#------------------------------------------------------------------------------ #$Date: 2009-05-03 21:56:13 +0300 (Sun, 03 May 2009) $ #$Revision: 691 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2220257.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_2220257_Fobs loop_ _publ_author_name 'Schutte, Marietjie' 'Visser, Hendrik G.' 'Roodt, Andreas' _publ_section_title ; Aquatricarbonyl(3,5,7-tribromotropolonato)rhenium(I) methanol solvate ; _journal_coeditor_code KJ2103 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1610 _journal_page_last m1611 _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 109.569 _cell_angle_beta 94.285 _cell_angle_gamma 102.133 _cell_length_a 9.0900 _cell_length_b 9.3790 _cell_length_c 10.0100 _exptl_crystal_F_000 620.00 _reflns_d_resolution_high 0.7506 _[local]_cod_data_source_file kj2103Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 8fmasc2_0m in P-1' _shelx_refln_list_code 4 _shelx_F_calc_maximum 382.51 _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 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7 1 0 119.70 133.44 36.10 o 8 1 0 10309.31 10975.93 327.87 o 9 1 0 33.56 65.46 133.76 o 10 1 0 8314.61 8514.00 455.37 o 11 1 0 600.00 441.14 207.76 o -12 2 0 7474.68 7903.52 459.64 o -11 2 0 2985.44 2579.31 198.81 o -10 2 0 10035.60 10405.67 377.53 o -9 2 0 5367.96 5465.82 505.18 o -8 2 0 596.85 628.31 191.40 o -7 2 0 5535.90 5162.13 208.52 o -6 2 0 4649.23 4771.73 149.33 o -5 2 0 1916.91 1903.55 70.98 o -4 2 0 15401.29 15055.11 223.00 o -3 2 0 41.48 34.89 16.55 o -2 2 0 21673.49 20466.47 284.27 o -1 2 0 29234.12 29686.27 397.71 o 0 2 0 8042.79 8517.49 126.75 o 1 2 0 62674.76 68913.03 891.88 o 2 2 0 2950.78 3375.36 87.27 o 3 2 0 30473.79 31450.52 712.96 o 4 2 0 862.64 795.47 83.96 o 5 2 0 5392.93 5842.29 178.55 o 6 2 0 32.20 80.10 40.03 o 7 2 0 317.90 472.45 116.69 o 8 2 0 43.43 155.11 112.42 o -12 3 0 417.50 375.97 146.52 o -11 3 0 3330.31 3482.35 300.26 o -10 3 0 62.16 88.07 95.74 o -9 3 0 633.80 482.76 141.59 o -8 3 0 1.87 -1.30 70.24 o -7 3 0 794.00 804.64 65.19 o -6 3 0 274.91 315.51 58.10 o -5 3 0 2662.97 2608.79 90.74 o -4 3 0 5051.43 4684.54 141.70 o -3 3 0 7351.40 7326.68 129.51 o -2 3 0 15274.50 15297.49 227.61 o -1 3 0 2479.56 2419.30 62.90 o 0 3 0 6914.14 7307.57 120.53 o 1 3 0 19043.79 20465.92 285.42 o 2 3 0 85.44 39.75 20.54 o 3 3 0 5168.95 5221.50 98.99 o 4 3 0 4823.64 5387.89 320.89 o 5 3 0 279.95 462.49 106.73 o 6 3 0 8343.16 9295.24 425.49 o 7 3 0 4515.83 5110.10 313.07 o 8 3 0 3827.76 3692.77 291.72 o 9 3 0 9175.51 10674.16 546.44 o 10 3 0 1090.22 1142.69 246.18 o -12 4 0 2284.94 2554.78 233.13 o -11 4 0 7900.67 8191.46 365.16 o -10 4 0 497.94 384.18 120.26 o -9 4 0 11522.71 11724.71 536.48 o -8 4 0 1028.19 1036.17 122.35 o -7 4 0 2873.85 2805.09 89.43 o -6 4 0 315.51 328.35 82.98 o -5 4 0 7385.38 7390.63 179.12 o -4 4 0 841.34 933.30 136.46 o -3 4 0 29445.09 29240.94 464.73 o -2 4 0 954.69 991.18 53.67 o -1 4 0 27178.20 26999.63 382.69 o 0 4 0 4449.67 4797.50 104.77 o 1 4 0 21986.01 23219.61 359.13 o 2 4 0 23198.78 25678.49 436.48 o 3 4 0 1015.58 1190.37 54.32 o 4 4 0 8916.09 9178.36 234.07 o 5 4 0 30.09 49.81 99.61 o 6 4 0 189.45 37.00 123.80 o 7 4 0 80.19 -8.54 133.76 o 8 4 0 542.44 495.21 182.15 o 9 4 0 1460.55 1615.14 267.53 o -11 5 0 695.00 855.71 195.67 o -10 5 0 1398.67 1227.87 162.40 o -9 5 0 18.93 49.04 89.74 o -8 5 0 5.78 -70.29 70.29 o -7 5 0 2181.97 2133.88 157.13 o -6 5 0 5668.43 5660.87 191.51 o -5 5 0 8681.12 8305.02 240.20 o -4 5 0 15041.27 14410.72 437.47 o -3 5 0 28025.54 28068.79 583.62 o -2 5 0 