#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/98/2209857.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_2209857_Fobs loop_ _publ_author_name 'Meijboom, Reinout' 'Muller, Alfred' 'Roodt, Andreas' _publ_section_title ; (\h^6^-Benzene)dichloro[tris(2-isopropylphenyl) phosphite]ruthenium(II) dichloromethane solvate ; _journal_coeditor_code HG2055 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1866 _journal_page_last m1868 _journal_volume 62 _journal_year 2006 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 101.029 _cell_angle_gamma 90.000 _cell_length_a 10.7593 _cell_length_b 18.6163 _cell_length_c 17.5744 _exptl_crystal_F_000 1584.00 _reflns_d_resolution_high 0.7500 _[local]_cod_data_source_file hg2055Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 5fbb3_0m in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 363.68 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -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 12088.52 12247.33 151.56 o 4 0 0 2368.47 2621.77 43.22 o 6 0 0 10266.46 10034.57 160.48 o 8 0 0 410.04 406.90 14.39 o 10 0 0 4135.34 3932.51 108.08 o 12 0 0 828.65 873.87 32.49 o 14 0 0 1253.56 1405.08 58.00 o 1 1 0 6244.93 6941.86 82.95 o 2 1 0 25716.22 26921.42 234.63 o 3 1 0 7695.96 7954.03 82.00 o 4 1 0 8283.88 8299.17 93.00 o 5 1 0 8372.81 7985.97 86.76 o 6 1 0 4104.23 3950.46 46.25 o 7 1 0 5667.13 5533.69 63.61 o 8 1 0 1455.81 1468.17 22.00 o 9 1 0 562.83 584.04 13.09 o 10 1 0 753.22 751.20 18.02 o 11 1 0 458.49 477.85 16.04 o 12 1 0 833.56 872.94 22.75 o 13 1 0 234.54 223.76 14.78 o 14 1 0 245.36 234.62 18.46 o 0 2 0 33343.99 34169.30 574.24 o 1 2 0 1822.41 1725.02 15.32 o 2 2 0 1182.06 1074.93 13.14 o 3 2 0 5970.73 6617.13 68.71 o 4 2 0 2072.92 2106.78 25.34 o 5 2 0 19887.48 20221.44 222.43 o 6 2 0 128.27 102.95 5.10 o 7 2 0 4097.58 3882.04 48.01 o 8 2 0 5189.77 5197.57 61.56 o 9 2 0 49.43 44.69 5.31 o 10 2 0 1280.44 1214.55 23.94 o 11 2 0 2888.21 2707.46 47.71 o 12 2 0 64.35 61.47 9.92 o 13 2 0 2783.03 2882.09 53.47 o 14 2 0 12.12 38.83 12.44 o 1 3 0 21589.65 22525.96 189.54 o 2 3 0 229.93 244.83 5.39 o 3 3 0 3882.93 3880.20 43.13 o 4 3 0 715.56 708.83 12.34 o 5 3 0 8649.79 8171.86 92.16 o 6 3 0 5124.49 4981.24 60.34 o 7 3 0 14258.23 13535.84 146.90 o 8 3 0 4.02 7.07 4.16 o 9 3 0 2297.64 2402.59 34.97 o 10 3 0 4421.23 4423.44 66.13 o 11 3 0 26.18 36.11 8.23 o 12 3 0 4145.66 4202.94 69.71 o 13 3 0 155.83 175.05 15.82 o 0 4 0 132260.08 131152.36 1475.70 o 1 4 0 1138.10 1285.09 12.42 o 2 4 0 2747.76 2521.86 25.52 o 3 4 0 2865.37 2740.99 31.55 o 4 4 0 2853.69 2727.68 34.62 o 5 4 0 13974.64 14569.04 175.20 o 6 4 0 17774.32 17370.84 206.68 o 7 4 0 338.59 403.22 11.28 o 8 4 0 7437.64 7532.48 