#------------------------------------------------------------------------------ #$Date: 2013-02-22 12:27:16 +0200 (Fri, 22 Feb 2013) $ #$Revision: 74188 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/68/2236836.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_2236836_Fobs loop_ _publ_author_name 'Muller, Alfred' 'Davis, Wade L.' _publ_section_title ; (\h^6^-Benzene)dichlorido(dicyclohexylphenylphosphane)ruthenium(II) benzene sesquisolvate ; _journal_coeditor_code CV5349 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1446 _journal_page_last m1447 _journal_volume 68 _journal_year 2012 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 90.346 _cell_angle_beta 91.748 _cell_angle_gamma 106.979 _cell_length_a 10.0893 _cell_length_b 10.8325 _cell_length_c 14.4937 _exptl_crystal_F_000 666.00 _reflns_d_resolution_high 0.7475 _[local]_cod_data_source_file cv5349Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' mo_12fm_wld6_0m in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 172.11 _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 _refln_F_squared_meas _refln_F_squared_sigma _refln_observed_status 1 0 0 400.46 453.02 4.73 o 2 0 0 13277.02 13399.03 97.02 o 3 0 0 1866.31 1859.91 14.71 o 4 0 0 1499.96 1555.24 19.06 o 5 0 0 2499.66 2410.81 22.55 o 6 0 0 581.69 552.45 8.48 o 7 0 0 262.97 270.77 5.27 o 8 0 0 407.97 372.46 6.64 o 9 0 0 1986.54 1881.21 24.39 o 10 0 0 1360.69 1301.35 20.90 o 11 0 0 333.35 296.41 9.70 o 12 0 0 811.54 813.06 18.14 o -13 1 0 354.87 368.45 8.96 o -12 1 0 612.82 618.84 13.85 o -11 1 0 392.03 363.29 8.04 o -10 1 0 1466.05 1445.54 23.77 o -9 1 0 2688.09 2514.52 47.31 o -8 1 0 17.69 24.45 3.50 o -7 1 0 55.81 44.39 2.03 o -6 1 0 13.93 12.06 1.33 o -5 1 0 16.76 4.01 1.15 o -4 1 0 7603.73 7897.56 62.71 o -3 1 0 2764.28 3055.77 29.63 o -2 1 0 14048.74 14273.03 119.54 o -1 1 0 86.33 110.50 1.03 o 0 1 0 29621.79 28025.29 222.12 o 1 1 0 558.60 552.48 3.78 o 2 1 0 13098.65 13324.22 79.47 o 3 1 0 9528.59 9601.35 68.85 o 4 1 0 436.17 410.68 4.34 o 5 1 0 4349.10 4290.10 33.93 o 6 1 0 773.64 775.94 8.86 o 7 1 0 723.19 696.66 9.07 o 8 1 0 1005.02 910.90 11.48 o 9 1 0 16.99 12.31 4.11 o 10 1 0 1543.04 1476.83 24.21 o 11 1 0 6.06 7.69 3.02 o 12 1 0 1779.60 1837.34 30.13 o -13 2 0 0.45 -7.92 7.92 o -12 2 0 622.70 675.95 