#------------------------------------------------------------------------------ #$Date: 2013-02-22 12:27:16 +0200 (Fri, 22 Feb 2013) $ #$Revision: 74188 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/70/2237022.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_2237022_Fobs loop_ _publ_author_name 'Knapp, Spring M. M.' 'Zakharov, Lev N.' 'Tyler, David R.' _publ_section_title ; Dichlorido(\h^6^-p-cymene)(ethoxydiphenylphosphane)ruthenium(II) ; _journal_coeditor_code SJ5274 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1465 _journal_volume 68 _journal_year 2012 _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 95.060 _cell_angle_gamma 90.000 _cell_length_a 13.1818 _cell_length_b 10.8481 _cell_length_c 16.6888 _exptl_crystal_F_000 1096.00 _reflns_d_resolution_high 0.7828 _[local]_cod_data_source_file sj5274Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' char12 in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 323.36 _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 20898.28 22787.84 211.88 o 4 0 0 19028.93 20756.38 236.40 o 6 0 0 21033.38 22705.80 204.71 o 8 0 0 6737.03 6941.14 119.01 o 10 0 0 214.91 263.87 32.90 o 12 0 0 7223.71 7522.46 155.02 o 14 0 0 1564.38 1615.09 79.21 o 16 0 0 39.77 -10.64 23.25 o 1 1 0 104564.04 111815.19 470.92 o 2 1 0 36.47 37.72 5.50 o 3 1 0 1644.82 1651.54 26.15 o 4 1 0 2518.08 2504.87 35.32 o 5 1 0 12400.94 12261.15 91.06 o 6 1 0 287.14 294.67 16.97 o 7 1 0 19957.58 21266.59 205.99 o 8 1 0 1247.68 1276.27 67.74 o 9 1 0 66.25 53.15 13.42 o 10 1 0 1516.53 1518.01 44.15 o 11 1 0 6267.60 6215.33 94.15 o 12 1 0 11.43 24.31 13.62 o 13 1 0 4304.23 4538.24 88.05 o 14 1 0 41.53 47.97 16.16 o 15 1 0 370.13 436.24 42.77 o 16 1 0 44.82 99.52 28.16 o 0 2 0 10958.12 11809.34 102.52 o 1 2 0 24.84 25.62 5.85 o 2 2 0 2332.83 2346.68 26.99 o 3 2 0 5837.04 6069.86 55.83 o 4 2 0 30.57 24.49 12.68 o 5 2 0 4560.16 4798.08 56.92 o 6 2 0 12551.88 12486.66 107.91 o 7 2 0 1124.95 1164.41 32.35 o 8 2 0 3150.06 3042.18 54.52 o 9 2 0 3418.64 3406.89 74.70 o 10 2 0 4655.13 4508.84 88.12 o 11 2 0 3.08 0.83 12.57 o 12 2 0 8686.30 8827.11 160.30 o 13 2 0 59.35 78.67 16.77 o 14 2 0 941.04 989.81 56.21 o 15 2 0 0.90 28.56 19.50 o 16 2 0 11.96 59.48 34.01 o 1 3 0 18472.73 18541.49 99.37 o 2 3 0 7565.96 7749.76 59.41 o 3 3 0 3190.75 3131.45 37.33 o 