#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/08/2210894.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_2210894_Fobs loop_ _publ_author_name 'Elsegood, Mark R.J.' 'Smith, Martin B.' 'Sanchez-Ballester, Noelia M.' _publ_section_title ; Dichloro(\h^6^-p-cymene)(triphenylphosphine)ruthenium(II) ; _journal_coeditor_code BT2193 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m2838 _journal_page_last m2840 _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 96.568 _cell_angle_gamma 90.000 _cell_length_a 15.4858 _cell_length_b 9.1887 _cell_length_c 35.0089 _exptl_crystal_F_000 2320.00 _reflns_d_resolution_high 0.7335 _[local]_cod_data_source_file bt2193Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' nsb11 in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 738.26 _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 250031.67 248181.41 3108.02 o 4 0 0 79548.50 84104.27 858.01 o 6 0 0 2.25 -9.75 23.32 o 8 0 0 12215.17 13312.75 194.40 o 10 0 0 4978.78 4859.34 112.31 o 12 0 0 49115.64 50826.85 608.89 o 14 0 0 17117.37 16725.10 307.41 o 16 0 0 1011.71 902.63 75.27 o 18 0 0 1965.82 1914.05 101.71 o 1 1 0 120970.45 125006.88 1141.97 o 2 1 0 31597.12 32753.12 203.08 o 3 1 0 15941.26 17028.96 113.17 o 4 1 0 48560.58 50451.09 342.43 o 5 1 0 1299.66 1169.50 21.49 o 6 1 0 93222.94 96451.86 580.28 o 7 1 0 372.00 356.03 17.30 o 8 1 0 58626.18 60453.37 468.88 o 9 1 0 1899.76 1863.19 46.19 o 10 1 0 5071.41 5122.29 82.03 o 11 1 0 1642.83 1518.88 47.19 o 12 1 0 210.84 196.93 28.60 o 13 1 0 15091.78 15116.97 179.67 o 14 1 0 876.40 826.24 49.48 o 15 1 0 1271.12 1203.48 61.31 o 16 1 0 825.46 927.38 55.50 o 17 1 0 310.53 194.58 37.86 o 18 1 0 2209.25 2181.48 76.26 o 19 1 0 1736.16 1730.39 72.68 o 0 2 0 11732.69 12346.91 163.07 o 1 2 0 395.94 399.94 15.11 o 2 2 0 1793.28 1815.11 25.13 o 3 2 0 6295.99 6174.38 54.03 o 4 2 0 98.55 114.96 10.20 o 5 2 0 16900.15 16096.19 116.94 o 6 2 0 12.25 4.79 9.25 o 7 2 0 28069.73 27274.85 200.23 o 8 2 0 36.30 34.31 10.90 o 9 2 0 9647.81 9159.40 116.39 o 10 2 0 485.65 557.70 33.63 o 11 2 0 1023.71 992.06 41.64 o 12 2 0 12.04 21.68 21.38 o 13 2 0 1035.78 1011.32 45.58 o 14 2 0 3315.15 3241.54 78.52 o 15 2 0 2448.92 2292.62 69.83 o 16 2 0 3714.46 3718.61 90.91 o 17 2 0 2015.52 2034.10 71.65 o 18 2 0 146.27 143.76 