#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/13/2201307.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_2201307_Fobs loop_ _publ_author_name 'Srinivasan, Bikshandarkoil R.' 'Dhuri, Sunder N.' 'N\"ather, Christian' 'Bensch, Wolfgang' _publ_section_title ; Ethylenediammonium tetrathiotungstate(VI) ; _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m622 _journal_page_last m624 _journal_volume 58 _journal_year 2002 _space_group_IT_number 19 _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 8.6401 _cell_length_b 9.3228 _cell_length_c 11.8281 _exptl_crystal_F_000 696.00 _reflns_d_resolution_high 0.7553 _[local]_cod_data_source_file bt6196Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' enH2 WS4 bei RT in P2(1)2(1)2(1) (Inid1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 307.69 _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+1/2' 'x+1/2, -y+1/2, -z' 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 74884.81 72433.12 7020.47 o 4 0 0 73925.31 75072.66 5173.90 o 6 0 0 29407.35 28608.02 1843.54 o 8 0 0 7947.79 7521.66 138.97 o 10 0 0 446.50 593.07 186.14 o 1 1 0 71775.99 71168.28 2988.68 o 2 1 0 2233.16 1728.65 70.33 o 3 1 0 55983.14 54731.00 1993.40 o 4 1 0 391.05 372.70 59.02 o 5 1 0 30359.18 28469.53 990.71 o 6 1 0 1234.10 1139.17 42.78 o 7 1 0 13280.78 12332.94 68.79 o 8 1 0 2608.21 2644.01 83.99 o 9 1 0 2697.78 2653.63 134.90 o 10 1 0 518.79 463.73 46.12 o 11 1 0 54.38 60.54 56.49 o 0 2 0 79532.35 79975.04 1622.69 o 1 2 0 1131.35 1011.22 98.85 o 2 2 0 8522.53 7575.58 204.29 o 3 2 0 7580.39 7021.16 171.72 o 4 2 0 16826.03 15826.22 481.49 o 5 2 0 703.69 715.58 44.74 o 6 2 0 3320.23 3199.62 121.37 o 7 2 0 10645.82 10712.72 256.44 o 8 2 0 797.22 820.20 80.87 o 9 2 0 2647.49 2666.90 89.83 o 10 2 0 24.69 -64.38 64.38 o 11 2 0 1928.87 1844.65 150.25 o 1 3 0 2077.95 1901.67 77.33 o 2 3 0 5634.47 5260.14 82.69 o 3 3 0 7994.75 7115.25 265.25 o 4 3 0 3529.20 3399.03 70.77 o 5 3 0 958.79 1020.13 75.32 o 6 3 0 6506.13 6310.63 126.86 o 7 3 0 355.57 411.40 49.12 o 8 3 0 10334.45 10671.06 255.27 o 9 3 0 234.68 238.23 51.78 o 10 3 0 3066.25 2957.83 134.25 o 11 3 0 141.05 7.25 78.28 o 0 4 0 1732.43 1755.84 111.92 o 1 4 0 19.75 21.66 57.68 o 2 4 0 5110.78 4928.20 79.36 o 3 4 0 10355.30 9982.53 158.17 o 4 4 0 4369.65 4268.14 119.87 o 5 4 0 