#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/39/2013998.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_2013998_Fobs loop_ _publ_author_name 'Genge, Anthony R. J.' 'Levason, William' 'Patel, Rina' 'Reid, Gillian' 'Webster, Michael' _publ_section_title ; Hydrates of tin tetrachloride ; _journal_issue 4 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first i47 _journal_page_last i49 _journal_volume 60 _journal_year 2004 _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 90.220 _cell_angle_gamma 90.000 _cell_length_a 6.3619 _cell_length_b 11.0710 _cell_length_c 11.8953 _exptl_crystal_F_000 592.00 _reflns_d_resolution_high 0.8410 _[local]_cod_data_source_file gd1307Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' SnCl4.3H2O' _shelx_refln_list_code 4 _shelx_f_calc_maximum 243.52 _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 18307.95 16984.74 173.97 o 2 0 0 9848.67 10981.61 83.95 o 3 0 0 2535.79 2850.84 39.98 o 4 0 0 4653.22 5014.82 64.17 o 5 0 0 809.71 848.60 28.55 o 6 0 0 17.70 -7.78 15.76 o 7 0 0 8092.30 8145.31 126.21 o 1 1 0 24923.28 23128.13 293.77 o 2 1 0 8454.38 8392.76 124.70 o 3 1 0 5568.99 6309.65 67.22 o 4 1 0 78.86 108.38 6.13 o 5 1 0 3661.93 3847.27 91.70 o 6 1 0 12110.80 12731.69 138.46 o 7 1 0 5972.00 6208.28 101.29 o 0 2 0 47020.77 39831.43 462.38 o 1 2 0 15728.86 15055.52 181.95 o 3 2 0 7533.31 7629.88 101.23 o 4 2 0 13733.17 13758.16 122.98 o 5 2 0 3124.70 3124.38 56.44 o 6 2 0 1102.34 1126.74 67.56 o 7 2 0 3766.54 4040.84 80.92 o 1 3 0 729.78 752.96 16.71 o 2 3 0 49669.13 46577.07 336.23 o 3 3 0 9828.27 10440.36 97.76 o 4 3 0 2721.67 2760.32 47.78 o 5 3 0 11459.35 11625.47 121.68 o 6 3 0 2459.44 2540.68 58.09 o 7 3 0 26.48 60.30 15.64 o 0 4 0 2989.68 3236.87 54.25 o 1 4 0 8217.94 8015.66 79.30 o 2 4 0 1303.62 1438.20 44.38 o 3 4 0 12102.90 12326.88 151.61 o 4 4 0 17740.34 17953.15 153.83 o 5 4 0 7269.78 7384.46 94.32 o 6 4 0 1227.47 1326.51 59.65 o 7 4 0 1144.33 1205.40 43.70 o 1 5 0 7126.89 7333.78 71.43 o 2 5 0 33651.38 32678.12 264.05 o 3 5 0 3334.91 3447.60 92.21 o 4 5 0 1324.84 1334.45 36.28 o 5 5 0 4821.89 4905.71 141.32 o 6 5 0 1192.58 1282.96 43.23 o 0 6 0 12140.20 11781.20 146.12 o 1 6 0 2675.77 2959.30 44.50 o 2 6 0 1641.20 1684.98 34.90 o 3 6 0 6375.54 6405.25 118.31 o 4 6 0 6187.50 6222.80 