38.11 o 19 2 0 1569.76 1608.02 70.05 o 1 3 0 7617.74 7353.17 63.73 o 2 3 0 302.46 313.95 20.45 o 3 3 0 8852.34 9206.84 113.86 o 4 3 0 410.96 386.73 17.34 o 5 3 0 2964.36 2955.64 39.93 o 6 3 0 170.04 119.64 13.85 o 7 3 0 1572.16 1606.18 50.77 o 8 3 0 3.18 -11.15 11.15 o 9 3 0 551.83 515.89 22.56 o 10 3 0 52.30 39.52 21.17 o 11 3 0 874.80 849.42 40.96 o 12 3 0 82.28 83.08 35.92 o 13 3 0 1292.74 1297.70 52.62 o 14 3 0 165.12 207.37 34.79 o 15 3 0 1394.23 1332.45 56.87 o 16 3 0 57.28 42.45 32.44 o 17 3 0 715.73 685.65 66.65 o 18 3 0 7.32 -27.33 33.59 o 19 3 0 55.86 49.75 56.09 o 0 4 0 1414.35 1408.27 39.64 o 1 4 0 184.97 190.05 15.45 o 2 4 0 503.05 460.41 19.79 o 3 4 0 131.70 220.66 29.72 o 4 4 0 945.36 924.37 28.78 o 5 4 0 810.88 834.61 26.94 o 6 4 0 486.96 523.01 22.82 o 7 4 0 735.40 688.27 37.63 o 8 4 0 16.41 1.79 13.34 o 9 4 0 52.49 25.31 14.77 o 10 4 0 428.20 394.27 38.63 o 11 4 0 146.71 119.74 26.50 o 12 4 0 427.47 448.61 40.59 o 13 4 0 992.10 947.71 47.00 o 14 4 0 450.25 407.51 42.03 o 15 4 0 2.32 6.12 30.01 o 16 4 0 57.26 10.51 31.49 o 17 4 0 80.40 81.96 37.51 o 18 4 0 13.19 -23.76 41.70 o 19 4 0 23.10 59.58 67.41 o 1 5 0 2149.89 2277.73 38.48 o 2 5 0 9085.07 9139.08 90.67 o 3 5 0 3029.00 2793.70 43.74 o 4 5 0 23069.14 23256.07 183.19 o 5 5 0 1803.81 1822.96 37.51 o 6 5 0 12527.43 12387.64 112.94 o 7 5 0 1224.88 1169.02 32.30 o 8 5 0 7021.81 7160.49 82.70 o 9 5 0 853.04 778.68 29.87 o 10 5 0 5358.92 5226.39 91.94 o 11 5 0 19.88 36.29 30.20 o 12 5 0 479.27 445.79 53.62 o 13 5 0 25.05 21.93 27.60 o 14 5 0 1069.55 953.81 50.55 o 15 5 0 170.41 163.59 44.63 o 16 5 0 1728.11 1673.01 67.48 o 17 5 0 3.97 -2.15 37.98 o 18 5 0 1873.17 1871.49 113.24 o 19 5 0 61.26 60.32 97.32 o 0 6 0 3443.58 3100.27 68.62 o 1 6 0 3014.04 2933.81 47.53 o 2 6 0 2574.48 2376.57 43.45 o 3 6 0 19681.64 19902.41 159.41 o 4 6 0 1691.90 1482.75 36.63 o 5 6 0 4575.88 4335.95 61.82 o 6 6 0 1.48 27.82 30.29 o 7 6 0 452.05 526.00 41.61 o 8 6 0 6016.86 6133.24 87.67 o 9 6 0 4377.04 4199.14 65.98 o 10 6 0 4779.93 4770.19 90.90 o 11 6 0 1470.96 1339.13 52.26 o 12 6 0 7096.28 6842.93 192.84 o 13 6 0 648.84 619.34 51.58 o 14 6 0 3178.93 2949.03 94.33 o 15 6 0 3316.68 3202.62 102.27 o 16 6 0 956.60 1072.01 75.32 o 17 6 0 5448.62 5488.80 192.10 o 1 7 0 7834.83 8055.44 100.85 o 2 7 0 110.06 