#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2201660.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_2201660_Fobs loop_ _publ_author_name 'Haddad, Salim F.' 'Marshall, Jason A.' 'name Crosby, G. Full' 'Twamley, Brendan' _publ_section_title ; fac-Tricarbonylchloro(1,10-phenanthroline)rhenium(I) ; _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m559 _journal_page_last m561 _journal_volume 58 _journal_year 2002 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 108.264 _cell_angle_beta 95.935 _cell_angle_gamma 91.440 _cell_length_a 6.4536 _cell_length_b 9.1321 _cell_length_c 12.8408 _exptl_crystal_F_000 456.00 _reflns_d_resolution_high 0.8409 _[local]_cod_data_source_file wn6111Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' p-1 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 210.07 _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 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11089.22 11509.94 547.17 o 3 2 0 455.24 496.94 24.57 o 4 2 0 11034.97 11912.27 177.19 o 5 2 0 1.44 -30.27 25.80 o 6 2 0 1167.41 1213.78 77.72 o 7 2 0 406.59 435.04 75.71 o -7 3 0 1657.66 1618.90 78.55 o -6 3 0 368.83 339.06 42.46 o -5 3 0 6279.92 6230.46 95.09 o -4 3 0 214.93 195.67 22.19 o -3 3 0 6244.45 6068.66 166.91 o -2 3 0 2488.85 2382.67 100.28 o -1 3 0 22506.92 23006.78 621.65 o 0 3 0 414.77 437.04 21.13 o 1 3 0 7485.88 7270.41 81.34 o 2 3 0 124.50 150.90 54.49 o 3 3 0 12354.84 13008.33 188.10 o 4 3 0 121.56 109.90 26.00 o 5 3 0 5135.36 5225.06 113.71 o 6 3 0 80.41 106.96 49.41 o 7 3 0 2721.32 2431.89 107.19 o -7 4 0 221.75 224.08 51.64 o -6 4 0 1684.25 1674.16 76.75 o -5 4 0 333.75 317.79 30.24 o -4 4 0 7516.39 7440.46 299.18 o -3 4 0 405.49 377.87 33.98 o -2 4 0 10503.55 10830.17 250.95 o -1 4 0 192.63 203.00 25.71 o 0 4 0 16174.98 16168.55 177.42 o 1 4 0 1012.95 1024.24 45.26 o 2 4 0 3652.02 3333.52 184.47 o 3 4 0 1060.85 1081.16 64.99 o 4 4 0 9521.11 9501.20 180.00 o 5 4 0 45.47 69.60 35.57 o 6 4 0 2732.27 2665.57 102.78 o -6 5 0 1470.98 1435.12 75.39 o -5 5 0 3422.18 3274.98 93.76 o -4 5 0 170.01 185.09 28.32 o -3 5 0 3983.43 3911.83 99.22 o -2 5 0 1580.02 1444.09 58.11 o -1 5 0 11590.04 10838.57 200.94 o 0 5 0 938.46 931.16 33.59 o 1 5 0 5458.10 5381.64 86.59 o 2 5 0 514.65 532.41 47.41 o 3 5 0 7642.56 7588.73 148.42 o 4 5 0 323.85 310.06 37.39 o 5 5 0 2101.78 2123.61 78.56 o 6 5 0 316.07 343.35 53.43 o -6 6 0 2761.28 2661.41 111.76 o -5 6 0 187.23 243.54 36.46 o -4 6 0 2825.53 2744.42 80.03 o -3 6 0 530.71 520.09 39.32 o -2 6 0 4039.40 3931.86 91.80 o -1 6 0 1853.92 1875.51 66.09 o 0 6 0 9059.96 9244.18 174.35 o 1 6 