#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/97/2209781.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_2209781_Fobs loop_ _publ_author_name 'Wang, Qing-Hua' _publ_section_title ; Tetrakis(tetraethylammonium) tetrakis(tetrathiotungstenio)distannate(II) ; _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1936 _journal_page_last m1937 _journal_volume 62 _journal_year 2006 _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 106.197 _cell_angle_gamma 90.000 _cell_length_a 12.5072 _cell_length_b 13.1883 _cell_length_c 19.9376 _exptl_crystal_F_000 1904.00 _reflns_d_resolution_high 0.8112 _[local]_cod_data_source_file cf2042Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' d in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 595.78 _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 11410.41 11741.33 89.36 o 2 0 0 197.42 362.59 58.98 o 3 0 0 21702.72 19418.38 207.55 o 4 0 0 354951.00 184798.73 2655.23 o 5 0 0 10066.43 10211.64 209.34 o 6 0 0 73.16 66.35 93.61 o 7 0 0 1981.34 2300.46 145.66 o 8 0 0 134090.44 108635.71 886.72 o 9 0 0 6804.44 5635.97 224.75 o 10 0 0 373.41 303.39 110.36 o 11 0 0 815.84 714.24 145.44 o 12 0 0 31768.88 29097.18 564.11 o 13 0 0 1643.89 1669.10 218.27 o 14 0 0 67.04 124.44 188.78 o 1 1 0 32475.21 39482.41 228.33 o 2 1 0 198088.27 112088.30 1278.58 o 3 1 0 19937.65 18265.80 185.21 o 4 1 0 771.05 798.69 73.06 o 5 1 0 36795.04 35001.46 357.01 o 6 1 0 82469.82 73425.59 557.19 o 7 1 0 1727.00 1522.99 123.55 o 8 1 0 4676.28 4578.35 202.41 o 9 1 0 9769.99 8908.71 254.46 o 10 1 0 23255.57 20947.17 398.56 o 11 1 0 233.75 289.32 77.08 o 12 1 0 2552.44 2106.98 207.32 o 13 1 0 9187.45 8185.31 337.13 o 14 1 0 2384.66 2324.36 233.46 o 0 2 0 38666.06 42147.47 266.08 o 1 2 0 56834.07 66809.29 382.70 o 2 2 0 441.86 470.73 91.82 o 3 2 0 20746.74 20950.75 213.80 o 4 2 0 2412.50 2421.10 89.81 o 5 2 0 20491.91 20384.18 256.25 o 6 2 0 55.44 31.05 97.85 o 7 2 0 40843.23 39397.51 445.70 o 8 2 0 14000.79 13676.51 294.45 o 9 2 0 6502.28 5893.34 204.64 o 10 2 0 230.99 266.98 58.31 o 11 2 0 3382.39 3291.28 205.54 o 12 2 0 4676.82 4309.58 237.04 o 13 2 0 2218.52 2321.90 210.68 o 14 2 0 379.62 495.75 115.28 o 1 3 0 52286.41 60172.00 425.82 o 2 3 0 9933.93 12492.88 228.55 o 3 3 0 69053.87 72611.48 547.58 o 4 3 0 8552.99 8404.92 185.43 o 5 3 0 11115.75 10334.29 196.15 o 6 3 0 2127.56 2271.19 113.05 o 7 3 0 44538.67 40239.77 439.45 o 8 3 0 