#------------------------------------------------------------------------------ #$Date: 2012-01-03 14:54:16 +0200 (Tue, 03 Jan 2012) $ #$Revision: 31968 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/24/2232413.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_2232413_Fobs loop_ _publ_author_name 'Visser, Hendrik G.' 'Roodt, Andreas' 'Volmink, Amanda-lee' 'Kemp, Gerdus' _publ_section_title ; fac-Tricarbonyl(pyridine-\kN)(1,1,1-trifluoroacetylacetonato-\k^2^O,O')rhenium(I) ; _journal_coeditor_code NG5257 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1631 _journal_volume 67 _journal_year 2011 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 103.271 _cell_angle_gamma 90.000 _cell_length_a 15.5610 _cell_length_b 6.9820 _cell_length_c 14.0820 _exptl_crystal_F_000 944.00 _reflns_d_resolution_high 0.7570 _[local]_cod_data_source_file ng5257Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 11Tav2_0ma in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 384.54 _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+1/2, -z+1/2' '-x, -y, -z' 'x, -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 55975.04 50293.44 1153.04 o 3 0 0 37488.14 30441.99 677.61 o 4 0 0 4075.88 3513.98 82.26 o 5 0 0 16263.65 15371.62 261.11 o 6 0 0 143.12 195.91 39.29 o 7 0 0 48991.78 45020.12 852.80 o 8 0 0 1405.67 1669.02 87.43 o 9 0 0 10151.22 10534.79 252.55 o 10 0 0 15039.30 14846.48 378.26 o 11 0 0 15206.93 15752.12 356.51 o 12 0 0 20173.74 19747.79 434.89 o 13 0 0 719.42 631.76 127.27 o 14 0 0 18207.51 22039.04 1163.75 o 15 0 0 2545.62 3074.85 677.52 o 16 0 0 8174.93 9388.68 416.48 o 17 0 0 8184.76 9191.53 420.58 o 18 0 0 5848.13 6829.12 1264.35 o 19 0 0 8377.62 9411.60 450.78 o 20 0 0 83.68 33.36 143.52 o 1 1 0 100279.39 108020.56 1086.81 o 2 1 0 13466.22 13500.25 140.86 o 3 1 0 51943.36 52126.82 570.04 o 4 1 0 26641.71 27927.10 316.67 o 5 1 0 3739.59 3505.44 66.30 o 6 1 0 44874.41 43789.31 622.42 o 7 1 0 2.40 -19.00 24.67 o 8 1 0 39982.59 36063.07 915.41 o 9 1 0 7018.01 5763.15 170.41 o 10 1 0 18361.49 16703.08 403.17 o 11 1 0 17291.31 16509.95 292.61 o 12 1 0 1855.41 1718.77 89.02 o 13 1 0 17486.63 18782.72 454.25 o 14 1 0 63.83 132.61 66.98 o 15 1 0 12745.61 13887.32 418.65 o 16 1 0 4376.90 4719.32 209.94 o 17 1 0 7793.09 8857.43 292.99 o 18 1 0 9132.57 10414.56 330.19 o 19 1 0 