0 537.36 582.11 47.98 o 2 6 0 4954.83 5068.35 255.05 o 3 6 0 1459.63 1446.55 69.54 o 4 6 0 4162.05 4077.30 153.64 o 5 6 0 423.61 429.61 40.68 o -5 7 0 2465.74 2260.98 103.69 o -4 7 0 589.59 563.58 43.31 o -3 7 0 1124.30 1099.04 52.39 o -2 7 0 1286.03 1219.07 89.62 o -1 7 0 6226.02 6235.67 133.04 o 0 7 0 324.57 296.96 42.77 o 1 7 0 1397.35 1406.04 63.19 o 2 7 0 2249.87 2255.67 135.34 o 3 7 0 4355.65 4420.44 115.69 o 4 7 0 112.73 169.48 54.21 o 5 7 0 2388.67 2283.66 90.01 o -5 8 0 504.19 421.58 45.85 o -4 8 0 1121.79 1119.65 69.03 o -3 8 0 1328.17 1139.84 73.37 o -2 8 0 3599.36 3643.59 94.75 o -1 8 0 1221.89 1247.06 57.72 o 0 8 0 2608.22 2771.42 106.01 o 1 8 0 3041.73 2990.44 167.95 o 2 8 0 2921.83 2784.52 163.93 o 3 8 0 661.52 693.23 79.95 o 4 8 0 2895.42 2677.77 156.33 o -4 9 0 254.73 293.05 44.72 o -3 9 0 1153.26 1111.34 58.13 o -2 9 0 1437.40 1590.85 74.92 o -1 9 0 3331.29 3482.73 229.81 o 0 9 0 551.85 503.84 71.91 o 1 9 0 1008.06 1133.64 98.71 o 2 9 0 1394.82 1518.22 121.94 o 3 9 0 3420.71 3544.30 198.77 o -2 10 0 1426.20 1343.33 61.53 o -1 10 0 824.25 851.79 87.10 o 0 10 0 1372.44 1503.03 116.58 o 1 10 0 650.41 610.15 83.53 o -1 -10 1 1392.95 1614.25 122.83 o 0 -10 1 311.28 234.05 63.43 o 1 -10 1 3486.97 3334.82 184.03 o 2 -10 1 503.07 518.09 45.10 o -3 -9 1 159.32 181.35 73.25 o -2 -9 1 1951.94 2154.27 143.83 o -1 -9 1 542.27 533.32 75.04 o 0 -9 1 3633.76 3813.64 200.11 o 1 -9 1 124.49 119.41 36.95 o 2 -9 1 2543.76 2567.11 81.66 o 3 -9 1 78.97 119.43 44.92 o 4 -9 1 1820.55 1976.81 87.24 o -4 -8 1 34.13 47.35 57.17 o -3 -8 1 3698.17 3747.09 197.87 o -2 -8 1 181.50 215.74 59.85 o -1 -8 1 3055.78 3504.55 186.71 o 0 -8 1 997.57 1048.84 82.89 o 1 -8 1 5146.18 5147.14 106.35 o 2 -8 1 185.67 167.95 33.65 o 3 -8 1 2567.69 2417.68 74.63 o 4 -8 1 438.63 449.80 43.31 o 5 -8 1 1910.84 1937.67 94.53 o -5 -7 1 20.21 77.53 50.86 o -4 -7 1 6203.98 6241.72 354.21 o -3 -7 1 248.84 339.90 57.38 o -2 -7 1 3659.76 3812.75 192.51 o -1 -7 1 219.27 232.32 35.30 o 0 -7 1 9698.46 9668.16 370.29 o 1 -7 1 1064.73 1038.96 40.93 o 2 -7 1 3043.61 3061.15 91.21 o 3 -7 1 32.03 53.17 29.76 o 4 -7 1 3788.68 3689.93 95.61 o 5 -7 1 320.01 316.99 53.91 o -6 -6 1 4.60 -4.75 104.30 o -5 -6 1 4569.14 4404.72 110.86 o -4 -6 1 148.65 136.14 36.03 o -3 -6 1 5993.52 6190.38 164.72 o -2 -6 1 360.98 338.67 37.55 o -1 -6 1 8633.73 8967.34 234.26 o 0 -6 1 256.28 286.46 36.12 o 1 -6 1 10009.68 9828.06 145.50 o 2 -6 1 583.45 544.45 44.54 o 3 -6 1 2935.83 2843.72 75.11 o 4 -6 1 75.99 47.54 31.50 o 5 -6 1 5054.18 4843.56 312.22 o 6 -6 1 245.71 319.43 66.55 o -6 -5 1 3211.54 2990.20 381.68 o -5 -5 