#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:27:59 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181050 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/30/2213035.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_2213035_Fobs loop_ _publ_author_name 'Herbst, Konrad' 'Dahlenburg, Lutz' _publ_section_title ; Tris[1,2,3(\h^5^)-methylcyclopentadienyl]-\m~3~-sulfido-tri-\m~2~-sulfido-tritungsten p-toluenesulfonate ; _journal_coeditor_code SU2012 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1099 _journal_page_last m1100 _journal_volume 63 _journal_year 2007 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 94.050 _cell_angle_beta 95.120 _cell_angle_gamma 94.610 _cell_length_a 10.6290 _cell_length_b 11.3650 _cell_length_c 11.4400 _exptl_crystal_F_000 1008.00 _reflns_d_resolution_high 0.7455 _cod_data_source_file su2012Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' [(MeC5H4)3W3S4]O3SC6H4Me tops13 in P -1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 454.09 _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, -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 1 0 0 1862.21 2318.82 63.38 o 2 0 0 31120.74 30636.13 513.51 o 3 0 0 7740.74 7835.67 118.02 o 4 0 0 2782.80 3018.94 72.31 o 5 0 0 438.98 445.27 79.18 o 6 0 0 27611.86 26643.86 503.13 o 7 0 0 40480.42 38766.38 576.63 o 8 0 0 36409.64 35936.36 939.37 o 9 0 0 8922.25 8802.10 286.24 o 10 0 0 3598.37 3569.64 121.96 o 11 0 0 6020.39 5749.86 368.39 o 12 0 0 3302.07 3331.79 119.31 o 13 0 0 734.73 788.09 90.87 o 14 0 0 494.13 374.45 153.49 o -14 1 0 17200.96 16180.49 1770.68 o -13 1 0 600.45 485.55 85.25 o -12 1 0 251.16 409.18 99.96 o -11 1 0 0.60 93.29 178.11 o -10 1 0 181.11 384.17 191.61 o -9 1 0 9270.73 9517.11 456.77 o -8 1 0 54337.86 50402.74 2783.89 o -7 1 0 53058.38 49578.52 3031.48 o -6 1 0 20406.88 19350.71 750.07 o -5 1 0 30.51 199.93 81.28 o -4 1 0 90.06 385.13 286.82 o -3 1 0 26391.41 25995.54 689.17 o -2 1 0 12345.19 13259.61 370.35 o -1 1 0 99675.56 53310.09 5141.56 o 1 1 0 102535.76 85158.20 1722.73 o 2 1 0 8590.40 10186.78 370.80 o 3 1 0 2245.96 2386.38 48.20 o 4 1 0 25644.34 25182.91 723.55 o 5 1 0 1569.85 1530.94 66.10 o 6 1 0 10150.36 10604.59 329.85 o 7 1 0 28197.31 27618.99 517.32 o 8 1 0 26570.46 26098.06 478.90 o 9 1 0 7775.77 7907.40 240.08 o 10 1 0 10318.46 10573.17 691.56 o 11 1 0 5308.20 5108.94 147.15 o 12 1 0 7505.10 7546.97 467.04 o 13 1 0 5047.35 4969.29 157.59 o 14 