83.87 o 5 6 0 2390.48 2404.89 54.66 o 6 6 0 26.25 31.11 11.87 o 1 7 0 12070.75 11012.31 105.39 o 2 7 0 2617.68 2570.22 76.64 o 3 7 0 2437.37 2503.37 49.63 o 4 7 0 52.77 59.65 22.37 o 5 7 0 828.61 867.67 35.97 o 6 7 0 3637.71 3627.49 77.09 o 0 8 0 27336.09 26047.39 285.44 o 1 8 0 1949.16 2660.45 50.79 o 2 8 0 868.15 1098.96 32.51 o 3 8 0 3260.78 3268.64 59.54 o 4 8 0 3765.08 3783.04 76.20 o 5 8 0 1.52 26.15 14.24 o 6 8 0 25.72 16.43 24.23 o 1 9 0 1638.67 1581.74 40.47 o 2 9 0 565.72 601.05 22.33 o 3 9 0 3452.92 3304.52 64.37 o 4 9 0 175.01 157.98 10.21 o 5 9 0 1692.88 1749.33 52.48 o 0 10 0 3060.25 2784.83 80.76 o 1 10 0 2470.24 2383.38 64.62 o 2 10 0 101.36 216.15 14.29 o 3 10 0 1705.26 1689.43 52.87 o 4 10 0 1842.33 1786.15 53.10 o 1 11 0 795.16 707.15 33.05 o 2 11 0 3472.35 3243.19 148.38 o 3 11 0 75.88 80.63 20.74 o 4 11 0 22.86 39.30 14.52 o 0 12 0 46.99 37.38 13.56 o 1 12 0 1120.91 1075.46 40.29 o 2 12 0 34.96 29.36 16.48 o 3 12 0 399.35 362.81 15.47 o 1 13 0 1079.47 956.12 35.02 o -7 1 1 6.50 -8.19 22.53 o -6 1 1 1305.55 1180.12 54.95 o -5 1 1 560.63 480.49 31.28 o -4 1 1 845.87 764.97 35.16 o -3 1 1 3.09 -5.61 11.83 o -2 1 1 3941.87 4101.61 61.10 o -1 1 1 142.78 133.23 7.00 o 0 1 1 680.75 677.08 13.95 o 1 1 1 595.87 670.11 18.34 o 2 1 1 2802.06 3148.52 52.06 o 3 1 1 2327.34 2629.10 55.47 o 4 1 1 5257.70 5834.73 98.53 o 5 1 1 0.07 27.33 14.93 o 6 1 1 1516.61 1698.71 67.45 o 7 1 1 29.97 31.03 26.35 o -7 2 1 2.70 27.54 18.52 o -6 2 1 2.32 -0.85 21.05 o -5 2 1 237.81 272.26 18.06 o -4 2 1 1248.49 1368.40 47.48 o -3 2 1 6350.07 6890.57 99.41 o -2 2 1 4763.13 5087.61 72.49 o -1 2 1 327.40 414.43 16.15 o 0 2 1 3127.53 3416.34 45.11 o 1 2 1 1729.74 1917.84 34.67 o 2 2 1 27067.64 27978.46 262.21 o 3 2 1 1556.72 1801.12 47.10 o 4 2 1 25.75 48.05 7.72 o 5 2 1 2464.48 2619.62 72.59 o 6 2 1 776.78 878.30 52.65 o 7 2 1 281.18 317.55 20.67 o -7 3 1 14.67 8.68 14.60 o -6 3 1 4062.45 4217.37 106.57 o -5 3 1 92.21 125.53 10.95 o -4 3 1 4749.77 5090.30 94.71 o -3 3 1 1069.06 1191.39 39.66 o -2 3 1 3494.52 3749.18 62.98 o -1 3 1 290.27 314.09 16.15 o 1 3 1 1688.88 1861.78 37.98 o 2 3 1 269.74 351.91 19.30 o 3 3 1 1971.05 2190.46 54.38 o 4 3 1 1589.08 1632.53 52.42 o 5 3 1 253.00 264.36 16.97 o 6 3 1 1405.81 1598.58 64.25 o 7 3 1 103.40 122.89 14.34 o -7 4 1 332.16 368.68 