90.92 o 9 4 0 38.37 52.75 5.97 o 10 4 0 4.17 3.97 6.20 o 11 4 0 57.79 36.92 8.23 o 12 4 0 100.96 131.54 12.09 o 13 4 0 67.37 59.26 12.04 o 1 5 0 2300.21 2452.01 24.00 o 2 5 0 3357.21 3350.39 33.62 o 3 5 0 13162.09 13798.82 137.21 o 4 5 0 14152.38 14858.67 166.75 o 5 5 0 6163.15 5762.01 69.48 o 6 5 0 1508.78 1729.68 25.49 o 7 5 0 5280.29 5108.41 64.89 o 8 5 0 643.16 658.84 14.64 o 9 5 0 796.23 736.55 16.63 o 10 5 0 3422.51 3402.44 53.66 o 11 5 0 97.59 121.27 11.66 o 12 5 0 1232.44 1313.72 34.65 o 13 5 0 6.49 6.27 10.04 o 0 6 0 188.15 161.81 4.73 o 1 6 0 3.30 24.48 2.04 o 2 6 0 3099.14 3177.90 33.69 o 3 6 0 6921.69 6596.80 67.46 o 4 6 0 3734.76 3858.05 44.31 o 5 6 0 14322.71 13761.08 155.37 o 6 6 0 886.37 864.14 17.24 o 7 6 0 807.32 686.70 13.91 o 8 6 0 649.87 598.29 13.46 o 9 6 0 977.58 948.75 20.17 o 10 6 0 711.43 662.54 18.27 o 11 6 0 5178.10 5157.61 81.37 o 12 6 0 18.30 22.79 9.64 o 13 6 0 2172.94 2087.97 48.55 o 1 7 0 9472.54 9504.91 92.13 o 2 7 0 593.83 496.54 8.00 o 3 7 0 4046.47 4448.94 47.01 o 4 7 0 2830.24 2905.26 35.59 o 5 7 0 8715.28 8877.42 99.59 o 6 7 0 8900.21 9088.41 104.40 o 7 7 0 11015.05 10557.25 120.86 o 8 7 0 448.91 459.32 11.97 o 9 7 0 6283.57 6461.35 90.90 o 10 7 0 58.21 67.99 8.34 o 11 7 0 1304.61 1304.49 29.73 o 12 7 0 151.26 132.84 13.43 o 13 7 0 210.37 197.82 18.40 o 0 8 0 20686.42 20095.29 262.22 o 1 8 0 2.71 4.91 2.30 o 2 8 0 20073.23 19598.25 229.34 o 3 8 0 452.97 382.10 7.70 o 4 8 0 7327.28 7308.38 79.28 o 5 8 0 2335.32 2211.94 28.38 o 6 8 0 133.83 141.42 6.21 o 7 8 0 33.86 26.86 4.54 o 8 8 0 416.81 441.53 11.91 o 9 8 0 0.72 1.12 5.68 o 10 8 0 170.26 160.11 10.63 o 11 8 0 3052.19 3056.76 60.71 o 12 8 0 394.06 361.65 18.83 o 13 8 0 328.74 329.55 19.46 o 1 9 0 31.87 27.40 2.89 o 2 9 0 3212.51 3171.10 34.75 o 3 9 0 526.26 545.61 9.69 o 4 9 0 11226.23 11006.34 119.70 o 5 9 0 260.72 262.19 7.38 o 6 9 0 1794.37 1790.78 24.39 o 7 9 0 661.96 628.83 13.07 o 8 9 0 139.61 156.91 7.92 o 9 9 0 1568.15 1457.26 26.83 o 10 9 0 1622.89 1604.79 29.65 o 11 9 0 56.78 49.19 9.60 o 12 9 0 512.23 510.96 22.24 o 13 9 0 5.27 11.39 9.65 o 0 10 0 17605.16 18566.84 271.22 o 1 10 0 12392.43 12392.20 122.71 o 2 10 0 2332.30 2181.27 26.16 o 3 10 0 29172.89 29306.81 314.60 o 4 10 0 389.52 370.42 8.65 o 5 10 0 9394.05 9324.60 101.13 o 6 10 0 99.72 89.92 5.56 o 7 10 0 314.21 338.86 9.60 o 8 10 0 301.80 298.54 10.85 o 9 10 0 4026.15 3815.38 55.65 o 10 10 0 65.34 49.96 8.66 o 11 10 0 876.56 877.58 25.08 o 12 10 0 453.66 493.08 25.45 o 1 11 0 12455.50 12662.97 129.20 o 2 11 0 5764.90 5707.49 62.22 o 3 11 0 25.60 20.92 3.56 o 4 11 0 1770.53 1705.61 23.30 o 5 11 0 20.46 14.57 3.91 o 6 11 0 3131.51 3068.76 38.17 o 7 11 0 6622.85 6317.12 78.00 o 8 11 