#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/35/2213590.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_2213590_Fobs loop_ _publ_author_name 'Kakoullis Jr, James' 'Maverick, Andrew W.' 'Fronczek, Frank R.' _publ_section_title ; A molecular corner: fac-tricarbonylchloridobis[3-(4-pyridyl)pentane-2,4-dione-\kN]rhenium(I) chloroform solvate ; _journal_coeditor_code TK2147 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1360 _journal_page_last m1361 _journal_volume 63 _journal_year 2007 _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 102.477 _cell_angle_gamma 90.000 _cell_length_a 10.8890 _cell_length_b 11.6070 _cell_length_c 24.3060 _exptl_crystal_F_000 1520.00 _reflns_d_resolution_high 0.8096 _[local]_cod_data_source_file tk2147Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' Kakoullis8' _shelx_refln_list_code 4 _shelx_f_calc_maximum 449.48 _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 20253.00 19315.24 1519.64 o 3 0 0 82541.22 76230.14 3108.48 o 4 0 0 27073.68 29615.35 2487.64 o 5 0 0 42874.31 45183.68 2471.02 o 6 0 0 1124.34 1534.88 176.28 o 7 0 0 6827.32 7814.78 324.91 o 8 0 0 15605.98 19175.08 682.88 o 9 0 0 7233.74 7034.42 503.71 o 2 1 0 10367.77 9209.64 278.03 o 3 1 0 16618.04 10444.17 318.83 o 4 1 0 191.79 -16.36 43.72 o 5 1 0 5128.15 5212.51 121.68 o 6 1 0 7730.76 7596.02 317.82 o 7 1 0 3132.35 3116.79 112.15 o 8 1 0 599.83 764.52 128.72 o 10 1 0 3727.16 4972.96 297.67 o 13 1 0 43.98 69.58 388.13 o 0 2 0 65.32 93.28 34.41 o 1 2 0 929.03 1452.29 35.04 o 2 2 0 1916.49 2465.08 105.79 o 3 2 0 9483.35 8357.82 242.94 o 4 2 0 896.86 1095.77 96.14 o 5 2 0 15.42 81.44 68.89 o 6 2 0 98.36 358.23 154.45 o 7 2 0 658.55 663.34 127.78 o 8 2 0 346.94 455.17 269.95 o 9 2 0 129.05 181.15 153.86 o 11 2 0 137.63 207.98 279.11 o 12 2 0 0.97 324.73 348.69 o 1 3 0 9928.10 10457.30 262.58 o 2 3 0 59927.55 62712.52 1499.51 o 3 3 0 27850.41 23349.86 699.37 o 4 3 0 726.62 491.27 70.17 o 5 3 0 6129.58 5878.47 424.18 o 6 3 0 19287.79 18960.35 1534.67 o 7 3 0 4033.75 4191.69 133.27 o 8 3 0 682.90 662.45 177.17 o 9 3 0 180.52 390.51 145.24 o 10 3 0 3297.69 3276.65 412.87 o 11 3 0 1352.82 1299.68 342.51 o 0 4 0 151902.58 142652.09 6750.06 o 1 4 0 59473.94 66405.73 962.74 o 2 4 0 11.79 293.19 24.08 o 3 4 0 7763.39 7968.89 306.65 o 4 4 0 28688.06 29818.86 950.59 o 5 4 0 17325.78 18437.68 620.70 o 6 4 0 4433.13 4319.90 444.26 o 7 4 0 4859.77 4655.07 534.21 o 8 4 0 8153.86 8347.79 710.42 o 9 4 0 5574.25 5416.75 518.02 o 11 4 0 740.73 650.23 331.68 o 12 4 0 1991.52 1995.52 290.71 o 1 5 0 12744.54 15002.18 452.74 o 2 5 0 51395.82 45003.77 2349.32 o 3 5 0 11503.12 10330.85 231.65 o 4 5 0 2547.47 2540.71 71.64 o 5 5 0 5313.10 4780.13 115.00 o 6 5 0 7950.88 7327.89 656.41 o 7 5 0 2447.47 2363.24 