23.38 o -6 4 1 54.36 45.55 10.62 o -5 4 1 1484.91 1646.58 59.62 o -4 4 1 2376.95 2586.55 67.66 o -3 4 1 147.10 180.11 11.63 o -2 4 1 1156.86 1203.01 36.27 o -1 4 1 1.99 14.13 9.74 o 0 4 1 1847.75 1835.76 39.76 o 1 4 1 3308.84 3404.61 58.69 o 2 4 1 2985.72 3264.72 62.60 o 3 4 1 8344.88 8733.69 124.34 o 4 4 1 663.84 664.79 34.98 o 5 4 1 128.54 160.79 12.35 o 6 4 1 19.97 32.14 19.50 o 7 4 1 163.97 190.63 15.94 o -6 5 1 261.28 245.89 16.30 o -5 5 1 1188.64 1189.06 52.88 o -4 5 1 537.51 566.44 33.30 o -3 5 1 3439.97 3610.30 76.16 o -2 5 1 634.37 672.61 29.73 o -1 5 1 5024.91 5095.37 80.42 o 0 5 1 244.67 252.37 13.72 o 1 5 1 2103.44 2265.51 50.45 o 2 5 1 3941.67 4018.99 74.14 o 3 5 1 1758.73 1761.49 52.83 o 4 5 1 9099.36 9879.35 150.28 o 5 5 1 3012.88 3107.80 86.39 o 6 5 1 27.15 37.77 21.60 o -6 6 1 168.25 203.13 15.24 o -5 6 1 397.71 406.21 24.75 o -4 6 1 8715.42 9451.96 151.36 o -3 6 1 312.81 328.32 18.94 o -2 6 1 9376.90 9578.96 134.00 o -1 6 1 5495.67 5401.03 89.54 o 0 6 1 915.17 938.60 34.41 o 1 6 1 185.68 222.15 14.16 o 2 6 1 1895.85 1897.51 53.19 o 3 6 1 2831.03 2908.26 71.43 o 4 6 1 1947.64 2044.45 64.61 o 5 6 1 489.80 507.46 26.79 o 6 6 1 3.30 -8.03 22.09 o -6 7 1 8.08 38.54 9.97 o -5 7 1 379.00 415.26 24.13 o -4 7 1 1237.76 1241.22 55.52 o -3 7 1 1527.32 1397.67 53.14 o -2 7 1 7006.05 7256.25 118.37 o -1 7 1 2764.02 2620.75 64.40 o 0 7 1 7408.58 7279.04 112.79 o 1 7 1 4636.85 4658.69 87.50 o 2 7 1 1831.45 1892.24 57.17 o 3 7 1 2428.00 2432.66 68.00 o 4 7 1 4065.26 4194.38 99.33 o 5 7 1 5352.18 5411.11 123.90 o 6 7 1 457.00 454.45 30.12 o -5 8 1 512.36 495.52 29.30 o -4 8 1 2647.20 2592.88 82.15 o -3 8 1 2948.56 2996.61 80.63 o -2 8 1 2494.09 2347.95 67.12 o -1 8 1 11385.87 11216.16 159.37 o 0 8 1 2480.58 2427.28 64.74 o 1 8 1 13.89 17.77 13.33 o 2 8 1 491.11 556.54 35.55 o 3 8 1 1169.88 1148.66 50.32 o 4 8 1 1482.78 1634.21 64.48 o 5 8 1 260.18 303.78 19.56 o -5 9 1 73.62 93.83 13.61 o -4 9 1 380.65 426.21 27.18 o -3 9 1 1763.01 1742.86 64.97 o -2 9 1 5934.33 5864.73 117.88 o -1 9 1 56.09 75.59 9.92 o 0 9 1 2937.37 2938.49 77.37 o 1 9 1 6444.92 6154.97 117.42 o 2 9 1 2291.16 2265.33 71.04 o 3 9 1 26.38 29.92 10.31 o 4 9 1 20.09 45.00 23.87 o 5 9 1 2495.02 2425.24 89.15 o -4 10 1 1254.12 1248.09 63.24 o -3 10 1 1517.54 1413.38 64.69 o -2 10 1 22.26 26.35 