#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/76/2217657.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_2217657_Fobs loop_ _publ_author_name 'Srinivasan, Bikshandarkoil R.' 'N\"ather, Christian' 'Bensch, Wolfgang' _publ_section_title ; Bis(methylammonium) tetrasulfidotungstate(VI) ; _journal_coeditor_code SI2066 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m296 _journal_page_last m297 _journal_volume 64 _journal_year 2008 _space_group_IT_number 62 _symmetry_space_group_name_Hall '-P 2ac 2n' _symmetry_space_group_name_H-M 'P n m a' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 9.5591 _cell_length_b 7.0006 _cell_length_c 15.7345 _exptl_crystal_F_000 704.00 _reflns_d_resolution_high 0.7606 _[local]_cod_data_source_file si2066Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' (MeNH3)2WS4 bei 170 K in Pnma' _shelx_refln_list_code 4 _shelx_f_calc_maximum 377.14 _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, z+1/2' '-x, y+1/2, -z' 'x+1/2, -y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'x, -y-1/2, 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 82457.94 91831.49 834.16 o 4 0 0 53075.35 57228.75 3535.53 o 6 0 0 21299.29 22818.99 188.15 o 8 0 0 38212.69 42904.25 388.27 o 10 0 0 36198.37 38824.20 1647.74 o 12 0 0 12063.44 12215.69 769.44 o 2 1 0 382.59 363.59 46.56 o 4 1 0 0.68 24.56 40.29 o 6 1 0 63.95 102.01 53.60 o 8 1 0 2818.00 2889.22 82.20 o 10 1 0 0.88 7.81 72.72 o 12 1 0 955.98 870.16 119.39 o 2 2 0 45041.74 40448.73 1139.23 o 4 2 0 115419.61 130197.27 3561.23 o 6 2 0 50664.48 55602.95 1392.95 o 8 2 0 20658.09 22140.23 693.63 o 10 2 0 12203.77 12647.02 666.58 o 12 2 0 10269.28 10202.45 259.98 o 2 3 0 18.14 68.80 34.65 o 4 3 0 67.65 63.60 32.46 o 6 3 0 28.62 26.79 41.84 o 8 3 0 1776.84 1674.62 118.45 o 10 3 0 0.27 83.33 75.65 o 0 4 0 142233.13 145723.36 3665.87 o 2 4 0 46755.90 44412.80 776.81 o 4 4 0 32386.60 32298.99 1081.57 o 6 4 0 14731.97 15502.19 477.51 o 8 4 0 26422.48 27643.99 1461.01 o 10 4 0 26625.88 26765.75 1963.81 o 2 5 0 119.51 148.74 26.32 o 4 5 0 10.79 5.40 41.74 o 6 5 0 41.31 48.47 51.14 o 8 5 0 1503.76 1563.93 81.53 o 10 5 0 0.31 -4.30 103.71 o 0 6 0 30548.15 30830.62 276.57 o 2 6 0 20311.15 20994.65 355.65 o 4 6 0 46977.90 50100.17 1260.29 o 6 6 0 25252.83 25868.27 474.61 o 8 6 0 11055.64 11743.59 612.40 