0 2063.67 2000.04 33.03 o 9 11 0 4093.09 4197.26 70.83 o 10 11 0 296.81 322.05 15.10 o 11 11 0 145.68 154.05 13.74 o 12 11 0 1.14 -1.38 8.29 o 0 12 0 290.18 362.13 17.31 o 1 12 0 42.22 50.73 3.93 o 2 12 0 667.11 641.98 11.61 o 3 12 0 2408.05 2362.56 29.15 o 4 12 0 80.44 79.35 5.20 o 5 12 0 1986.37 1905.15 26.32 o 6 12 0 112.28 118.75 6.59 o 7 12 0 22.67 20.61 6.09 o 8 12 0 2034.92 2062.26 34.16 o 9 12 0 9.35 18.75 7.38 o 10 12 0 2423.51 2339.07 45.87 o 11 12 0 46.86 47.83 9.67 o 12 12 0 120.14 134.17 12.75 o 1 13 0 4627.64 4536.07 51.63 o 2 13 0 4820.24 5074.54 59.66 o 3 13 0 0.08 8.60 3.45 o 4 13 0 10171.58 10595.37 116.82 o 5 13 0 178.91 188.69 7.36 o 6 13 0 1245.04 1307.67 21.62 o 7 13 0 14.91 9.78 5.31 o 8 13 0 1981.78 1925.30 35.91 o 9 13 0 4134.30 4129.99 66.20 o 10 13 0 3442.82 3607.77 64.12 o 11 13 0 1532.37 1602.66 50.28 o 0 14 0 7732.42 7773.48 122.89 o 1 14 0 3390.93 3283.78 40.02 o 2 14 0 527.69 465.70 10.21 o 3 14 0 4228.40 4116.78 47.78 o 4 14 0 2322.10 2167.92 28.42 o 5 14 0 2790.61 2669.85 37.96 o 6 14 0 7643.12 7699.83 96.04 o 7 14 0 88.15 102.63 8.72 o 8 14 0 1850.52 1911.34 36.13 o 9 14 0 4863.64 4767.65 79.56 o 10 14 0 293.66 290.91 16.83 o 11 14 0 1633.03 1751.32 47.78 o 1 15 0 272.91 263.50 7.61 o 2 15 0 3059.83 3217.69 39.99 o 3 15 0 367.32 352.35 9.48 o 4 15 0 2296.09 2307.27 31.04 o 5 15 0 1191.34 1147.40 21.53 o 6 15 0 627.49 612.37 16.26 o 7 15 0 5638.85 5566.03 83.93 o 8 15 0 343.50 377.67 18.38 o 9 15 0 4225.39 4353.34 74.17 o 10 15 0 52.50 55.59 13.10 o 11 15 0 594.40 619.79 28.25 o 0 16 0 2584.34 2619.15 51.65 o 1 16 0 5.91 -1.03 3.72 o 2 16 0 4382.72 4651.50 57.62 o 3 16 0 126.86 138.69 7.11 o 4 16 0 2317.21 2286.66 33.83 o 5 16 0 1752.81 1837.86 31.79 o 6 16 0 16.79 -6.12 5.86 o 7 16 0 405.86 424.49 15.70 o 8 16 0 554.77 598.73 21.68 o 9 16 0 437.64 450.84 22.91 o 10 16 0 423.68 382.99 22.61 o 1 17 0 510.71 586.78 13.74 o 2 17 0 4070.62 4204.76 58.95 o 3 17 0 1772.97 1675.13 27.65 o 4 17 0 6130.24 6194.68 85.96 o 5 17 0 1557.95 1669.26 32.32 o 6 17 0 1648.94 1566.55 56.60 o 7 17 0 467.51 466.20 21.51 o 8 17 0 715.35 730.71 29.97 o 9 17 0 4.70 0.56 11.36 o 10 17 0 1314.54 1431.59 55.45 o 0 18 0 7895.42 7692.60 132.38 o 1 18 0 1948.18 1799.11 28.92 o 2 18 0 2086.67 2035.75 36.97 o 3 18 0 3633.09 3580.49 61.51 o 4 18 0 9.02 3.18 8.55 o 5 18 0 2054.63 2125.50 50.26 o 6 18 0 1290.77 1230.77 35.34 o 7 18 0 61.91 59.68 12.04 o 8 18 0 629.05 644.92 29.45 o 9 18 0 274.09 307.56 23.02 o 1 19 0 4489.23 4432.47 90.40 o 2 19 0 17.51 25.78 8.45 o 3 19 0 1473.53 1584.00 39.70 o 4 19 0 569.26 526.66 22.97 o 5 19 0 1.96 16.72 9.52 o 6 19 0 15.36 20.23 11.02 o 7 19 0 1179.96 1197.95 39.57 o 8 19 0 62.89 79.84 15.61 o 9 19 0 1310.80 