1 0 6521.18 5851.09 621.79 o -14 2 0 863.75 827.96 130.65 o -13 2 0 3176.48 3276.53 213.59 o -12 2 0 18.35 165.74 123.42 o -11 2 0 2301.00 2395.91 121.90 o -10 2 0 660.91 724.13 148.25 o -9 2 0 11217.87 11056.68 778.65 o -8 2 0 34456.23 32964.44 2475.42 o -7 2 0 18707.40 17129.82 1572.16 o -6 2 0 41454.72 38154.36 1718.16 o -5 2 0 370.07 603.29 127.91 o -4 2 0 18631.35 18409.93 337.76 o -3 2 0 8223.47 7877.80 246.87 o -2 2 0 135.53 543.14 72.69 o -1 2 0 246.39 827.85 109.57 o 0 2 0 170556.45 136993.33 1314.50 o 1 2 0 1659.98 1897.83 36.50 o 2 2 0 685.06 836.60 77.03 o 3 2 0 55493.56 56118.65 270.37 o 4 2 0 2691.74 3050.92 109.57 o 5 2 0 20115.99 20307.98 215.59 o 6 2 0 8556.00 8630.66 131.75 o 7 2 0 20096.44 19285.17 253.14 o 8 2 0 8154.84 8128.57 162.19 o 9 2 0 1778.18 1678.04 166.08 o 10 2 0 6759.73 6745.67 206.11 o 11 2 0 17164.88 15233.07 378.60 o 12 2 0 7504.12 6877.01 173.08 o 13 2 0 1136.55 1205.97 111.90 o -14 3 0 21684.78 19599.10 2211.02 o -13 3 0 6.91 113.20 93.63 o -12 3 0 72.01 115.29 84.01 o -11 3 0 6806.18 6840.46 734.23 o -10 3 0 939.35 1171.52 95.47 o -9 3 0 2731.01 2629.86 233.11 o -8 3 0 25630.65 24464.15 2249.60 o -7 3 0 45202.73 41711.28 2284.70 o -6 3 0 7105.68 7068.49 273.97 o -5 3 0 3198.77 3118.29 120.21 o -4 3 0 20678.84 19240.97 1132.20 o -3 3 0 26612.62 26017.18 1307.23 o -2 3 0 18312.84 16876.35 421.34 o -1 3 0 49052.89 46260.50 249.44 o 0 3 0 9002.21 10053.49 245.28 o 1 3 0 46152.06 45789.07 199.98 o 2 3 0 20007.11 19984.16 402.85 o 3 3 0 7.23 89.37 20.47 o 4 3 0 102876.24 97371.20 416.97 o 5 3 0 2988.57 3151.80 70.22 o 6 3 0 550.44 818.22 65.42 o 7 3 0 5445.94 5538.18 121.40 o 8 3 0 19617.65 18747.94 310.70 o 9 3 0 8080.69 7637.59 159.55 o 10 3 0 4292.85 4088.74 115.46 o 11 3 0 16525.16 15575.14 380.22 o 12 3 0 9763.17 8545.80 266.13 o 13 3 0 5860.10 5359.15 165.55 o -13 4 0 1631.35 1712.99 133.81 o -12 4 0 10573.99 10678.72 813.42 o -11 4 0 1881.63 1856.52 449.53 o -10 4 0 11457.10 10895.73 2133.91 o -9 4 0 14089.75 13805.51 1986.46 o -8 4 0 13878.98 13529.32 2145.15 o -7 4 0 8706.85 8218.58 994.00 o -6 4 0 3260.97 4004.39 179.88 o -5 4 0 18028.77 18974.99 669.31 o -4 4 0 53942.88 57051.41 3614.45 o -3 4 0 65005.85 51585.18 439.24 o -2 4 0 16.32 438.97 42.65 o -1 4 0 102.89 334.32 29.08 o 0 4 0 27229.39 28288.82 1071.60 o 1 4 0 437.63 610.90 24.73 o 2 4 0 6141.38 6674.11 123.09 o 3 4 0 90895.58 81676.92 1159.45 o 4 4 0 1301.92 1368.15 45.15 o 5 4 0 38924.63 37913.44 