6895.77 7203.64 218.27 o 9 3 0 2214.76 2061.18 140.08 o 10 3 0 6344.34 5756.84 220.95 o 11 3 0 25821.48 22353.76 436.99 o 12 3 0 5837.25 4672.40 249.55 o 13 3 0 394.22 367.06 96.96 o 14 3 0 1041.49 1215.80 178.73 o 0 4 0 37731.28 38066.43 372.20 o 1 4 0 195136.83 188140.52 847.17 o 2 4 0 2346.94 2259.80 136.73 o 3 4 0 127431.62 142515.22 855.21 o 4 4 0 43136.32 49927.07 537.08 o 5 4 0 146128.19 148778.53 871.08 o 6 4 0 5551.73 5468.19 182.30 o 7 4 0 73149.50 70305.44 606.34 o 8 4 0 800.48 842.03 115.28 o 9 4 0 51070.07 43166.89 507.81 o 10 4 0 197.52 109.92 81.32 o 11 4 0 10678.92 9108.88 292.67 o 12 4 0 190.70 363.04 109.47 o 13 4 0 13252.67 11089.19 366.62 o 14 4 0 685.70 718.04 166.89 o 1 5 0 15744.57 16795.99 297.14 o 2 5 0 15024.61 17934.26 313.89 o 3 5 0 33392.92 40795.17 498.65 o 4 5 0 1862.13 2764.03 178.95 o 5 5 0 40133.92 46232.97 598.74 o 6 5 0 5376.41 5437.14 228.33 o 7 5 0 25459.44 25142.37 438.55 o 8 5 0 4139.61 4196.99 200.18 o 9 5 0 4847.09 3970.22 186.77 o 10 5 0 10441.71 9604.86 274.57 o 11 5 0 10517.47 8262.16 278.82 o 12 5 0 3555.50 2893.16 211.35 o 13 5 0 54.52 135.61 89.14 o 14 5 0 1822.99 1464.45 206.21 o 0 6 0 87540.55 87716.24 680.28 o 1 6 0 9398.15 11756.52 274.57 o 2 6 0 397.10 680.28 124.22 o 3 6 0 4800.14 4975.57 208.22 o 4 6 0 49419.69 60940.75 697.26 o 5 6 0 72.35 15.64 453.75 o 6 6 0 2615.68 3466.66 241.95 o 7 6 0 3570.77 3276.31 229.22 o 8 6 0 47561.08 47759.98 675.15 o 9 6 0 776.14 642.08 148.57 o 10 6 0 46.85 63.67 75.07 o 11 6 0 614.19 617.73 121.76 o 12 6 0 4210.73 3585.29 226.54 o 13 6 0 155.68 125.33 99.42 o 1 7 0 226.15 366.84 112.82 o 2 7 0 110561.34 116591.34 905.26 o 3 7 0 1581.88 1966.68 172.92 o 4 7 0 21.63 61.88 213.13 o 5 7 0 15293.24 17627.74 444.14 o 6 7 0 22941.50 30999.52 636.50 o 7 7 0 1396.94 2182.94 222.74 o 8 7 0 5080.16 5590.17 326.85 o 9 7 0 9599.10 8752.32 320.82 o 10 7 0 11214.06 10714.98 334.00 o 11 7 0 1895.72 1503.77 176.49 o 12 7 0 1591.90 1093.15 186.32 o 13 7 0 1981.15 1221.16 202.86 o 0 8 0 181179.72 188449.06 1175.14 o 1 8 0 3834.04 3971.79 210.01 o 2 8 0 864.12 1131.57 155.72 o 3 8 0 3737.92 4083.49 225.64 o 4 8 0 102849.11 114111.73 1062.54 o 5 8 0 12824.29 15389.62 441.68 o 6 8 0 175.35 238.16 112.38 o 7 8 0 259.36 105.67 322.60 o 8 8 0 46115.48 49713.71 934.08 o 9 8 0 3836.20 4041.94 274.79 o 10 8 0 141.63 182.75 96.96 o 11 8 0 40.59 124.89 208.22 o 12 8 0 8334.32 6444.05 329.98 o 1 9 0 3496.86 