1347.16 45.06 o 0 20 0 2117.41 2104.38 109.48 o 1 20 0 287.03 319.09 22.70 o 2 20 0 304.74 281.65 17.49 o 3 20 0 1660.62 1659.21 50.76 o 4 20 0 9.97 16.39 10.89 o 5 20 0 2150.21 2147.78 55.99 o 6 20 0 316.84 314.03 21.67 o 7 20 0 1417.91 1415.20 44.41 o 8 20 0 1172.06 1158.51 40.76 o 1 21 0 1507.36 1564.97 49.41 o 2 21 0 2044.51 2134.99 60.85 o 3 21 0 528.87 590.28 29.52 o 4 21 0 1679.89 1632.94 46.95 o 5 21 0 240.85 229.33 20.64 o 6 21 0 2138.75 2033.77 56.19 o 7 21 0 206.53 260.94 34.61 o 0 22 0 2116.79 2017.05 84.04 o 1 22 0 65.81 38.50 13.77 o 2 22 0 712.64 700.65 32.54 o 3 22 0 60.51 78.71 21.09 o 4 22 0 95.71 110.36 15.77 o 5 22 0 158.83 184.20 18.63 o 6 22 0 1064.19 1015.53 55.98 o 1 23 0 384.09 389.80 25.78 o 2 23 0 416.75 428.01 27.28 o 3 23 0 2.14 -3.11 13.59 o 4 23 0 863.87 921.52 42.72 o 5 23 0 1710.60 1653.84 49.97 o 0 24 0 317.84 219.90 59.23 o 1 24 0 89.63 71.37 16.55 o 2 24 0 384.65 343.42 25.88 o 3 24 0 2374.51 2518.38 73.12 o -13 0 1 712.31 709.96 30.69 o -11 0 1 5447.55 5132.87 107.24 o -9 0 1 3108.03 3173.69 57.83 o -7 0 1 7483.10 6959.30 110.22 o -5 0 1 22367.17 21330.13 318.24 o -3 0 1 1302.54 1371.91 25.38 o -1 0 1 44338.89 44217.96 768.46 o 1 0 1 43552.12 43103.89 1443.73 o 3 0 1 5454.67 6158.92 90.57 o 5 0 1 3217.61 3412.86 56.31 o 7 0 1 3692.40 3623.79 62.15 o 9 0 1 31.87 28.31 7.17 o 11 0 1 18.39 13.92 9.40 o 13 0 1 181.24 212.39 19.42 o -14 1 1 1478.27 1537.77 43.19 o -13 1 1 292.40 334.81 15.87 o -12 1 1 3372.46 3301.25 54.20 o -11 1 1 709.69 748.67 19.82 o -10 1 1 280.71 251.81 12.00 o -9 1 1 417.29 412.64 11.01 o -8 1 1 7112.75 6853.40 81.35 o -7 1 1 1836.67 1888.34 25.51 o -6 1 1 18884.76 18949.01 206.53 o -5 1 1 287.04 191.81 5.57 o -4 1 1 1805.85 1820.67 22.46 o -3 1 1 480.71 346.91 6.16 o -2 1 1 6752.64 6960.59 60.99 o -1 1 1 49876.01 49374.84 597.12 o 1 1 1 2933.86 3201.82 51.54 o 2 1 1 20422.90 22065.98 200.13 o 3 1 1 1561.00 1569.13 18.63 o 4 1 1 1985.53 2091.55 25.66 o 5 1 1 4670.54 4271.15 48.55 o 6 1 1 2408.15 2397.02 30.18 o 7 1 1 6366.10 6153.89 70.20 o 8 1 1 1807.97 1798.90 25.58 o 9 1 1 20.76 30.29 4.96 o 10 1 1 961.96 947.59 21.00 o 11 1 1 1157.41 1174.51 25.72 o 12 1 1 35.61 31.57 8.71 o 13 1 1 744.16 798.57 24.60 o -14 2 1 1047.06 1174.48 35.24 o -13 2 1 702.48 661.15 23.52 o -12 2 1 1978.36 2029.06 40.43 o -11 2 1 76.50 89.93 9.01 o -10 2 1 2252.21 2354.85 38.70 o -9 2 1 135.53 136.51 7.19 o -8 2 1 11.07 11.63 4.13 o -7 2 1 31.64 12.64 3.85 o -6 2 1 5265.55 5118.53 59.45 o -5 2 1 5450.36 5467.78 64.14 o -4 2 1 10326.52 9627.88 108.82 o -3 2 1 40.97 52.78 2.87 o -2 2 1 60412.25 61906.20 550.80 o -1 2 1 777.57 727.53 7.77 o 0 2 1 4726.77 4845.43 58.31 o 1 2 1 13345.47 14113.13 119.89 o 2 2 1 