555.63 o 6 4 0 4980.55 5363.89 92.12 o 7 4 0 7987.56 7961.48 162.75 o 8 4 0 1823.32 1846.14 134.16 o 9 4 0 1683.06 1511.69 76.62 o 10 4 0 15429.47 14725.57 559.37 o 11 4 0 15839.61 14083.86 279.10 o 12 4 0 16251.62 14998.26 285.85 o 13 4 0 1231.49 1351.59 180.06 o -13 5 0 2595.66 2841.70 469.75 o -12 5 0 500.16 621.15 100.43 o -11 5 0 24984.18 23542.34 3980.23 o -10 5 0 648.94 644.46 120.52 o -9 5 0 393.87 516.84 87.17 o -8 5 0 4507.74 5003.62 369.13 o -7 5 0 23706.69 25633.62 2036.36 o -6 5 0 1302.08 1923.75 108.25 o -5 5 0 7728.30 8676.38 430.78 o -4 5 0 63315.07 58547.15 3952.21 o -3 5 0 16822.50 14956.74 250.26 o -2 5 0 24296.54 24017.52 354.28 o -1 5 0 9388.77 9145.73 133.89 o 0 5 0 10355.99 10529.16 410.71 o 1 5 0 7162.46 7738.41 195.90 o 2 5 0 4847.63 5107.59 93.23 o 3 5 0 1295.02 1284.04 52.45 o 4 5 0 69607.16 67864.58 376.76 o 5 5 0 3717.92 3946.76 82.77 o 6 5 0 1001.10 1004.99 55.27 o 7 5 0 1644.23 1687.24 66.13 o 8 5 0 7272.66 7697.65 157.21 o 9 5 0 70.82 49.15 47.86 o 10 5 0 2127.62 1987.30 89.67 o 11 5 0 14793.53 14094.39 276.30 o 12 5 0 9200.61 8328.38 202.91 o -13 6 0 3847.48 4169.79 808.80 o -12 6 0 25085.38 27248.11 2638.90 o -11 6 0 823.32 786.02 109.23 o -10 6 0 10924.64 11234.79 802.65 o -9 6 0 12498.19 14384.34 690.47 o -8 6 0 24546.11 28022.12 2563.35 o -7 6 0 101.51 -7.71 117.74 o -6 6 0 778.34 790.46 97.43 o -5 6 0 18948.00 20143.94 913.99 o -4 6 0 20794.65 18310.87 1244.91 o -3 6 0 54115.97 48286.76 772.17 o -2 6 0 18.31 127.07 85.18 o -1 6 0 1695.63 1912.97 54.92 o 0 6 0 1854.10 1667.23 49.82 o 1 6 0 5681.15 5946.32 106.22 o 2 6 0 4398.02 4930.13 100.14 o 3 6 0 36093.63 35122.32 268.50 o 4 6 0 7297.14 7478.36 140.13 o 5 6 0 22018.47 21633.35 298.64 o 6 6 0 190.22 278.74 44.45 o 7 6 0 3626.83 3736.91 89.48 o 8 6 0 4947.02 5396.16 140.19 o 9 6 0 533.93 549.85 59.49 o 10 6 0 4392.06 3981.75 343.80 o 11 6 0 7866.75 7262.44 497.50 o 12 6 0 17069.52 16200.26 1140.21 o -13 7 0 4124.54 4298.67 170.66 o -12 7 0 155.26 79.18 153.25 o -11 7 0 32858.87 35627.34 5784.50 o -10 7 0 4915.32 5377.00 465.99 o -9 7 0 222.67 340.97 87.55 o -8 7 0 396.48 536.79 90.57 o -7 7 0 8990.18 10504.57 369.45 o -6 7 0 1555.27 1832.14 143.19 o -5 7 0 6889.84 6266.18 311.94 o -4 7 0 49055.82 41425.11 897.79 o -3 7 0 5503.26 5371.86 163.78 o -2 7 0 6084.16 6095.80 128.51 o -1 7 0 13.22 141.57 36.22 o 0 7 0 6583.85 6994.78 183.51 o 1 7 0 2662.57 2620.15 65.28 o 2 7 0 8237.90 8366.03 141.63 o 3 7 0 