31.10 o -11 2 0 231.27 224.49 12.82 o -10 2 0 2462.22 2516.05 34.34 o -9 2 0 2018.40 1882.64 26.62 o -8 2 0 164.92 178.03 4.57 o -7 2 0 1369.34 1319.71 13.29 o -6 2 0 1369.71 1459.71 14.03 o -5 2 0 539.60 496.96 6.44 o -4 2 0 1717.68 1726.57 20.40 o -3 2 0 491.77 505.34 5.57 o -2 2 0 817.98 959.76 6.60 o -1 2 0 1778.78 1806.90 13.10 o 0 2 0 16418.68 16204.76 125.36 o 1 2 0 75.60 91.48 1.85 o 2 2 0 3929.01 3811.20 25.69 o 3 2 0 3338.00 3270.71 22.51 o 4 2 0 922.79 881.58 7.75 o 5 2 0 1950.10 1957.00 16.84 o 6 2 0 36.89 42.14 2.64 o 7 2 0 770.37 762.31 11.16 o 8 2 0 3028.90 2993.10 33.47 o 9 2 0 27.53 31.84 3.55 o 10 2 0 1254.00 1209.77 33.07 o 11 2 0 4.01 8.13 3.51 o 12 2 0 1152.63 1179.33 22.62 o -12 3 0 638.37 629.30 29.04 o -11 3 0 324.67 314.90 10.23 o -10 3 0 2693.42 2684.67 35.78 o -9 3 0 685.09 605.31 12.42 o -8 3 0 958.74 970.55 12.22 o -7 3 0 5428.97 5483.11 45.76 o -6 3 0 666.60 666.13 8.65 o -5 3 0 2270.98 2438.07 19.84 o -4 3 0 6212.63 6337.74 43.32 o -3 3 0 38.85 49.98 1.61 o -2 3 0 21754.11 21974.91 134.59 o -1 3 0 1853.28 1895.50 14.79 o 0 3 0 333.93 399.50 5.23 o 1 3 0 605.56 702.03 6.00 o 2 3 0 3255.06 3032.96 20.15 o 3 3 0 4148.37 4103.11 27.21 o 4 3 0 85.01 62.77 1.64 o 5 3 0 5.54 4.31 1.33 o 6 3 0 38.92 36.94 2.81 o 7 3 0 2554.32 2482.59 28.75 o 8 3 0 1246.51 1206.82 16.74 o 9 3 0 6.60 4.85 2.83 o 10 3 0 1530.05 1543.70 24.13 o 11 3 0 1.21 -0.77 3.45 o -13 4 0 45.04 31.69 11.15 o -12 4 0 805.01 756.04 19.23 o -11 4 0 1105.05 1126.51 20.41 o -10 4 0 1741.67 1685.87 25.11 o -9 4 0 30.64 31.35 2.87 o -8 4 0 3023.99 2919.15 23.10 o -7 4 0 2141.32 2145.33 17.39 o -6 4 0 2700.07 2808.70 20.67 o -5 4 0 580.72 557.01 6.15 o -4 4 0 2716.70 2733.75 18.06 o -3 4 0 2959.83 3076.05 20.19 o -2 4 0 14537.63 14280.49 88.16 o -1 4 0 2347.17 2302.77 24.40 o 0 4 0 1507.82 1405.35 10.80 o 1 4 0 259.09 191.32 2.91 o 2 4 0 156.58 109.05 2.45 o 3 4 0 1877.52 1797.94 13.78 o 4 4 0 29.82 40.80 1.77 o 5 4 0 327.74 327.43 4.67 o 6 4 0 5.68 5.43 2.24 o 7 4 0 155.27 163.16 5.65 o 8 4 0 2047.97 1995.71 25.36 o 9 4 0 0.47 0.40 2.70 o 10 4 0 2080.91 2144.09 31.67 o 11 4 0 5.70 6.90 6.31 o -13 5 0 645.33 715.26 34.91 o -12 5 0 893.89 889.28 15.64 o -11 5 0 2098.65 2112.81 25.05 o -10 5 0 1042.09 1006.41 13.84 o -9 5 0 2.96 -1.49 1.49 o -8 5 0 607.21 578.49 7.09 