4109.72 4240.33 120.81 o 6 4 0 190.10 189.35 37.14 o 7 4 0 15454.94 17057.72 435.41 o 8 4 0 317.77 370.88 40.51 o 9 4 0 4974.32 5348.43 86.41 o 10 4 0 136.72 98.60 47.19 o 1 5 0 1088.17 1022.99 58.17 o 2 5 0 2025.22 2169.81 77.74 o 3 5 0 4896.44 4727.82 91.53 o 4 5 0 9288.03 9408.48 180.02 o 5 5 0 189.09 227.22 38.51 o 6 5 0 10076.98 10826.09 264.00 o 7 5 0 164.99 235.85 45.85 o 8 5 0 8642.81 8816.36 285.59 o 9 5 0 388.07 353.73 49.82 o 10 5 0 5638.67 5906.13 202.65 o 0 6 0 5045.58 5141.02 110.04 o 1 6 0 300.05 326.16 53.92 o 2 6 0 29.67 17.22 46.68 o 3 6 0 5808.26 5958.22 94.66 o 4 6 0 697.95 652.50 43.43 o 5 6 0 7615.56 8224.33 140.62 o 6 6 0 41.59 14.29 41.68 o 7 6 0 8343.30 9014.60 259.81 o 8 6 0 4.43 31.36 57.85 o 9 6 0 5016.37 5330.53 157.77 o 1 7 0 6672.57 6652.97 114.21 o 2 7 0 492.19 520.18 44.56 o 3 7 0 6408.81 6649.54 91.40 o 4 7 0 6437.14 6701.10 141.12 o 5 7 0 3686.40 3892.37 56.77 o 6 7 0 5955.34 6466.32 135.89 o 7 7 0 1106.87 1158.84 93.20 o 8 7 0 3280.11 3548.01 90.71 o 9 7 0 637.48 591.88 63.53 o 0 8 0 19584.19 21323.55 170.41 o 1 8 0 38.63 27.16 45.90 o 2 8 0 10041.39 10388.54 83.69 o 3 8 0 828.24 919.47 44.38 o 4 8 0 12721.53 13145.63 188.50 o 5 8 0 2623.24 2760.06 75.91 o 6 8 0 1555.26 1647.62 88.71 o 7 8 0 1422.17 1466.08 47.36 o 8 8 0 1421.33 1553.67 89.24 o 1 9 0 10098.04 10278.34 172.78 o 2 9 0 336.38 324.98 39.64 o 3 9 0 14497.67 14264.43 118.12 o 4 9 0 516.56 465.59 46.49 o 5 9 0 4645.87 4840.77 151.48 o 6 9 0 766.08 821.89 57.64 o 7 9 0 1804.10 1813.83 84.00 o 0 10 0 13861.46 13272.17 170.00 o 1 10 0 143.93 167.36 45.45 o 2 10 0 10056.86 10134.42 80.67 o 3 10 0 43.25 103.15 53.80 o 4 10 0 9025.05 9080.82 218.93 o 5 10 0 12.04 91.13 52.87 o 6 10 0 1971.72 1959.02 86.91 o 1 11 0 9128.63 8905.71 113.23 o 2 11 0 83.07 109.90 49.25 o 3 11 0 9184.07 8667.48 201.09 o 4 11 0 350.99 334.63 65.64 o 5 11 0 3624.50 3343.13 97.54 o 0 12 0 7009.41 6071.50 281.87 o 1 12 0 68.25 79.67 65.08 o 2 12 0 4829.15 4547.96 182.84 o 1 0 1 521.82 429.40 75.86 o 2 0 1 1028.33 794.83 83.41 o 3 0 1 888.09 719.78 56.68 o 4 0 1 13685.30 12380.92 175.46 o 5 0 1 10792.16 9924.36 87.59 o 6 0 1 12088.73 11207.46 266.64 o 7 0 1 2732.96 2612.27 53.38 o 8 0 1 5615.26 5592.57 137.80 o 9 0 1 5276.87 5090.58 72.71 o 10 0 1 7277.97 6861.47 221.60 o 11 0 1 2270.78 2182.88 73.12 o -11 