17.00 o -1 10 1 1947.15 1835.07 66.44 o 0 10 1 5264.80 5034.71 109.30 o 1 10 1 4378.09 4258.81 102.20 o 2 10 1 7916.09 7403.58 143.59 o 3 10 1 7628.08 7430.94 148.36 o 4 10 1 919.61 856.71 52.93 o -4 11 1 4391.92 3925.29 119.87 o -3 11 1 3672.81 3255.00 100.88 o -2 11 1 892.66 820.90 51.51 o -1 11 1 19.54 31.83 10.00 o 0 11 1 153.43 157.90 14.13 o 1 11 1 5671.16 5265.79 121.60 o 2 11 1 4181.78 3953.61 107.13 o 3 11 1 160.73 166.89 14.85 o 4 11 1 272.02 261.85 18.19 o -3 12 1 33.03 46.60 12.37 o -2 12 1 120.26 104.40 15.06 o -1 12 1 1596.03 1491.27 66.34 o 0 12 1 5200.51 4667.06 119.95 o 1 12 1 747.23 694.06 34.57 o 2 12 1 2879.14 2601.17 90.81 o 3 12 1 5917.77 5287.47 138.63 o -1 13 1 1579.95 1400.02 71.66 o 0 13 1 1669.75 1586.85 79.03 o 1 13 1 4049.84 3457.88 112.27 o -7 0 2 937.07 676.26 34.44 o -6 0 2 1331.13 987.30 50.69 o -5 0 2 5909.20 4352.12 93.98 o -4 0 2 7267.50 5348.44 94.73 o -3 0 2 3300.75 2556.12 54.48 o -2 0 2 3898.23 2859.05 50.14 o -1 0 2 30195.20 23122.58 344.16 o 0 0 2 11085.37 8859.58 87.76 o 1 0 2 2239.76 1844.29 32.68 o 2 0 2 4513.27 3789.92 59.62 o 3 0 2 40644.88 35561.41 337.19 o 4 0 2 2535.61 2365.44 60.71 o 5 0 2 5507.47 5136.13 103.49 o 6 0 2 9291.14 8769.09 156.53 o 7 0 2 7507.38 7314.40 159.24 o -7 1 2 2951.62 2383.86 87.89 o -6 1 2 3426.61 2868.14 85.82 o -5 1 2 1753.50 1606.12 58.02 o -4 1 2 19936.62 17532.10 206.39 o -3 1 2 35744.72 31245.53 303.37 o -2 1 2 804.04 977.69 29.11 o -1 1 2 2880.71 2841.04 43.94 o 0 1 2 32589.04 27916.61 365.73 o 1 1 2 22381.90 20834.85 331.53 o 2 1 2 2660.24 2679.99 49.21 o 3 1 2 5102.32 5267.24 83.86 o 4 1 2 10253.26 10813.46 147.59 o 5 1 2 1401.79 1646.68 57.56 o 6 1 2 1846.03 1991.10 71.41 o 7 1 2 681.99 812.76 48.75 o -7 2 2 31.02 17.62 23.61 o -6 2 2 5108.47 5228.75 118.68 o -5 2 2 10564.45 10567.13 161.36 o -4 2 2 2737.30 2954.40 69.26 o -3 2 2 360.86 378.42 16.92 o -2 2 2 8354.51 8466.88 104.91 o -1 2 2 23153.09 22102.21 206.78 o 0 2 2 6645.04 6605.80 76.34 o 1 2 2 4686.75 4640.51 62.98 o 2 2 2 22790.90 22707.65 222.66 o 3 2 2 17668.33 18783.42 204.42 o 4 2 2 1031.12 1118.17 42.55 o 5 2 2 2687.51 2823.63 76.88 o 6 2 2 5291.71 5496.67 123.33 o 7 2 2 2907.38 3161.61 99.43 o -7 3 2 4630.73 4497.88 123.31 o -6 3 2 2521.31 2717.32 87.01 o -5 3 2 2710.25 2799.29 77.94 o -4 3 2 3908.84 4381.60 