86.79 22.46 o 3 7 0 7474.08 7382.75 96.79 o 4 7 0 2842.07 2867.43 59.82 o 5 7 0 13174.77 13295.82 142.21 o 6 7 0 1201.18 985.53 39.25 o 7 7 0 3945.20 3945.70 71.85 o 8 7 0 234.98 204.99 37.73 o 9 7 0 18180.55 18324.13 201.62 o 10 7 0 1044.51 994.55 67.29 o 11 7 0 17019.99 16987.77 242.13 o 12 7 0 752.35 775.71 61.89 o 13 7 0 6448.57 6156.08 137.99 o 14 7 0 27.42 -32.79 43.33 o 15 7 0 803.13 889.70 87.44 o 16 7 0 77.39 108.10 59.67 o 0 8 0 9638.57 9758.99 336.04 o 1 8 0 4577.30 4566.30 89.93 o 2 8 0 7218.99 7355.31 117.00 o 3 8 0 8103.13 7927.43 122.55 o 4 8 0 3802.51 3927.37 96.63 o 5 8 0 16065.43 16529.40 195.05 o 6 8 0 0.12 -3.25 26.72 o 7 8 0 21145.33 20278.91 327.97 o 8 8 0 3751.83 3756.09 85.32 o 9 8 0 770.92 846.05 66.99 o 10 8 0 435.46 389.26 91.23 o 11 8 0 357.15 269.14 86.16 o 12 8 0 337.79 235.69 81.10 o 13 8 0 421.45 506.35 107.96 o 14 8 0 1.92 -81.60 81.60 o 15 8 0 4808.89 4285.94 201.73 o 1 9 0 0.02 -26.42 26.42 o 2 9 0 2026.03 1984.28 64.00 o 3 9 0 23.80 -32.86 32.86 o 4 9 0 3857.32 3825.63 103.25 o 5 9 0 501.03 545.31 56.12 o 6 9 0 10949.93 10773.91 182.48 o 7 9 0 0.72 -33.46 33.46 o 8 9 0 779.97 775.21 106.27 o 9 9 0 2569.68 2664.94 130.91 o 10 9 0 224.02 48.15 74.51 o 11 9 0 3098.13 3207.36 181.96 o 12 9 0 439.27 442.99 104.92 o 13 9 0 624.88 565.14 117.59 o 0 10 0 867.11 730.88 124.69 o 1 10 0 1.07 -40.32 46.22 o 2 10 0 320.19 338.27 68.51 o 3 10 0 12.07 -41.23 44.62 o 4 10 0 242.28 214.47 75.27 o 5 10 0 400.25 419.33 70.24 o 6 10 0 118.90 184.43 57.00 o 7 10 0 68.56 29.33 39.27 o 8 10 0 54.47 39.17 47.46 o 9 10 0 516.77 346.81 74.75 o 10 10 0 366.83 448.56 110.49 o 11 10 0 1539.25 1356.34 133.81 o 12 10 0 842.40 997.99 145.97 o 1 11 0 492.66 528.52 85.09 o 2 11 0 24.67 -53.75 53.75 o 3 11 0 342.38 337.14 74.98 o 4 11 0 3.92 -44.31 57.22 o 5 11 0 44.50 23.85 59.02 o 6 11 0 51.67 -24.29 79.32 o 7 11 0 3.75 -68.17 68.17 o 8 11 0 144.73 66.51 151.30 o 9 11 0 72.32 108.47 108.47 o -19 0 1 396.34 452.16 93.77 o -17 0 1 31.11 39.10 41.91 o -15 0 1 1350.73 1302.97 77.81 o -13 0 1 575.34 637.64 61.27 o -11 0 1 11.05 -4.76 25.42 o -9 0 1 10.63 9.07 20.58 o -7 0 1 296.90 341.48 32.19 o -5 0 1 309.79 330.78 15.31 o -3 0 1 425.51 494.11 48.49 o 1 0 1 13.82 4.82 2.87 o 3 0 1 107.43 45.98 17.74 o 5 0 1 337.12 327.14 36.24 o 7 0 1 544.18 531.82 