#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/47/2204751.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_2204751_Fobs loop_ _publ_author_name 'Beheshti, Azizolla' 'Brooks, Neil R.' 'Clegg, William' 'Khorrmdin, Rahman' _publ_section_title ; Tetraethylammonium [1-methylimidazole-2(3H)-thione]copper(I)-di-\m-sulfido-dioxotungstate(VI) ; _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1923 _journal_page_last m1926 _journal_volume 60 _journal_year 2004 _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 7.1985 _cell_length_b 16.3720 _cell_length_c 17.2440 _exptl_crystal_F_000 1144.00 _reflns_d_resolution_high 0.8407 _[local]_cod_data_source_file lh6320Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ab41 in P2(1)2(1)2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 565.55 _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 19581.24 18737.22 330.94 o 4 0 0 30103.39 26275.29 470.35 o 6 0 0 6744.46 7254.82 296.23 o 8 0 0 484.53 1219.50 132.58 o 2 1 0 236.78 2411.13 32.52 o 3 1 0 73401.56 69573.28 869.81 o 4 1 0 26.92 3301.96 45.82 o 5 1 0 1383.74 1240.89 23.38 o 6 1 0 951.22 1515.92 29.78 o 7 1 0 1780.29 1085.59 76.54 o 8 1 0 71.12 2797.30 136.33 o 2 2 0 1078.65 1757.15 24.50 o 3 2 0 1890.61 1099.83 17.86 o 4 2 0 12885.98 12091.05 153.42 o 5 2 0 1591.45 2191.68 46.53 o 6 2 0 764.96 1037.40 33.04 o 7 2 0 479.20 964.56 49.28 o 8 2 0 199.47 846.90 99.65 o 1 3 0 1570.26 1826.53 94.19 o 2 3 0 54117.98 56154.41 727.70 o 3 3 0 1096.25 2231.16 32.32 o 4 3 0 10965.28 9296.82 119.57 o 5 3 0 293.30 571.28 16.36 o 6 3 0 21.63 70.95 13.80 o 7 3 0 39.28 210.59 25.79 o 8 3 0 424.98 753.61 104.60 o 0 4 0 3616.62 3884.20 131.60 o 1 4 0 35731.80 36731.22 692.52 o 2 4 0 2340.44 1479.90 27.04 o 3 4 0 253.21 401.21 12.17 o 4 4 0 24.88 1064.26 20.84 o 5 4 0 5571.31 4162.97 66.92 o 6 4 0 1163.97 3011.98 54.36 o 7 4 0 2775.05 3046.67 87.31 o 8 4 0 100.25 2.63 93.17 o 1 5 0 15744.47 13733.64 271.08 o 2 5 0 39350.79 41541.18 596.78 o 3 5 0 10681.43 12133.33 170.08 o 4 5 0 3689.04 3577.27 54.36 o 5 5 0 759.39 752.71 20.98 o 6 5 0 108.23 545.30 22.40 o 7 5 0 500.10 842.39 53.52 o 8 5 0 368.72 351.77 97.61 o 0 6 0 31333.13 31898.85 799.19 o 1 6 0 18495.89 17756.48 349.44 o 2 6 0 16458.30 12903.78 191.58 o 3 6 0 786.69 2212.74 43.03 o 4 6 0 7072.71 8428.74 128.60 o 5 6 0 10652.75 10525.31 216.80 o 6 6 0 9472.61 9932.98 192.54 o 7 6 0 676.28 1705.84 76.25 o 8 6 0 98.84 49.95 94.11 o 1 7 0 9286.58 7421.04 155.96 o 2 7 0 44988.90 47663.28 843.14 o 3 7 0 27931.81 30648.14 474.32 o 4 7 0 1795.36 1950.02 41.20 o 5 7 0 1171.23 1149.16 35.76 o 6 7 0 2406.02 1374.60 82.76 o 7 7 0 1958.57 2478.87 152.29 o 0 8 0 9499.82 8894.93 239.44 o 1 8 0 4824.42 4944.67 110.84 o 2 8 0 3196.61 2011.25 48.36 o 3 8 0 1267.03 