87.86 o -3 3 2 7034.54 7409.83 109.25 o -2 3 2 5931.43 6063.05 87.37 o -1 3 2 249.25 232.17 15.27 o 0 3 2 5114.36 5029.54 68.23 o 1 3 2 51167.57 49710.80 664.29 o 2 3 2 7823.21 8340.45 107.78 o 3 3 2 6192.46 6738.20 103.08 o 4 3 2 8243.05 9137.14 136.12 o 5 3 2 9229.94 10051.77 158.59 o 6 3 2 29.65 34.05 23.02 o 7 3 2 1710.78 1917.14 79.10 o -7 4 2 636.08 708.65 36.30 o -6 4 2 6873.56 7352.35 147.41 o -5 4 2 10156.68 10878.33 169.57 o -4 4 2 1778.39 1838.84 58.51 o -3 4 2 1087.83 1099.36 40.51 o -2 4 2 23879.93 24543.34 248.86 o -1 4 2 25127.58 25024.63 244.36 o 0 4 2 156.05 148.13 8.76 o 1 4 2 8556.21 8860.67 110.62 o 2 4 2 22054.44 22977.05 236.20 o 3 4 2 2145.59 2477.66 60.48 o 4 4 2 1956.23 2056.13 61.48 o 5 4 2 723.78 742.00 41.15 o 6 4 2 4247.24 4491.11 113.23 o 7 4 2 311.76 343.72 22.68 o -6 5 2 532.95 553.57 31.65 o -5 5 2 1181.64 1291.72 56.29 o -4 5 2 478.49 641.82 35.55 o -3 5 2 7117.12 7522.26 118.73 o -2 5 2 10751.44 11219.77 144.10 o -1 5 2 2317.20 2251.66 51.98 o 0 5 2 7908.69 8257.63 109.82 o 1 5 2 13340.07 13626.57 158.34 o 2 5 2 3028.21 3085.15 65.05 o 3 5 2 257.91 299.52 16.69 o 4 5 2 7766.09 8108.02 135.01 o 5 5 2 16112.42 16937.09 231.60 o 6 5 2 0.67 -4.73 20.38 o -6 6 2 982.79 1117.24 57.74 o -5 6 2 2677.16 3038.15 86.91 o -4 6 2 3849.73 4093.78 94.19 o -3 6 2 9.09 41.31 9.25 o -2 6 2 15882.89 16194.37 194.09 o -1 6 2 21269.45 22078.60 237.41 o 0 6 2 346.25 399.19 24.36 o 1 6 2 3030.44 3230.88 68.12 o 2 6 2 1862.91 1895.10 53.14 o 3 6 2 4690.60 5121.23 98.32 o 4 6 2 2950.63 3200.80 83.42 o 5 6 2 1306.37 1419.24 60.19 o 6 6 2 5493.69 5579.21 134.41 o -6 7 2 1155.21 1139.30 61.85 o -5 7 2 819.83 801.86 49.42 o -4 7 2 5296.72 5494.27 115.45 o -3 7 2 10233.44 10341.81 157.54 o -2 7 2 1716.09 1830.67 56.09 o -1 7 2 1170.45 1263.46 45.29 o 0 7 2 13923.72 14353.51 178.82 o 1 7 2 1662.13 1775.78 52.96 o 2 7 2 146.07 154.77 10.51 o 3 7 2 453.16 518.00 24.88 o 4 7 2 6916.88 7211.30 135.40 o 5 7 2 2167.42 2188.47 80.19 o 6 7 2 757.55 818.94 51.95 o -5 8 2 1757.42 1797.53 72.83 o -4 8 2 923.97 988.95 53.32 o -3 8 2 4319.69 4256.77 99.00 o -2 8 2 536.96 570.26 34.72 o -1 8 2 4031.49 4022.35 87.45 o 0 8 2 9044.94 8779.63 136.95 o 1 8 2 141.17 164.61 11.29 o 2 8 2 3272.63 3470.69 83.24 o 3 8 2 11091.57 11535.39 176.39 o 4 8 2 23.17 23.07 11.57 o 5 8 