1 1 3672.79 3644.30 80.35 o -10 1 1 3652.50 3516.27 61.38 o -9 1 1 8616.47 8336.23 84.23 o -8 1 1 3532.02 3588.04 58.06 o -7 1 1 4931.36 4936.26 69.98 o -6 1 1 7766.67 7428.90 203.01 o -5 1 1 19582.15 18255.27 408.45 o -4 1 1 10891.74 9860.50 100.48 o -3 1 1 6766.58 6069.17 87.03 o -2 1 1 14607.04 12814.58 227.99 o -1 1 1 5658.98 4797.67 129.20 o 0 1 1 4865.69 4481.89 225.19 o 1 1 1 5535.91 4675.41 121.62 o 2 1 1 15683.96 14298.02 158.89 o 3 1 1 5292.49 4851.57 111.99 o 4 1 1 11386.70 10626.96 304.35 o 5 1 1 19194.60 18128.23 437.50 o 6 1 1 8351.20 8095.60 152.27 o 7 1 1 4097.69 3841.70 93.14 o 8 1 1 3989.06 3831.38 71.65 o 9 1 1 8124.02 7540.11 82.18 o 10 1 1 4218.01 3975.24 65.43 o 11 1 1 3396.11 3083.36 99.81 o -11 2 1 1278.55 1141.12 101.68 o -10 2 1 4232.14 4367.22 108.01 o -9 2 1 4133.66 4204.34 73.26 o -8 2 1 5492.34 5474.62 141.11 o -7 2 1 3553.51 3534.36 55.10 o -6 2 1 8220.12 7932.23 229.46 o -5 2 1 8117.57 7657.29 143.17 o -4 2 1 12625.54 11837.41 299.48 o -3 2 1 26395.93 25146.02 472.96 o -2 2 1 35038.87 34627.34 526.04 o -1 2 1 15465.81 14651.74 410.85 o 0 2 1 7668.69 7662.65 205.99 o 1 2 1 14971.90 14089.21 175.85 o 2 2 1 33382.52 31926.71 890.32 o 3 2 1 28465.73 27669.39 786.37 o 4 2 1 12008.72 11519.17 336.41 o 5 2 1 7473.13 6961.96 231.44 o 6 2 1 8117.30 7975.31 236.06 o 7 2 1 3686.37 3905.95 81.48 o 8 2 1 5045.14 5120.12 225.33 o 9 2 1 4438.09 4482.71 197.92 o 10 2 1 3736.00 3642.61 70.48 o 11 2 1 1299.84 1426.08 95.89 o -11 3 1 997.08 883.67 132.19 o -10 3 1 1233.93 1306.59 58.77 o -9 3 1 3509.65 3768.09 102.85 o -8 3 1 2254.44 2302.23 47.34 o -7 3 1 5189.86 5525.79 139.27 o -6 3 1 5852.87 5754.97 68.82 o -5 3 1 9896.45 9957.04 221.64 o -4 3 1 6937.42 6948.74 191.19 o -3 3 1 12239.46 11902.74 191.56 o -2 3 1 20291.65 19652.79 437.50 o -1 3 1 13483.26 13332.44 151.40 o 0 3 1 3702.91 3417.75 102.50 o 1 3 1 14669.48 14311.40 150.97 o 2 3 1 19486.95 18376.62 373.51 o 3 3 1 11762.50 11171.44 581.29 o 4 3 1 6348.88 6144.18 232.31 o 5 3 1 9396.95 9414.38 386.85 o 6 3 1 5724.19 5639.87 197.58 o 7 3 1 4793.13 5115.71 154.68 o 8 3 1 1782.97 1743.46 103.62 o 9 3 1 3339.78 3475.28 71.37 o 10 3 1 1456.28 1554.94 79.66 o 11 3 1 802.42 686.64 258.21 o -10 4 1 344.98 340.03 63.04 o -9 4 1 863.07 893.60 66.01 o -8 4 1 1912.14 2025.42 112.11 o -7 4 1 2945.47 2983.69 