#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/17/2011793.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_2011793_Fobs loop_ _publ_author_name 'Yang, Shoufeng' 'Zavalij, Peter Y.' 'Whittingham, M. Stanley' _publ_section_title ; Li~2~Sn(OH)~6~ ; _journal_issue 3 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 228 _journal_page_last 229 _journal_volume 57 _journal_year 2001 _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 96.596 _cell_angle_gamma 90.000 _cell_length_a 5.1640 _cell_length_b 5.4013 _cell_length_c 9.2982 _exptl_crystal_F_000 1710.00 _reflns_d_resolution_high 0.7379 _[local]_cod_data_source_file br1309Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' lisnoha in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 101.60 _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 0 208.20 208.87 11.56 o 4 0 0 5255.71 5026.74 87.92 o 6 0 0 719.06 801.16 42.37 o 1 1 0 8109.80 8648.12 172.20 o 2 1 0 671.38 684.93 12.40 o 3 1 0 3084.05 3084.83 54.89 o 4 1 0 226.07 227.89 11.59 o 5 1 0 2360.95 2350.26 47.37 o 6 1 0 122.91 136.60 17.07 o 0 2 0 1006.50 987.64 28.77 o 1 2 0 1041.73 1115.25 26.88 o 2 2 0 8575.63 8766.08 77.14 o 3 2 0 273.66 274.33 9.92 o 4 2 0 1705.07 1690.74 36.44 o 5 2 0 30.14 30.81 5.67 o 6 2 0 1438.83 1521.93 45.41 o 1 3 0 3997.76 4164.50 32.72 o 2 3 0 89.40 81.34 5.73 o 3 3 0 3188.34 3230.61 99.28 o 4 3 0 9.91 14.84 4.16 o 5 3 0 1020.87 1007.27 35.78 o 6 3 0 7.08 12.65 4.06 o 0 4 0 4939.71 5103.54 59.52 o 1 4 0 13.44 13.90 1.99 o 2 4 0 1855.67 1857.32 53.84 o 3 4 0 12.99 9.67 3.76 o 4 4 0 1717.27 1646.79 45.32 o 5 4 0 0.90 4.80 3.65 o 1 5 0 1919.75 1956.93 34.64 o 2 5 0 49.20 52.51 7.29 o 3 5 0 1478.40 1418.35 48.56 o 4 5 0 22.79 24.97 5.81 o 0 6 0 485.86 476.08 32.48 o 1 6 0 13.49 15.13 4.42 o 2 6 0 2132.66 2080.60 52.33 o 3 6 0 15.46 18.65 4.90 o 1 7 0 899.35 869.47 50.18 o -5 0 1 2226.65 2305.50 45.09 o -3 0 1 3323.65 3222.78 56.20 o -1 0 1 7781.98 7537.91 368.88 o 1 0 1 6951.25 6561.96 46.60 o 3 0 1 4901.45 4778.29 77.96 o 5 0 1 1962.88 2064.17 64.55 o -6 1 1 969.42 1062.55 49.45 o -5 1 1 28.74 28.35 4.22 o -4 1 1 3463.15 3432.43 74.64 o -3 1 1 0.79 2.05 1.01 o -2 1 1 4221.63 4188.04 82.96 o -1 1 1 0.35 3.87 1.15 o 0 1 1 9924.67 10105.89 205.92 o 1 1 1 10.91 17.38 1.40 o 2 1 1 5031.77 5069.27 56.21 o 3 1 1 35.19 31.37 3.16 o 4 1 1 2378.69 2295.09 52.55 o 5 1 1 25.31 24.29 5.11 o 6 1 1 1305.99 1408.06 60.58 o -6 2 1 2.22 4.13 3.17 o -5 2 1 1390.19 1360.38 38.32 o -4 2 1 2.40 5.58 2.17 o -3 2 1 5042.67 5065.07 69.58 o -2 2 1 48.70 44.04 3.21 o -1 2 1 3290.83 