o 2 7 0 6.03 19.63 43.25 o 4 7 0 82.67 51.78 51.22 o 6 7 0 0.54 99.29 67.26 o 8 7 0 358.23 463.80 96.26 o 0 8 0 39688.26 42006.08 1113.49 o 2 8 0 16447.99 17120.82 244.10 o 4 8 0 10911.96 10964.88 298.51 o 6 8 0 6593.21 6034.78 215.81 o 2 9 0 56.66 21.16 89.22 o 1 0 1 32.72 26.58 141.13 o 2 0 1 133.29 119.63 84.74 o 3 0 1 26069.88 26410.46 443.16 o 4 0 1 788.85 865.84 66.50 o 5 0 1 0.10 44.10 64.24 o 6 0 1 4167.88 4372.99 81.65 o 7 0 1 563.27 602.31 62.71 o 8 0 1 283.02 241.14 70.84 o 9 0 1 9.82 -7.94 66.92 o 10 0 1 212.92 116.20 83.02 o 11 0 1 560.99 598.69 94.03 o 12 0 1 266.40 287.13 117.67 o 1 1 1 74875.92 74214.50 498.16 o 2 1 1 7361.99 6311.59 87.07 o 3 1 1 72191.24 74650.85 1218.56 o 4 1 1 3581.61 3540.12 47.81 o 5 1 1 63788.73 72395.03 1137.93 o 6 1 1 1244.10 1262.51 44.51 o 7 1 1 29330.44 32487.40 430.17 o 8 1 1 2929.54 3175.75 86.05 o 9 1 1 28051.91 31160.42 455.32 o 10 1 1 1893.84 1948.29 58.34 o 11 1 1 8731.19 9005.32 172.43 o 12 1 1 1743.68 1627.90 86.76 o 1 2 1 7741.05 6131.47 70.64 o 2 2 1 11367.39 9668.91 109.57 o 3 2 1 146.42 123.00 20.96 o 4 2 1 449.98 495.05 31.66 o 5 2 1 88.01 111.31 29.90 o 6 2 1 159.31 166.56 32.74 o 7 2 1 3540.33 3720.15 88.21 o 8 2 1 1337.99 1345.86 44.82 o 9 2 1 669.53 683.05 53.06 o 10 2 1 428.52 462.08 58.39 o 11 2 1 261.73 334.41 67.12 o 12 2 1 338.34 343.36 86.85 o 0 3 1 5774.37 4516.29 72.72 o 1 3 1 58445.27 52178.98 620.07 o 2 3 1 3722.30 3448.38 37.02 o 3 3 1 49928.03 49688.63 841.45 o 4 3 1 2885.73 2913.22 71.99 o 5 3 1 46984.66 47678.73 989.96 o 6 3 1 911.52 1027.29 44.01 o 7 3 1 24280.63 25445.15 417.71 o 8 3 1 2516.54 2502.35 102.08 o 9 3 1 24246.07 24980.58 803.47 o 10 3 1 1761.14 1779.92 70.91 o 11 3 1 8124.48 8023.94 249.78 o 1 4 1 35.13 62.50 20.39 o 2 4 1 102.64 140.86 23.12 o 3 4 1 8727.58 8343.01 163.78 o 4 4 1 442.41 558.84 66.75 o 5 4 1 3.47 1.74 30.36 o 6 4 1 2400.36 2460.25 50.97 o 7 4 1 421.37 440.97 32.83 o 8 4 1 180.22 479.26 92.26 o 9 4 1 13.24 64.58 54.69 o 10 4 1 108.67 385.05 121.21 o 11 4 1 364.81 355.57 90.19 o 0 5 1 3117.63 2913.12 50.26 o 1 5 1 34371.19 33091.63 421.55 o 2 5 1 2014.55 1998.53 32.74 o 3 5 1 32012.82 33463.76 612.67 o 4 5 1 2497.47 2586.54 61.83 o 5 5 1 33291.61 34184.66 767.18 o 6 5 1 1005.59 1023.42 39.93 o 7 5 1 18052.86 18353.95 518.85 o 8 5 1 1836.63 1900.29 53.33 o 9 5 1 16664.37 