227.77 o 8 5 0 711.92 30.93 138.40 o 9 5 0 963.95 918.02 135.87 o 10 5 0 3065.37 3367.88 275.24 o 11 5 0 1069.85 766.97 194.84 o 12 5 0 171.95 54.89 208.75 o 0 6 0 2196.54 1711.02 184.01 o 1 6 0 605.36 684.59 70.96 o 2 6 0 2890.47 3076.48 203.21 o 3 6 0 871.72 844.26 58.04 o 4 6 0 1313.28 1004.27 50.57 o 5 6 0 322.54 143.88 99.63 o 6 6 0 52.98 116.32 73.07 o 7 6 0 94.48 127.80 124.78 o 8 6 0 3.36 330.91 124.48 o 9 6 0 122.53 147.07 148.13 o 10 6 0 202.92 45.62 169.32 o 11 6 0 126.64 580.64 215.71 o 1 7 0 7773.82 7267.94 510.50 o 2 7 0 18833.93 19611.95 918.83 o 3 7 0 4289.21 3924.98 186.89 o 4 7 0 13.85 -74.88 74.88 o 5 7 0 3653.22 4246.34 218.65 o 6 7 0 1123.66 906.76 176.99 o 7 7 0 2866.06 3894.57 490.18 o 8 7 0 161.49 -85.05 147.67 o 9 7 0 86.97 262.10 262.10 o 10 7 0 977.10 733.73 200.25 o 11 7 0 303.98 610.80 326.27 o 0 8 0 27394.26 26614.08 952.53 o 1 8 0 10921.66 11886.79 360.75 o 2 8 0 425.18 398.06 63.72 o 3 8 0 11136.43 10379.97 837.75 o 4 8 0 25105.53 25027.04 801.79 o 5 8 0 9110.64 9884.67 207.21 o 6 8 0 878.08 758.36 169.09 o 7 8 0 871.39 1104.84 128.34 o 8 8 0 4300.48 4349.02 220.35 o 9 8 0 1935.81 1917.43 223.44 o 10 8 0 70.47 601.52 293.03 o 1 9 0 2046.45 1982.53 132.63 o 2 9 0 8603.84 9216.87 590.12 o 3 9 0 7305.23 8426.65 306.94 o 4 9 0 79.99 285.30 106.70 o 5 9 0 3361.12 3049.34 204.11 o 6 9 0 6266.46 6258.79 277.10 o 7 9 0 3267.31 2764.81 240.45 o 9 9 0 437.52 941.71 340.19 o 10 9 0 1221.04 1707.91 385.03 o 0 10 0 3235.39 3976.75 234.63 o 1 10 0 1338.02 1313.10 112.71 o 2 10 0 38.05 12.61 118.63 o 3 10 0 379.24 249.46 114.57 o 4 10 0 1697.09 1664.61 164.68 o 5 10 0 1630.29 1486.97 289.55 o 6 10 0 253.67 -62.02 533.48 o 7 10 0 12.54 -254.37 254.37 o 8 10 0 11.72 502.55 323.18 o 9 10 0 34.79 309.26 402.04 o 1 11 0 2585.24 2885.43 266.79 o 2 11 0 5213.05 5468.55 272.92 o 3 11 0 2447.28 2194.23 328.02 o 4 11 0 211.63 299.16 121.66 o 5 11 0 594.01 273.23 489.41 o 6 11 0 1646.75 2054.74 449.59 o 7 11 0 660.75 315.45 330.91 o 8 11 0 4.33 -347.15 347.15 o 1 12 0 4385.40 5234.93 250.89 o 2 12 0 24.34 159.52 172.90 o 3 12 0 2658.10 2610.18 332.46 o 4 12 0 4375.75 5535.00 421.76 o 5 12 0 2587.59 2830.03 509.28 o 6 12 0 189.03 295.44 232.71 o 7 12 0 636.81 960.95 290.06 o 1 13 0 2807.05 3068.67 428.33 o 2 13 0 6390.19 7319.49 526.52 o 3 13 0 2249.68 2071.35 280.68 o 4 13 0 5.51 601.83 230.55 o 5 13 0 1841.78 1979.29 336.32 o 1 14 0 48.77 -7.73 461.58 o 2 14 0 1.53 -325.50 325.50 o -13 1 1 187.50 1029.85 439.93 o -10 1 1 1823.11 2839.04 477.81 o -9 1 1 2504.79 3579.77 252.72 o -8 1 1 5.28 0.09 113.77 o -7 1 1 5522.64 5353.25 359.03 o -6 1 1 14794.29 16001.58 701.04 o -5 1 1 6108.56 5873.40 217.95 o -4 1 1 3414.85 2381.55 99.03 o -3 1 1 9305.46 9150.67 694.68 o -2 1 1 6238.04 6344.85 169.85 o -1 