3687.83 219.84 o 2 9 0 14994.12 17279.22 419.79 o 3 9 0 3753.94 3971.57 264.29 o 4 9 0 383.04 595.84 148.34 o 5 9 0 5684.44 7529.15 357.90 o 6 9 0 2775.33 2452.37 293.78 o 7 9 0 132.08 230.56 148.57 o 8 9 0 3351.41 4374.15 313.00 o 9 9 0 4016.89 4871.91 350.98 o 10 9 0 3473.70 3204.60 314.79 o 11 9 0 68.70 -24.13 271.67 o 12 9 0 478.86 265.86 137.40 o 0 10 0 172.30 2791.96 214.03 o 1 10 0 18934.38 20452.99 472.07 o 2 10 0 825.69 1003.34 170.69 o 3 10 0 12186.86 14695.71 435.87 o 4 10 0 421.01 437.66 168.90 o 5 10 0 10555.08 12544.26 451.07 o 6 10 0 483.78 478.10 134.72 o 7 10 0 4076.35 4762.88 393.20 o 8 10 0 407.23 1056.73 245.30 o 9 10 0 4875.04 5829.00 394.99 o 10 10 0 7.85 -86.01 179.40 o 11 10 0 1715.95 2049.79 294.23 o 1 11 0 3016.07 3319.65 272.11 o 2 11 0 697.56 786.18 206.65 o 3 11 0 13617.25 15083.99 460.67 o 4 11 0 2729.88 2932.04 283.73 o 5 11 0 278.15 612.81 151.25 o 6 11 0 8.88 -27.26 220.73 o 7 11 0 10153.14 11987.97 535.07 o 8 11 0 1750.28 2010.02 329.31 o 9 11 0 26.98 -145.22 145.22 o 10 11 0 71.74 -166.44 166.44 o 0 12 0 7464.86 7475.31 373.77 o 1 12 0 16197.67 17528.55 494.63 o 2 12 0 175.21 65.01 359.02 o 3 12 0 12814.72 14409.07 475.19 o 4 12 0 6362.36 7634.60 412.64 o 5 12 0 11185.48 12312.14 508.04 o 6 12 0 208.62 394.32 144.55 o 7 12 0 5916.46 6735.60 465.14 o 8 12 0 1919.01 2087.55 346.51 o 9 12 0 5089.29 5233.61 471.17 o 1 13 0 1785.53 1933.62 278.82 o 2 13 0 291.44 317.02 128.91 o 3 13 0 471.20 759.60 177.16 o 4 13 0 491.06 825.50 257.59 o 5 13 0 975.60 869.96 273.23 o 6 13 0 635.22 823.94 269.88 o 7 13 0 321.53 292.22 212.91 o 8 13 0 656.11 960.44 267.42 o 0 14 0 11257.88 12416.92 500.89 o 1 14 0 1718.95 1751.76 308.75 o 2 14 0 532.23 661.52 227.66 o 3 14 0 709.43 870.63 268.76 o 4 14 0 8257.51 10280.45 475.42 o 5 14 0 692.37 614.60 178.50 o 6 14 0 591.39 864.82 189.01 o 7 14 0 14.89 206.43 200.40 o 1 15 0 23.25 29.04 749.09 o 2 15 0 1433.61 1409.72 302.94 o 3 15 0 1363.82 1014.95 317.69 o 4 15 0 313.51 416.88 179.62 o 5 15 0 201.33 0.00 149.01 o 0 16 0 1717.61 1366.38 328.19 o 1 16 0 2278.95 1461.33 357.23 o 2 16 0 9.73 -114.83 205.98 o -14 1 1 1096.35 908.83 207.77 o -13 1 1 1822.58 1940.54 217.83 o -12 1 1 537.35 439.89 93.83 o -11 1 1 51.94 97.85 79.09 o -10 1 1 3502.33 2762.02 190.12 o -9 1 1 12616.34 11089.19 285.29 o -8 1 1 10590.74 9523.53 275.46 o -7 1 1 975.37 842.70 115.50 o -6 1 1 20419.47 18835.72 306.07 o -5 1 1 104215.38 