4 3 0 22.93 13.63 6.21 o 5 3 0 8118.53 8321.74 84.73 o 6 3 0 1118.50 1076.67 31.21 o 7 3 0 7464.19 7243.00 83.70 o 8 3 0 2275.32 2133.30 47.79 o 9 3 0 371.95 356.04 25.04 o 10 3 0 43.38 49.67 18.67 o 11 3 0 5611.33 5612.76 124.81 o 12 3 0 302.56 298.56 32.99 o 13 3 0 2078.92 1978.18 87.35 o 14 3 0 5.01 73.86 26.53 o 15 3 0 612.88 597.18 49.77 o 16 3 0 6.48 9.42 26.51 o 0 4 0 31333.87 32190.97 249.62 o 1 4 0 842.87 858.98 22.62 o 2 4 0 11832.55 11743.65 116.85 o 3 4 0 90.70 53.79 9.45 o 4 4 0 909.94 874.10 23.25 o 5 4 0 795.15 860.12 23.39 o 6 4 0 7841.41 7801.21 87.48 o 7 4 0 1489.52 1508.52 45.50 o 8 4 0 1418.00 1435.48 41.60 o 9 4 0 24.19 37.49 12.24 o 10 4 0 175.63 170.58 20.10 o 11 4 0 1237.39 1199.56 67.40 o 12 4 0 2136.01 2403.94 95.01 o 13 4 0 301.89 304.95 43.69 o 14 4 0 2567.67 2576.03 106.06 o 15 4 0 259.60 375.95 75.66 o 16 4 0 18.02 106.05 52.23 o 1 5 0 18787.82 19365.57 189.40 o 2 5 0 4.81 18.76 8.81 o 3 5 0 1612.48 1691.70 34.62 o 4 5 0 953.77 891.11 29.41 o 5 5 0 5739.40 5688.84 78.47 o 6 5 0 1.75 7.16 7.13 o 7 5 0 1181.68 1196.45 37.51 o 8 5 0 2207.32 2178.82 52.37 o 9 5 0 426.31 438.66 36.67 o 10 5 0 806.99 919.68 49.46 o 11 5 0 60.80 45.95 34.12 o 12 5 0 579.77 517.06 54.39 o 13 5 0 2398.34 2541.79 103.94 o 14 5 0 73.94 76.86 48.94 o 15 5 0 380.72 403.29 53.91 o 0 6 0 10702.66 10204.23 143.95 o 1 6 0 115.98 110.32 14.69 o 2 6 0 5664.92 5552.92 66.61 o 3 6 0 759.30 774.22 27.60 o 4 6 0 296.73 307.40 20.45 o 5 6 0 288.94 300.66 19.58 o 6 6 0 2638.89 2609.80 95.19 o 7 6 0 430.76 425.07 27.77 o 8 6 0 721.94 713.71 44.31 o 9 6 0 4628.91 4451.87 99.22 o 10 6 0 15.54 3.25 31.64 o 11 6 0 314.31 319.36 36.08 o 12 6 0 1171.59 1081.65 75.81 o 13 6 0 4.22 -32.28 21.52 o 14 6 0 426.59 381.04 52.67 o 15 6 0 50.82 27.98 38.49 o 1 7 0 1867.24 1907.75 56.38 o 2 7 0 3.53 -3.98 12.63 o 3 7 0 1105.12 1078.66 33.49 o 4 7 0 499.49 506.77 25.98 o 5 7 0 1910.16 1907.49 43.23 o 6 7 0 493.71 500.05 39.07 o 7 7 0 3364.99 3437.86 111.17 o 8 7 0 1725.25 1678.61 63.90 o 9 7 0 70.44 58.93 18.81 o 10 7 0 2073.87 2051.28 73.82 o 11 7 0 961.09 839.07 69.09 o 12 7 0 264.84 265.20 50.53 o 13 7 0 523.42 601.98 82.72 o 14 7 0 254.24 206.32 55.81 o 0 8 0 387.25 445.13 41.59 o 1 8 0 588.40 611.26 33.05 o 2 8 0 1118.65 1143.38 46.86 o 3 8 0 949.67 885.56 33.91 o 4 8 0 476.64 490.61 27.53 o 5 8 0 370.08 