#------------------------------------------------------------------------------ #$Date: 2016-04-02 21:16:52 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180775 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/06/2010649.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_2010649_Fobs loop_ _publ_author_name 'Fl\"orke, Ulrich' 'Egold, Hans' 'Schwarze, Detlev' _publ_section_title ; Sulfido-bridged rhenium--carbonyl complexes with planar and folded Re~2~S~2~ cores ; _journal_issue 2 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 184 _journal_page_last 186 _journal_volume 56 _journal_year 2000 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 107.660 _cell_angle_gamma 90.000 _cell_length_a 9.7310 _cell_length_b 9.6380 _cell_length_c 13.7720 _exptl_crystal_F_000 816.00 _reflns_d_resolution_high 0.7697 _cod_data_source_file na1446Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' C22 H14 O10 Re2 S2 in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 331.29 _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+1/2, -z+1/2' '-x, -y, -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 35365.95 38368.82 140.17 o 4 0 0 512.90 588.88 31.72 o 6 0 0 9393.39 9514.99 129.69 o 8 0 0 25377.88 25697.98 254.53 o 10 0 0 9108.93 9183.79 184.38 o 12 0 0 275.83 181.18 69.33 o 1 1 0 6876.97 7076.69 151.08 o 2 1 0 23866.30 25043.72 263.51 o 3 1 0 4771.33 5136.64 98.61 o 4 1 0 26239.46 26546.35 150.12 o 5 1 0 72.58 144.41 42.66 o 6 1 0 10213.16 10396.96 95.85 o 7 1 0 252.05 260.86 28.33 o 8 1 0 21.49 83.59 30.14 o 9 1 0 3004.83 3091.37 240.74 o 10 1 0 5949.21 5862.09 108.58 o 11 1 0 503.03 562.49 83.42 o 12 1 0 6138.05 5795.87 130.44 o 0 2 0 38129.43 39711.74 138.46 o 1 2 0 6824.77 6876.84 144.90 o 2 2 0 18189.96 17172.42 123.65 o 3 2 0 37388.79 37924.55 202.24 o 4 2 0 3165.32 3403.23 70.01 o 5 2 0 25603.76 26369.09 206.33 o 6 2 0 11752.70 11970.26 154.84 o 7 2 0 1578.19 1799.31 85.86 o 8 2 0 7404.13 7487.61 152.51 o 9 2 0 1781.99 1671.48 90.00 o 10 2 0 1064.91 1013.45 86.85 o 11 2 0 3653.66 3421.67 164.11 o 1 3 0 49408.80 51264.94 775.87 o 2 3 0 3528.10 3046.48 66.53 o 3 3 0 11506.10 11158.51 125.31 o 4 3 0 8162.20 8307.26 121.53 o 5 3 0 5427.44 5565.98 106.69 o 6 3 0 721.51 781.94 58.99 o 7 3 0 24181.18 23639.94 246.56 o 8 3 0 363.54 383.74 56.15 o 9 3 0 13086.37 13218.43 218.52 o 10 3 0 544.62 566.45 96.01 o 11 3 0 384.07 376.31 77.04 o 0 4 0 3600.79 3808.49 63.23 o 1 4 0 8256.97 8193.05 150.63 o 2 4 0 435.61 492.02 39.27 o 3 4 0 39163.16 33750.95 253.63 o 4 4 0 10.92 61.33 28.59 o 5 4 0 19054.47 18818.55 206.19 o 6 4 0 144.64 136.44 42.07 o 7 4 0 2397.02 2383.22 98.06 o 8 4 0 162.03 227.25 49.92 o 9 4 0 1910.20 1786.72 97.86 o 10 4 0 192.20 144.44 68.74 o 11 4 0 6862.32 6233.36 195.84 o 1 5 0 26315.40 25233.06 133.80 o 2 5 0 8452.71 8687.83 142.86 o 3 5 0 5552.37 5085.84 119.95 o 4 5 0 9256.20 8541.10 148.29 o 5 5 0 2762.07 2624.00 