o -7 5 0 983.29 1010.95 12.51 o -6 5 0 201.43 186.87 3.59 o -5 5 0 690.98 752.75 7.00 o -4 5 0 1356.56 1321.73 9.81 o -3 5 0 0.38 0.45 0.76 o -2 5 0 6748.08 6686.55 44.59 o -1 5 0 186.54 136.75 2.74 o 0 5 0 5450.28 5397.04 37.05 o 1 5 0 2103.32 1767.50 13.76 o 2 5 0 239.71 209.02 3.72 o 3 5 0 3768.03 3659.27 26.29 o 4 5 0 256.58 246.42 4.02 o 5 5 0 81.17 68.27 2.83 o 6 5 0 1314.41 1298.99 14.95 o 7 5 0 25.59 20.68 3.13 o 8 5 0 200.75 201.77 6.88 o 9 5 0 55.52 51.85 8.14 o 10 5 0 1320.81 1365.00 35.78 o -13 6 0 722.25 706.28 18.21 o -12 6 0 1294.89 1301.60 17.91 o -11 6 0 2493.75 2436.39 28.58 o -10 6 0 173.74 173.54 4.65 o -9 6 0 1519.73 1533.62 16.29 o -8 6 0 29.87 31.00 2.27 o -7 6 0 401.15 384.04 5.71 o -6 6 0 578.69 603.75 6.69 o -5 6 0 276.61 264.89 3.19 o -4 6 0 616.81 584.39 5.01 o -3 6 0 174.71 182.17 2.66 o -2 6 0 765.00 792.13 9.85 o -1 6 0 163.28 164.51 3.70 o 0 6 0 7062.44 7212.15 49.26 o 1 6 0 2036.55 1804.00 14.45 o 2 6 0 810.08 757.63 8.00 o 3 6 0 2022.49 1960.21 15.74 o 4 6 0 362.47 353.16 5.22 o 5 6 0 3135.56 3115.77 28.38 o 6 6 0 270.97 274.30 7.24 o 7 6 0 90.40 86.94 7.01 o 8 6 0 112.93 114.80 8.20 o 9 6 0 17.31 8.37 5.08 o 10 6 0 984.60 1026.43 24.09 o -13 7 0 443.31 422.16 12.20 o -12 7 0 439.50 440.51 9.36 o -11 7 0 1555.35 1503.80 20.06 o -10 7 0 167.18 154.00 4.87 o -9 7 0 3869.01 3779.99 32.29 o -8 7 0 1608.53 1524.46 18.46 o -7 7 0 662.48 663.92 8.31 o -6 7 0 166.07 175.71 3.44 o -5 7 0 152.96 161.20 3.13 o -4 7 0 1914.87 1872.64 15.53 o -3 7 0 4111.98 4199.45 30.73 o -2 7 0 16.53 21.76 2.37 o -1 7 0 579.23 563.53 6.92 o 0 7 0 3559.42 3546.02 30.39 o 1 7 0 5124.95 5163.64 40.60 o 2 7 0 240.14 251.80 5.05 o 3 7 0 4704.86 4620.88 36.89 o 4 7 0 538.12 520.39 8.06 o 5 7 0 1759.33 1706.85 24.51 o 6 7 0 1855.75 1801.87 24.32 o 7 7 0 20.37 16.13 5.14 o 8 7 0 533.18 533.34 16.05 o 9 7 0 105.67 103.52 8.95 o -12 8 0 61.46 51.73 4.53 o -11 8 0 131.28 124.81 5.18 o -10 8 0 116.18 113.96 4.59 o -9 8 0 1889.31 1943.85 18.97 o -8 8 0 279.17 261.83 5.53 o -7 8 0 474.46 448.84 6.21 o -6 8 0 128.18 120.62 4.29 o -5 8 0 9.18 11.84 1.55 o -4 8 0 1762.82 1764.21 14.50 o -3 8 0 2827.01 2778.08 23.30 o -2 8 0 22.16 25.64 2.20 o -1 8 0 2652.81 2665.64 25.64 o 0 8 0 52.34 52.44 2.94 o 1 8 0 678.77 704.42 9.20 o 2 8 0 40.68 45.03 2.87 o 3 8 0 250.60 