1 1 29412.28 12421.74 9134.67 o 1 1 1 20633.97 20219.36 273.14 o 2 1 1 26912.88 27257.55 2304.23 o 3 1 1 3701.59 3764.87 140.50 o 4 1 1 866.59 584.79 92.74 o 5 1 1 2956.47 2912.40 164.74 o 6 1 1 6283.90 5951.41 232.22 o 7 1 1 4533.90 5191.12 195.30 o 8 1 1 1936.22 1921.40 158.24 o 9 1 1 322.44 454.92 125.88 o -13 2 1 1108.92 747.64 360.29 o -12 2 1 3482.33 4325.82 497.14 o -10 2 1 148.56 619.30 279.88 o -9 2 1 7990.38 8150.87 359.49 o -8 2 1 6548.82 7192.78 241.67 o -7 2 1 8247.48 9031.44 245.40 o -6 2 1 20.32 67.75 154.89 o -5 2 1 16454.40 17442.31 926.91 o -4 2 1 88620.66 77282.85 3688.80 o -3 2 1 23832.64 26449.51 1204.57 o -2 2 1 1758.42 1648.09 46.73 o -1 2 1 38284.90 42935.23 466.77 o 0 2 1 44237.60 53871.68 892.32 o 1 2 1 202032.94 203562.39 7234.37 o 2 2 1 9233.82 9631.56 894.44 o 3 2 1 36568.91 30167.21 783.40 o 4 2 1 82504.56 76462.37 3139.39 o 5 2 1 42025.83 43418.66 3442.51 o 6 2 1 8606.39 8272.09 446.94 o 7 2 1 116.23 350.22 145.19 o 8 2 1 7644.27 10692.70 782.50 o 9 2 1 2264.80 2757.41 513.38 o 11 2 1 222.86 409.00 316.22 o 12 2 1 822.93 1206.13 378.85 o -12 3 1 24.95 601.52 323.18 o -11 3 1 817.41 1063.87 315.45 o -10 3 1 1212.91 415.96 293.80 o -9 3 1 2086.81 1436.53 286.84 o -8 3 1 41.78 308.54 134.24 o -7 3 1 10666.21 12250.14 385.61 o -6 3 1 10308.62 9266.11 203.05 o -5 3 1 4999.24 5019.17 233.30 o -4 3 1 379.81 260.87 82.94 o -3 3 1 260.67 196.87 51.45 o -2 3 1 21966.11 22273.43 520.04 o -1 3 1 27466.99 26572.08 833.17 o 0 3 1 4329.73 5270.42 76.73 o 1 3 1 38478.09 37048.07 918.32 o 2 3 1 25887.67 27426.56 2007.83 o 3 3 1 22004.44 25872.39 691.89 o 4 3 1 21403.52 23469.37 736.05 o 5 3 1 8919.74 8856.17 647.26 o 6 3 1 12144.59 12144.88 1210.26 o 7 3 1 11981.87 13580.73 1640.01 o 8 3 1 167.28 118.31 159.19 o 9 3 1 3.55 223.44 223.44 o 10 3 1 2123.87 2478.69 811.04 o 11 3 1 1494.26 1840.89 354.88 o -12 4 1 52.22 563.63 254.37 o -11 4 1 8.03 200.25 308.49 o -10 4 1 109.06 377.30 269.83 o -9 4 1 3.55 176.19 393.54 o -8 4 1 140.80 671.48 926.24 o -7 4 1 13.01 200.54 101.44 o -6 4 1 220.79 392.97 70.35 o -5 4 1 1115.24 1047.31 172.30 o -4 4 1 7622.71 7851.70 298.71 o -3 4 1 2251.13 2484.55 59.93 o -2 4 1 9307.87 10559.78 242.27 o -1 4 1 692.53 596.78 62.69 o 0 4 1 2.86 149.41 18.02 o 1 4 1 1660.10 1284.23 42.96 o 2 4 1 2680.64 2054.10 73.32 o 3 4 1 590.99 454.01 60.42 o 4 4 1 894.49 591.97 63.16 o 5 4 1 821.49 680.46 58.06 o 6 4 1 3128.08 2792.56 217.61 o 7 4 1 877.17 934.80 115.84 o 8 4 1 48.11 226.65 89.69 o 9 4 1 34.27 518.79 224.22 o 10 4 1 178.73 402.04 271.38 o 11 4 1 39.91 200.25 308.49 o 12 4 1 37.12 77.32 208.75 o -12 5 1 0.34 215.71 271.38 o -11 5 1 516.92 632.44 229.63 o -10 5 1 2518.63 2494.21 245.86 o -9 5 1 2610.45 2503.49 184.78 o -8 5 1 248.83 45.62 122.93 o -7 5 1 2227.23 