401.61 30.69 o 6 8 0 2292.10 2284.17 72.98 o 7 8 0 374.85 395.17 60.95 o 8 8 0 1448.73 1440.15 61.69 o 9 8 0 404.29 405.22 41.66 o 10 8 0 205.87 100.69 25.28 o 11 8 0 1512.11 1468.38 68.25 o 12 8 0 831.58 916.27 75.97 o 13 8 0 547.75 487.82 64.11 o 1 9 0 1105.08 1093.35 43.47 o 2 9 0 873.96 967.84 41.27 o 3 9 0 108.90 118.48 24.75 o 4 9 0 342.06 401.27 33.16 o 5 9 0 2027.91 1950.30 70.63 o 6 9 0 323.52 320.13 36.37 o 7 9 0 1415.36 1331.71 60.81 o 8 9 0 5.17 13.96 18.93 o 9 9 0 147.29 116.97 25.36 o 10 9 0 430.43 323.31 60.45 o 11 9 0 228.46 212.57 39.61 o 12 9 0 602.09 547.38 52.10 o 0 10 0 5807.60 5939.04 141.54 o 1 10 0 85.89 101.17 19.15 o 2 10 0 817.17 886.41 53.95 o 3 10 0 160.08 178.12 31.36 o 4 10 0 2335.97 2473.36 80.95 o 5 10 0 38.41 59.53 19.58 o 6 10 0 1801.86 1777.16 71.61 o 7 10 0 44.47 -6.92 17.02 o 8 10 0 672.79 568.89 50.60 o 9 10 0 587.34 548.00 49.85 o 10 10 0 43.79 73.97 23.05 o 11 10 0 324.20 312.16 40.03 o 1 11 0 3915.35 3998.94 104.67 o 2 11 0 296.60 334.71 38.40 o 3 11 0 263.10 289.80 36.75 o 4 11 0 332.19 341.28 48.15 o 5 11 0 1841.98 1789.65 90.68 o 6 11 0 43.95 31.64 23.97 o 7 11 0 2714.97 2720.64 129.84 o 8 11 0 344.49 277.14 38.20 o 9 11 0 547.85 518.57 65.54 o 10 11 0 361.45 322.33 43.93 o 0 12 0 904.15 1022.94 119.90 o 1 12 0 90.24 72.16 37.14 o 2 12 0 351.31 352.49 57.49 o 3 12 0 204.44 140.45 61.90 o 4 12 0 24.29 7.42 26.24 o 5 12 0 227.84 329.71 50.58 o 6 12 0 3304.76 3383.39 204.33 o 7 12 0 5.54 -37.03 24.69 o 8 12 0 2365.96 2310.91 92.84 o 1 13 0 348.51 333.59 62.60 o 2 13 0 15.56 -26.55 40.44 o 3 13 0 38.52 39.74 64.15 o 4 13 0 101.52 69.94 66.88 o 5 13 0 1271.01 1309.54 86.37 o -15 0 1 1190.26 1288.34 80.90 o -13 0 1 253.37 261.49 38.26 o -11 0 1 1049.86 1004.27 58.87 o -9 0 1 269.20 309.09 32.13 o -7 0 1 5123.31 5106.83 115.82 o -5 0 1 7219.73 6837.87 130.69 o -3 0 1 174.26 166.91 19.19 o -1 0 1 1494.32 1547.64 30.32 o 1 0 1 17928.47 19899.31 215.40 o 3 0 1 7577.67 7926.36 79.55 o 5 0 1 1978.96 1960.09 51.05 o 7 0 1 2237.58 2359.60 63.94 o 9 0 1 976.69 975.40 47.84 o 11 0 1 743.22 835.90 54.71 o 13 0 1 1937.79 1870.00 80.82 o 15 0 1 3763.55 4474.97 196.78 o -16 1 1 2317.01 2497.92 87.39 o -15 1 1 186.06 141.84 26.22 o -14 1 1 6.45 28.14 14.17 o -13 1 1 38.92 62.72 15.89 o -12 1 1 928.37 1000.76 43.13 o -11 1 1 317.33 343.23 27.30 o -10 1 1 