262.76 5.85 o 4 8 0 155.54 145.57 6.96 o 5 8 0 1208.72 1197.07 16.72 o 6 8 0 596.98 609.54 12.31 o 7 8 0 77.05 76.25 7.56 o 8 8 0 703.94 707.48 19.51 o -12 9 0 139.47 152.84 7.98 o -11 9 0 147.69 146.68 6.29 o -10 9 0 234.84 209.06 6.43 o -9 9 0 789.98 761.39 12.00 o -8 9 0 183.77 148.65 5.53 o -7 9 0 782.38 770.03 10.56 o -6 9 0 79.03 73.48 3.37 o -5 9 0 147.85 140.01 4.73 o -4 9 0 1188.58 1199.17 14.24 o -3 9 0 341.66 331.36 6.66 o -2 9 0 2147.98 2108.20 22.07 o -1 9 0 858.70 835.57 10.46 o 0 9 0 4.14 -1.02 1.96 o 1 9 0 346.94 360.37 6.98 o 2 9 0 23.60 14.28 2.33 o 3 9 0 635.91 655.73 9.80 o 4 9 0 0.36 3.07 3.00 o 5 9 0 180.90 185.63 7.62 o 6 9 0 23.99 22.86 4.05 o 7 9 0 206.81 203.31 11.73 o -12 10 0 10.17 0.07 4.87 o -11 10 0 909.28 907.68 15.78 o -10 10 0 179.04 166.88 8.21 o -9 10 0 128.88 147.46 7.55 o -8 10 0 31.56 28.46 5.42 o -7 10 0 837.71 833.51 12.03 o -6 10 0 552.99 518.87 9.25 o -5 10 0 0.75 -0.54 2.13 o -4 10 0 682.32 690.23 10.27 o -3 10 0 1.80 -2.18 2.18 o -2 10 0 2416.57 2314.02 27.61 o -1 10 0 4169.56 4078.83 39.12 o 0 10 0 20.18 10.94 2.72 o 1 10 0 1715.93 1765.53 18.67 o 2 10 0 57.15 42.11 3.73 o 3 10 0 602.83 611.14 11.23 o 4 10 0 206.23 208.80 7.27 o 5 10 0 103.94 119.20 6.80 o 6 10 0 28.18 13.16 4.15 o -11 11 0 2051.33 2099.32 37.67 o -10 11 0 807.82 846.51 24.94 o -9 11 0 193.16 184.67 10.97 o -8 11 0 167.13 135.19 7.57 o -7 11 0 276.56 263.48 7.36 o -6 11 0 599.81 569.95 10.22 o -5 11 0 14.94 17.32 2.99 o -4 11 0 0.81 -1.07 2.33 o -3 11 0 146.98 153.18 5.49 o -2 11 0 1491.02 1449.83 19.40 o -1 11 0 2305.93 2256.72 24.72 o 0 11 0 46.03 34.94 3.59 o 1 11 0 1709.39 1754.22 20.70 o 2 11 0 1.99 -3.23 3.23 o 3 11 0 868.51 904.24 16.78 o 4 11 0 134.55 153.99 7.56 o 5 11 0 34.99 42.42 5.80 o -10 12 0 842.96 882.88 18.85 o -9 12 0 503.83 513.83 13.81 o -8 12 0 469.93 482.24 13.30 o -7 12 0 94.69 76.37 4.67 o -6 12 0 638.33 629.81 11.35 o -5 12 0 111.63 99.69 5.23 o -4 12 0 46.33 37.25 3.87 o -3 12 0 149.39 150.15 5.94 o -2 12 0 30.50 24.94 3.43 o -1 12 0 987.01 1035.06 15.96 o 0 12 0 170.62 154.26 7.12 o 1 12 0 1882.86 1944.23 33.53 o 2 12 0 161.47 168.28 9.36 o 3 12 0 874.66 949.78 18.07 o -9 13 0 714.46 706.51 30.35 o -8 13 0 717.21 686.47 18.62 o -7 13 0 3.73 -1.64 6.39 o -6 13 0 542.94 535.34 10.99 o -5 13 0 19.18 11.46 3.42 