#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/77/2217713.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_2217713_Fobs loop_ _publ_author_name 'Ruth, Kai' 'Morawitz, Thorsten' 'Lerner, Hans-Wolfram' 'Bolte, Michael' _publ_section_title ; \m-Hydroxido-bis[(2,2'-bipyridine)tricarbonylrhenium(I)] perrhenate ; _journal_coeditor_code AT2546 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m496 _journal_volume 64 _journal_year 2008 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 96.488 _cell_angle_beta 94.768 _cell_angle_gamma 104.038 _cell_length_a 9.0304 _cell_length_b 11.0506 _cell_length_c 15.5152 _exptl_crystal_F_000 1028.00 _reflns_d_resolution_high 0.8208 _[local]_cod_data_source_file at2546Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' wa735 in P-1' _shelx_refln_list_code 4 _shelx_F_calc_maximum 463.79 _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 2 0 0 12825.20 11428.78 664.90 o 3 0 0 24798.76 16715.44 721.87 o 4 0 0 5.62 1104.01 94.79 o 5 0 0 16247.42 18457.46 1457.99 o 6 0 0 7856.27 9731.50 135.77 o 7 0 0 3633.87 3035.88 174.01 o 8 0 0 3.21 31.72 69.32 o 9 0 0 1015.11 1203.84 82.78 o 10 0 0 945.11 987.92 84.09 o -10 1 0 40.31 23.98 57.86 o -9 1 0 6145.28 4984.07 474.62 o -8 1 0 1321.82 1667.31 92.37 o -7 1 0 14237.23 14854.49 257.50 o -6 1 0 412.77 484.53 69.23 o -5 1 0 911.24 542.80 85.71 o -4 1 0 63708.89 57916.55 3135.38 o -3 1 0 7072.42 13171.91 472.97 o -2 1 0 274.38 459.53 109.71 o 2 1 0 5128.95 10026.34 662.41 o 3 1 0 53631.51 42930.66 2936.09 o 4 1 0 3628.81 2809.44 351.86 o 5 1 0 175.45 719.15 143.42 o 6 1 0 20708.39 17942.83 1201.12 o 7 1 0 1299.68 1492.79 185.99 o 8 1 0 7880.55 7691.19 267.04 o 9 1 0 6.97 75.83 64.02 o 10 1 0 99.77 272.77 63.64 o -10 2 0 386.96 415.52 73.14 o -9 2 0 561.18 879.29 145.98 o -8 2 0 2452.94 2300.84 159.10 o -7 2 0 7851.38 9504.91 654.79 o -6 2 0 5248.10 5507.29 496.99 o -5 2 0 251.71 37.60 89.43 o -4 2 0 7749.91 4834.79 579.85 o -3 2 0 7900.78 7656.72 888.31 o -2 2 0 1408.19 953.85 134.29 o -1 2 0 139352.00 212599.38 7564.69 o 0 2 0 1403.43 3684.22 593.83 o 1 2 0 2049.22 1589.86 122.11 o 2 2 0 41086.40 42310.82 1604.69 o 3 2 0 162.73 120.57 96.24 o 4 2 0 15062.30 16398.00 529.01 o 5 2 0 5056.77 6316.33 476.57 o 6 2 0 3612.10 3096.82 260.79 o 7 2 0 278.19 429.73 76.82 o 8 2 0 1411.15 1106.25 64.35 o 9 2 0 601.29 888.10 74.76 o 10 2 0 1405.01 1650.45 290.88 o -10 3 0 6142.42 5809.58 809.05 o -9 3 0 1142.03 1076.00 79.34 o -8 3 0 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320.65 o 4 4 0 2823.04 3028.54 269.46 o 5 4 0 2231.58 1712.38 140.80 o 6 4 0 1195.66 1271.05 90.83 o 7 4 0 2577.11 2275.49 203.75 o 8 4 0 1076.68 1184.86 117.78 o 9 4 0 1397.45 1206.88 89.18 o -10 5 0 712.97 806.12 170.46 o -9 5 0 1368.69 1645.49 182.06 o -8 5 0 844.56 913.47 80.52 o -7 5 0 49.02 