90043.96 612.14 o -4 1 1 95410.17 81743.59 501.78 o -3 1 1 7371.10 6784.30 140.75 o -2 1 1 96040.35 116052.72 504.24 o -1 1 1 100026.72 68273.52 848.74 o 0 1 1 78688.21 77607.91 16186.08 o 1 1 1 6843.43 7466.60 92.94 o 2 1 1 70861.09 61988.98 279.71 o 3 1 1 60705.43 54961.62 314.56 o 4 1 1 70275.95 62956.58 392.53 o 5 1 1 11984.09 11485.97 201.29 o 6 1 1 27399.45 25341.88 325.06 o 7 1 1 23313.52 21200.30 348.52 o 8 1 1 29226.35 26916.92 426.71 o 9 1 1 3311.99 2815.19 165.77 o 10 1 1 4927.92 4338.40 204.42 o 11 1 1 6521.87 5921.27 245.08 o 12 1 1 4380.62 3687.39 237.26 o 13 1 1 2283.24 2139.82 215.14 o 14 1 1 69.16 -172.25 172.25 o -14 2 1 1424.15 1173.35 212.24 o -13 2 1 4136.97 3689.84 257.37 o -12 2 1 18650.30 16408.37 422.02 o -11 2 1 14007.83 12588.72 350.98 o -10 2 1 1795.38 1574.15 139.85 o -9 2 1 16824.89 14747.09 316.35 o -8 2 1 36897.71 33989.64 478.99 o -7 2 1 13454.79 12336.94 264.96 o -6 2 1 148.24 288.42 72.83 o -5 2 1 44391.63 38668.08 365.50 o -4 2 1 8546.63 6536.99 134.27 o -3 2 1 38909.88 44206.64 357.46 o -2 2 1 6274.57 6813.79 143.43 o -1 2 1 13555.41 14472.30 162.64 o 0 2 1 103524.63 101310.59 9840.66 o 1 2 1 14194.28 17571.89 209.34 o 2 2 1 2029.58 2594.24 92.94 o 3 2 1 2577.72 2903.44 94.50 o 4 2 1 25552.00 22064.45 238.60 o 5 2 1 4056.70 3941.18 121.31 o 6 2 1 8054.36 8101.97 187.89 o 7 2 1 26712.32 26055.23 363.49 o 8 2 1 653.01 618.62 112.38 o 9 2 1 190.08 71.49 134.05 o 10 2 1 5369.83 4522.05 206.65 o 11 2 1 9420.67 8680.61 278.82 o 12 2 1 1429.98 1460.43 171.80 o 13 2 1 157.53 129.58 191.69 o 14 2 1 446.07 428.28 152.59 o -14 3 1 996.51 655.49 191.91 o -13 3 1 548.87 534.17 140.97 o -12 3 1 198.05 274.12 111.03 o -11 3 1 512.25 393.65 106.79 o -10 3 1 2020.43 1734.56 145.66 o -9 3 1 11598.22 9584.97 254.24 o -8 3 1 856.17 894.76 116.17 o -7 3 1 145.15 133.38 46.02 o -6 3 1 13131.55 10815.74 217.60 o -5 3 1 64752.17 61212.85 455.76 o -4 3 1 15230.03 19926.41 314.34 o -3 3 1 398.15 238.60 71.71 o -2 3 1 15001.69 16447.47 235.47 o -1 3 1 87070.12 84401.29 463.58 o 0 3 1 17810.71 19886.46 1115.38 o 1 3 1 46746.36 55788.46 430.51 o 2 3 1 1168.40 1141.18 103.66 o 3 3 1 37269.83 37477.08 355.22 o 4 3 1 15052.59 14592.27 224.53 o 5 3 1 35544.16 35127.47 352.32 o 6 3 1 9534.12 8590.80 195.48 o 7 3 1 31206.02 29574.61 382.93 o 8 3 1 8502.76 8173.69 236.37 o 9 3 1 3098.46 2324.36 148.34 o 10 3 1 4245.54 3976.26 186.55 o 11 3 1 7005.25 6005.05 257.37 