33.19 o 9 0 1 73.28 50.08 24.07 o 11 0 1 1.20 -22.02 22.02 o 13 0 1 47.70 26.35 41.56 o 15 0 1 258.39 219.39 49.17 o 17 0 1 467.53 468.69 114.04 o 19 0 1 1592.70 1711.81 151.55 o -19 1 1 1.18 -34.34 34.34 o -18 1 1 128.52 81.69 37.42 o -17 1 1 204.86 161.63 36.94 o -16 1 1 260.69 217.87 36.79 o -15 1 1 40.66 16.19 28.88 o -14 1 1 101.50 70.65 29.34 o -13 1 1 1639.41 1597.73 54.25 o -12 1 1 291.48 286.15 31.42 o -11 1 1 104.15 65.01 20.56 o -10 1 1 2820.26 2686.95 58.00 o -9 1 1 621.34 620.12 29.41 o -8 1 1 14809.77 14958.80 144.15 o -7 1 1 3447.39 3375.20 59.94 o -6 1 1 23453.72 24333.60 164.77 o -5 1 1 5634.84 5477.08 55.19 o -4 1 1 12905.07 13496.01 100.38 o -3 1 1 324.34 328.96 10.75 o -2 1 1 171.17 171.43 7.32 o -1 1 1 23932.83 24753.63 157.40 o 0 1 1 13395.68 13549.54 91.13 o 1 1 1 10297.04 10730.98 72.82 o 2 1 1 18631.15 18923.56 122.37 o 3 1 1 1482.22 1470.39 19.98 o 4 1 1 7706.00 7583.87 60.14 o 5 1 1 136.49 166.11 10.00 o 6 1 1 10657.28 10946.24 95.22 o 7 1 1 6.16 -3.01 11.53 o 8 1 1 4206.83 4115.76 66.01 o 9 1 1 1804.10 1736.25 44.56 o 10 1 1 313.40 330.51 28.03 o 11 1 1 1967.66 1937.29 54.99 o 12 1 1 3217.22 3290.41 72.61 o 13 1 1 3026.69 2928.95 72.08 o 14 1 1 1190.16 1126.04 50.64 o 15 1 1 246.81 290.95 53.55 o 16 1 1 533.81 497.33 47.37 o 17 1 1 126.28 95.55 34.29 o 18 1 1 0.00 -30.61 30.61 o 19 1 1 377.75 424.40 51.27 o -19 2 1 2651.70 2637.37 87.11 o -18 2 1 38.19 -18.66 32.67 o -17 2 1 1745.29 1691.07 65.46 o -16 2 1 213.85 175.33 35.29 o -15 2 1 397.77 327.42 63.87 o -14 2 1 2818.27 2768.32 72.85 o -13 2 1 2951.71 2869.02 71.15 o -12 2 1 131.75 124.74 27.01 o -11 2 1 15930.25 15920.38 175.49 o -10 2 1 1103.88 1157.35 40.54 o -9 2 1 30605.44 30545.69 213.32 o -8 2 1 54.32 40.59 11.07 o -7 2 1 54103.87 54680.36 345.32 o -6 2 1 1028.19 1104.92 22.95 o -5 2 1 35167.21 35657.72 230.14 o -4 2 1 8847.20 9032.30 72.83 o -3 2 1 4044.69 4337.97 42.31 o -2 2 1 10876.25 11165.55 82.03 o -1 2 1 29100.35 29911.82 234.98 o 0 2 1 873.43 854.19 15.88 o 1 2 1 17871.65 18038.16 120.92 o 2 2 1 1560.18 1537.66 22.93 o 3 2 1 54890.72 55881.98 341.76 o 4 2 1 4.80 20.75 7.66 o 5 2 1 19576.56 18657.49 132.12 o 6 2 1 27142.56 29315.68 196.41 o 7 2 1 26856.79 27131.88 186.95 o 8 2 1 2035.24 1936.61 31.66 o 9 2 1 399.76 388.16 60.50 o 10 2 1 553.16 493.94 