3470.00 31.81 o 0 2 1 160.15 165.53 4.98 o 1 2 1 10321.85 10839.79 227.48 o 2 2 1 126.08 132.19 4.99 o 3 2 1 1347.91 1341.46 21.60 o 4 2 1 27.67 28.48 4.99 o 5 2 1 2030.96 2043.89 58.45 o 6 2 1 4.56 2.26 4.01 o -6 3 1 1007.54 1078.27 55.86 o -5 3 1 160.46 158.31 13.70 o -4 3 1 1944.42 1959.73 45.39 o -3 3 1 165.70 158.10 8.96 o -2 3 1 3346.27 3407.94 61.41 o -1 3 1 199.38 206.28 7.29 o 0 3 1 4244.97 4286.92 87.47 o 1 3 1 108.51 103.76 6.29 o 2 3 1 3458.64 3682.77 103.89 o 3 3 1 24.54 25.83 4.69 o 4 3 1 1956.25 1958.74 65.51 o 5 3 1 59.09 66.11 9.20 o -5 4 1 1241.08 1319.84 43.64 o -4 4 1 1.67 0.98 2.76 o -3 4 1 1313.05 1277.38 28.62 o -2 4 1 34.81 31.56 3.87 o -1 4 1 4331.52 4343.27 101.74 o 0 4 1 115.73 100.87 5.92 o 1 4 1 1235.20 1251.21 34.47 o 2 4 1 81.37 85.65 6.84 o 3 4 1 3610.14 3638.59 90.17 o 4 4 1 43.59 42.75 7.18 o 5 4 1 707.72 699.49 32.07 o -4 5 1 734.19 707.20 31.67 o -3 5 1 9.33 9.44 3.83 o -2 5 1 2634.02 2625.11 54.21 o -1 5 1 8.75 10.57 2.60 o 0 5 1 1609.58 1634.29 50.19 o 1 5 1 12.58 14.01 3.12 o 2 5 1 1796.65 1808.88 35.31 o 3 5 1 5.28 7.48 3.55 o 4 5 1 1210.43 1189.05 41.71 o -3 6 1 1157.50 1161.79 41.46 o -2 6 1 16.10 17.09 4.56 o -1 6 1 1405.66 1395.01 43.41 o 0 6 1 56.70 56.47 7.87 o 1 6 1 1417.69 1393.22 40.45 o 2 6 1 41.84 42.00 11.17 o 3 6 1 922.96 895.88 36.08 o -1 7 1 1.21 11.67 6.02 o 0 7 1 1038.88 971.49 52.66 o 1 7 1 0.38 7.72 5.77 o -6 0 2 1050.26 1129.49 51.29 o -4 0 2 3873.49 3802.40 55.74 o -2 0 2 5260.76 5369.74 83.52 o 0 0 2 8831.77 8239.35 196.74 o 2 0 2 3917.68 3687.04 61.39 o 4 0 2 2345.37 2307.10 63.28 o 6 0 2 1360.52 1453.04 46.51 o -5 1 2 1463.39 1497.18 30.15 o -4 1 2 2.26 3.72 1.87 o -3 1 2 5218.34 5181.83 75.54 o -2 1 2 8.32 8.99 0.98 o -1 1 2 3909.79 3966.51 49.45 o 0 1 2 18.78 25.27 1.79 o 1 1 2 9243.74 9468.45 400.18 o 2 1 2 9.60 9.06 1.33 o 3 1 2 2917.38 2788.66 44.17 o 4 1 2 37.17 36.26 5.85 o 5 1 2 1679.10 1691.68 43.26 o 6 1 2 0.04 2.75 3.42 o -6 2 2 1023.94 1112.72 51.97 o -5 2 2 11.89 13.09 3.26 o -4 2 2 1974.10 2010.76 33.70 o -3 2 2 8.91 11.42 2.53 o -2 2 2 4838.16 5173.17 139.17 o -1 2 2 0.01 2.01 0.64 o 0 2 2 3818.88 3919.85 67.56 o 1 2 2 36.13 47.09 3.64 o 2 2 2 7156.37 7367.07 270.90 o 3 2 2 46.20 51.54 4.63 o 4 2 2 1469.54 1438.42 36.72 o 5 2 2 17.72 21.93 8.15 o 6 2 2 1188.69 1264.35 61.31 o -6 3 2 85.47 90.03 10.36 o -5 3 2 1359.98 1333.29 40.52 o -4 3 2 147.48 137.27 9.34 o -3 3 2 2671.89 2691.64 64.68 o -2 3 2 307.61 277.92 12.16 o -1 3 2 4340.74 4419.55 54.64 o 0 3 2 630.17 629.81 12.28 o 1 3 2 3273.94 3455.11 37.81 o 2 3 2 106.36 112.87 6.92 o 3 3 