1185.46 1256.49 138.45 o 0 2 0 13973.05 13815.32 268.87 o 1 2 0 2498.47 2783.81 38.80 o 2 2 0 40484.58 42249.35 471.97 o 3 2 0 23802.02 25496.99 288.00 o 4 2 0 7352.77 7864.54 105.79 o 5 2 0 78703.91 79180.45 912.62 o 6 2 0 5678.65 5746.92 102.77 o 7 2 0 36494.91 36602.83 530.36 o 8 2 0 1668.88 1621.70 69.63 o 9 2 0 25937.96 24848.36 662.23 o 10 2 0 17127.52 16435.96 399.11 o 11 2 0 6838.72 6207.34 309.93 o 12 2 0 14378.52 13526.40 278.91 o 13 2 0 1371.76 1371.51 161.62 o 14 2 0 12355.74 12585.01 618.43 o 15 2 0 1726.80 2182.68 219.78 o 16 2 0 10776.16 11800.20 346.20 o 17 2 0 5647.41 6124.05 260.92 o 18 2 0 1429.06 1334.09 137.25 o 19 2 0 3840.55 4729.35 241.49 o 1 3 0 12111.64 12461.92 156.89 o 2 3 0 7303.53 7349.33 105.11 o 3 3 0 21688.41 23344.00 298.23 o 4 3 0 26761.85 27603.10 334.48 o 5 3 0 15272.57 16294.28 219.53 o 6 3 0 35000.82 35530.61 478.07 o 7 3 0 2548.56 2521.40 65.87 o 8 3 0 32395.42 31907.48 471.60 o 9 3 0 9652.09 9954.76 177.67 o 10 3 0 7367.79 7193.35 240.61 o 11 3 0 11624.20 11723.41 420.73 o 12 3 0 1436.85 1462.78 86.63 o 13 3 0 12780.29 12102.77 533.95 o 14 3 0 24.72 68.87 74.91 o 15 3 0 7978.30 8462.52 323.62 o 16 3 0 780.56 928.77 117.20 o 17 3 0 2497.61 2588.69 204.65 o 18 3 0 2529.42 2842.36 223.63 o 0 4 0 14708.79 14786.98 265.95 o 1 4 0 842.73 906.80 30.74 o 2 4 0 14523.69 14504.89 185.74 o 3 4 0 4441.97 4647.29 75.91 o 4 4 0 4532.47 5059.63 81.49 o 5 4 0 21166.12 21749.90 329.34 o 6 4 0 2609.64 2630.90 71.78 o 7 4 0 13937.13 13784.82 229.30 o 8 4 0 309.63 307.34 32.41 o 9 4 0 9452.08 9299.68 192.65 o 10 4 0 6669.14 6597.71 158.15 o 11 4 0 4769.64 4759.90 169.62 o 12 4 0 14251.04 14315.07 657.05 o 13 4 0 9.14 -13.34 68.64 o 14 4 0 6853.49 6047.49 498.46 o 15 4 0 1139.67 1120.43 146.39 o 16 4 0 2725.07 2763.71 255.01 o 17 4 0 1110.18 954.41 185.92 o 18 4 0 476.31 353.01 121.22 o 1 5 0 9970.12 10226.44 135.94 o 2 5 0 4442.94 4450.14 77.31 o 3 5 0 7367.43 7299.51 110.79 o 4 5 0 4938.82 5184.80 87.92 o 5 5 0 1548.02 1650.77 70.54 o 6 5 0 6027.43 6081.56 125.70 o 7 5 0 242.94 295.62 36.58 o 8 5 0 6553.76 6642.83 139.38 o 9 5 0 824.98 829.73 57.07 o 10 5 0 2424.46 2538.08 102.41 o 11 5 0 4219.72 4019.67 144.97 o 12 5 0 184.77 112.77 83.80 o 13 5 0 5085.31 5093.67 714.10 o 14 5 0 381.94 253.31 131.39 o 15 5 0 2470.31 2313.98 233.48 o 16 5 0 1296.33 1238.59 240.07 o 0 6 