16489.52 697.14 o 10 5 1 1125.92 997.46 77.97 o 1 6 1 1723.22 1694.74 26.50 o 2 6 1 2099.78 2303.88 66.36 o 3 6 1 14.88 14.67 28.38 o 4 6 1 188.45 2116.17 515.26 o 5 6 1 21.71 325.17 134.35 o 6 6 1 16.13 522.38 153.09 o 7 6 1 1523.68 1485.84 51.47 o 8 6 1 590.26 871.16 84.79 o 9 6 1 278.99 258.55 72.04 o 0 7 1 2437.63 2567.36 60.51 o 1 7 1 21801.14 22283.50 235.02 o 2 7 1 1450.18 1520.77 32.50 o 3 7 1 18366.34 18636.96 242.22 o 4 7 1 1338.90 1414.96 39.12 o 5 7 1 17579.05 18337.36 310.19 o 6 7 1 538.80 473.84 45.48 o 7 7 1 10901.35 10504.18 232.70 o 8 7 1 1247.97 1095.31 68.35 o 1 8 1 38.87 341.26 99.06 o 2 8 1 106.97 998.60 195.41 o 3 8 1 2048.71 2069.63 42.13 o 4 8 1 130.24 551.06 83.15 o 5 8 1 4.11 31.20 48.32 o 6 8 1 618.17 685.53 55.24 o 0 9 1 973.25 1041.61 78.54 o 1 9 1 10295.48 10436.38 107.09 o 2 9 1 766.08 829.11 59.37 o 0 0 2 78561.70 77407.45 1753.84 o 1 0 2 35705.79 32597.04 366.22 o 2 0 2 54385.82 56924.00 2043.37 o 3 0 2 1859.61 1780.49 96.28 o 4 0 2 34835.67 34636.64 654.54 o 5 0 2 9318.81 9793.99 178.05 o 6 0 2 22494.05 23041.94 373.90 o 7 0 2 5092.78 5150.00 120.84 o 8 0 2 22069.12 23763.16 405.98 o 9 0 2 22459.01 23387.22 648.89 o 10 0 2 14367.00 14883.28 442.51 o 11 0 2 6674.40 6724.82 155.98 o 12 0 2 7415.52 6853.90 490.47 o 1 1 2 11.08 5.47 25.20 o 2 1 2 53.74 58.95 29.85 o 3 1 2 894.35 853.48 35.19 o 4 1 2 820.35 815.95 40.16 o 5 1 2 1520.95 1393.37 49.16 o 6 1 2 14.42 94.30 42.38 o 7 1 2 130.23 145.11 45.02 o 8 1 2 684.09 644.05 52.35 o 9 1 2 1303.30 1448.56 62.70 o 10 1 2 37.26 33.43 51.89 o 11 1 2 434.90 403.64 71.63 o 12 1 2 150.23 116.63 101.10 o 0 2 2 41476.11 34127.98 752.68 o 1 2 2 985.38 783.62 23.01 o 2 2 2 39054.96 35557.34 547.50 o 3 2 2 11220.64 9810.58 142.17 o 4 2 2 45322.89 46855.87 930.33 o 5 2 2 45903.71 48575.19 914.26 o 6 2 2 26294.83 27847.64 635.87 o 7 2 2 7638.91 8275.17 159.11 o 8 2 2 16688.62 17682.74 250.66 o 9 2 2 5247.87 5532.84 107.72 o 10 2 2 9453.26 9897.53 201.12 o 11 2 2 1435.84 1452.48 80.18 o 12 2 2 7052.78 6546.00 177.25 o 1 3 2 44.56 47.96 20.45 o 2 3 2 6.33 -3.06 20.89 o 3 3 2 542.45 499.38 23.93 o 4 3 2 495.00 450.94 27.62 o 5 3 2 902.64 903.27 43.01 o 6 3 2 41.16 -5.71 39.65 o 7 3 2 175.34 150.61 41.59 o 8 3 2 432.40 343.21 48.22 o 9 3 2 1242.55 1294.03 82.85 o 10 3 2 31.43 8.82 58.48 o 11 3 2 303.79 295.17 75.10 o 0 4 