2 2506.22 2494.88 146.22 o 4 3 2 2.46 2.71 2.55 o 5 3 2 1238.87 1189.91 56.86 o -5 4 2 1.19 0.71 2.83 o -4 4 2 1618.64 1581.23 34.88 o -3 4 2 1.42 4.52 2.40 o -2 4 2 2269.78 2140.70 77.93 o -1 4 2 39.06 37.87 4.09 o 0 4 2 3899.15 3937.08 59.42 o 1 4 2 40.65 39.14 3.69 o 2 4 2 1109.84 1135.23 25.73 o 3 4 2 31.54 35.91 6.08 o 4 4 2 2056.74 2074.30 70.66 o 5 4 2 18.27 20.15 5.30 o -4 5 2 10.74 12.60 4.39 o -3 5 2 804.97 815.75 40.47 o -2 5 2 9.74 9.84 3.88 o -1 5 2 2830.95 2803.69 68.10 o 0 5 2 40.75 41.81 4.90 o 1 5 2 1426.70 1414.00 29.74 o 2 5 2 1.02 0.92 2.20 o 3 5 2 1600.72 1610.74 36.18 o 4 5 2 6.33 5.69 3.80 o -3 6 2 1.16 4.16 3.51 o -2 6 2 1274.85 1203.62 40.29 o -1 6 2 20.14 20.40 8.94 o 0 6 2 1288.52 1229.07 55.43 o 1 6 2 23.35 23.88 5.41 o 2 6 2 1325.45 1301.96 33.18 o 3 6 2 17.25 18.54 4.72 o 0 7 2 2.09 -0.94 5.14 o 1 7 2 848.31 812.47 48.41 o -5 0 3 876.04 863.53 42.03 o -3 0 3 4304.81 4291.39 75.20 o -1 0 3 9690.80 10147.14 310.01 o 1 0 3 2443.53 2244.75 75.41 o 3 0 3 7300.24 6474.53 102.80 o 5 0 3 368.39 354.14 28.32 o -6 1 3 1387.71 1470.96 43.31 o -5 1 3 220.36 214.41 14.12 o -4 1 3 1884.07 1862.62 64.50 o -3 1 3 1367.84 1299.89 52.28 o -2 1 3 7650.78 7809.91 126.17 o -1 1 3 2396.79 2632.13 49.62 o 0 1 3 2905.07 2894.87 68.45 o 1 1 3 1482.79 1503.17 34.44 o 2 1 3 6502.08 6494.30 171.54 o 3 1 3 356.38 314.27 12.10 o 4 1 3 1686.64 1611.44 39.38 o 5 1 3 1.10 4.92 3.38 o 6 1 3 1134.00 1252.78 42.57 o -5 2 3 1978.76 2032.68 37.85 o -4 2 3 30.99 28.36 4.19 o -3 2 3 3735.77 3673.54 135.21 o -2 2 3 20.99 20.71 2.85 o -1 2 3 2507.11 2539.93 21.84 o 0 2 3 14.57 13.88 1.97 o 1 2 3 7248.00 7397.05 221.68 o 2 2 3 87.74 90.57 5.95 o 3 2 3 1281.13 1280.39 25.70 o 4 2 3 62.23 65.72 7.95 o 5 2 3 2357.37 2343.41 54.47 o 6 2 3 33.68 54.20 11.54 o -6 3 3 767.34 819.57 33.85 o -5 3 3 54.30 50.99 6.03 o -4 3 3 2415.48 2389.74 71.34 o -3 3 3 182.60 169.84 9.86 o -2 3 3 1993.74 1997.05 41.20 o -1 3 3 44.72 43.32 3.32 o 0 3 3 5747.05 5814.62 49.64 o 1 3 3 4.62 5.48 1.81 o 2 3 3 2128.17 2181.04 85.21 o 3 3 3 1.63 4.85 2.98 o 4 3 3 1823.39 1727.13 44.14 o 5 3 3 16.22 18.72 4.89 o -5 4 3 1044.67 1065.07 38.97 o -4 4 3 7.35 7.32 3.32 o -3 4 3 1427.90 1352.88 47.53 o -2 4 3 11.06 6.60 3.19 o -1 4 3 3995.56 4088.70 72.20 o 0 4 3 27.43 27.14 2.95 o 1 4 3 1711.28 1658.76 44.04 o 2 4 3 30.71 27.78 3.96 o 3 4 3 2468.07 2487.43 121.19 o 4 4 3 4.36 6.38 3.88 o -4 5 3 990.36 964.86 37.45 o -3 5 3 131.16 134.04 12.80 o -2 5 3 1743.22 1696.04 44.71 o -1 5 3 76.81 74.26 8.81 o 0 5 3 1807.85 1846.43 43.17 o 1 5 3 35.46 39.87 4.12 o 2 5 3 