85.39 o -6 4 1 2434.68 2625.26 67.15 o -5 4 1 3672.82 3594.40 106.24 o -4 4 1 4570.54 4523.74 104.12 o -3 4 1 20439.11 20719.45 556.45 o -2 4 1 24255.32 24948.55 454.81 o -1 4 1 18530.57 19404.65 165.68 o 0 4 1 5622.80 5633.50 90.97 o 1 4 1 17344.48 17706.88 195.64 o 2 4 1 25181.02 26010.55 434.91 o 3 4 1 20907.60 21166.23 590.73 o 4 4 1 4043.03 3842.13 223.83 o 5 4 1 4093.41 4009.22 133.95 o 6 4 1 2602.06 2818.03 80.24 o 7 4 1 2577.04 2807.92 171.62 o 8 4 1 2400.66 2498.52 69.36 o 9 4 1 759.56 752.43 52.40 o 10 4 1 314.91 297.45 70.34 o -10 5 1 595.89 635.43 59.90 o -9 5 1 43.71 8.52 58.89 o -8 5 1 1281.83 1374.23 66.62 o -7 5 1 1648.87 1709.44 45.97 o -6 5 1 12384.76 13533.72 346.14 o -5 5 1 4679.51 4674.27 105.27 o -4 5 1 10475.64 10666.02 197.08 o -3 5 1 2982.91 2984.99 73.78 o -2 5 1 29142.76 30595.16 556.61 o -1 5 1 7617.51 7744.51 93.22 o 0 5 1 28101.70 30092.12 206.39 o 1 5 1 8287.23 8322.87 98.27 o 2 5 1 28220.70 29188.49 418.97 o 3 5 1 3793.94 3933.18 71.64 o 4 5 1 10563.99 10916.25 238.08 o 5 5 1 4047.61 3931.67 248.90 o 6 5 1 12471.31 13306.52 509.33 o 7 5 1 2114.67 2205.62 57.89 o 8 5 1 1092.24 1075.91 69.09 o 9 5 1 58.88 25.50 50.44 o 10 5 1 668.49 703.26 63.39 o -9 6 1 991.42 1072.09 61.54 o -8 6 1 323.83 430.39 55.05 o -7 6 1 5705.55 5988.62 252.12 o -6 6 1 2816.89 2815.60 49.64 o -5 6 1 11280.43 11789.13 237.50 o -4 6 1 3710.12 3707.33 85.33 o -3 6 1 18483.77 19329.14 429.67 o -2 6 1 10402.07 10711.37 90.83 o -1 6 1 31499.73 33233.37 199.50 o 0 6 1 7627.03 7850.07 97.27 o 1 6 1 31485.23 32806.25 326.92 o 2 6 1 10759.17 11276.20 87.89 o 3 6 1 18157.83 18871.37 463.51 o 4 6 1 3011.12 3081.17 76.02 o 5 6 1 11852.38 12684.64 233.13 o 6 6 1 2622.60 2760.05 109.83 o 7 6 1 5149.85 5516.69 119.90 o 8 6 1 345.60 331.35 54.77 o 9 6 1 1026.28 880.50 85.67 o -9 7 1 2095.42 2189.35 61.43 o -8 7 1 1004.86 1062.24 49.24 o -7 7 1 2350.99 2478.63 58.52 o -6 7 1 7231.68 7527.69 136.57 o -5 7 1 6933.74 7343.06 149.86 o -4 7 1 5166.40 5297.99 135.81 o -3 7 1 3539.31 3704.49 69.82 o -2 7 1 9923.23 9843.33 101.71 o -1 7 1 10829.78 11031.57 114.03 o 0 7 1 18040.10 18539.70 324.06 o 1 7 1 10140.90 10233.98 81.23 o 2 7 1 10035.59 9934.81 77.38 o 3 7 1 3969.59 4179.26 74.44 o 4 7 1 5028.18 5152.52 80.18 o 5 7 1 7035.85 7215.87 187.64 o 6 7 1 6820.77 7262.50 234.19 o 7 7 1 