2 1677.19 1651.70 73.65 o -5 9 2 63.80 89.51 11.88 o -4 9 2 7259.34 7080.53 145.50 o -3 9 2 3379.22 3323.95 92.12 o -2 9 2 4.90 -15.47 18.11 o -1 9 2 32.65 25.65 20.02 o 0 9 2 4370.36 4352.51 95.87 o 1 9 2 5426.28 5508.79 111.55 o 2 9 2 224.41 239.38 14.18 o 3 9 2 4072.37 4025.58 102.90 o 4 9 2 2753.06 2695.62 89.10 o 5 9 2 113.02 118.66 14.78 o -4 10 2 159.38 174.30 15.14 o -3 10 2 866.11 872.65 52.88 o -2 10 2 455.21 486.35 27.31 o -1 10 2 431.00 415.85 24.67 o 0 10 2 3603.69 3434.94 89.98 o 1 10 2 90.24 129.04 11.70 o 2 10 2 7145.52 6891.65 138.29 o 3 10 2 2897.31 2702.88 89.28 o 4 10 2 210.40 206.65 16.90 o -4 11 2 122.82 129.45 15.37 o -3 11 2 890.34 832.81 53.94 o -2 11 2 1082.97 1130.81 58.26 o -1 11 2 329.82 347.31 20.54 o 0 11 2 565.34 518.13 29.14 o 1 11 2 2994.55 2755.04 88.40 o 2 11 2 547.08 519.86 31.83 o 3 11 2 179.33 188.59 15.76 o 4 11 2 462.87 450.65 25.91 o -2 12 2 4201.24 3925.34 114.55 o -1 12 2 1258.39 1174.54 60.45 o 0 12 2 946.02 770.89 51.33 o 1 12 2 1218.74 1072.19 60.04 o 2 12 2 1104.70 1006.75 57.69 o 0 13 2 572.23 554.84 34.93 o -7 1 3 211.09 158.39 15.19 o -6 1 3 1360.06 1187.79 55.85 o -5 1 3 619.19 628.95 35.88 o -4 1 3 303.45 266.48 16.95 o -3 1 3 5509.50 5016.03 83.78 o -2 1 3 3523.30 3199.49 56.86 o -1 1 3 10771.99 9341.52 104.71 o 0 1 3 1260.69 1303.04 28.44 o 1 1 3 2803.22 2703.24 45.83 o 2 1 3 536.38 529.75 23.59 o 3 1 3 313.98 305.00 16.12 o 4 1 3 468.68 468.16 29.97 o 5 1 3 189.55 194.50 12.61 o 6 1 3 1982.99 1980.54 72.23 o 7 1 3 555.69 493.25 33.02 o -7 2 3 3.89 12.01 19.27 o -6 2 3 280.45 275.03 15.89 o -5 2 3 934.64 933.92 46.01 o -4 2 3 346.85 334.14 18.83 o -3 2 3 1906.25 1964.93 50.71 o -2 2 3 1590.22 1613.80 40.38 o -1 2 3 27878.36 26815.67 250.28 o 0 2 3 734.73 766.42 23.84 o 1 2 3 10811.25 11561.84 126.61 o 2 2 3 3606.04 3635.54 63.55 o 3 2 3 3053.88 3141.08 65.00 o 4 2 3 1014.90 1114.48 41.98 o 5 2 3 3360.99 3388.18 85.30 o 6 2 3 595.81 627.77 30.66 o 7 2 3 41.79 40.87 26.30 o -7 3 3 10.42 26.22 19.35 o -6 3 3 1350.37 1362.98 63.55 o -5 3 3 97.97 160.35 13.25 o -4 3 3 405.13 428.02 21.34 o -3 3 3 4872.01 5204.41 89.41 o -2 3 3 1425.44 1407.46 39.91 o -1 3 3 12902.10 12764.52 141.44 o 0 3 3 1147.32 1139.56 31.23 o 1 3 3 6582.43 6911.57 91.40 o 3 3 3 1808.13 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