1763.38 42.30 o 4 8 0 1161.60 1424.41 41.87 o 5 8 0 4397.53 4005.33 133.81 o 6 8 0 5965.63 5276.06 397.72 o 7 8 0 13.17 269.45 56.57 o 1 9 0 893.56 1273.03 42.79 o 2 9 0 1214.37 2005.65 51.28 o 3 9 0 4840.52 4259.50 84.90 o 4 9 0 2032.49 2231.68 62.33 o 5 9 0 1278.55 1422.10 62.32 o 6 9 0 62.06 48.87 69.72 o 7 9 0 101.21 46.69 60.25 o 0 10 0 7316.48 7716.62 218.52 o 1 10 0 8670.90 8788.22 170.92 o 2 10 0 2739.17 1891.92 49.56 o 3 10 0 222.69 61.60 34.20 o 4 10 0 1003.31 1760.79 84.37 o 5 10 0 2391.99 2799.73 87.50 o 6 10 0 1662.94 1783.31 165.43 o 7 10 0 321.09 471.06 90.54 o 1 11 0 1108.78 1306.11 59.15 o 2 11 0 8965.98 8427.85 168.28 o 3 11 0 2929.55 3281.92 141.08 o 4 11 0 12010.77 10049.57 214.65 o 5 11 0 130.84 287.89 51.88 o 6 11 0 7.41 158.76 73.03 o 7 11 0 707.98 576.39 82.50 o 0 12 0 1025.48 1520.74 212.94 o 1 12 0 18022.79 18852.87 506.19 o 2 12 0 11.36 36.52 38.00 o 3 12 0 193.60 48.27 36.72 o 4 12 0 745.89 2051.77 62.14 o 5 12 0 5752.24 4793.58 153.80 o 6 12 0 14.11 562.85 68.28 o 1 13 0 19.88 254.56 74.46 o 2 13 0 13002.68 12748.44 351.02 o 3 13 0 3.26 1641.24 71.76 o 4 13 0 9069.50 7199.89 185.84 o 5 13 0 119.24 45.22 65.13 o 6 13 0 681.13 351.82 87.19 o 0 14 0 24.05 513.28 199.44 o 1 14 0 13936.74 13572.90 451.33 o 2 14 0 703.21 536.60 53.90 o 3 14 0 141.99 -24.54 67.12 o 4 14 0 312.78 1931.60 98.21 o 5 14 0 3264.23 2786.43 194.28 o 1 15 0 355.63 288.01 82.82 o 2 15 0 1136.49 1136.71 76.81 o 3 15 0 1013.38 1190.79 105.57 o 4 15 0 1541.42 1259.94 73.68 o 5 15 0 887.87 762.26 94.17 o 0 16 0 4175.25 4089.67 238.53 o 1 16 0 78.97 95.16 69.46 o 2 16 0 1353.56 1016.02 99.43 o 3 16 0 27.87 52.43 62.01 o 4 16 0 213.42 278.30 76.05 o 1 17 0 2517.41 2867.75 211.33 o 2 17 0 655.90 1298.87 164.79 o 3 17 0 5661.17 5586.64 520.99 o 4 17 0 104.75 245.84 124.11 o 1 18 0 935.69 788.29 94.16 o 2 18 0 726.95 402.39 144.10 o 3 18 0 35.30 65.40 62.89 o 1 19 0 1213.16 1639.84 113.59 o 2 0 1 38077.69 42654.43 648.54 o 3 0 1 1199.92 4307.33 63.52 o 4 0 1 33542.52 30567.54 427.64 o 5 0 1 19793.82 16794.83 270.16 o 6 0 1 852.80 2293.97 51.16 o 7 0 1 1433.60 3056.93 101.64 o 8 0 1 3494.70 2802.05 145.36 o -8 1 1 2414.06 1582.63 139.41 o -7 1 1 929.65 2379.33 82.62 o -6 1 1 471.71 1738.34 40.98 o -5 1 1 11905.21 9605.77 147.09 o -4 1 1 22386.96 21343.60 290.46 o -3 1 1 1763.89 4243.48 60.63 o -2 1 1 29747.84 30934.74 396.29 o 2 1 1 28973.69 29860.17 402.56 o 3 1 1 1862.79 4427.99 61.34 o 4 1 1 22761.81 22042.37 287.28 o 5 1 1 11957.86 9695.16 145.02 o 6 1 1 434.79 1693.39 41.01 o 7 1 1 918.95 2225.30 84.76 o 8 1 1 2428.32 1460.83 141.62 o -8 2 1 1413.50 822.39 127.97 o -7 2 1 1091.62 1339.63 62.62 o -6 2 1 1191.68 933.63 25.21 o -5 2 1 3474.59 2827.07 48.11 o -4 2 1 7585.09 6840.85 92.70 o -3 2 1 2698.11 