970.28 1040.90 36.73 o -9 1 1 597.04 713.67 36.12 o -8 1 1 74.51 61.83 13.36 o -7 1 1 3216.82 3343.71 50.31 o -6 1 1 6850.78 6756.10 68.48 o -5 1 1 5003.39 5108.52 54.76 o -4 1 1 30001.95 32071.84 159.83 o -3 1 1 448.96 422.77 18.72 o -2 1 1 17117.24 17733.27 108.25 o -1 1 1 230.98 174.88 13.95 o 0 1 1 4748.51 5289.19 50.35 o 1 1 1 599.21 609.07 11.24 o 2 1 1 21911.88 22942.66 134.04 o 3 1 1 5150.04 5312.18 48.36 o 4 1 1 157.37 145.80 11.22 o 5 1 1 691.16 677.25 21.81 o 6 1 1 780.97 765.77 25.78 o 7 1 1 1035.31 1095.54 34.05 o 8 1 1 5089.08 5280.64 84.99 o 9 1 1 1103.21 1108.50 36.29 o 10 1 1 412.15 468.14 29.43 o 11 1 1 2.69 11.16 10.55 o 12 1 1 455.84 505.54 52.49 o 13 1 1 773.11 873.56 50.74 o 14 1 1 2290.03 2359.95 86.08 o 15 1 1 74.81 72.35 30.75 o 16 1 1 1661.50 1861.71 145.11 o -16 2 1 69.71 79.07 23.42 o -15 2 1 534.56 571.44 48.08 o -14 2 1 0.12 0.80 14.56 o -13 2 1 102.81 132.77 24.50 o -12 2 1 170.82 179.67 27.89 o -11 2 1 1892.62 2023.18 62.61 o -10 2 1 533.44 547.33 35.37 o -9 2 1 2823.50 2737.24 53.41 o -8 2 1 676.99 684.45 27.70 o -7 2 1 5870.70 5894.89 71.10 o -6 2 1 489.80 541.53 22.15 o -5 2 1 27954.46 28621.50 161.70 o -4 2 1 669.20 628.68 37.91 o -3 2 1 17481.04 18380.49 130.82 o -2 2 1 2211.12 2187.88 31.18 o -1 2 1 5791.95 5718.70 40.98 o 0 2 1 576.12 570.57 15.10 o 1 2 1 21016.96 21656.71 100.60 o 2 2 1 17198.86 18273.32 159.11 o 3 2 1 8522.97 8469.50 58.83 o 4 2 1 15.42 21.24 7.08 o 5 2 1 6854.49 6998.57 92.84 o 6 2 1 747.88 822.42 26.69 o 7 2 1 7209.37 6958.75 80.06 o 8 2 1 143.77 147.42 16.10 o 9 2 1 2678.86 2756.80 86.60 o 10 2 1 19.14 30.38 13.31 o 11 2 1 3.34 32.15 13.50 o 12 2 1 134.75 179.21 21.68 o 13 2 1 1973.58 1987.78 61.97 o 14 2 1 296.10 293.08 29.81 o 15 2 1 1096.69 1247.76 124.67 o 16 2 1 69.06 130.69 59.95 o -16 3 1 1211.66 1224.35 68.67 o -15 3 1 360.32 332.45 44.82 o -14 3 1 322.57 398.18 41.36 o -13 3 1 309.05 260.74 82.32 o -12 3 1 711.09 742.87 59.38 o -11 3 1 1534.70 1521.00 56.46 o -10 3 1 2051.26 2114.49 61.07 o -9 3 1 1382.23 1397.71 40.14 o -8 3 1 78.86 86.31 14.49 o -7 3 1 13.05 7.21 8.17 o -6 3 1 13933.39 13767.30 132.42 o -5 3 1 463.92 544.96 21.59 o -4 3 1 21711.57 22251.40 217.60 o -3 3 1 465.86 459.77 15.42 o -2 3 1 1735.76 1679.54 25.98 o -1 3 1 2042.04 2223.33 33.23 o 0 3 1 1015.27 979.22 22.72 o 1 3 1 17297.74 17895.34 