.81 o 7 8 1 219.44 285.10 49.68 o -7 9 1 24.52 23.64 25.94 o -6 9 1 915.23 876.72 72.29 o -5 9 1 235.96 226.66 38.71 o -4 9 1 483.45 436.83 49.78 o -3 9 1 82.88 87.68 8.33 o -2 9 1 1645.16 1653.16 45.03 o -1 9 1 985.22 985.70 40.75 o 0 9 1 544.14 578.45 23.79 o 1 9 1 524.22 520.69 20.91 o 2 9 1 2199.54 2220.39 58.52 o 3 9 1 2571.87 2514.52 76.96 o 4 9 1 931.28 920.78 46.86 o 5 9 1 223.61 233.03 41.08 o 6 9 1 2121.39 2107.01 135.90 o 7 9 1 160.57 164.72 41.82 o -6 10 1 0.97 -12.55 20.93 o -5 10 1 313.21 335.01 46.67 o -4 10 1 17.79 10.50 6.83 o -3 10 1 333.73 351.83 18.19 o -2 10 1 143.65 118.41 13.28 o -1 10 1 618.01 544.12 28.13 o 0 10 1 41.70 41.32 8.85 o 1 10 1 1986.91 1867.18 72.01 o 2 10 1 57.62 41.87 11.39 o 3 10 1 1685.37 1710.81 56.40 o 4 10 1 1.46 8.39 8.41 o 5 10 1 1920.89 1929.35 124.68 o 6 10 1 220.67 191.99 41.79 o -4 11 1 1475.43 1463.28 60.16 o -3 11 1 165.52 177.92 16.44 o -2 11 1 898.77 865.79 40.21 o -1 11 1 91.88 93.59 14.33 o 0 11 1 755.94 682.31 34.32 o 1 11 1 1781.94 1707.69 68.41 o 2 11 1 3650.34 3789.66 138.99 o 3 11 1 92.31 87.97 13.99 o 4 11 1 294.90 298.89 41.92 o 5 11 1 1292.34 1262.67 71.32 o -5 12 1 897.28 945.45 56.96 o -4 12 1 544.24 558.62 31.69 o -3 12 1 4613.23 4703.83 167.84 o -2 12 1 530.17 518.02 44.49 o -1 12 1 938.54 857.10 41.97 o 0 12 1 36.26 25.00 12.31 o 1 12 1 2098.80 2012.18 80.16 o 2 12 1 239.54 261.20 22.04 o 3 12 1 555.34 554.14 31.90 o 4 12 1 70.69 60.74 19.44 o 5 12 1 910.38 814.78 52.75 o -4 13 1 2356.60 2466.92 132.09 o -3 13 1 82.83 90.66 20.00 o -2 13 1 1500.76 1483.16 64.53 o -1 13 1 0.83 -6.07 14.07 o 0 13 1 2948.77 2905.70 111.30 o 1 13 1 142.11 121.16 20.00 o 2 13 1 643.32 599.61 34.93 o 3 13 1 140.00 130.43 35.00 o 4 13 1 1021.84 1094.35 69.25 o -2 14 1 91.03 58.12 30.24 o -1 14 1 1257.22 1262.30 87.70 o 0 14 1 520.00 518.83 35.68 o 1 14 1 1069.02 1094.61 100.36 o 2 14 1 91.72 28.14 26.84 o -8 0 2 893.29 902.14 62.75 o -6 0 2 8752.07 8297.80 398.11 o -4 0 2 6886.01 6786.41 312.50 o -2 0 2 672.98 634.76 34.67 o 0 0 2 25417.83 26602.61 614.66 o 2 0 2 1034.69 1112.56 87.16 o 4 0 2 4123.77 3702.73 129.63 o 6 0 2 115.85 66.40 25.20 o 8 0 2 1819.32 1913.08 122.61 o -9 1 2 160.18 164.22 20.77 o -8 1 2 26.38 32.66 13.26 o -7 1 2 6819.37 6443.25 223.35 o -6 1 2 1.32 4.30 21.70 o -5 1 2 1804.62 1715.14 64.51 o -4 1 2 442.01 470.82 23.07 o -3 1 2 12547.04 11977.21 481.81 o -2 1 2 3298.79 3291.68 91.19 o -1 1 2 17961.66 18426.61 349.27 o 0 1 2 2.69 0.83 1.13 o 1 1 2 6590.95 6666.93 128.13 o 2 1 2 5337.26 5112.77 99.09 o 3 1 2 2908.22 2677.67 73.83 o 4 1 2 320.80 311.65 13.31 o 5 1 2 2094.61 1962.46 47.34 o 6 1 2 155.51 137.42 18.25 