2751.22 2914.65 65.06 o 8 7 1 1131.27 1124.30 81.67 o 9 7 1 1930.06 1976.49 79.02 o -8 8 1 2923.69 3044.11 63.35 o -7 8 1 1268.34 1308.30 53.39 o -6 8 1 4051.60 4339.44 97.35 o -5 8 1 2494.22 2571.09 54.11 o -4 8 1 4116.40 4149.66 81.18 o -3 8 1 1380.87 1364.49 55.03 o -2 8 1 6898.00 7211.21 76.69 o -1 8 1 3301.39 3395.12 67.80 o 0 8 1 7067.87 7521.74 83.77 o 1 8 1 3940.55 4062.71 69.31 o 2 8 1 6804.12 6902.99 68.13 o 3 8 1 1498.91 1582.86 54.47 o 4 8 1 4619.72 4884.15 68.68 o 5 8 1 2775.58 2901.63 106.70 o 6 8 1 4471.07 4828.09 188.80 o 7 8 1 1395.50 1538.08 55.05 o 8 8 1 3155.34 3300.73 65.24 o -7 9 1 2515.18 2587.34 87.37 o -6 9 1 1573.50 1615.12 49.00 o -5 9 1 2830.20 2904.74 91.50 o -4 9 1 1184.86 1179.40 58.39 o -3 9 1 1472.12 1456.68 52.08 o -2 9 1 885.40 912.34 51.68 o -1 9 1 3387.76 3389.80 58.31 o 0 9 1 1265.87 1273.68 54.21 o 1 9 1 3125.30 3119.22 60.16 o 2 9 1 1298.41 1323.95 51.35 o 3 9 1 1795.43 1860.12 80.06 o 4 9 1 1221.74 1277.99 50.02 o 5 9 1 3269.90 3399.88 104.60 o 6 9 1 1843.81 1959.17 119.19 o 7 9 1 2673.65 2685.31 86.24 o -6 10 1 2279.64 2194.72 118.62 o -5 10 1 1310.53 1191.05 56.22 o -4 10 1 870.32 868.71 50.11 o -3 10 1 737.93 711.80 51.38 o -2 10 1 1014.91 1036.51 59.27 o -1 10 1 406.09 416.70 43.55 o 0 10 1 3.05 12.71 40.86 o 1 10 1 430.47 427.26 48.66 o 2 10 1 860.82 873.55 59.80 o 3 10 1 529.74 560.12 55.41 o 4 10 1 957.61 963.19 59.35 o 5 10 1 1125.96 1101.33 66.40 o 6 10 1 2007.03 1939.84 60.76 o -5 11 1 2200.26 2250.99 78.34 o -4 11 1 1062.24 1081.86 87.13 o -3 11 1 984.62 840.33 53.24 o -2 11 1 427.83 387.43 55.35 o -1 11 1 1038.44 958.62 53.82 o 0 11 1 19.85 55.80 53.61 o 1 11 1 996.20 947.80 52.02 o 2 11 1 283.99 258.00 49.07 o 3 11 1 864.05 802.71 60.23 o 4 11 1 666.90 741.33 75.99 o 5 11 1 1908.10 1788.74 102.45 o -2 12 1 1472.96 1351.87 66.95 o -1 12 1 1330.56 1160.78 67.43 o 0 12 1 1182.52 1053.35 66.37 o 1 12 1 1398.16 1306.40 70.30 o 2 12 1 1300.19 1330.62 65.26 o 0 0 2 5325.68 4829.40 224.87 o 1 0 2 94674.87 89829.09 2006.47 o 2 0 2 926.01 827.29 70.62 o 3 0 2 12796.32 11316.56 94.30 o 4 0 2 2811.50 2575.88 96.58 o 5 0 2 23937.94 22683.49 407.93 o 6 0 2 1018.97 980.44 64.42 o 7 0 2 5090.75 4953.89 57.12 o 8 0 2 611.72 585.60 48.09 o 9 0 2 182.75 177.75 38.87 o 10 0 2 16.73 65.28 64.58 o 11 0 2 57.71 64.33 71.70 o -11 1 2 