o 12 3 1 2492.04 1998.41 189.23 o 13 3 1 2324.27 2254.88 207.32 o 14 3 1 9.06 -119.75 173.37 o -14 4 1 170.77 0.00 147.90 o -13 4 1 1367.08 1505.79 187.66 o -12 4 1 6.22 -129.80 129.80 o -11 4 1 27.99 107.91 142.31 o -10 4 1 375.97 449.05 125.78 o -9 4 1 3553.71 2938.07 169.35 o -8 4 1 5.85 -29.04 144.99 o -7 4 1 1356.32 1447.70 118.85 o -6 4 1 7751.49 7287.87 215.14 o -5 4 1 13227.63 15181.62 340.25 o -4 4 1 13124.96 19945.40 357.90 o -3 4 1 1924.62 1570.35 128.46 o -2 4 1 10935.39 13494.88 241.28 o -1 4 1 21369.92 22219.27 285.29 o 0 4 1 20697.93 21990.88 1249.20 o 1 4 1 18352.21 23729.53 323.05 o 2 4 1 14493.48 16351.85 284.62 o 3 4 1 537.92 677.60 108.35 o 4 4 1 1177.34 1739.25 123.77 o 5 4 1 603.71 989.71 102.77 o 6 4 1 8590.68 8169.44 213.36 o 7 4 1 1600.86 1583.53 128.91 o 8 4 1 55.06 30.16 156.16 o 9 4 1 180.01 187.66 74.40 o 10 4 1 907.96 777.24 132.48 o 11 4 1 178.85 300.71 119.75 o 12 4 1 15.33 -21.45 274.57 o 13 4 1 165.33 -55.18 271.00 o 14 4 1 999.75 873.76 200.85 o -14 5 1 345.76 197.72 103.22 o -13 5 1 3702.13 2828.82 231.68 o -12 5 1 4726.80 3932.24 235.03 o -11 5 1 2203.60 1746.85 172.25 o -10 5 1 2071.39 1720.71 144.55 o -9 5 1 13118.87 11222.12 269.88 o -8 5 1 24203.47 22689.77 415.54 o -7 5 1 5817.35 6013.98 247.54 o -6 5 1 950.98 1280.36 153.04 o -5 5 1 38684.64 51028.25 653.92 o -4 5 1 76824.71 97338.08 802.71 o -3 5 1 5168.56 5488.52 199.73 o -2 5 1 7823.07 8675.47 216.93 o -1 5 1 44890.76 47978.04 464.25 o 0 5 1 202712.38 200012.83 5932.67 o 1 5 1 151.33 307.41 96.29 o 2 5 1 12475.08 12566.38 273.90 o 3 5 1 67731.08 74878.87 681.62 o 4 5 1 115284.38 131917.53 936.76 o 5 5 1 81.59 337.80 102.32 o 6 5 1 10742.05 10231.30 276.36 o 7 5 1 8936.93 8845.26 259.60 o 8 5 1 49971.37 47316.51 561.65 o 9 5 1 1252.92 891.85 123.32 o 10 5 1 114.97 65.68 158.17 o 11 5 1 5459.74 4659.44 234.36 o 12 5 1 13062.28 10688.17 344.50 o 13 5 1 503.03 460.23 89.14 o -13 6 1 11428.88 8402.24 334.22 o -12 6 1 5187.36 4255.97 231.45 o -11 6 1 1059.85 1043.55 134.72 o -10 6 1 1254.56 1046.23 130.47 o -9 6 1 26446.63 23754.99 436.99 o -8 6 1 3394.99 3809.15 239.50 o -7 6 1 10447.74 11183.70 421.58 o -6 6 1 11373.23 13890.09 420.91 o -5 6 1 48707.18 61156.78 738.37 o -4 6 1 16810.41 19541.03 399.01 o -3 6 1 21487.56 27172.28 424.93 o -2 6 1 14051.39 16121.51 316.35 o -1 6 1 61984.12 62392.02 573.05 o 0 6 1 5119.19 5087.66 132.73 o 1 6 1 3792.51 3998.82 186.77 o 2 6 1 