2 41932.98 38842.70 925.41 o 1 4 2 21375.61 20270.61 455.52 o 2 4 2 28344.90 26930.98 269.63 o 3 4 2 3109.38 3023.90 50.91 o 4 4 2 23882.91 23835.21 347.56 o 5 4 2 5795.65 6076.74 75.59 o 6 4 2 14850.51 15505.95 292.42 o 7 4 2 3810.73 3968.60 80.17 o 8 4 2 15495.83 16078.04 534.05 o 9 4 2 15982.85 16817.79 712.08 o 10 4 2 10725.04 11001.42 405.60 o 11 4 2 5238.71 5026.34 202.44 o 1 5 2 203.42 194.74 38.83 o 2 5 2 19.92 -1.74 20.17 o 3 5 2 53.27 333.47 83.54 o 4 5 2 170.58 240.06 37.96 o 5 5 2 565.21 803.73 114.30 o 6 5 2 8.88 19.46 39.39 o 7 5 2 16.41 177.87 71.88 o 8 5 2 319.66 299.39 55.01 o 9 5 2 548.30 741.71 85.50 o 10 5 2 18.52 57.02 78.13 o 0 6 2 17151.71 17583.30 194.79 o 1 6 2 1740.30 1751.89 40.29 o 2 6 2 15267.26 14911.76 234.67 o 3 6 2 6595.63 6623.02 103.05 o 4 6 2 19670.87 19989.92 341.65 o 5 6 2 19623.76 21322.30 221.16 o 6 6 2 12806.44 13482.11 219.79 o 7 6 2 4374.96 4296.16 83.68 o 8 6 2 8755.92 8890.48 202.08 o 9 6 2 2805.74 2678.96 102.98 o 1 7 2 17.90 976.83 202.82 o 2 7 2 1.28 70.88 64.45 o 3 7 2 206.77 751.71 124.34 o 4 7 2 111.45 276.70 100.56 o 5 7 2 250.31 997.83 266.73 o 6 7 2 12.12 83.59 48.94 o 7 7 2 79.65 322.05 111.16 o 8 7 2 82.91 170.74 75.91 o 0 8 2 13612.15 14449.57 176.92 o 1 8 2 8216.15 8692.70 101.28 o 2 8 2 9535.68 9887.57 110.15 o 3 8 2 1735.60 1901.45 44.71 o 4 8 2 8214.32 8386.58 104.85 o 5 8 2 2155.28 2162.87 74.35 o 6 8 2 6047.78 5232.11 122.52 o 1 9 2 54.28 504.03 127.90 o 2 9 2 9.25 13.74 120.54 o 1 0 3 6.65 20.27 102.97 o 2 0 3 1031.68 1010.92 131.92 o 3 0 3 4161.42 4184.32 139.21 o 4 0 3 1173.05 1226.82 118.96 o 5 0 3 52.73 97.44 76.46 o 6 0 3 7888.98 8149.72 244.97 o 7 0 3 525.60 540.51 70.55 o 8 0 3 1315.56 1418.15 80.71 o 9 0 3 38.93 34.45 89.01 o 10 0 3 1018.05 1030.85 120.31 o 11 0 3 16.43 23.53 86.10 o 12 0 3 504.82 324.10 176.62 o 0 1 3 57198.53 49247.04 2056.40 o 1 1 3 29269.44 24894.97 359.53 o 2 1 3 16551.68 13780.97 213.49 o 3 1 3 13821.79 12686.90 145.64 o 4 1 3 35157.55 35685.69 620.64 o 5 1 3 13790.03 14440.94 275.77 o 6 1 3 13438.53 13736.53 325.24 o 7 1 3 7636.31 8035.38 162.63 o 8 1 3 19669.33 20081.04 309.10 o 9 1 3 6543.06 6752.17 78.48 o 10 1 3 13447.91 13281.78 335.24 o 11 1 3 5298.00 4980.20 157.71 o 12 1 3 8891.67 8648.13 337.75 o 1 2 3 1206.36 964.35 23.30 o 2 2 3 13518.95 12341.52 178.22 o 3 2 3 7.78 9.54 