32.11 o 11 2 1 5250.98 5070.05 87.33 o 12 2 1 29.19 21.00 22.14 o 13 2 1 8632.89 8605.12 128.45 o 14 2 1 494.34 509.18 48.21 o 15 2 1 6317.80 6199.98 115.26 o 16 2 1 537.82 657.86 51.13 o 17 2 1 2681.20 2560.34 79.33 o 18 2 1 519.13 595.34 54.71 o 19 2 1 966.12 984.88 68.78 o -19 3 1 216.70 128.87 59.47 o -18 3 1 2736.23 2402.15 81.08 o -17 3 1 153.61 81.86 36.63 o -16 3 1 4577.23 4617.94 102.32 o -15 3 1 10459.99 10285.71 153.28 o -14 3 1 131.27 102.53 30.65 o -13 3 1 27723.49 27586.30 276.55 o -12 3 1 11628.66 11031.69 144.53 o -11 3 1 2498.21 2401.16 60.39 o -10 3 1 24018.44 23603.76 228.51 o -9 3 1 2330.95 2367.78 40.23 o -8 3 1 4278.57 4216.95 53.05 o -7 3 1 2985.83 2782.83 41.21 o -6 3 1 9583.60 9494.88 84.33 o -5 3 1 37574.14 39281.79 256.44 o -4 3 1 16504.96 16680.66 123.36 o -3 3 1 61677.36 62760.64 387.01 o -2 3 1 4105.10 3996.53 43.29 o -1 3 1 217489.45 218196.80 1334.94 o 0 3 1 126.96 145.66 11.50 o 1 3 1 24082.27 23374.02 157.77 o 2 3 1 34768.37 35671.79 230.08 o 3 3 1 22902.78 23933.55 164.35 o 4 3 1 5938.03 5426.70 55.67 o 5 3 1 3435.56 3351.80 42.96 o 6 3 1 177.80 84.24 12.67 o 7 3 1 59287.77 62791.87 396.83 o 8 3 1 1360.34 1308.95 29.39 o 9 3 1 14225.97 13130.31 146.83 o 10 3 1 1436.11 1576.43 48.27 o 11 3 1 22330.58 22440.78 227.34 o 12 3 1 137.98 109.42 26.30 o 13 3 1 5959.24 5957.17 104.93 o 14 3 1 21.58 -11.85 27.29 o 15 3 1 1.17 -6.93 29.83 o 16 3 1 4731.84 4688.50 104.19 o 17 3 1 864.10 811.39 122.25 o 18 3 1 1455.46 1435.43 65.44 o 19 3 1 7098.75 7590.75 211.78 o -19 4 1 848.44 787.26 121.14 o -18 4 1 396.53 331.50 50.26 o -17 4 1 582.04 478.17 50.39 o -16 4 1 360.97 350.44 43.66 o -15 4 1 723.10 544.82 49.97 o -14 4 1 12457.90 11891.42 164.43 o -13 4 1 258.02 186.71 32.78 o -12 4 1 3763.50 3603.23 78.88 o -11 4 1 691.73 639.79 40.19 o -10 4 1 2051.11 1987.83 53.90 o -9 4 1 1948.46 1751.97 37.30 o -8 4 1 1191.99 1268.75 31.59 o -7 4 1 17447.45 17643.93 141.39 o -6 4 1 18139.81 18399.06 143.73 o -5 4 1 2434.32 2403.99 39.08 o -4 4 1 69271.90 69158.35 431.47 o -3 4 1 3506.73 3736.14 46.91 o -2 4 1 117759.37 119276.16 775.56 o -1 4 1 10398.84 10310.90 87.08 o 0 4 1 82931.19 85725.09 521.31 o 1 4 1 481.89 325.14 24.71 o 2 4 1 3127.51 2466.08 36.64 o 3 4 1 5930.54 5315.37 58.00 o 4 4 1 33374.70 35677.00 240.46 o 5 4 1 37671.33 