o -4 13 0 162.99 158.92 6.88 o -3 13 0 706.19 727.54 15.51 o -2 13 0 124.78 133.21 6.04 o -1 13 0 272.19 261.49 8.28 o 0 13 0 64.94 68.68 5.29 o 1 13 0 421.29 449.22 12.12 o 2 13 0 338.31 384.25 12.81 o -7 14 0 15.62 10.68 3.74 o -6 14 0 358.17 371.03 9.84 o -5 14 0 69.36 60.76 5.15 o -4 14 0 165.13 151.38 7.33 o -3 14 0 789.50 831.18 17.34 o -2 14 0 451.73 469.52 12.30 o -1 14 0 212.60 208.70 8.26 o 1 -14 1 6.66 12.02 3.99 o 2 -14 1 649.07 713.86 16.78 o 3 -14 1 566.56 591.92 15.14 o 4 -14 1 2.71 -3.58 3.83 o 5 -14 1 390.27 418.62 11.26 o 6 -14 1 319.71 327.33 9.18 o 7 -14 1 411.48 394.41 11.38 o -2 -13 1 615.24 677.30 18.05 o -1 -13 1 65.10 55.12 6.45 o 0 -13 1 216.12 227.94 7.94 o 1 -13 1 1.27 2.04 3.17 o 2 -13 1 288.51 289.16 8.49 o 3 -13 1 657.09 672.73 13.98 o 4 -13 1 1.63 -3.00 3.00 o 5 -13 1 405.32 400.39 10.11 o 6 -13 1 63.00 54.18 4.66 o 7 -13 1 862.54 852.59 14.00 o 8 -13 1 1591.31 1610.32 39.10 o 9 -13 1 0.01 -3.77 3.77 o -3 -12 1 3.83 0.03 4.07 o -2 -12 1 2459.61 2628.26 35.08 o -1 -12 1 296.32 295.28 9.60 o 0 -12 1 76.02 80.07 5.18 o 1 -12 1 53.79 56.72 4.51 o 2 -12 1 327.40 339.10 8.52 o 3 -12 1 494.08 497.86 10.43 o 4 -12 1 45.57 38.49 3.91 o 5 -12 1 83.46 80.21 4.79 o 6 -12 1 45.99 48.33 4.61 o 7 -12 1 738.53 748.15 12.35 o 8 -12 1 830.57 812.73 17.40 o 9 -12 1 158.78 150.96 8.71 o 10 -12 1 948.33 934.14 19.43 o -5 -11 1 38.26 33.52 5.65 o -4 -11 1 1057.86 1128.98 21.50 o -3 -11 1 0.01 4.02 3.87 o -2 -11 1 2362.44 2449.27 32.35 o -1 -11 1 498.58 517.94 10.49 o 0 -11 1 752.45 777.55 12.98 o 1 -11 1 1137.15 1154.91 16.58 o 2 -11 1 6.77 -0.26 2.58 o 3 -11 1 111.39 112.97 4.96 o 4 -11 1 255.68 236.38 6.76 o 5 -11 1 23.89 25.49 3.21 o 6 -11 1 162.26 161.74 5.89 o 7 -11 1 6.75 0.75 2.45 o 8 -11 1 995.96 962.04 18.39 o 9 -11 1 389.46 385.10 12.96 o 10 -11 1 1645.86 1622.88 26.59 o 11 -11 1 59.99 57.81 7.33 o -6 -10 1 302.31 329.21 11.10 o -5 -10 1 11.47 8.50 3.81 o -4 -10 1 948.67 966.71 16.14 o -3 -10 1 77.78 73.52 4.44 o -2 -10 1 996.17 1002.95 12.75 o -1 -10 1 5.61 4.56 2.51 o 0 -10 1 1520.09 1562.54 21.87 o 1 -10 1 2381.61 2410.40 25.39 o 2 -10 1 332.84 314.13 7.11 o 3 -10 1 627.25 605.14 9.67 o 4 -10 1 157.12 146.56 5.06 o 5 -10 1 9.94 7.33 2.52 o 6 -10 1 1643.49 1599.88 19.28 o 7 -10 1 759.09 684.59 10.60 o 8 -10 1 114.90 120.96 