99.74 o 6 5 0 2109.70 2093.37 91.82 o 7 5 0 8856.83 8434.92 173.31 o 8 5 0 47.43 112.43 60.59 o 9 5 0 8590.80 8003.55 194.58 o 10 5 0 773.86 892.06 106.10 o 11 5 0 752.51 745.34 96.91 o 0 6 0 14498.05 13274.14 148.41 o 1 6 0 1669.38 1688.80 43.12 o 2 6 0 9882.40 9708.66 161.08 o 3 6 0 11777.38 11550.15 192.31 o 4 6 0 242.36 248.90 52.89 o 5 6 0 17127.84 15811.93 239.76 o 6 6 0 6477.93 6053.87 154.35 o 7 6 0 1408.15 1273.86 90.28 o 8 6 0 6149.42 5894.86 168.96 o 9 6 0 2647.68 2556.56 131.11 o 10 6 0 2082.93 1797.32 154.35 o 1 7 0 2470.04 2342.17 55.23 o 2 7 0 5818.22 5912.64 139.21 o 3 7 0 2463.11 2268.75 105.94 o 4 7 0 19436.57 17530.45 261.78 o 5 7 0 325.74 350.84 63.41 o 6 7 0 10225.84 9684.43 212.88 o 7 7 0 981.29 990.60 92.92 o 8 7 0 701.19 630.80 92.91 o 9 7 0 372.18 416.31 89.34 o 0 8 0 17357.29 16555.08 197.84 o 1 8 0 16.73 -15.06 25.89 o 2 8 0 9346.04 9603.05 184.15 o 3 8 0 52.62 26.22 56.88 o 4 8 0 0.59 55.70 54.36 o 5 8 0 933.48 996.97 99.45 o 6 8 0 8353.81 8325.50 210.21 o 7 8 0 45.82 10.52 61.18 o 8 8 0 8674.04 8033.02 229.94 o 9 8 0 322.36 284.89 124.30 o 1 9 0 1860.37 1940.84 61.07 o 2 9 0 11618.58 11733.15 217.23 o 3 9 0 10.26 28.14 57.62 o 4 9 0 8708.45 9144.13 223.81 o 5 9 0 535.26 568.23 105.50 o 6 9 0 4246.08 4098.31 200.98 o 7 9 0 1912.08 1942.96 142.92 o 8 9 0 169.41 300.58 90.37 o 0 10 0 3154.90 2994.64 117.22 o 1 10 0 2130.47 2016.38 94.39 o 2 10 0 1558.50 1593.82 104.37 o 3 10 0 6696.98 6971.49 202.73 o 4 10 0 0.89 11.55 75.69 o 5 10 0 2225.78 2252.47 146.06 o 6 10 0 2323.70 2194.51 161.19 o 7 10 0 459.09 465.52 98.08 o 1 11 0 5834.80 5943.04 243.84 o 2 11 0 136.84 122.21 66.37 o 3 11 0 1762.01 1906.37 135.80 o 4 11 0 1123.74 1210.40 128.94 o 5 11 0 1218.90 1339.67 141.54 o 0 12 0 4.30 -68.58 68.58 o 1 12 0 544.32 559.93 62.65 o 2 12 0 99.48 206.50 75.70 o 3 12 0 5401.67 5752.39 221.39 o -11 0 1 5932.02 5857.86 169.64 o -9 0 1 15716.71 15591.87 219.83 o -7 0 1 11304.81 11488.74 160.37 o -5 0 1 3813.86 3984.82 79.55 o -3 0 1 30476.29 31670.15 163.64 o -1 0 1 90037.98 85006.61 1739.27 o 1 0 1 60658.68 67748.81 1470.27 o 3 0 1 2858.41 2953.36 50.57 o 5 0 1 12659.15 12802.37 134.10 o 7 0 1 20502.54 21084.48 215.79 o 9 0 1 9903.96 9755.95 181.24 o 11 0 1 1332.56 1366.89 101.23 o -12 1 1 8.00 58.56 64.61 o -11 1 1 5686.21 5650.93 115.63 o -10 1 1 2691.25 2583.59 79.07 o -9 1 1 2403.90 2292.74 68.94 o -8 1 1 2583.87 2585.89 88.50 o -7 1 1 4850.35 4976.24 75.72 o -6 1 1 197.19 249.45 56.89 o -5 1 1 30975.48 30942.71 215.21 o -4 1 1 864.73 933.53 29.21 o -3 1 1 29948.99 30955.52 749.36 o -2 1 1 9382.01 9236.84 734.44 o -1 1 1 677.49 869.67 26.72 o 0 1 1 26584.38 27254.02 422.81 o 1 1 1 27611.22 28919.51 125.15 o 2 1 1 219.15 211.10 11.05 o 3 1 1 31463.34 32324.32 115.97 o 4 1 1 6309.57 6851.53 63.28 o 5 1 1 28820.23 29800.38 144.75 o 6 1 1 3957.69 4023.21 65.22 o 7 1 1 50.68 45.53 28.28 o 8 1 1 2367.85 2299.69 81.07 o 9 1 1 4644.04 