2266.68 237.08 o -6 5 1 3965.89 3818.22 339.03 o -5 5 1 1732.08 1561.76 74.99 o -4 5 1 451.47 576.94 81.51 o -3 5 1 5563.15 5611.00 89.10 o -2 5 1 26567.76 25234.80 643.68 o -1 5 1 18645.21 19428.55 661.09 o 0 5 1 4604.65 4049.31 58.51 o 1 5 1 6913.48 6021.42 156.44 o 2 5 1 20452.49 19922.96 850.18 o 3 5 1 20199.90 19750.63 289.59 o 4 5 1 1814.67 2009.98 193.17 o 5 5 1 1430.82 1321.09 92.40 o 6 5 1 8519.50 9762.82 693.34 o 7 5 1 3872.85 3847.90 461.45 o 8 5 1 1967.65 1523.90 143.81 o 9 5 1 614.05 441.47 140.71 o 10 5 1 1085.64 1614.35 296.89 o 11 5 1 987.28 801.77 238.91 o 12 5 1 248.85 841.97 372.66 o -11 6 1 1116.24 1636.00 270.61 o -10 6 1 191.15 409.00 191.74 o -9 6 1 3759.99 3058.61 204.11 o -8 6 1 8946.31 7839.83 373.44 o -7 6 1 5158.69 4875.21 177.03 o -6 6 1 3289.62 3385.50 182.57 o -5 6 1 14457.90 15396.79 316.07 o -4 6 1 20631.65 19947.10 992.09 o -3 6 1 25039.48 24767.69 842.55 o -2 6 1 236.02 238.96 47.01 o -1 6 1 22156.67 23354.31 506.91 o 0 6 1 37335.00 41935.10 528.41 o 1 6 1 69112.80 67406.77 2575.30 o 2 6 1 8878.07 9178.47 318.49 o 3 6 1 4820.62 4001.53 229.66 o 4 6 1 27791.49 29694.43 398.62 o 5 6 1 7623.00 8104.55 325.52 o 6 6 1 1916.55 2006.20 221.18 o 7 6 1 1337.29 1664.18 129.83 o 8 6 1 4885.08 5058.16 605.61 o 9 6 1 6643.50 6055.38 328.59 o 10 6 1 1938.84 1422.61 225.76 o 11 6 1 70.69 821.87 342.51 o -11 7 1 1124.91 772.39 254.37 o -10 7 1 2443.83 1629.04 198.70 o -9 7 1 1412.76 1299.68 190.20 o -8 7 1 58.06 -61.39 110.96 o -7 7 1 3147.33 3087.99 176.28 o -6 7 1 5711.14 6117.27 370.34 o -5 7 1 2567.54 2505.97 109.79 o -4 7 1 864.88 852.68 64.80 o -3 7 1 2673.19 2895.99 174.88 o -2 7 1 22557.50 21088.40 1501.19 o -1 7 1 30800.44 30828.15 814.04 o 0 7 1 892.78 1011.33 82.12 o 1 7 1 5656.28 5439.97 310.57 o 2 7 1 21393.61 21623.73 887.84 o 3 7 1 13651.52 14387.05 789.69 o 4 7 1 6286.57 6032.57 438.73 o 5 7 1 3404.13 3214.03 117.51 o 6 7 1 7053.20 8565.30 438.95 o 7 7 1 3654.47 3416.54 678.06 o 8 7 1 1062.99 663.37 140.71 o 9 7 1 27.89 -23.19 178.60 o 10 7 1 1316.02 757.70 231.95 o 11 7 1 1449.75 580.64 245.86 o -10 8 1 2.33 115.20 284.52 o -9 8 1 201.11 518.79 163.91 o -8 8 1 86.92 -155.40 155.40 o -7 8 1 1.37 -107.47 107.47 o -6 8 1 76.41 55.84 293.41 o -5 8 1 19.03 84.55 216.10 o -4 8 1 558.14 805.99 140.83 o -3 8 1 1289.66 1082.94 130.60 o -2 8 1 771.50 817.81 121.69 o -1 8 1 216.69 92.20 54.01 o 0 8 1 833.71 813.38 70.65 o 1 8 1 3714.87 4719.96 176.37 o 2 8 1 3008.42 2750.49 225.16 o 3 8 1 149.79 -107.28 127.43 o 4 8 1 49.95 -14.44 99.92 o 5 8 1 1146.35 920.31 226.92 o 6 8 1 1687.71 1338.34 115.97 o 7 8 1 215.97 487.09 124.48 o 8 8 1 36.53 223.27 126.42 o 9 8 1 193.81 -139.17 209.53 o 10 8 1 5.52 315.45 224.99 o -10 9 1 613.04 920.06 426.78 o -8 9 1 146.67 262.10 262.10 o -7 9 1 