1 102.04 136.34 31.55 o -4 -5 1 5705.30 5711.58 142.34 o -3 -5 1 307.81 269.03 40.90 o -2 -5 1 5540.13 5196.46 240.31 o -1 -5 1 12.79 15.77 25.63 o 0 -5 1 19650.07 19661.77 152.02 o 1 -5 1 131.50 115.79 26.56 o 2 -5 1 1755.81 1618.39 52.74 o 3 -5 1 138.26 184.25 45.11 o 4 -5 1 6637.68 6470.31 222.22 o 5 -5 1 289.00 258.19 42.32 o 6 -5 1 747.04 747.91 58.75 o -6 -4 1 372.18 283.03 57.02 o -5 -4 1 4697.13 4618.88 226.59 o -4 -4 1 25.06 80.31 31.14 o -3 -4 1 7618.33 7330.33 287.88 o -2 -4 1 80.55 105.53 25.69 o -1 -4 1 12807.73 12287.48 99.12 o 0 -4 1 0.01 4.04 21.52 o 1 -4 1 10266.28 9493.73 133.94 o 2 -4 1 85.75 110.17 20.01 o 3 -4 1 9630.90 8895.80 104.52 o 4 -4 1 17.83 19.12 23.18 o 5 -4 1 4460.59 4303.68 135.11 o 6 -4 1 7.30 10.68 37.74 o 7 -4 1 1467.38 1249.68 71.98 o -7 -3 1 42.70 96.79 56.89 o -6 -3 1 4491.14 4320.25 129.08 o -5 -3 1 347.39 338.67 34.13 o -4 -3 1 12247.18 13073.38 194.00 o -3 -3 1 54.40 68.37 24.29 o -2 -3 1 15007.28 16864.56 587.37 o -1 -3 1 93.82 98.45 17.56 o 0 -3 1 16003.68 16494.02 422.09 o 1 -3 1 250.89 264.62 30.49 o 2 -3 1 9302.47 9002.25 107.49 o 3 -3 1 544.53 500.77 24.91 o 4 -3 1 9815.38 9550.20 183.87 o 5 -3 1 151.34 121.21 30.96 o 6 -3 1 2309.03 2272.11 65.21 o 7 -3 1 67.53 65.15 43.23 o -7 -2 1 2439.28 2274.26 100.10 o -6 -2 1 6.16 64.79 46.21 o -5 -2 1 6457.91 6747.97 148.40 o -4 -2 1 365.53 376.31 30.31 o -3 -2 1 7226.71 8201.59 255.37 o -2 -2 1 8.12 21.71 54.27 o -1 -2 1 24833.35 26735.26 209.87 o 0 -2 1 150.13 168.36 17.16 o 1 -2 1 13307.28 12828.56 260.35 o 2 -2 1 446.28 448.35 21.31 o 3 -2 1 10112.65 10200.26 217.64 o 4 -2 1 288.51 320.24 22.29 o 5 -2 1 5343.60 5333.60 97.20 o 6 -2 1 65.78 60.10 31.16 o 7 -2 1 2386.94 2561.89 95.39 o -7 -1 1 70.98 148.48 111.89 o -6 -1 1 3797.01 3876.79 122.10 o -5 -1 1 941.20 994.94 44.78 o -4 -1 1 9426.28 10362.49 214.88 o -3 -1 1 111.70 131.51 16.90 o -2 -1 1 8500.18 10357.71 221.19 o -1 -1 1 645.52 835.88 39.75 o 0 -1 1 21172.18 22122.35 707.45 o 1 -1 1 3291.43 3435.19 70.36 o 2 -1 1 3559.50 3686.26 44.70 o 3 -1 1 1463.22 1458.84 36.03 o 4 -1 1 7563.22 7670.44 86.10 o 5 -1 1 34.22 34.27 27.32 o 6 -1 1 3509.91 3726.68 87.76 o 7 -1 1 201.41 213.39 58.44 o -7 0 1 1799.18 1830.72 96.91 o -6 0 1 1213.89 1323.51 77.94 o -5 0 1 7548.18 7692.55 125.04 o -4 0 1 49.50 60.08 17.18 o -3 0 1 6415.95 7229.59 81.36 o -2 0 1 2124.03 2466.19 55.49 o 1 0 1 25947.32 26228.78 308.36 o 2 0 1 953.54 995.64 25.60 o 3 0 1 12423.58 13187.93 253.01 o 4 0 1 980.96 1017.01 30.99 o 5 0 1 4508.91 4712.51 98.75 o 6 0 1 331.63 395.07 49.28 o 7 0 1 3347.76 3484.13 124.40 o -7 1 1 378.32 349.27 59.28 o -6 1 1 4711.53 4638.34 102.42 o -5 1 1 967.05 993.51 36.48 o -4 1 1 4195.33 4190.52 64.03 o -3 1 1 2764.49 3143.18 60.86 o -2 1 1 11546.37 12411.66 384.98 o -1 1 1 6247.09 7012.02 131.84 o 0 1 1 11296.73 11247.58 252.08 o 1 1 1 2391.32 2590.63 171.97 o 2 1 1 14362.58 14786.24 491.07 o 3 1 1 1555.48 1557.09 46.42 o 4 1 1 9349.43 9857.55 150.92 o 5 1 1 261.42 288.09 42.88 o 6 1 1 2618.26 2560.24 216.86 o 7 1 1 157.58 180.88 59.81 o -7 2 1 939.64 898.88 67.92 o -6 2 1 1637.13 1715.46 60.09 o -5 2 1 7771.08 8234.80 120.83 o -4 2 1 1140.76 1218.91 40.38 o -3 2 1 5135.02 5505.03 88.02 o -2 2 1 3424.55 3479.46 71.00 o -1 2 1 31966.02 34317.84 401.72 o 0 2 1 828.47 816.91 23.79 o 1 2 1 1294.20 1194.03 83.30 o 2 2 1 7197.91 7352.24 229.14 o 3 2 1 20215.29 22332.04 484.31 o 4 2 1 77.28 108.04 23.15 o 5 2 1 4818.76 5023.52 130.99 o 6 2 1 1893.05 2061.66 99.38 o 7 2 1 1948.05 1818.02 96.34 o -7 3 1 665.68 591.38 80.18 o -6 3 1 2316.86 2196.49 87.32 o -5 3 1 1668.56 1597.41 52.39 o -4 3 1 4561.53 4383.90 119.31 o -3 3 1 583.26 530.35 27.35 o -2 3 1 15128.90 15376.95 174.65 o -1 3 1 13079.01 13411.88 157.17 o 0 3 1 7983.73 7353.53 174.67 o 1 3 1 808.62 787.15 41.61 o 2 3 1 7908.93 7771.56 290.11 o 3 3 1 983.16 942.85 51.37 o 4 3 1 7685.51 8055.35 233.02 o 5 3 1 355.07 331.96 64.77 o 6 3 1 2346.28 2278.85 94.75 o 7 3 1 519.37 453.19 63.10 o -7 4 1 1304.59 1097.14 70.36 o -6 4 1 1181.88 1088.13 100.95 o -5 4 1 1309.99 1196.01 48.76 o -4 4 1 629.76 590.07 44.32 o -3 4 1 5375.32 4917.76 124.56 o -2 4 1 4291.05 3983.16 93.44 o -1 4 1 9483.34 9887.43 222.88 o 0 4 1 2384.06 2385.15 53.32 o 1 4 1 6224.80 5928.16 92.54 o 2 4 1 3830.41 3719.84 87.72 o 3 4 1 6413.89 6473.65 130.25 o 4 4 1 1033.77 1056.89 68.34 o 5 4 1 2532.93 2410.95 99.02 o 6 4 1 821.92 890.75 77.37 o -6 5 1 1769.43 1584.67 80.83 o -5 5 1 3372.21 3278.31 94.77 o -4 5 1 2314.76 2354.53 68.78 o -3 5 1 2902.88 2717.89 71.23 o -2 5 1 6156.44 5924.13 110.11 o -1 5 1 3547.57 3439.33 78.59 o 0 5 1 6182.47 5910.57 139.43 o 1 5 1 3934.94 3924.72 160.27 o 2 5 1 6394.98 6373.58 185.75 o 3 5 1 2168.64 2286.20 89.86 o 4 5 1 2615.06 2431.73 176.66 o 5 5 1 1006.81 1002.41 65.55 o 6 5 1 1899.59 2011.35 97.44 o -6 6 1 1385.49 1260.19 95.59 o -5 6 1 3645.61 3479.70 102.86 o -4 6 1 882.37 907.20 62.43 o -3 6 1 1737.68 1652.52 57.61 o -2 6 1 3444.98 3191.24 91.90 o -1 6 1 5188.55 5191.00 100.85 o 0 6 1 2267.29 2382.23 145.17 o 1 6 1 7563.60 7208.44 207.92 o 2 6 1 2486.08 2440.51 80.64 o 3 6 1 4158.06 3978.81 175.00 o 4 6 1 672.26 647.37 71.47 o 5 6 1 2115.18 2122.91 108.90 o -5 7 1 875.43 702.36 50.78 o -4 7 1 1121.96 1105.04 