3148.10 45.54 o -2 2 1 5959.18 5887.88 74.49 o 2 2 1 5146.06 5182.55 74.09 o 3 2 1 2886.08 3340.28 57.34 o 4 2 1 7173.39 6479.41 90.66 o 5 2 1 3631.91 2965.09 47.59 o 6 2 1 1124.55 898.19 23.68 o 7 2 1 1162.62 1516.14 85.18 o 8 2 1 1440.66 1097.65 95.11 o -8 3 1 768.28 1042.72 117.40 o -7 3 1 395.62 512.52 31.50 o -6 3 1 4427.47 3800.03 71.75 o -5 3 1 1951.12 2738.80 46.70 o -4 3 1 4459.60 4136.80 59.94 o -3 3 1 8774.80 8045.58 108.06 o -2 3 1 13023.05 10824.53 156.48 o -1 3 1 9476.11 9932.25 294.79 o 1 3 1 9855.73 9678.22 473.49 o 2 3 1 13949.11 11487.13 154.14 o 3 3 1 8919.48 8061.88 103.47 o 4 3 1 4756.88 4337.94 57.76 o 5 3 1 1873.87 2760.60 46.27 o 6 3 1 4264.97 3841.16 67.45 o 7 3 1 402.09 549.61 44.93 o 8 3 1 740.37 947.07 56.83 o -8 4 1 302.31 529.82 83.10 o -7 4 1 331.48 643.94 37.69 o -6 4 1 3501.86 2541.63 49.56 o -5 4 1 1107.16 1817.77 33.44 o -4 4 1 3406.89 3269.58 47.89 o -3 4 1 13065.14 11976.60 159.24 o -2 4 1 14387.68 14791.66 209.93 o -1 4 1 11490.73 10819.84 156.39 o 0 4 1 5221.01 4734.35 90.30 o 1 4 1 10798.46 10218.74 261.37 o 2 4 1 13691.36 14061.46 198.82 o 3 4 1 13108.99 11979.60 159.07 o 4 4 1 3207.09 3131.63 45.59 o 5 4 1 1019.13 1759.26 31.92 o 6 4 1 3476.52 2569.02 52.78 o 7 4 1 349.39 702.65 49.04 o 8 4 1 335.66 589.30 51.74 o -8 5 1 50.89 283.01 94.91 o -7 5 1 1121.68 855.32 42.69 o -6 5 1 5180.34 4422.71 138.10 o -5 5 1 2375.26 2709.84 52.64 o -4 5 1 1760.83 2586.57 40.69 o -3 5 1 9659.59 8984.56 135.25 o -2 5 1 17375.24 15154.81 225.03 o -1 5 1 17233.20 15537.75 228.80 o 0 5 1 2169.59 1672.46 42.74 o 1 5 1 17480.59 15782.05 307.29 o 2 5 1 17765.79 15687.77 255.65 o 3 5 1 9742.12 9101.56 135.57 o 4 5 1 1647.00 2481.17 44.25 o 5 5 1 2391.16 2691.48 50.05 o 6 5 1 5229.20 4428.95 83.35 o 7 5 1 1115.66 859.33 64.66 o 8 5 1 42.03 374.44 66.05 o -8 6 1 441.88 339.22 145.60 o -7 6 1 1096.10 1428.82 62.19 o -6 6 1 4139.26 5632.61 136.87 o -5 6 1 6343.09 6994.79 147.71 o -4 6 1 7379.60 8195.80 125.63 o -3 6 1 11905.31 13860.63 208.31 o -2 6 1 29887.16 29780.98 470.86 o -1 6 1 30182.68 30039.11 431.64 o 0 6 1 13342.82 13178.03 262.62 o 1 6 1 29691.62 29394.31 578.65 o 2 6 1 29401.29 30374.21 493.47 o 3 6 1 12178.79 14350.83 208.88 o 4 6 1 7387.95 8116.44 125.29 o 5 6 1 6516.55 7294.05 119.25 o 6 6 1 4064.43 5516.40 123.35 o 7 6 1 1049.65 1387.12 67.32 o 8 6 1 424.94 471.00 52.01 o -7 7 1 2742.36 2739.12 117.17 o -6 7 1 3367.14 4618.35 139.34 o -5 7 1 2698.49 3622.96 88.08 o -4 7 1 3299.42 3753.90 65.20 o -3 7 1 12550.78 13664.39 204.32 o -2 7 1 20279.62 20537.68 322.62 o -1 7 1 20088.08 18924.07 317.78 o 0 7 1 11595.20 11078.35 234.47 o 1 7 1 19753.29 19166.12 376.08 o 2 7 1 20049.50 20829.45 344.17 o 3 7 1 12439.01 13659.29 221.20 o 4 7 1 3453.54 3938.87 73.94 o 5 7 1 