0 12515.12 12678.88 408.41 o 1 6 0 48.60 100.07 29.87 o 2 6 0 3191.68 3212.56 88.13 o 3 6 0 1962.86 2077.15 75.10 o 4 6 0 1520.33 1644.78 63.21 o 5 6 0 2721.23 2772.62 87.48 o 6 6 0 7.00 -4.74 31.13 o 7 6 0 1279.99 1341.48 70.48 o 8 6 0 166.45 149.43 41.19 o 9 6 0 320.41 276.78 49.77 o 10 6 0 1033.61 995.90 72.85 o 11 6 0 973.94 979.24 86.21 o 12 6 0 1797.03 1731.47 261.56 o 13 6 0 8.10 -25.99 87.19 o 14 6 0 875.33 811.06 158.48 o 15 6 0 538.10 255.45 120.50 o 1 7 0 574.65 616.58 49.56 o 2 7 0 4.24 37.42 32.82 o 3 7 0 1349.10 1203.93 59.81 o 4 7 0 75.32 44.69 31.57 o 5 7 0 27.00 20.97 36.48 o 6 7 0 632.19 570.60 55.06 o 7 7 0 540.26 531.97 57.15 o 8 7 0 293.74 249.79 49.79 o 9 7 0 165.05 175.86 59.81 o 10 7 0 255.83 244.53 61.24 o 11 7 0 116.32 107.59 86.11 o 12 7 0 157.94 150.29 94.75 o 13 7 0 360.28 345.17 111.38 o 0 8 0 227.28 254.05 63.90 o 1 8 0 66.32 99.42 40.79 o 2 8 0 2.30 8.23 38.57 o 3 8 0 9.18 48.03 38.81 o 4 8 0 137.00 193.93 46.75 o 5 8 0 238.14 144.62 46.15 o 6 8 0 201.78 151.99 46.30 o 7 8 0 39.47 35.61 45.11 o 8 8 0 40.18 59.89 52.06 o 9 8 0 2.03 -6.76 60.25 o 1 9 0 651.23 736.13 71.32 o 2 9 0 14.68 17.05 44.64 o 3 9 0 306.92 302.12 55.64 o 4 9 0 25.23 -0.73 47.36 o -20 1 1 330.66 330.80 114.67 o -19 1 1 175.66 242.27 103.81 o -18 1 1 21.01 132.40 92.45 o -17 1 1 291.68 198.77 91.04 o -16 1 1 122.92 123.65 80.93 o -15 1 1 1532.14 1661.79 131.93 o -14 1 1 11.00 49.57 65.73 o -13 1 1 3818.48 4265.12 201.74 o -12 1 1 677.48 627.08 61.51 o -11 1 1 465.97 461.24 48.51 o -10 1 1 23.59 -3.70 32.87 o -9 1 1 7.65 34.22 30.26 o -8 1 1 25.33 8.44 27.07 o -7 1 1 1420.42 1372.43 55.34 o -6 1 1 787.55 818.87 40.03 o -5 1 1 12895.93 13038.59 170.15 o -4 1 1 4970.96 4959.26 71.33 o -3 1 1 824.70 846.46 28.14 o -2 1 1 5.07 26.54 9.12 o -1 1 1 2283.60 1735.94 33.31 o 0 1 1 518.98 234.93 15.36 o 1 1 1 1107.45 1342.33 21.72 o 2 1 1 11201.37 11271.59 125.49 o 3 1 1 10461.44 10187.84 118.60 o 4 1 1 1816.75 1586.51 42.65 o 5 1 1 4150.99 4745.02 88.42 o 6 1 1 6598.64 6495.61 122.79 o 7 1 1 28.10 8.63 18.63 o 8 1 1 1160.77 1076.83 54.76 o 9 1 1 5068.73 5071.91 230.73 o 10 1 1 329.33 359.07 44.12 o 11 1 1 579.26 578.47 53.57 o 12 1 1 570.23 584.44 82.82 o 13 1 1 169.01 209.61 69.97 o 14 1 1 863.21 1033.15 110.00 o 15 1 1 13.28 -11.72 71.83 o 16 1 1 304.32 526.58 97.70 o 17 1 1 436.29 563.80 109.57 o 