98.55 o 2 3 1 2838.80 2694.13 34.91 o 3 3 1 5793.63 5811.88 53.25 o 4 3 1 27920.30 29960.66 148.35 o 5 3 1 31.13 51.10 10.22 o 6 3 1 18.31 23.47 9.48 o 7 3 1 23.72 26.03 9.59 o 8 3 1 10500.70 10702.60 110.57 o 9 3 1 148.14 155.70 18.80 o 10 3 1 1381.76 1395.41 50.64 o 11 3 1 118.25 128.80 21.45 o 12 3 1 338.72 329.06 33.98 o 13 3 1 0.66 21.56 19.15 o 14 3 1 1460.03 1568.10 77.94 o 15 3 1 11.86 -6.93 21.76 o 16 3 1 1416.05 1518.68 144.89 o -16 4 1 688.26 701.91 56.30 o -15 4 1 931.21 881.64 73.67 o -14 4 1 560.12 608.50 61.95 o -13 4 1 57.24 53.85 35.99 o -12 4 1 57.45 36.01 21.17 o -11 4 1 1948.75 1825.94 79.35 o -10 4 1 2386.99 2276.02 67.13 o -9 4 1 139.93 155.79 18.57 o -8 4 1 880.18 893.27 33.15 o -7 4 1 266.50 276.48 23.76 o -6 4 1 65.39 74.28 12.14 o -5 4 1 7754.19 7468.55 79.42 o -4 4 1 1791.47 1775.71 31.34 o -3 4 1 20643.03 21253.15 120.77 o -2 4 1 474.46 510.28 18.07 o -1 4 1 2091.78 2071.42 36.91 o 0 4 1 0.14 6.26 7.43 o 1 4 1 11254.70 11168.27 82.28 o 2 4 1 15745.66 16529.42 105.50 o 3 4 1 20109.62 20979.28 123.77 o 4 4 1 4262.02 4404.60 51.99 o 5 4 1 892.51 885.98 24.42 o 6 4 1 493.70 459.63 24.82 o 7 4 1 3861.23 3759.96 63.68 o 8 4 1 858.89 801.13 32.85 o 9 4 1 5141.66 5001.84 94.77 o 10 4 1 75.85 83.78 17.24 o 11 4 1 1334.73 1431.82 90.06 o 12 4 1 442.04 423.85 47.49 o 13 4 1 1435.55 1382.07 137.73 o 14 4 1 33.73 15.69 44.40 o 15 4 1 3423.19 3492.81 182.64 o -15 5 1 576.88 556.17 63.92 o -14 5 1 18.54 27.92 22.19 o -13 5 1 271.30 300.78 94.64 o -12 5 1 1407.13 1456.54 190.93 o -11 5 1 202.53 226.86 40.20 o -10 5 1 2058.79 2179.26 69.18 o -9 5 1 1308.68 1335.20 52.19 o -8 5 1 1.96 18.25 12.46 o -7 5 1 1122.06 1011.87 34.25 o -6 5 1 43.14 34.96 11.51 o -5 5 1 87.98 90.18 10.71 o -4 5 1 23890.49 24661.61 194.66 o -3 5 1 62.86 59.79 9.78 o -2 5 1 21864.66 22817.45 141.28 o -1 5 1 305.80 346.61 21.58 o 0 5 1 1126.55 1152.77 31.55 o 1 5 1 6147.26 6120.80 72.65 o 2 5 1 22837.89 23649.61 142.20 o 3 5 1 2550.26 2527.08 42.52 o 4 5 1 7207.62 7243.17 74.83 o 5 5 1 726.68 702.10 28.19 o 6 5 1 118.86 105.69 12.79 o 7 5 1 111.34 103.66 15.33 o 8 5 1 5484.24 5482.73 84.60 o 9 5 1 21.53 24.09 12.13 o 10 5 1 5068.96 5070.20 105.27 o 11 5 1 670.09 621.63 57.17 o 12 5 1 30.41 19.75 21.78 o 13 5 1 249.65 236.60 40.42 o 14 5 1 2969.67 2775.77 111.07 o 15 5 1 9.53 -3.86 23.44 o -15 6 1 