67.32 83.46 o -6 5 0 35239.69 35209.00 2069.05 o -5 5 0 12093.99 15515.06 2046.93 o -4 5 0 643.19 926.53 107.27 o -3 5 0 7118.39 4982.95 177.26 o -2 5 0 1000.59 3203.54 118.46 o -1 5 0 3.31 86.67 88.72 o 0 5 0 14210.76 21262.19 1409.00 o 1 5 0 27185.56 24185.53 2697.65 o 2 5 0 3361.46 2374.64 116.37 o 3 5 0 1335.22 1966.68 186.34 o 4 5 0 23195.23 21371.00 1777.04 o 5 5 0 1626.22 1503.88 175.51 o 6 5 0 3359.19 3706.95 298.85 o 7 5 0 157.36 217.79 67.49 o 8 5 0 155.32 453.39 65.19 o -10 6 0 801.41 829.16 200.96 o -9 6 0 4852.98 4330.16 868.10 o -8 6 0 3273.44 3349.26 362.62 o -7 6 0 568.61 511.98 87.85 o -6 6 0 5.53 265.04 89.99 o -5 6 0 7905.72 9479.30 1074.91 o -4 6 0 460.08 1244.47 110.90 o 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405.26 98.96 o -7 8 0 175.31 138.34 80.96 o -6 8 0 6219.20 7918.78 719.45 o -5 8 0 492.95 790.56 99.18 o -4 8 0 20225.48 21126.72 796.81 o -3 8 0 31.28 236.32 102.25 o -2 8 0 16.84 530.70 105.45 o -1 8 0 31675.88 33798.22 1421.25 o 0 8 0 1011.63 1545.93 248.37 o 1 8 0 2220.00 2588.53 202.96 o 2 8 0 17.68 174.10 87.93 o 3 8 0 589.88 627.49 93.14 o 4 8 0 766.05 856.01 129.12 o 5 8 0 2704.49 1957.13 167.46 o 6 8 0 1433.25 1397.97 128.22 o -9 9 0 655.44 781.22 117.80 o -8 9 0 7697.83 8873.26 1301.11 o -7 9 0 2869.83 3031.90 211.89 o -6 9 0 2.69 223.74 97.94 o -5 9 0 5162.35 6102.61 131.70 o -4 9 0 3863.87 4613.61 120.45 o -3 9 0 251.42 565.76 99.81 o -2 9 0 1838.29 2231.92 150.70 o -1 9 0 8570.52 8700.05 243.77 o 0 9 0 91.50 130.69 81.35 o 1 9 0 1505.38 1868.37 89.68 o 2 9 0 10377.93 11165.20 1088.16 o 3 9 0 232.41 316.46 74.27 o 4 9 0 837.72 867.18 139.84 o 5 9 0 658.94 697.00 121.44 o -9 10 0 272.98 267.61 64.35 o -8 10 0 805.91 661.41 137.14 o -7 10 0 2404.69 2674.00 506.35 o -6 10 0 95.46 135.72 95.47 o -5 10 0 9128.06 10370.02 406.38 o -4 10 0 64.20 194.48 87.22 o -3 10 0 8.35 220.53 76.52 o -2 10 0 16002.04 17535.10 1210.83 o -1 10 0 587.58 702.10 79.64 o 0 10 0 1639.40 1839.48 86.75 o 1 10 0 48.03 86.83 63.91 o 2 10 0 202.89 345.03 65.75 o 3 10 0 714.29 589.80 72.18 o 4 10 0 1605.50 1063.85 174.26 o -8 11 0 755.96 575.04 150.93 o -7 11 0 171.68 250.93 101.93 o -6 11 0 4103.47 5591.19 254.46 o -5 11 0 2780.20 2735.88 116.78 o -4 11 0 99.72 290.04 129.08 o -3 11 0 181.24 305.40 78.05 o -2 11 0 2344.93 2389.06 146.25 o -1 11 0 322.73 438.30 78.95 o 0 11 0 2801.05 2269.91 222.78 o 1 11 0 5916.46 6233.98 419.32 o 2 11 0 63.72 153.01 63.34 o 3 11 0 177.08 264.97 64.72 o -7 12 0 15.05 12.67 115.08 o -6 12 0 2473.51 3003.46 291.05 o -5 12 0 24.16 129.13 85.67 o -4 12 0 62.64 217.57 94.09 o -3 12 0 6910.99 7170.42 651.89 o -2 12 0 597.30 460.88 89.08 o -1 12 0 108.27 318.11 70.37 o 0 12 0 340.67 571.19 112.95 o 1 12 0 15.57 94.43 57.12 o 2 12 0 291.56 341.74 131.77 o -5 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