5225.98 5404.79 145.96 o -1 5 0 27152.76 26667.20 422.98 o 0 5 0 3551.21 3466.22 94.08 o 1 5 0 13290.24 14498.51 248.88 o 2 5 0 5863.16 6479.45 151.91 o 3 5 0 384.22 387.22 83.55 o 4 5 0 874.42 993.74 58.56 o 5 5 0 7435.18 7813.87 418.37 o 6 5 0 229.71 150.84 143.73 o 7 5 0 14739.89 14766.79 681.63 o 8 5 0 1240.54 1165.46 241.92 o 9 5 0 6229.36 5855.77 452.52 o -11 6 0 1448.86 1458.12 193.16 o -10 6 0 4243.31 4382.42 275.90 o -9 6 0 50.70 47.09 102.07 o -8 6 0 7736.40 7434.12 324.04 o -7 6 0 1184.11 1211.99 111.84 o -6 6 0 1274.34 1419.13 138.13 o -5 6 0 1804.19 1813.81 278.26 o -4 6 0 3735.09 3753.56 246.90 o -3 6 0 742.02 687.56 74.95 o -2 6 0 7758.97 7909.88 238.05 o -1 6 0 148.85 52.34 38.57 o 0 6 0 15695.34 15232.06 300.66 o 1 6 0 2116.58 2243.00 82.02 o 2 6 0 12335.67 13287.59 270.02 o 3 6 0 1529.63 1688.93 133.71 o 4 6 0 36.19 12.81 120.96 o 5 6 0 10.87 -17.08 138.03 o 6 6 0 31.85 200.65 172.19 o 7 6 0 771.28 747.09 234.80 o 8 6 0 723.12 789.78 240.49 o -11 7 0 2710.58 2412.03 337.26 o -10 7 0 755.39 674.70 162.02 o -9 7 0 23.41 -10.71 111.00 o -8 7 0 1.77 -41.32 92.66 o -7 7 0 1361.48 1333.72 123.53 o -6 7 0 1573.23 1443.86 122.64 o -5 7 0 15379.78 15719.90 405.92 o -4 7 0 8567.69 9102.12 346.42 o -3 7 0 11315.06 11200.91 304.27 o -2 7 0 23113.47 23329.81 521.10 o -1 7 0 5888.71 5942.68 174.20 o 0 7 0 28533.45 28203.09 603.43 o 1 7 0 1039.99 849.47 126.11 o 2 7 0 9599.37 10074.38 319.71 o 3 7 0 614.96 707.25 165.07 o 4 7 0 107.91 11.38 138.03 o 5 7 0 362.18 293.14 172.19 o 6 7 0 5538.97 5270.91 398.45 o 7 7 0 328.04 266.11 206.34 o -10 8 0 1315.32 1329.03 202.74 o -9 8 0 277.28 117.13 130.51 o -8 8 0 138.44 191.85 117.66 o -7 8 0 1711.47 1710.59 181.90 o -6 8 0 5374.06 5268.35 226.30 o -5 8 0 29.73 8.36 70.91 o -4 8 0 4448.76 4507.83 248.59 o -3 8 0 739.26 861.87 101.45 o -2 8 0 2139.00 2396.87 213.10 o -1 8 0 1800.19 1705.73 251.17 o 0 8 0 131.06 81.95 77.92 o 1 8 0 697.89 681.63 169.34 o 2 8 0 27.20 109.57 139.46 o 3 8 0 8.60 -42.69 130.92 o 4 8 0 113.94 108.15 153.69 o 5 8 0 589.17 695.86 224.84 o 6 8 0 1502.11 1793.02 280.34 o -9 9 0 234.84 142.91 153.69 o -8 9 0 79.50 35.09 172.90 o -7 9 0 125.41 18.65 109.87 o -6 9 0 3441.70 3537.35 272.76 o -5 9 0 986.60 915.67 126.72 o -4 9 0 12020.99 12381.55 446.12 o -3 9 0 2316.61 2133.12 263.26 o -2 9 0 17177.78 17454.90 791.21 o -1 9 0 8214.21 8617.88 489.52 o 0 9 0 4756.83 4844.00 365.72 o 1 9 0 9784.64 9420.47 530.79 o 2 9 0 62.76 -55.50 159.38 o 3 9 0 9007.12 9016.33 530.79 o 4 9 0 864.45 892.24 216.30 o 5 9 0 134.24 -1.42 180.72 o -8 10 0 706.55 869.47 241.92 o -7 10 0 480.96 439.72 206.34 o -6 10 0 298.19 549.29 194.96 o -5 10 0 2939.61 2959.64 229.36 o -4 10 0 1950.05 1549.57 180.87 o -3 10 0 7529.92 7783.05 376.39 o -2 10 0 1858.43 1407.38 260.41 o -1 10 0 3167.49 3244.51 338.68 o 0 10 0 611.66 498.06 204.92 o 1 10 0 434.37 371.41 199.22 o 2 10 0 2.26 -32.73 177.88 o 3 10 0 16.30 -166.49 190.69 o -6 11 0 815.03 694.44 243.34 o -5 11 0 4183.11 3470.70 334.41 o -4 11 0 1811.34 1174.00 283.18 o -3 11 0 12225.34 12447.25 694.44 o -2 11 0 1476.88 712.94 267.53 o -1 11 0 12202.35 12300.68 697.29 o 0 11 0 820.74 764.17 257.57 o 1 11 0 3108.26 2639.72 355.76 o 3 -12 1 364.56 428.33 249.03 o -2 -11 1 2581.14 3309.97 369.99 o -1 -11 1 3135.33 2153.05 307.37 o 0 -11 1 486.94 385.64 216.30 o 1 -11 1 456.65 540.75 224.84 o 2 -11 1 125.57 126.65 202.07 o 3 -11 1 718.27 862.36 249.03 o 4 -11 1 3048.54 2673.88 341.53 o 5 -11 1 1768.63 1409.09 193.69 o 6 -11 1 3811.60 3522.00 362.87 o 7 -11 1 2899.56 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