18 1 1 149.24 190.18 108.56 o 19 1 1 22.12 16.77 96.84 o -19 2 1 164.42 179.91 83.43 o -18 2 1 669.57 806.21 118.49 o -17 2 1 106.92 179.48 92.23 o -16 2 1 2553.41 2633.86 274.56 o -15 2 1 218.76 227.68 83.55 o -14 2 1 4022.65 3950.28 191.19 o -13 2 1 34.50 35.83 63.78 o -12 2 1 2908.35 2840.16 124.48 o -11 2 1 1182.27 982.52 71.48 o -10 2 1 464.48 498.33 51.76 o -9 2 1 5687.92 5287.52 129.42 o -8 2 1 2413.84 2566.78 81.84 o -7 2 1 7526.14 6767.32 162.01 o -6 2 1 1589.88 1712.46 60.44 o -5 2 1 1170.05 1249.87 40.46 o -4 2 1 25720.21 25971.89 327.18 o -3 2 1 822.17 783.80 20.51 o -2 2 1 2745.49 3400.56 47.43 o -1 2 1 10716.40 10108.24 132.18 o 0 2 1 6330.97 6082.95 80.87 o 1 2 1 1584.99 1945.68 33.63 o 2 2 1 365.32 487.86 16.11 o 3 2 1 27226.00 27379.45 326.57 o 4 2 1 7422.64 7421.46 102.97 o 5 2 1 6224.01 6153.25 97.33 o 6 2 1 193.04 243.12 25.84 o 7 2 1 5661.05 5355.73 109.20 o 8 2 1 947.32 933.66 50.21 o 9 2 1 1358.36 1512.82 67.00 o 10 2 1 5163.25 4889.69 121.25 o 11 2 1 1.53 46.14 42.63 o 12 2 1 1410.70 1450.97 157.16 o 13 2 1 1808.88 1929.35 173.71 o 14 2 1 1208.83 1464.64 131.12 o 15 2 1 1262.48 1518.54 150.92 o 16 2 1 536.49 585.39 103.89 o 17 2 1 833.80 1012.17 125.65 o 18 2 1 395.06 393.19 110.25 o 19 2 1 1139.38 1014.43 160.16 o -19 3 1 1056.39 1131.88 134.71 o -18 3 1 230.52 300.91 96.84 o -17 3 1 1831.84 1843.95 153.56 o -16 3 1 77.86 60.65 80.14 o -15 3 1 5550.03 5751.40 257.27 o -14 3 1 788.06 718.54 100.40 o -13 3 1 4137.87 4092.04 183.48 o -12 3 1 3202.00 3317.23 121.11 o -11 3 1 1107.18 1048.54 70.88 o -10 3 1 8897.53 8991.21 191.28 o -9 3 1 131.92 125.08 48.50 o -8 3 1 19148.90 18725.15 364.90 o -7 3 1 2995.66 3078.17 83.78 o -6 3 1 9807.46 9779.31 177.76 o -5 3 1 8222.46 8441.11 134.72 o -4 3 1 501.15 523.01 21.46 o -3 3 1 9682.04 9575.42 120.35 o -2 3 1 337.63 436.01 22.86 o -1 3 1 7217.76 7381.71 99.29 o 0 3 1 109.83 110.28 17.47 o 1 3 1 8973.71 9484.85 149.72 o 2 3 1 16635.03 17303.66 225.47 o 3 3 1 3520.09 3738.71 61.53 o 4 3 1 24473.87 24818.34 320.01 o 5 3 1 397.36 452.78 28.30 o 6 3 1 8581.76 7976.64 131.89 o 7 3 1 982.96 1119.81 47.87 o 8 3 1 5790.89 5907.54 119.18 o 9 3 1 6212.05 5952.50 125.28 o 10 3 1 1844.86 1981.21 100.43 o 11 3 1 7714.57 7671.12 210.75 o 12 3 1 160.57 93.56 59.70 o 13 3 1 4806.23 4827.30 200.37 o 14 3 1 1079.58 984.77 112.06 o 15 3 1 2206.23 