o 7 1 2 384.93 342.50 36.74 o 8 1 2 0.04 41.84 30.40 o -9 2 2 168.12 162.30 23.42 o -8 2 2 706.25 712.93 37.46 o -7 2 2 114.51 71.87 22.35 o -6 2 2 1180.46 1166.43 74.16 o -5 2 2 667.04 664.62 31.78 o -4 2 2 5329.96 5298.54 145.76 o -3 2 2 4446.93 4318.84 103.99 o -2 2 2 47.18 83.33 7.86 o -1 2 2 0.76 -1.87 1.87 o 0 2 2 18188.33 19214.50 314.76 o 1 2 2 6300.51 6544.17 126.13 o 2 2 2 7032.80 7055.98 160.30 o 3 2 2 1170.77 1167.25 31.66 o 4 2 2 5003.13 4792.12 116.25 o 5 2 2 13.88 33.46 6.75 o 6 2 2 1408.75 1510.59 68.32 o 7 2 2 0.10 40.58 17.26 o 8 2 2 1628.47 1701.40 79.34 o -9 3 2 658.88 579.00 52.75 o -8 3 2 395.59 364.34 43.15 o -7 3 2 179.39 225.30 34.12 o -6 3 2 250.72 223.57 22.18 o -5 3 2 474.69 450.73 21.86 o -4 3 2 193.17 249.93 17.50 o -3 3 2 6364.67 6228.11 148.48 o -2 3 2 308.95 274.61 10.97 o -1 3 2 23.45 29.70 6.13 o 0 3 2 4233.17 4301.48 72.00 o 1 3 2 18063.42 18188.14 344.83 o 2 3 2 2516.68 2561.53 88.34 o 3 3 2 4393.21 4219.40 142.40 o 4 3 2 70.36 84.93 9.10 o 5 3 2 6903.35 6972.87 167.93 o 6 3 2 107.88 147.62 29.61 o 7 3 2 3485.78 3530.57 136.01 o 8 3 2 22.52 31.01 19.15 o -8 4 2 1210.34 1164.44 81.83 o -7 4 2 0.00 -15.46 15.46 o -6 4 2 2.61 -5.38 10.72 o -5 4 2 104.51 88.60 10.96 o -4 4 2 7426.98 7418.81 243.01 o -3 4 2 37.19 49.81 7.42 o -2 4 2 3382.12 3341.19 81.90 o -1 4 2 1653.95 1627.98 33.56 o 0 4 2 6119.71 6122.09 101.87 o 1 4 2 33.77 41.89 3.81 o 2 4 2 14501.88 14924.16 370.84 o 3 4 2 2382.23 2257.98 70.54 o 4 4 2 2202.90 2151.98 70.34 o 5 4 2 664.34 669.19 34.58 o 6 4 2 5264.20 5597.10 198.82 o 7 4 2 49.84 67.23 19.91 o 8 4 2 966.18 920.00 51.98 o -8 5 2 443.18 407.13 45.93 o -7 5 2 265.99 219.03 37.13 o -6 5 2 430.36 406.97 44.08 o -5 5 2 2456.88 2381.48 114.80 o -4 5 2 661.57 590.67 24.68 o -3 5 2 3536.08 3523.09 101.00 o -2 5 2 1452.85 1400.02 51.89 o -1 5 2 3795.88 3564.57 70.29 o 0 5 2 415.28 408.02 9.55 o 1 5 2 6596.30 6729.00 130.49 o 2 5 2 2028.15 1981.75 42.34 o 3 5 2 846.35 773.93 37.05 o 4 5 2 95.24 119.44 15.08 o 5 5 2 1384.75 1439.76 78.71 o 6 5 2 61.92 105.70 33.90 o 7 5 2 1158.63 1257.82 94.80 o 8 5 2 13.38 38.93 19.28 o -8 6 2 1687.89 1771.45 114.72 o -7 6 2 2.11 -9.22 16.53 o -6 6 2 4581.26 4524.48 236.85 o -5 6 2 272.04 266.50 22.32 o -4 6 2 3387.58 3183.47 132.43 o -3 6 2 2285.38 2141.77 80.55 o -2 6 2 12724.72 12556.24 262.74 o -1 6 2 164.02 171.62 12.76 o 0 6 2 818.94 848.71 20.07 o 1 6 2 170.42 183.72 13.22 o 2 6 2 3764.79 3693.82 90.46 o 3 6 2 990.83 930.16 40.46 o 4 6 2 1061.80 1084.10 49.78 o 5 6 2 428.26 393.48 53.56 o 6 6 2 508.02 528.97 58.93 o 7 6 2 578.45 662.35 66.34 o 8 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