1370.01 1339.77 31.48 o 3 5 3 21.65 19.31 3.97 o 4 5 3 1156.45 1142.29 41.62 o -3 6 3 949.56 938.15 37.76 o -2 6 3 6.88 7.57 3.57 o -1 6 3 987.76 1043.08 36.56 o 0 6 3 23.46 23.08 7.90 o 1 6 3 1663.69 1696.82 67.02 o 2 6 3 22.42 24.26 6.02 o 3 6 3 498.34 500.63 26.78 o -6 0 4 1448.39 1545.97 64.52 o -4 0 4 1998.48 1910.41 59.07 o -2 0 4 5708.59 5683.75 422.97 o 0 0 4 2429.60 2328.98 23.45 o 2 0 4 6597.10 6231.52 66.54 o 4 0 4 1663.98 1565.73 38.27 o 6 0 4 1162.09 1262.43 62.81 o -6 1 4 31.02 27.28 6.91 o -5 1 4 1577.58 1580.68 59.28 o -4 1 4 19.42 22.17 3.42 o -3 1 4 3144.32 3313.08 91.98 o -2 1 4 231.29 223.00 6.53 o -1 1 4 6136.15 6420.84 95.48 o 0 1 4 339.76 345.97 8.64 o 1 1 4 3548.19 3495.94 92.54 o 2 1 4 2.96 4.39 2.51 o 3 1 4 3430.91 3358.51 134.02 o 4 1 4 0.19 1.66 2.47 o 5 1 4 1071.29 1137.47 38.20 o 6 1 4 0.00 -4.14 5.39 o -6 2 4 1265.92 1354.13 60.57 o -5 2 4 22.58 17.96 5.12 o -4 2 4 1616.19 1641.30 40.25 o -3 2 4 84.15 82.15 6.44 o -2 2 4 4715.77 4742.70 102.85 o -1 2 4 144.40 151.88 6.13 o 0 2 4 5372.94 5466.79 105.87 o 1 2 4 47.98 45.65 4.09 o 2 2 4 2071.95 2069.14 73.14 o 3 2 4 6.57 10.48 2.80 o 4 2 4 2181.09 2193.59 51.68 o 5 2 4 0.16 0.98 3.18 o -6 3 4 5.81 11.67 6.15 o -5 3 4 1455.02 1436.06 34.39 o -4 3 4 20.78 28.26 4.46 o -3 3 4 2027.03 2084.82 55.38 o -2 3 4 301.83 270.22 12.03 o -1 3 4 3422.80 3334.89 183.53 o 0 3 4 634.82 623.03 20.02 o 1 3 4 2842.37 2885.08 52.12 o 2 3 4 173.39 167.47 9.33 o 3 3 4 2101.36 2129.98 36.66 o 4 3 4 71.27 75.51 9.38 o 5 3 4 1083.57 1075.88 39.26 o -5 4 4 21.49 28.04 4.76 o -4 4 4 1980.58 1933.59 70.81 o -3 4 4 14.88 28.62 4.64 o -2 4 4 1367.62 1354.14 53.90 o -1 4 4 8.93 9.93 3.31 o 0 4 4 2338.21 2405.86 63.45 o 1 4 4 0.58 2.84 1.95 o 2 4 4 2445.75 2545.17 97.88 o 3 4 4 5.73 6.96 3.35 o 4 4 4 898.03 928.90 50.79 o 5 4 4 12.24 12.23 6.46 o -4 5 4 3.99 3.05 2.94 o -3 5 4 1728.95 1740.77 48.63 o -2 5 4 49.13 51.68 7.50 o -1 5 4 1113.16 1151.65 36.13 o 0 5 4 66.59 60.07 7.92 o 1 5 4 2517.35 2593.54 56.34 o 2 5 4 9.76 10.50 3.77 o 3 5 4 649.91 616.46 30.61 o 4 5 4 2.05 13.67 6.90 o -2 6 4 1013.56 996.77 51.87 o -1 6 4 4.46 3.37 3.37 o 0 6 4 1559.48 1572.47 45.29 o 1 6 4 0.87 5.14 4.83 o 2 6 4 751.13 777.11 47.21 o -5 0 5 1796.17 1767.23 65.25 o -3 0 5 2686.28 2721.39 42.12 o -1 0 5 7384.14 7386.82 120.86 o 1 0 5 1924.80 1936.65 94.01 o 3 0 5 3014.46 2944.62 74.24 o 5 0 5 1011.66 1004.44 52.67 o -6 1 5 1315.29 1314.03 43.70 o -5 1 5 8.65 4.67 3.77 o -4 1 5 1850.25 1891.93 41.02 o -3 1 5 68.15 68.04 5.45 o -2 1 5 3810.62 3985.58 75.77 o -1 1 5 207.54 219.43 11.05 o 0 