1485.35 1453.70 83.43 o 4 7 0 47949.58 47869.09 361.39 o 5 7 0 7223.90 7703.98 160.29 o 6 7 0 7350.75 7832.08 148.80 o 7 7 0 3364.87 3576.66 93.23 o 8 7 0 0.77 41.76 56.09 o 9 7 0 190.70 240.75 55.34 o 10 7 0 5718.53 5465.72 409.64 o 11 7 0 23068.51 19992.77 977.26 o -12 8 0 23860.90 26020.83 4008.42 o -11 8 0 2701.30 3048.88 310.84 o -10 8 0 11653.94 12006.83 1174.14 o -9 8 0 89.35 305.85 81.97 o -8 8 0 5485.15 6268.51 653.81 o -7 8 0 6089.05 6925.12 264.14 o -6 8 0 2597.74 2902.35 274.15 o -5 8 0 12332.51 11693.15 509.33 o -4 8 0 10412.25 9563.89 351.98 o -3 8 0 43662.59 40588.73 432.26 o -2 8 0 1862.93 1848.19 70.21 o -1 8 0 1625.13 1788.39 61.75 o 0 8 0 8954.16 9422.91 326.17 o 1 8 0 1372.05 1460.66 53.74 o 2 8 0 2478.83 2483.80 64.60 o 3 8 0 26122.32 24757.10 265.32 o 4 8 0 3047.99 3406.28 179.86 o 5 8 0 31236.00 30968.67 343.65 o 6 8 0 259.96 537.18 79.10 o 7 8 0 1533.50 1625.51 115.13 o 8 8 0 17025.44 17029.45 604.30 o 9 8 0 3511.02 3478.98 112.97 o 10 8 0 1123.02 1382.84 186.01 o 11 8 0 2276.47 2199.19 223.90 o -12 9 0 3012.33 2937.19 227.15 o -11 9 0 28138.51 28722.64 2194.62 o -10 9 0 3485.93 4013.69 396.20 o -9 9 0 599.41 821.18 93.77 o -8 9 0 7228.87 8337.59 456.46 o -7 9 0 377.98 402.50 78.29 o -6 9 0 466.86 561.96 107.35 o -5 9 0 6359.00 5800.42 150.12 o -4 9 0 53288.29 47457.86 1073.14 o -3 9 0 3698.26 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144.38 o 2 14 0 4923.66 5072.82 235.88 o 3 14 0 329.59 437.65 77.95 o 4 14 0 2037.59 1983.28 109.37 o -3 15 0 3492.39 3104.05 251.51 o -2 15 0 506.04 627.14 91.33 o -1 15 0 8623.31 8161.68 410.61 o 0 15 0 1282.11 1467.37 106.57 o 1 15 0 16389.31 15855.97 905.87 o -1 -15 1 18382.85 18080.40 491.36 o 0 -15 1 555.73 651.47 144.08 o 1 -15 1 7956.50 8556.96 291.56 o 2 -15 1 2158.27 2295.24 191.30 o 3 -15 1 3362.78 3432.90 215.10 o -4 -14 1 6960.11 7497.09 251.04 o -3 -14 1 640.93 578.43 123.43 o -2 -14 1 4245.37 4628.48 204.68 o -1 -14 1 66.76 12.07 160.78 o 0 -14 1 30711.18 32215.50 686.61 o 1 -14 1 27.51 40.25 177.96 o 2 -14 1 33.22 -14.25 159.36 o 3 -14 1 7380.85 7689.91 275.90 o 4 -14 1 731.94 892.34 143.96 o 5 -14 1 392.30 189.79 150.77 o 6 -14 1 4120.73 3654.27 234.10 o -6 -13 1 1723.27 1967.44 158.13 o -5 -13 1 1782.74 2047.40 155.93 o -4 -13 1 2332.27 2399.91 146.17 o -3 -13 1 1578.55 1506.33 136.31 o -2 -13 1 1358.67 1440.84 128.36 o -1 -13 1 22154.70 21372.46 511.24 o 0 -13 1 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