7.73 o 9 -10 1 15.00 12.04 3.74 o 10 -10 1 1119.48 1097.14 19.81 o 11 -10 1 114.72 119.75 8.44 o 12 -10 1 492.39 548.88 15.63 o -7 -9 1 82.15 76.05 8.28 o -6 -9 1 72.37 65.13 5.94 o -5 -9 1 0.60 -1.54 2.80 o -4 -9 1 1110.44 1102.43 14.97 o -3 -9 1 728.55 720.71 10.42 o -2 -9 1 450.25 449.85 8.64 o -1 -9 1 75.07 92.60 3.86 o 0 -9 1 1846.08 1879.22 18.73 o 1 -9 1 3686.03 3660.66 41.30 o 2 -9 1 1411.28 1376.03 17.64 o 3 -9 1 301.92 295.30 6.85 o 4 -9 1 20.19 8.94 2.34 o 5 -9 1 657.37 661.73 9.63 o 6 -9 1 2039.02 2035.90 19.65 o 7 -9 1 1336.53 1288.28 14.98 o 8 -9 1 1658.44 1604.83 25.08 o 9 -9 1 357.16 348.60 7.81 o 10 -9 1 1422.93 1468.31 20.61 o 11 -9 1 380.26 383.74 10.18 o 12 -9 1 59.27 55.66 7.03 o -8 -8 1 520.62 515.26 16.63 o -7 -8 1 7.37 9.09 5.13 o -6 -8 1 250.78 247.96 12.05 o -5 -8 1 35.40 24.90 3.47 o -4 -8 1 1734.30 1728.22 18.37 o -3 -8 1 2076.75 2035.08 20.01 o -2 -8 1 22.56 19.44 2.40 o -1 -8 1 75.66 90.70 3.57 o 0 -8 1 661.16 711.44 8.60 o 1 -8 1 410.78 407.22 6.38 o 2 -8 1 1703.00 1676.62 16.29 o 3 -8 1 282.48 297.90 4.68 o 4 -8 1 331.52 348.58 4.87 o 5 -8 1 308.03 301.67 4.70 o 6 -8 1 3150.98 3192.07 25.52 o 7 -8 1 101.26 80.76 3.01 o 8 -8 1 2349.90 2327.50 21.65 o 9 -8 1 812.93 807.08 10.28 o 10 -8 1 703.62 687.77 10.23 o 11 -8 1 577.52 568.23 9.97 o 12 -8 1 91.81 97.17 5.26 o -9 -7 1 636.22 640.90 18.41 o -8 -7 1 459.44 483.24 15.32 o -7 -7 1 418.93 405.56 13.13 o -6 -7 1 1203.65 1190.85 19.83 o -5 -7 1 1.73 -1.03 2.37 o -4 -7 1 2333.14 2267.32 21.99 o -3 -7 1 1590.27 1575.86 15.94 o -2 -7 1 2693.32 2619.53 23.72 o -1 -7 1 1910.25 1902.35 18.07 o 0 -7 1 0.33 -1.63 1.63 o 1 -7 1 557.61 530.41 6.35 o 2 -7 1 989.99 975.72 9.34 o 3 -7 1 102.97 93.00 2.68 o 4 -7 1 151.85 168.74 3.13 o 5 -7 1 470.95 450.61 5.28 o 6 -7 1 425.37 450.61 5.90 o 7 -7 1 255.90 239.90 4.77 o 8 -7 1 4285.00 4272.38 35.68 o 9 -7 1 814.07 831.46 10.06 o 10 -7 1 534.17 546.17 8.62 o 11 -7 1 400.31 425.39 8.87 o 12 -7 1 777.08 748.78 12.68 o 13 -7 1 870.45 904.30 14.48 o -10 -6 1 204.10 192.02 11.22 o -9 -6 1 395.06 383.29 13.68 o -8 -6 1 75.33 60.57 6.57 o -7 -6 1 240.23 243.00 11.94 o -6 -6 1 1319.99 1291.75 26.59 o -5 -6 1 931.87 899.17 10.34 o -4 -6 1 2644.12 2578.77 20.34 o -3 -6 1 1883.77 1867.78 17.06 o -2 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