2146.68 308.45 o 16 3 1 2957.20 2895.61 213.39 o 17 3 1 157.28 242.40 119.76 o 18 3 1 2202.72 2014.58 195.12 o -18 4 1 2320.71 2297.71 194.93 o -17 4 1 382.32 423.80 116.32 o -16 4 1 4624.33 4253.14 325.67 o -15 4 1 450.73 314.07 88.45 o -14 4 1 6243.49 6253.29 230.75 o -13 4 1 6468.32 6417.58 381.32 o -12 4 1 1909.99 1780.66 132.70 o -11 4 1 9580.23 9508.59 230.40 o -10 4 1 478.35 376.69 50.57 o -9 4 1 13799.76 14714.70 371.28 o -8 4 1 127.96 85.66 29.57 o -7 4 1 16974.71 16948.76 252.77 o -6 4 1 9450.28 9301.49 153.11 o -5 4 1 8153.21 8244.62 127.97 o -4 4 1 7208.71 7090.50 99.40 o -3 4 1 61.01 83.41 17.56 o -2 4 1 32843.35 34083.41 429.03 o -1 4 1 62.10 63.32 17.83 o 0 4 1 14722.42 15360.07 205.39 o 1 4 1 11534.04 11434.96 168.22 o 2 4 1 8969.00 8668.34 134.02 o 3 4 1 6678.91 6892.33 143.20 o 4 4 1 18.70 24.65 18.61 o 5 4 1 19531.42 20038.66 285.28 o 6 4 1 4148.97 4148.04 81.97 o 7 4 1 6541.42 6602.67 120.72 o 8 4 1 9103.87 9186.33 167.44 o 9 4 1 6836.65 6859.47 156.33 o 10 4 1 10066.53 10133.67 211.92 o 11 4 1 2039.45 1981.17 95.15 o 12 4 1 15144.46 15118.60 614.14 o 13 4 1 540.25 371.39 103.37 o 14 4 1 3492.41 3135.96 208.85 o 15 4 1 3236.86 2927.46 339.73 o 16 4 1 958.16 985.27 151.30 o 17 4 1 2964.42 2806.13 225.26 o -17 5 1 4415.75 4391.24 268.15 o -16 5 1 21.92 -45.76 93.20 o -15 5 1 3705.90 3610.65 315.13 o -14 5 1 2564.20 2615.27 264.13 o -13 5 1 4655.04 4110.17 451.76 o -12 5 1 6356.20 6186.03 214.03 o -11 5 1 2479.64 2424.87 127.98 o -10 5 1 12133.73 11693.23 207.39 o -9 5 1 21.70 11.93 29.62 o -8 5 1 18201.88 18304.71 278.36 o -7 5 1 2702.70 2752.55 78.13 o -6 5 1 15450.29 15314.42 231.77 o -5 5 1 12001.37 12417.79 178.62 o -4 5 1 4800.63 4965.64 84.60 o -3 5 1 23715.04 24593.29 341.15 o -2 5 1 7.11 -1.35 19.18 o -1 5 1 24326.78 25633.71 317.47 o 0 5 1 6784.19 7065.92 112.51 o 1 5 1 16639.87 17087.80 245.18 o 2 5 1 12162.19 12508.58 187.99 o 3 5 1 1391.50 1581.97 51.64 o 4 5 1 20599.87 20851.78 294.40 o 5 5 1 643.24 811.47 49.24 o 6 5 1 9479.00 9585.44 186.55 o 7 5 1 8926.09 9150.35 203.68 o 8 5 1 7551.68 7904.19 185.64 o 9 5 1 8441.02 8309.06 192.07 o 10 5 1 2324.83 2375.94 100.03 o 11 5 1 10110.11 10554.24 253.25 o 12 5 1 24.91 5.30 65.25 o 13 5 1 7808.57 8250.49 315.25 o 14 5 1 1647.34 1437.90 608.17 o 15 5 1 4420.01 4105.24 572.35 o 16 5 1 3557.08 3504.18 435.17 o -15 