70.22 o -3 7 1 2154.92 2066.27 68.19 o -2 7 1 3299.14 3277.35 100.45 o -1 7 1 2484.94 2542.15 73.10 o 0 7 1 1397.03 1393.12 63.95 o 1 7 1 943.84 936.66 145.17 o 2 7 1 2280.30 2410.22 142.49 o 3 7 1 1630.92 1682.59 112.56 o 4 7 1 1748.87 1717.05 79.42 o 5 7 1 890.49 943.30 69.67 o -4 8 1 1097.08 1101.17 56.91 o -3 8 1 2033.89 1947.37 69.45 o -2 8 1 2716.39 2672.97 86.88 o -1 8 1 2094.07 2103.71 154.55 o 0 8 1 1300.18 1379.74 71.50 o 1 8 1 1080.58 1207.79 99.16 o 2 8 1 2744.14 3155.26 177.33 o 3 8 1 2062.60 2160.08 139.81 o 4 8 1 947.13 886.19 97.37 o -3 9 1 1313.26 1386.10 70.87 o -2 9 1 1414.81 1433.14 63.17 o -1 9 1 1607.06 1646.52 72.98 o 0 9 1 723.03 828.12 86.21 o 1 9 1 2329.90 2435.23 151.87 o 2 9 1 1279.86 1332.85 111.67 o -1 10 1 770.65 836.16 88.44 o 0 10 1 877.05 910.31 95.14 o -2 -10 2 1578.23 1743.34 134.00 o -1 -10 2 2.54 67.89 62.98 o 0 -10 2 3399.75 3394.67 189.83 o 1 -10 2 117.52 112.29 45.50 o 2 -10 2 1765.08 1910.51 83.46 o 3 -10 2 23.07 27.90 46.44 o -3 -9 2 3353.11 3324.10 191.62 o -2 -9 2 3.03 -40.65 59.85 o -1 -9 2 3449.30 3831.06 206.81 o 0 -9 2 160.84 110.77 48.24 o 1 -9 2 3303.45 3632.24 101.26 o 2 -9 2 4.62 75.10 33.72 o 3 -9 2 2639.74 2746.50 134.75 o 4 -9 2 0.68 13.85 39.25 o -4 -8 2 3945.33 3866.87 288.55 o -3 -8 2 0.92 25.91 57.62 o -2 -8 2 3018.59 3100.32 173.31 o -1 -8 2 50.67 149.19 56.73 o 0 -8 2 3300.55 3610.33 99.97 o 1 -8 2 78.42 54.43 32.70 o 2 -8 2 2168.34 2335.65 75.07 o 3 -8 2 53.07 116.59 40.00 o 4 -8 2 3142.61 3057.71 94.62 o 5 -8 2 109.75 95.68 48.48 o -5 -7 2 3711.66 3461.15 118.84 o -4 -7 2 232.87 177.18 45.94 o -3 -7 2 3428.44 3369.53 113.90 o -2 -7 2 5.71 32.97 42.00 o -1 -7 2 7651.40 8059.66 347.06 o 0 -7 2 1915.10 1920.64 117.59 o 1 -7 2 5985.49 5903.02 118.38 o 2 -7 2 20.96 24.23 32.37 o 3 -7 2 2878.52 2798.20 91.11 o 4 -7 2 13.07 16.58 36.86 o 5 -7 2 2646.69 2588.87 115.91 o -6 -6 2 2607.20 2483.81 164.60 o -5 -6 2 234.65 250.83 35.58 o -4 -6 2 3952.92 3944.02 343.49 o -3 -6 2 8.08 45.31 37.07 o -2 -6 2 6779.29 6467.94 133.36 o -1 -6 2 676.28 649.02 35.29 o 0 -6 2 11697.57 11158.49 151.35 o 1 -6 2 195.83 181.76 32.14 o 2 -6 2 4871.95 4934.73 135.17 o 3 -6 2 24.74 71.15 29.76 o 4 -6 2 4710.60 4543.23 102.69 o 5 -6 2 4.14 -11.57 44.00 o 6 -6 2 3484.31 3527.10 129.65 o -6 -5 2 1131.53 1032.57 69.91 o -5 -5 2 5710.28 5698.90 156.93 o -4 -5 2 53.15 -2.16 34.54 o -3 -5 2 4431.41 4054.33 136.60 o -2 -5 2 540.93 449.81 21.14 o -1 -5 2 16438.64 16473.81 145.99 o 0 -5 2 161.75 151.15 21.99 o 1 -5 2 5940.61 5777.13 97.41 o 2 -5 2 950.50 919.77 46.47 o 3 -5 2 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