858.70 941.58 78.60 o -14 6 1 111.68 139.84 33.51 o -13 6 1 20.64 19.24 21.11 o -12 6 1 173.54 119.00 30.76 o -11 6 1 2769.56 2518.58 80.54 o -10 6 1 290.57 280.23 33.15 o -9 6 1 2374.32 2195.30 70.54 o -8 6 1 3626.79 3472.38 85.30 o -7 6 1 41.78 40.42 17.05 o -6 6 1 124.86 99.99 15.63 o -5 6 1 2535.59 2529.23 57.99 o -4 6 1 3198.17 3266.53 50.91 o -3 6 1 21254.36 21370.87 140.41 o -2 6 1 33.73 15.48 8.96 o -1 6 1 2654.37 2695.32 86.99 o 0 6 1 2401.06 2266.31 47.27 o 1 6 1 6788.80 6597.98 81.65 o 2 6 1 5.58 0.63 12.21 o 3 6 1 15927.19 16092.70 122.40 o 4 6 1 162.00 152.86 15.84 o 5 6 1 1456.29 1397.46 35.56 o 6 6 1 2981.54 2895.99 59.86 o 7 6 1 576.08 573.61 31.68 o 8 6 1 1848.97 1846.68 53.10 o 9 6 1 7635.56 7350.43 129.80 o 10 6 1 62.67 62.59 18.78 o 11 6 1 1761.38 1739.57 82.55 o 12 6 1 30.72 10.96 21.97 o 13 6 1 730.51 700.25 67.81 o 14 6 1 62.03 44.33 30.26 o 15 6 1 3282.57 3544.80 203.93 o -14 7 1 490.86 460.57 59.52 o -13 7 1 71.45 81.80 35.37 o -12 7 1 181.02 141.86 37.57 o -11 7 1 37.83 20.25 18.71 o -10 7 1 4026.41 3660.33 118.25 o -9 7 1 188.93 166.75 42.78 o -8 7 1 959.95 925.35 52.38 o -7 7 1 1016.14 922.39 51.01 o -6 7 1 1186.39 1111.11 48.80 o -5 7 1 48.29 68.16 13.93 o -4 7 1 7142.46 6989.95 81.24 o -3 7 1 8.41 -7.71 10.74 o -2 7 1 2692.55 2621.99 58.16 o -1 7 1 97.08 97.95 18.13 o 0 7 1 196.15 191.90 23.69 o 1 7 1 828.90 751.06 32.15 o 2 7 1 6187.66 6125.56 103.47 o 3 7 1 310.33 280.12 21.13 o 4 7 1 9366.41 9365.27 97.74 o 5 7 1 1604.68 1607.03 40.17 o 6 7 1 89.26 80.60 15.00 o 7 7 1 1680.31 1525.40 58.47 o 8 7 1 5893.64 5751.59 116.15 o 9 7 1 389.49 405.93 39.29 o 10 7 1 4565.87 4417.15 146.43 o 11 7 1 15.54 16.04 19.95 o 12 7 1 334.42 277.98 60.80 o 13 7 1 70.14 85.04 58.36 o 14 7 1 1390.57 1395.00 93.34 o -13 8 1 91.17 195.44 46.16 o -12 8 1 68.69 78.45 30.70 o -11 8 1 1253.08 1336.61 67.69 o -10 8 1 10.78 -39.12 33.25 o -9 8 1 3731.54 3564.60 98.40 o -8 8 1 218.63 161.75 26.79 o -7 8 1 9.15 14.92 15.55 o -6 8 1 28.41 39.26 19.46 o -5 8 1 5569.31 5628.97 93.10 o -4 8 1 768.52 703.78 37.67 o -3 8 1 3236.84 3153.67 58.23 o -2 8 1 682.76 679.31 33.21 o -1 8 1 391.56 406.32 28.39 o 0 8 1 4.79 -0.76 12.10 o 1 8 1 1300.36 1253.60 41.94 o 2 8 1 1589.87 1523.66 46.68 o 3 8 1 11917.51 11828.06 130.03 o 4 8 1 2609.16 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