6 1 396.12 277.25 105.84 o -14 6 1 5781.15 5422.99 614.65 o -13 6 1 3960.92 3683.88 281.62 o -12 6 1 3393.81 3067.09 227.49 o -11 6 1 9192.45 8921.63 262.02 o -10 6 1 166.33 138.65 46.34 o -9 6 1 11879.94 11742.05 234.77 o -8 6 1 655.97 616.76 54.82 o -7 6 1 11682.85 11852.60 227.43 o -6 6 1 4595.87 4624.73 118.11 o -5 6 1 9639.70 9878.40 174.11 o -4 6 1 20472.73 20511.12 313.83 o -3 6 1 948.75 1022.48 53.82 o -2 6 1 23685.91 24778.16 371.57 o -1 6 1 1883.05 2016.79 67.52 o 0 6 1 17842.32 18497.95 286.59 o 1 6 1 9387.41 9779.89 170.32 o 2 6 1 5833.41 5828.76 117.49 o 3 6 1 20829.35 20810.28 298.42 o 4 6 1 265.37 221.76 30.55 o 5 6 1 14234.88 13994.80 282.66 o 6 6 1 241.48 212.43 39.51 o 7 6 1 14812.55 14361.05 265.97 o 8 6 1 6130.83 6362.06 166.22 o 9 6 1 4495.47 4387.40 139.16 o 10 6 1 13229.53 13680.26 334.45 o 11 6 1 29.39 -10.16 63.56 o 12 6 1 7188.44 7128.75 288.83 o 13 6 1 1402.52 1346.75 468.70 o 14 6 1 6117.01 5995.60 304.47 o -13 7 1 6576.66 6795.74 291.73 o -12 7 1 4569.05 4429.49 237.16 o -11 7 1 2575.63 2242.47 241.22 o -10 7 1 11341.01 11166.88 367.63 o -9 7 1 44.08 -14.64 41.59 o -8 7 1 11083.59 10896.67 225.70 o -7 7 1 3200.39 3308.90 113.34 o -6 7 1 5650.27 5956.19 145.16 o -5 7 1 8585.91 8426.17 179.03 o -4 7 1 1119.62 1224.98 60.13 o -3 7 1 20012.36 20351.11 344.72 o -2 7 1 100.10 113.41 36.33 o -1 7 1 21413.64 21675.74 363.78 o 0 7 1 2499.40 2616.34 90.74 o 1 7 1 8170.90 8447.32 172.46 o 2 7 1 13852.07 14485.55 260.50 o 3 7 1 3420.88 3428.03 93.34 o 4 7 1 18788.55 18326.08 293.90 o 5 7 1 39.32 74.48 37.36 o 6 7 1 18484.43 18216.70 324.74 o 7 7 1 3875.42 3999.01 121.31 o 8 7 1 4934.35 4839.09 154.27 o 9 7 1 7592.73 8032.94 210.63 o 10 7 1 496.80 487.29 71.76 o 11 7 1 7118.44 7698.29 365.87 o 12 7 1 162.71 117.07 131.42 o -10 8 1 441.86 355.40 79.81 o -9 8 1 9185.87 9269.28 269.87 o -8 8 1 206.70 130.53 51.41 o -7 8 1 8272.59 8223.66 191.56 o -6 8 1 4310.16 4278.95 130.17 o -5 8 1 3460.39 3242.20 115.84 o -4 8 1 12108.00 12425.70 244.45 o -3 8 1 818.89 877.85 77.48 o -2 8 1 15792.88 15497.86 283.42 o -1 8 1 865.51 883.89 62.92 o 0 8 1 11597.09 11948.50 240.41 o 1 8 1 6798.61 6652.34 155.21 o 2 8 1 2846.45 2811.54 101.65 o 3 8 1 13787.74 14067.89 244.41 o 4 8 1 440.92 401.08 53.66 o 5 8 1 14610.17 14672.66 279.94 o 6 8 1 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