408.35 345.60 59.72 o -10 1 2 55.18 160.38 41.23 o -9 1 2 544.40 527.39 46.38 o -8 1 2 6171.94 6224.23 186.14 o -7 1 2 2379.61 2366.66 77.19 o -6 1 2 8529.93 7956.88 131.32 o -5 1 2 1423.75 1256.95 52.72 o -4 1 2 32701.21 30825.62 535.84 o -3 1 2 1334.39 1160.61 61.41 o -2 1 2 30734.78 28274.92 230.84 o -1 1 2 7001.24 6188.41 136.39 o 0 1 2 57186.02 55474.87 4037.34 o 1 1 2 6942.89 6017.56 211.24 o 2 1 2 29668.11 27059.50 885.12 o 3 1 2 1925.11 1679.44 62.44 o 4 1 2 33459.27 31994.42 880.20 o 5 1 2 974.96 838.15 51.31 o 6 1 2 8523.73 7848.89 220.15 o 7 1 2 2712.46 2648.42 54.79 o 8 1 2 6042.87 5843.71 214.03 o 9 1 2 719.62 604.68 70.69 o 10 1 2 5.53 67.76 67.95 o 11 1 2 421.76 351.61 74.54 o -11 2 2 209.92 134.78 74.78 o -10 2 2 1212.82 1264.90 47.16 o -9 2 2 923.93 903.37 36.98 o -8 2 2 6194.05 6299.28 203.23 o -7 2 2 5613.17 5737.21 194.57 o -6 2 2 3625.92 3458.67 92.18 o -5 2 2 19247.31 18469.45 678.74 o -4 2 2 2775.55 2568.56 57.73 o -3 2 2 24295.52 22690.34 740.99 o -2 2 2 5009.58 4504.86 97.17 o -1 2 2 63194.03 68386.62 4396.17 o 0 2 2 593.76 546.26 131.99 o 1 2 2 63057.42 62251.66 2030.49 o 2 2 2 6255.90 5839.65 156.06 o 3 2 2 22905.50 21721.47 565.31 o 4 2 2 2680.19 2541.29 70.28 o 5 2 2 20209.29 19739.11 655.28 o 6 2 2 3991.52 4039.31 210.21 o 7 2 2 5177.40 5032.72 164.12 o 8 2 2 6203.75 6181.17 258.92 o 9 2 2 942.37 859.92 46.47 o 10 2 2 1412.46 1269.30 75.89 o 11 2 2 270.61 329.50 81.75 o -10 3 2 295.58 209.43 51.03 o -9 3 2 4386.39 4493.26 158.47 o -8 3 2 3874.85 4001.10 84.37 o -7 3 2 13039.59 13465.30 340.50 o -6 3 2 3036.48 3027.30 119.83 o -5 3 2 2804.45 2749.79 60.42 o -4 3 2 16616.12 15812.63 308.23 o -3 3 2 10398.76 9876.64 144.53 o -2 3 2 24216.91 23732.63 447.15 o -1 3 2 3282.07 3257.26 90.65 o 0 3 2 18652.88 19050.34 290.66 o 1 3 2 2947.29 2824.30 91.31 o 2 3 2 23909.25 23060.77 702.27 o 3 3 2 10246.10 9930.72 255.33 o 4 3 2 17754.21 16730.74 740.71 o 5 3 2 2047.77 2008.42 51.77 o 6 3 2 3095.01 2987.14 156.49 o 7 3 2 13284.93 13396.88 580.20 o 8 3 2 4003.03 3948.58 146.08 o 9 3 2 4156.12 4137.11 76.64 o 10 3 2 376.25 240.12 138.09 o 11 3 2 3470.08 3092.94 133.05 o -10 4 2 5059.78 5231.01 91.73 o -9 4 2 532.84 576.65 74.69 o -8 4 2 11145.98 11695.12 460.72 o -7 4 2 1531.86 1613.28 63.48 o -6 4 2 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