26.12 o 4 2 3 1491.79 1411.12 36.13 o 5 2 3 41.35 47.25 35.13 o 6 2 3 178.23 194.89 36.05 o 7 2 3 231.68 187.68 48.30 o 8 2 3 1666.37 1650.31 56.13 o 9 2 3 115.10 135.04 56.16 o 10 2 3 1848.47 1868.82 82.15 o 11 2 3 143.79 169.56 96.11 o 12 2 3 855.48 777.15 106.62 o 0 3 3 41191.87 39646.67 1198.32 o 1 3 3 18030.09 17265.20 271.92 o 2 3 3 16917.68 15547.52 221.48 o 3 3 3 10912.59 10931.32 198.44 o 4 3 3 26275.38 26571.87 541.19 o 5 3 3 11003.38 11417.97 238.77 o 6 3 3 11192.04 12157.18 263.95 o 7 3 3 6519.09 6939.53 242.69 o 8 3 3 16605.97 18289.05 654.33 o 9 3 3 5571.14 5907.46 205.00 o 10 3 3 12196.44 12741.65 459.18 o 11 3 3 4504.92 4365.31 219.63 o 1 4 3 63.37 20.38 22.44 o 2 4 3 978.08 730.57 20.98 o 3 4 3 1333.61 1241.95 22.72 o 4 4 3 517.08 474.57 23.27 o 5 4 3 4.88 -31.06 31.06 o 6 4 3 5164.31 5104.75 85.76 o 7 4 3 387.58 341.14 45.45 o 8 4 3 887.70 959.08 46.54 o 9 4 3 25.62 42.90 95.29 o 10 4 3 571.47 598.29 63.70 o 11 4 3 12.86 24.23 78.77 o 0 5 3 22323.66 21926.79 420.54 o 1 5 3 11106.25 10682.58 162.71 o 2 5 3 11377.16 11214.92 137.86 o 3 5 3 7644.92 7683.35 149.09 o 4 5 3 19635.22 20439.90 348.44 o 5 5 3 7267.29 7372.26 122.40 o 6 5 3 9809.26 10471.58 180.57 o 7 5 3 4698.34 4838.27 114.27 o 8 5 3 11934.68 12684.78 361.75 o 9 5 3 4207.00 4331.92 179.03 o 10 5 3 8164.54 8203.98 285.69 o 1 6 3 237.40 303.35 26.09 o 2 6 3 3648.70 3662.01 78.54 o 3 6 3 56.44 95.91 30.95 o 4 6 3 495.64 657.12 64.33 o 5 6 3 10.02 165.54 63.21 o 6 6 3 31.07 154.64 57.92 o 7 6 3 120.62 141.89 46.60 o 8 6 3 851.66 924.67 81.24 o 9 6 3 62.80 121.32 71.64 o 0 7 3 15585.10 16751.00 505.04 o 1 7 3 6210.44 6448.96 88.71 o 2 7 3 8028.49 8036.42 114.08 o 3 7 3 4827.96 4965.95 71.40 o 4 7 3 10533.14 11094.51 109.96 o 5 7 3 4809.49 4758.17 75.04 o 6 7 3 5524.11 5643.11 87.76 o 7 7 3 3344.52 3061.78 67.16 o 1 8 3 27.59 600.56 206.35 o 2 8 3 341.85 755.48 146.58 o 3 8 3 320.73 585.22 92.93 o 4 8 3 244.49 632.63 154.09 o 5 8 3 2.34 401.17 124.47 o 0 9 3 6834.96 6790.73 175.30 o 1 9 3 3635.24 3269.40 105.89 o 0 0 4 11241.75 9998.13 215.06 o 1 0 4 66100.41 63391.45 1734.49 o 2 0 4 1417.55 1347.19 90.34 o 3 0 4 31276.96 29780.08 952.61 o 4 0 4 7523.40 7947.46 224.27 o 5 0 4 28946.75 31591.89 223.64 o 6 0 4 7191.53 7452.56 131.57 o 7 0 4 19907.22 21328.23 181.78 o 8 0 4 584.48 679.00 108.20 o 9 0 4 31155.29 