505.97 30.93 177.05 o -6 9 1 1117.58 899.18 163.14 o -5 9 1 683.11 705.87 151.54 o -4 9 1 15.49 157.67 126.64 o -3 9 1 1297.67 1357.03 106.40 o -2 9 1 7980.67 8461.00 268.04 o -1 9 1 9850.09 9651.95 710.32 o 0 9 1 2093.58 2124.80 103.91 o 1 9 1 4627.94 4839.07 141.05 o 2 9 1 9328.43 9396.11 266.34 o 3 9 1 9769.59 10615.50 703.62 o 4 9 1 1140.56 691.34 293.41 o 5 9 1 695.89 672.65 141.49 o 6 9 1 3489.65 3756.00 248.18 o 7 9 1 2502.41 1995.52 313.90 o 8 9 1 371.03 1169.79 300.76 o 9 9 1 166.84 69.58 355.65 o -9 10 1 1174.62 1199.94 365.70 o -8 10 1 3941.63 4008.05 523.43 o -7 10 1 3491.29 2867.64 405.14 o -6 10 1 648.53 872.90 176.28 o -5 10 1 1060.04 973.67 174.70 o -4 10 1 7114.06 7807.94 757.51 o -3 10 1 6619.33 6417.41 1093.25 o -2 10 1 485.42 155.81 108.36 o -1 10 1 3893.38 4044.11 134.71 o 0 10 1 19556.73 21101.89 828.71 o 1 10 1 18027.75 19954.85 528.74 o 2 10 1 6688.08 7126.33 336.16 o 3 10 1 1084.32 1293.76 150.83 o 4 10 1 5961.61 6201.23 771.23 o 5 10 1 5371.55 6001.26 299.99 o 6 10 1 598.48 299.99 262.10 o 8 10 1 3265.24 3246.49 460.80 o 9 10 1 2113.86 1593.48 400.50 o -8 11 1 56.78 -146.90 362.61 o -7 11 1 1246.39 1948.36 334.00 o -6 11 1 2956.07 3196.24 388.13 o -5 11 1 2718.13 2600.91 233.49 o -4 11 1 177.18 26.60 100.10 o -3 11 1 3730.53 4231.01 426.36 o -2 11 1 9009.84 10090.31 457.55 o -1 11 1 10590.94 11230.22 1260.25 o 0 11 1 1116.08 728.32 256.69 o 1 11 1 1118.13 950.86 207.23 o 2 11 1 5396.04 5275.26 280.66 o 3 11 1 5357.50 5795.24 259.01 o 4 11 1 771.63 348.94 153.43 o 5 11 1 483.04 704.86 545.46 o 6 11 1 2083.32 1894.90 242.59 o 7 11 1 1990.96 1948.36 395.86 o 8 11 1 616.11 705.12 401.27 o -7 12 1 28.02 27.97 376.65 o -6 12 1 36.06 213.44 195.13 o -5 12 1 33.27 -106.50 232.33 o -4 12 1 262.43 244.40 335.55 o -3 12 1 66.85 -123.50 140.49 o -2 12 1 20.17 220.24 141.30 o -1 12 1 412.26 698.10 377.21 o 1 12 1 2208.12 2829.40 216.41 o 2 12 1 1205.88 1307.29 252.05 o 3 12 1 21.15 -107.47 238.91 o 4 12 1 21.85 107.39 194.69 o 5 12 1 17.05 96.65 220.80 o 6 12 1 217.95 531.94 220.75 o 7 12 1 22.89 572.14 370.34 o -5 13 1 1095.43 479.36 346.38 o -4 13 1 349.36 -37.79 219.48 o -3 13 1 119.11 293.51 549.33 o -2 13 1 698.94 661.60 679.99 o -1 13 1 1001.34 1357.68 432.20 o 0 13 1 75.05 701.65 267.22 o 2 13 1 2201.69 2633.29 238.40 o 3 13 1 588.19 289.92 237.21 o 4 13 1 54.20 -52.36 282.59 o 5 13 1 112.62 153.86 261.33 o -2 14 1 1028.35 1193.00 275.11 o -1 14 1 508.88 1202.93 320.60 o 0 14 1 4307.49 5691.99 596.88 o 2 14 1 507.64 -23.19 317.77 o -10 0 2 11.08 -331.68 331.68 o -8 0 2 27116.10 26671.27 949.44 o -7 0 2 5714.88 5533.35 269.71 o -6 0 2 83.87 9.71 129.08 o -5 0 2 181.99 514.26 105.05 o -4 0 2 5753.23 5894.12 286.07 o -3 0 2 34499.09 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