2708.69 3553.60 95.00 o 6 7 1 3349.97 4574.17 140.83 o 7 7 1 2662.01 2582.08 100.68 o -7 8 1 1156.17 852.26 86.64 o -6 8 1 2370.07 2657.23 113.11 o -5 8 1 2002.01 2239.51 57.77 o -4 8 1 4607.82 4875.97 90.76 o -3 8 1 3352.62 4044.13 69.79 o -2 8 1 6058.44 6657.16 109.26 o -1 8 1 7216.44 7630.13 138.40 o 0 8 1 2481.85 2386.43 62.89 o 1 8 1 7699.50 7924.14 164.28 o 2 8 1 6531.77 7108.72 124.88 o 3 8 1 3348.33 4019.36 88.63 o 4 8 1 4461.49 4611.86 96.87 o 5 8 1 2087.76 2351.51 62.96 o 6 8 1 2399.45 2666.07 114.50 o 7 8 1 1244.20 1032.64 156.68 o -7 9 1 645.75 699.92 65.90 o -6 9 1 68.19 292.26 51.58 o -5 9 1 1077.91 907.58 42.12 o -4 9 1 1533.58 1222.89 40.95 o -3 9 1 1230.00 957.47 30.93 o -2 9 1 2946.58 3275.50 64.34 o -1 9 1 2393.54 2376.35 56.49 o 0 9 1 2456.45 2750.94 66.07 o 1 9 1 2461.45 2704.66 72.10 o 2 9 1 2801.57 3164.40 74.93 o 3 9 1 1193.32 947.80 31.31 o 4 9 1 1364.08 1065.03 42.22 o 5 9 1 1010.35 868.63 52.35 o 6 9 1 76.41 387.11 52.73 o 7 9 1 629.12 636.66 104.23 o -7 10 1 649.25 690.99 76.22 o -6 10 1 312.08 607.77 70.36 o -5 10 1 1557.01 1697.74 65.75 o -4 10 1 2230.75 2141.24 60.88 o -3 10 1 3081.70 3186.83 71.56 o -2 10 1 2636.56 2908.95 65.03 o -1 10 1 4245.37 4208.14 87.67 o 0 10 1 11779.13 11469.13 217.40 o 1 10 1 4274.98 4200.98 101.66 o 2 10 1 2748.43 2841.37 71.08 o 3 10 1 2986.29 3255.33 83.63 o 4 10 1 2372.60 2317.32 65.96 o 5 10 1 1542.67 1638.21 64.99 o 6 10 1 288.18 424.24 101.53 o 7 10 1 623.03 834.67 144.72 o -7 11 1 394.61 651.16 77.67 o -6 11 1 668.20 875.34 78.24 o -5 11 1 531.50 1115.49 63.16 o -4 11 1 3059.65 3505.00 86.06 o -3 11 1 5222.57 5015.14 100.92 o -2 11 1 2996.09 3559.47 84.86 o -1 11 1 4021.68 4136.81 103.68 o 0 11 1 13840.12 13237.11 250.03 o 1 11 1 3926.72 4058.80 132.54 o 2 11 1 2891.38 3554.71 117.92 o 3 11 1 5221.11 4891.22 117.31 o 4 11 1 3049.02 3506.99 94.93 o 5 11 1 588.08 1093.90 55.09 o 6 11 1 694.14 841.25 74.31 o 7 11 1 405.17 527.47 82.19 o -6 12 1 608.47 724.45 87.16 o -5 12 1 744.74 1539.13 84.31 o -4 12 1 2626.45 2793.63 78.77 o -3 12 1 7070.88 6132.93 132.76 o -2 12 1 1508.92 1581.42 58.74 o -1 12 1 2879.66 3714.57 151.86 o 0 12 1 18135.56 19847.45 633.19 o 1 12 1 2941.98 3659.67 143.65 o 2 12 1 1481.56 1549.52 68.81 o 3 12 1 7149.76 6275.31 144.41 o 4 12 1 2629.50 2859.98 83.65 o 5 12 1 809.18 1502.06 69.39 o 6 12 1 558.39 710.78 87.70 o -6 13 1 1251.97 1283.47 107.61 o -5 13 1 438.02 1445.61 82.40 o -4 13 1 3304.49 3686.71 114.40 o -3 13 1 9398.45 8325.83 236.32 o -2 13 1 1084.25 1195.63 62.17 o -1 13 1 5331.11 6274.16 189.22 o 0 13 1 18069.76 18838.67 604.87 o 1 13 1 5250.25 6099.63 228.05 o 2 13 1 1133.90 1233.53 74.98 o 3 13 1 9479.41 8855.79 191.36 o 4 13 1 3294.64 3642.42 114.35 o 5 13 1 437.34 1409.80 97.60 o 6 13 1 1241.43 