40049.34 267.71 o 6 4 1 1118.69 1234.51 29.38 o 7 4 1 13990.16 14132.25 120.18 o 8 4 1 7979.78 7528.82 80.07 o 9 4 1 5205.69 5265.04 74.50 o 10 4 1 18303.27 17734.84 190.51 o 11 4 1 2.70 -19.99 19.99 o 12 4 1 18537.32 18090.26 204.09 o 13 4 1 13074.33 12738.25 167.65 o 14 4 1 141.15 218.42 77.06 o 15 4 1 4063.39 3976.43 93.84 o 16 4 1 1047.63 1000.65 58.54 o 17 4 1 877.23 1041.71 81.17 o 18 4 1 3349.33 3445.64 99.46 o 19 4 1 1186.80 989.70 103.91 o -19 5 1 490.53 414.61 118.10 o -18 5 1 1665.29 2019.30 163.71 o -17 5 1 473.67 442.40 50.91 o -16 5 1 1352.56 1330.53 61.73 o -15 5 1 715.51 671.96 86.18 o -14 5 1 0.67 -13.06 27.32 o -13 5 1 11.53 -25.10 25.10 o -12 5 1 10489.21 10280.20 144.80 o -11 5 1 84.05 36.94 23.79 o -10 5 1 17954.62 17978.43 196.12 o -9 5 1 3522.72 3454.84 55.91 o -8 5 1 26784.22 27345.15 207.55 o -7 5 1 657.22 639.72 25.66 o -6 5 1 16611.44 16110.71 135.47 o -5 5 1 68.64 114.08 16.96 o -4 5 1 10854.77 10996.86 93.94 o -3 5 1 3895.15 3452.93 48.85 o -2 5 1 4280.52 4466.56 55.29 o -1 5 1 20426.87 22494.23 166.06 o 0 5 1 11936.85 12765.94 107.90 o 1 5 1 54.22 62.84 14.03 o 2 5 1 30312.64 30071.45 211.12 o 3 5 1 3879.19 3633.10 50.26 o 4 5 1 70265.37 70821.79 448.61 o 5 5 1 6862.96 6845.46 75.63 o 6 5 1 16476.31 16114.62 135.91 o 7 5 1 4068.78 3920.61 57.25 o 8 5 1 1332.95 1270.90 39.67 o 9 5 1 387.16 340.15 34.08 o 10 5 1 725.75 717.91 42.37 o 11 5 1 253.48 244.99 31.26 o 12 5 1 2054.33 1915.21 61.35 o 13 5 1 1332.81 1408.84 54.96 o 14 5 1 10745.66 10293.74 155.48 o 15 5 1 5352.46 5264.92 179.60 o 16 5 1 9540.61 9685.15 212.89 o 17 5 1 1892.58 2060.39 77.33 o 18 5 1 6154.85 5869.13 348.46 o 19 5 1 1490.46 1354.82 149.52 o -17 6 1 1400.27 1480.01 127.73 o -16 6 1 2528.32 2547.81 95.16 o -15 6 1 1983.34 1849.53 88.76 o -14 6 1 641.20 734.74 67.57 o -13 6 1 71.77 64.31 37.86 o -12 6 1 738.63 768.96 59.85 o -11 6 1 141.11 150.50 32.06 o -10 6 1 49.73 89.84 27.16 o -9 6 1 2698.70 2578.08 52.33 o -8 6 1 180.09 162.06 23.16 o -7 6 1 206.80 227.37 29.35 o -6 6 1 10874.26 10771.54 107.70 o -5 6 1 579.92 599.83 29.10 o -4 6 1 8449.19 8291.18 88.31 o -3 6 1 3329.14 3326.90 52.39 o -2 6 1 2885.87 2698.92 45.92 o -1 6 1 648.89 622.67 25.49 o 0 6 1 1284.91 1187.73 31.26 o 1 6 1 1293.42 1213.15 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