3982.04 4499.07 39.90 o 3 2 1 15628.96 15899.60 174.52 o 4 2 1 629.19 447.73 8.42 o 5 2 1 57.73 79.22 4.47 o 6 2 1 17648.35 17340.24 188.59 o 7 2 1 110.39 86.78 5.38 o 8 2 1 693.79 734.51 14.08 o 9 2 1 528.63 512.10 12.43 o 10 2 1 1187.71 1238.18 24.93 o 11 2 1 89.93 89.03 9.71 o 12 2 1 10177.13 10332.12 150.71 o 13 2 1 301.28 350.29 20.30 o -14 3 1 1081.00 1174.06 35.05 o -13 3 1 1553.68 1581.41 37.65 o -12 3 1 1526.77 1623.37 34.84 o -11 3 1 3489.70 3312.82 56.29 o -10 3 1 23.63 33.47 7.10 o -9 3 1 1258.68 1218.02 21.35 o -8 3 1 2361.16 2261.55 32.23 o -7 3 1 6981.65 6787.19 78.26 o -6 3 1 23898.95 23963.36 288.25 o -5 3 1 1510.33 1336.91 19.97 o -4 3 1 20.31 51.18 3.34 o -3 3 1 11449.92 11671.44 117.32 o -2 3 1 14233.71 15182.84 138.63 o -1 3 1 4.03 8.98 1.23 o 0 3 1 4963.56 4958.04 46.59 o 1 3 1 8867.24 9305.01 78.20 o 2 3 1 19152.83 19517.12 191.34 o 3 3 1 1557.51 1564.53 19.99 o 4 3 1 4375.60 4864.22 55.83 o 5 3 1 4180.58 3803.71 47.73 o 6 3 1 8390.13 8500.00 99.89 o 7 3 1 8959.42 8700.98 102.86 o 8 3 1 2443.96 2391.21 34.12 o 9 3 1 148.99 152.13 8.27 o 10 3 1 985.18 999.03 23.22 o 11 3 1 1036.93 978.93 24.72 o 12 3 1 667.38 631.92 21.09 o 13 3 1 711.85 774.33 25.72 o -14 4 1 5.43 34.53 21.55 o -13 4 1 4232.59 4390.14 84.60 o -12 4 1 3.19 14.71 9.43 o -11 4 1 1671.42 1617.86 33.62 o -10 4 1 32.29 25.54 6.93 o -9 4 1 1486.81 1433.81 23.63 o -8 4 1 84.27 96.63 6.45 o -7 4 1 14860.30 14089.54 158.03 o -6 4 1 590.86 657.09 12.82 o -5 4 1 17338.52 16979.58 191.09 o -4 4 1 1959.52 2218.08 26.77 o -3 4 1 85.91 107.27 4.03 o -2 4 1 20812.55 22573.16 214.87 o -1 4 1 368.78 324.00 4.42 o 0 4 1 129.36 137.24 4.45 o 1 4 1 188.94 151.94 2.96 o 2 4 1 9339.72 9765.36 94.94 o 3 4 1 1615.47 1391.94 20.67 o 4 4 1 1866.42 1863.47 24.15 o 5 4 1 4756.31 4645.75 55.27 o 6 4 1 652.70 624.73 12.23 o 7 4 1 17352.50 17061.82 194.29 o 8 4 1 220.69 188.31 8.00 o 9 4 1 8410.73 8055.00 100.28 o 10 4 1 549.00 497.49 16.31 o 11 4 1 713.22 722.71 21.29 o 12 4 1 39.03 14.18 8.68 o 13 4 1 281.76 270.84 17.94 o -13 5 1 3905.71 4006.43 77.65 o -12 5 1 1362.86 1342.95 33.08 o -11 5 1 8395.20 8540.79 125.56 o -10 5 1 12.49 24.36 7.31 o -9 5 1 6671.86 6686.22 81.52 o -8 5 1 3519.56 3554.04 46.17 o -7 5 1 3406.10 3593.19 45.56 o -6 5 1 5944.23 5926.43 69.66 o -5 5 1 2005.79 1811.42 27.62 o -4 5 1 188.59 199.68 6.29 o -3 5 1 278.46 202.56 5.00 o -2 5 1 8101.76 7982.67 81.16 o -1 5 1 6247.65 6567.83 62.82 o 0 5 1 48578.30 50887.25 445.59 o 1 5 1 38490.98 40381.38 376.11 o 2 5 1 3707.31 3653.13 36.37 o 3 5 1 10319.93 10089.12 108.45 o 4 5 1 81.65 138.72 7.00 o 5 5 1 13519.20 12523.04 144.87 o 6 5 1 1487.59 1485.97 22.69 o 7 5 1 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