34258.25 39130.09 504.46 o 3 6 1 2495.24 2547.55 184.09 o 4 6 1 3461.05 3691.19 219.61 o 5 6 1 309.08 603.88 138.07 o 6 6 1 40087.05 42235.50 626.67 o 7 6 1 1351.27 1606.32 181.19 o 8 6 1 605.26 537.08 157.06 o 9 6 1 346.11 262.95 76.63 o 10 6 1 9717.44 8642.18 281.72 o 11 6 1 653.55 682.74 139.18 o 12 6 1 1516.37 1653.91 172.25 o 13 6 1 153.96 172.92 95.62 o -13 7 1 7.13 111.03 180.07 o -12 7 1 1628.16 1170.22 175.38 o -11 7 1 4541.52 3676.89 236.81 o -10 7 1 24.30 40.21 207.99 o -9 7 1 10.70 104.11 103.89 o -8 7 1 11525.18 12235.29 491.73 o -7 7 1 11831.22 15262.28 483.24 o -6 7 1 10.47 14.97 220.28 o -5 7 1 7659.22 9040.08 328.64 o -4 7 1 35220.25 42628.03 599.19 o -3 7 1 11484.95 13360.83 320.82 o -2 7 1 935.52 1175.14 132.04 o -1 7 1 10882.45 11839.63 285.29 o 0 7 1 50213.68 52533.34 741.05 o 1 7 1 2310.88 2842.00 177.83 o 2 7 1 55.00 12.96 315.46 o 3 7 1 8401.79 10579.37 314.79 o 4 7 1 32149.69 38912.49 603.65 o 5 7 1 1413.72 1548.01 185.65 o 6 7 1 2056.78 2242.59 249.33 o 7 7 1 750.27 1030.37 178.50 o 8 7 1 20565.32 20880.82 517.42 o 9 7 1 1049.91 933.18 160.19 o 10 7 1 363.51 380.69 105.90 o 11 7 1 698.34 538.64 169.35 o 12 7 1 8116.05 6134.85 292.44 o 13 7 1 37.99 62.55 226.09 o -13 8 1 391.90 288.42 103.44 o -12 8 1 784.80 945.03 190.57 o -11 8 1 4155.65 4300.20 272.56 o -10 8 1 4412.45 4485.63 284.40 o -9 8 1 2108.72 2505.77 255.13 o -8 8 1 8966.63 10311.95 500.44 o -7 8 1 3959.81 4191.62 321.71 o -6 8 1 4433.65 6651.15 338.24 o -5 8 1 5412.94 6154.28 285.07 o -4 8 1 6960.58 8682.62 330.42 o -3 8 1 14118.68 16918.86 387.17 o -2 8 1 2227.36 2291.07 171.13 o -1 8 1 10929.31 11948.65 310.32 o 0 8 1 15341.35 16238.50 389.18 o 1 8 1 3764.54 4089.97 216.26 o 2 8 1 712.92 654.82 150.58 o 3 8 1 1205.46 1236.35 191.02 o 4 8 1 124.75 35.52 338.24 o 5 8 1 1225.86 1684.74 213.13 o 6 8 1 6734.20 9525.10 376.67 o 7 8 1 8500.97 9554.14 422.69 o 8 8 1 3343.86 3012.24 304.06 o 9 8 1 783.16 704.41 175.15 o 10 8 1 1231.98 1077.95 188.56 o 11 8 1 3723.44 3254.64 258.71 o 12 8 1 146.38 -49.82 244.19 o -12 9 1 52.43 94.50 290.66 o -11 9 1 2586.36 2853.84 292.22 o -10 9 1 6331.46 7812.44 414.87 o -9 9 1 19423.74 23733.32 648.34 o -8 9 1 19.16 -85.79 131.37 o -7 9 1 6724.90 7547.02 419.12 o -6 9 1 8587.16 11537.58 449.72 o -5 9 1 27072.07 30817.44 621.53 o -4 9 1 4223.08 4978.03 271.67 o -3 9 1 21294.61 24168.30 488.82 o -2 9 1 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