32464.78 772.82 o 10 0 4 52.67 75.89 121.54 o 11 0 4 13370.93 12491.69 188.84 o 12 0 4 877.41 740.24 186.73 o 1 1 4 3106.25 2852.99 63.75 o 2 1 4 10.36 135.40 30.26 o 3 1 4 384.18 385.64 33.42 o 4 1 4 29.24 60.79 49.04 o 5 1 4 2256.29 2118.50 52.50 o 6 1 4 11.67 27.20 46.56 o 7 1 4 194.48 282.93 63.21 o 8 1 4 1051.79 1036.61 65.68 o 9 1 4 463.72 472.69 68.47 o 10 1 4 4.41 -33.16 92.36 o 11 1 4 395.16 216.55 111.15 o 12 1 4 381.29 349.98 132.25 o 0 2 4 4431.20 4177.74 187.24 o 1 2 4 27924.41 25144.20 333.18 o 2 2 4 5968.47 5517.54 66.86 o 3 2 4 37438.81 37682.03 485.06 o 4 2 4 499.37 540.41 30.53 o 5 2 4 48442.61 52587.94 974.91 o 6 2 4 124.51 217.92 33.24 o 7 2 4 19862.03 21437.21 332.19 o 8 2 4 3069.64 3248.31 122.45 o 9 2 4 17479.08 18518.85 701.92 o 10 2 4 3107.80 3124.85 131.15 o 11 2 4 8790.55 8885.50 255.16 o 12 2 4 1207.08 1038.31 161.12 o 1 3 4 1439.05 1293.28 26.46 o 2 3 4 1.20 16.11 24.83 o 3 3 4 284.57 288.26 24.61 o 4 3 4 84.36 110.89 26.34 o 5 3 4 1250.12 1250.03 32.87 o 6 3 4 2.11 9.80 35.62 o 7 3 4 192.51 218.75 37.94 o 8 3 4 615.27 637.26 52.03 o 9 3 4 432.07 403.36 51.22 o 10 3 4 9.05 -21.66 72.25 o 11 3 4 267.54 245.86 84.69 o 0 4 4 2638.41 2498.61 41.53 o 1 4 4 37810.98 37662.69 528.62 o 2 4 4 1244.17 1188.14 31.41 o 3 4 4 19990.15 20355.95 275.81 o 4 4 4 3877.26 3941.74 59.50 o 5 4 4 19157.11 19960.09 417.85 o 6 4 4 5045.92 5098.06 103.93 o 7 4 4 14500.02 15451.08 355.90 o 8 4 4 441.43 500.27 43.37 o 9 4 4 22649.69 23952.15 822.77 o 10 4 4 38.00 119.19 63.68 o 11 4 4 10288.28 8967.68 640.82 o 1 5 4 852.37 847.66 30.39 o 2 5 4 35.63 -13.02 27.59 o 3 5 4 29.31 36.40 26.10 o 4 5 4 10.45 -35.05 35.05 o 5 5 4 693.39 707.69 29.55 o 6 5 4 11.13 -47.19 47.19 o 7 5 4 33.61 104.87 37.04 o 8 5 4 536.96 528.20 60.76 o 9 5 4 194.57 153.99 58.16 o 10 5 4 1.28 147.40 70.21 o 0 6 4 2489.03 2365.05 47.90 o 1 6 4 14019.14 14327.93 131.96 o 2 6 4 2584.45 2504.35 40.91 o 3 6 4 17787.85 18250.24 224.84 o 4 6 4 139.84 214.01 34.53 o 5 6 4 23548.25 24524.05 510.91 o 6 6 4 84.81 54.88 44.14 o 7 6 4 11076.67 11066.67 184.96 o 8 6 4 1681.52 1519.75 59.23 o 9 6 4 9773.42 9049.04 261.58 o 1 7 4 198.26 298.40 65.63 o 2 7 4 13.33 210.06 103.37 o 3 7 4 114.33 90.02 34.23 o 4 7 4 40.89 469.58 152.54 o 5 7 4 340.34 406.65 52.00 o 6 7 4 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