4618.67 111.38 o 10 1 1 1652.04 1610.41 71.54 o 11 1 1 8719.92 8884.70 145.25 o -12 2 1 2101.29 1794.32 127.95 o -11 2 1 889.13 800.23 89.06 o -10 2 1 2391.81 2123.05 110.34 o -9 2 1 3921.60 3620.43 118.61 o -8 2 1 285.21 234.38 45.78 o -7 2 1 14813.02 14308.36 185.70 o -6 2 1 13294.35 13010.43 163.29 o -5 2 1 147.75 185.78 33.78 o -4 2 1 23065.22 22206.97 178.75 o -3 2 1 37101.84 33692.24 203.70 o -2 2 1 15229.78 14597.78 122.83 o -1 2 1 20242.08 21198.63 83.54 o 0 2 1 23.91 34.63 9.78 o 1 2 1 21631.47 22285.07 81.01 o 2 2 1 24975.59 26116.23 142.76 o 3 2 1 544.14 572.61 35.43 o 4 2 1 16815.04 17153.87 148.24 o 5 2 1 7500.36 7624.32 112.56 o 6 2 1 6855.26 7213.30 126.40 o 7 2 1 23202.32 23421.61 233.06 o 8 2 1 151.06 129.62 55.85 o 9 2 1 5400.03 5515.29 143.36 o 10 2 1 5998.08 5680.27 162.38 o 11 2 1 45.28 106.06 68.88 o -11 3 1 1146.82 925.26 95.74 o -10 3 1 4482.56 4121.71 144.90 o -9 3 1 396.39 405.96 67.12 o -8 3 1 18888.04 17973.62 239.81 o -7 3 1 833.14 788.93 60.17 o -6 3 1 15772.10 15435.70 189.13 o -5 3 1 2707.01 2506.20 75.13 o -4 3 1 3105.60 2857.46 72.96 o -3 3 1 4059.45 3656.19 77.69 o -2 3 1 42538.15 42769.21 248.10 o -1 3 1 5504.82 5633.13 79.62 o 0 3 1 22988.31 22465.58 431.68 o 1 3 1 622.74 601.00 57.82 o 2 3 1 15982.90 15796.11 133.00 o 3 3 1 3525.41 3411.57 70.33 o 4 3 1 1820.44 1994.82 61.58 o 5 3 1 3515.22 3289.59 83.93 o 6 3 1 21064.26 21145.55 215.56 o 7 3 1 37.45 23.40 39.85 o 8 3 1 15804.64 15922.23 222.10 o 9 3 1 110.99 150.36 67.85 o 10 3 1 1733.17 1764.96 123.64 o 11 3 1 1218.69 1397.78 125.68 o -11 4 1 0.39 14.81 72.44 o -10 4 1 2965.90 2893.88 130.99 o -9 4 1 169.91 214.07 55.41 o -8 4 1 2378.43 2200.04 101.16 o -7 4 1 290.43 294.53 51.85 o -6 4 1 14577.68 13518.87 196.17 o -5 4 1 566.66 624.79 49.35 o -4 4 1 29515.48 27880.29 241.59 o -3 4 1 347.64 372.23 38.08 o -2 4 1 9890.61 9917.41 136.87 o -1 4 1 3.44 25.88 13.75 o 0 4 1 418.40 400.14 43.35 o 1 4 1 265.51 311.48 19.52 o 2 4 1 50900.43 39990.82 263.85 o 3 4 1 3377.86 3513.85 82.77 o 4 4 1 33675.29 33611.39 251.38 o 5 4 1 6.19 48.59 40.00 o 6 4 1 2974.72 3223.45 95.14 o 7 4 1 76.67 86.22 48.44 o 8 4 1 355.16 341.80 68.30 o 9 4 1 24.64 46.66 58.07 o 10 4 1 7538.80 7578.98 193.70 o 11 4 1 37.54 11.55 80.44 o -11 5 1 1931.03 1757.43 130.76 o -10 5 1 6350.89 5922.62 196.12 o -9 5 1 12.59 74.06 56.29 o -8 5 1 13560.90 12364.31 223.69 o -7 5 1 1512.54 1375.13 84.95 o -6 5 1 3707.12 3264.90 115.08 o -5 5 1 4094.62 3961.85 121.97 o -4 5 1 160.51 169.18 52.59 o -3 5 1 3922.90 4166.78 104.93 o -2 5 1 23512.77 24460.13 231.07 o -1 5 1 4683.67 4719.23 59.78 o 0 5 1 41988.51 40811.91 322.13 o 1 5 1 7183.93 7043.87 205.67 o 2 5 1 11665.94 11464.90 165.09 o 3 5 1 16383.01 14054.77 178.05 o 4 5 1 4080.41 3792.32 108.02 o 5 5 1 121.71 96.29 46.52 o 6 5 1 13353.03 13197.70 197.16 o 7 5 1 457.76 540.52 74.23 o 8 5 1 10044.62 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