1 5 4748.48 4760.59 70.53 o 1 1 5 3.28 4.54 1.38 o 2 1 5 2611.95 2445.87 195.74 o 3 1 5 1.32 3.55 2.20 o 4 1 5 2114.94 2041.09 48.70 o 5 1 5 0.58 3.92 3.55 o -6 2 5 3.61 3.51 7.46 o -5 2 5 1765.64 1779.00 45.99 o -4 2 5 40.83 47.57 5.42 o -3 2 5 1639.58 1547.23 48.62 o -2 2 5 151.61 146.32 8.30 o -1 2 5 3995.22 3895.85 109.34 o 0 2 5 174.12 165.23 6.62 o 1 2 5 3587.93 3420.37 111.67 o 2 2 5 64.15 63.98 6.63 o 3 2 5 2251.54 2296.25 81.42 o 4 2 5 11.53 14.96 3.56 o 5 2 5 1192.81 1227.47 42.20 o -6 3 5 760.37 761.78 47.08 o -5 3 5 5.21 2.25 3.63 o -4 3 5 1900.97 1858.90 72.70 o -3 3 5 13.57 14.32 3.29 o -2 3 5 2312.13 2262.49 50.87 o -1 3 5 149.05 141.72 8.80 o 0 3 5 3023.98 3144.95 75.04 o 1 3 5 77.89 73.34 6.06 o 2 3 5 2147.76 2138.74 82.28 o 3 3 5 51.52 52.09 5.81 o 4 3 5 1214.65 1209.47 39.76 o 5 3 5 53.94 53.07 12.36 o -5 4 5 691.68 677.01 25.36 o -4 4 5 16.99 14.59 3.57 o -3 4 5 2533.42 2480.30 63.34 o -2 4 5 13.81 13.32 3.36 o -1 4 5 1545.84 1580.84 108.71 o 0 4 5 22.88 22.49 4.77 o 1 4 5 2190.21 2187.57 69.13 o 2 4 5 2.53 2.76 2.35 o 3 4 5 1199.22 1131.71 47.89 o 4 4 5 0.06 1.31 3.17 o -4 5 5 953.16 945.63 47.18 o -3 5 5 6.73 15.10 6.34 o -2 5 5 1558.13 1604.19 45.62 o -1 5 5 35.31 36.22 6.47 o 0 5 5 1215.59 1218.68 43.74 o 1 5 5 3.39 2.50 2.82 o 2 5 5 1740.61 1673.03 45.74 o 3 5 5 3.25 0.41 3.26 o -2 6 5 9.19 13.49 3.74 o -1 6 5 844.41 875.97 35.40 o 0 6 5 7.65 12.52 5.14 o 1 6 5 1394.73 1349.84 63.68 o -6 0 6 446.80 396.12 34.54 o -4 0 6 3437.43 3316.49 85.56 o -2 0 6 1141.27 1180.37 36.39 o 0 0 6 7360.95 7284.65 102.37 o 2 0 6 2212.09 2216.27 43.30 o 4 0 6 1372.88 1392.48 58.73 o -6 1 6 0.10 4.92 4.75 o -5 1 6 1724.81 1632.54 46.36 o -4 1 6 29.33 29.19 6.18 o -3 1 6 2191.78 2157.78 46.24 o -2 1 6 88.63 95.48 4.65 o -1 1 6 3582.85 3678.78 29.95 o 0 1 6 523.42 508.47 9.28 o 1 1 6 3490.97 3247.20 189.46 o 2 1 6 508.80 474.28 16.25 o 3 1 6 1619.44 1621.89 33.89 o 4 1 6 100.72 89.32 10.49 o 5 1 6 1321.86 1370.46 45.66 o -5 2 6 17.31 19.01 7.84 o -4 2 6 1201.57 1138.55 35.17 o -3 2 6 89.77 99.52 7.46 o -2 2 6 3628.60 3596.45 44.54 o -1 2 6 142.85 129.18 6.33 o 0 2 6 2420.00 2439.68 69.21 o 1 2 6 110.73 91.15 8.48 o 2 2 6 1717.09 1663.30 65.66 o 3 2 6 34.78 36.21 4.99 o 4 2 6 1940.30 1918.57 50.91 o 5 2 6 4.35 4.85 3.35 o -5 3 6 1065.06 1040.94 38.24 o -4 3 6 135.40 121.36 9.51 o -3 3 6 1703.10 1673.54 35.18 o -2 3 6 165.10 151.25 9.75 o -1 3 6 2897.78 2910.53 62.16 o 0 3 6 336.26 332.56 20.07 o 1 3 6 1809.19 1799.48 86.98 o 2 3 6 178.94 169.65 10.44 o 3 3 6 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