1389.36 241.52 o -5 14 1 237.37 796.90 102.69 o -4 14 1 2839.74 2883.38 101.63 o -3 14 1 5293.95 4929.46 141.09 o -2 14 1 774.01 839.27 77.25 o -1 14 1 1633.56 1919.17 90.68 o 0 14 1 10101.44 10884.25 370.14 o 1 14 1 1727.78 2045.66 136.06 o 2 14 1 807.78 954.58 128.75 o 3 14 1 5233.90 4921.09 175.27 o 4 14 1 2743.99 2645.99 103.09 o 5 14 1 203.96 634.85 89.37 o -5 15 1 94.56 140.69 99.65 o -4 15 1 548.56 624.68 75.28 o -3 15 1 1416.42 1211.55 81.50 o -2 15 1 285.15 258.24 53.29 o -1 15 1 590.47 672.83 65.34 o 0 15 1 1796.35 2440.70 99.83 o 1 15 1 560.61 518.22 70.86 o 2 15 1 276.78 198.90 52.66 o 3 15 1 1484.00 1191.57 91.08 o 4 15 1 587.76 459.61 60.14 o 5 15 1 99.75 271.91 86.20 o -4 16 1 715.21 621.45 161.34 o -3 16 1 83.63 229.43 69.39 o -2 16 1 2172.93 2440.88 141.67 o -1 16 1 1870.74 1641.00 106.53 o 0 16 1 131.69 297.91 70.03 o 1 16 1 1829.45 1487.51 104.15 o 2 16 1 2107.16 2521.17 180.83 o 3 16 1 74.43 240.50 67.76 o 4 16 1 798.54 600.53 91.61 o -4 17 1 665.21 822.18 87.96 o -3 17 1 253.94 578.73 87.10 o -2 17 1 3936.86 3788.12 171.21 o -1 17 1 3035.53 2527.20 126.85 o 0 17 1 379.13 253.01 91.17 o 1 17 1 3065.09 2628.24 112.07 o 2 17 1 3961.47 3820.81 172.99 o 3 17 1 245.49 393.78 86.40 o 4 17 1 653.17 766.60 110.96 o -3 18 1 477.46 721.79 84.97 o -2 18 1 2576.71 2398.13 147.22 o 0 18 1 777.98 769.32 116.25 o 1 18 1 1677.44 1696.09 182.03 o 2 18 1 2599.50 2561.68 112.88 o 3 18 1 470.24 557.11 153.26 o -1 19 1 625.52 580.68 172.95 o 2 0 2 162.24 5558.83 89.13 o 3 0 2 83747.95 84078.59 1485.15 o 4 0 2 796.66 7125.11 122.31 o 5 0 2 1732.99 1867.52 49.72 o 6 0 2 7.04 1717.50 41.59 o 7 0 2 5215.68 2755.25 95.80 o 8 0 2 2.17 3983.55 163.48 o -8 1 2 537.35 759.70 61.42 o -7 1 2 508.85 1239.91 62.57 o -6 1 2 3501.99 3423.61 79.62 o -5 1 2 1557.64 7361.29 150.30 o -4 1 2 24151.53 21622.30 336.60 o -3 1 2 1681.30 2240.47 50.55 o -2 1 2 9327.61 8673.57 126.46 o 2 1 2 9258.23 8602.85 119.68 o 3 1 2 1658.75 2225.15 44.89 o 4 1 2 24173.12 21897.05 336.77 o 5 1 2 1429.76 7231.35 174.83 o 6 1 2 3285.88 3252.67 69.96 o 7 1 2 544.30 1181.65 57.21 o 8 1 2 530.38 946.71 59.80 o -8 2 2 28.02 658.44 60.71 o -7 2 2 576.81 311.27 71.38 o -6 2 2 869.06 819.68 35.41 o -5 2 2 1145.68 1053.67 45.50 o -4 2 2 3111.94 3581.43 74.12 o -3 2 2 18916.43 16157.72 239.31 o -2 2 2 4101.98 5381.51 69.95 o -1 2 2 9391.42 6343.99 309.14 o 1 2 2 9787.81 6648.02 363.57 o 2 2 2 3895.44 4933.04 82.33 o 3 2 2 18957.32 16531.72 225.35 o 4 2 2 3008.80 3433.80 75.36 o 5 2 2 1143.21 1039.02 26.27 o 6 2 2 866.60 881.97 28.44 o 7 2 2 636.02 365.80 53.64 o 8 2 2 23.94 823.57 71.02 o -8 3 2 900.65 881.00 109.00 o -7 3 2 2570.24 2913.96 105.49 o -6 3 2 266.97 1781.91 42.45 o -5 3 2 6770.65 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