#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/66/2206631.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_2206631_Fobs loop_ _publ_author_name 'Gavi\~no, Rub\'en' 'Pellegrini, Sylvain' 'Castanet, Yves' 'Mortreux, Andr\'e' _publ_section_title ; Di-\m-propionato-bis[dicarbonyl(triphenylphosphine)ruthenium(I)](Ru{---Ru}) ; _journal_coeditor_code BT6705 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1762 _journal_page_last m1764 _journal_volume 61 _journal_year 2005 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 101.970 _cell_angle_gamma 90.000 _cell_length_a 24.6430 _cell_length_b 9.3940 _cell_length_c 18.8570 _exptl_crystal_F_000 1992.00 _reflns_d_resolution_high 0.8407 _[local]_cod_data_source_file bt6705Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' bis[Dicarbonyl-(m2-propionato-O,O')-triphenylphosphine-ruthenium(i)]' _shelx_refln_list_code 4 _shelx_f_calc_maximum 475.96 _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+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -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 4 0 0 3582.79 3309.70 174.36 o 6 0 0 27.58 10.96 141.99 o 8 0 0 3154.57 2602.34 231.26 o 10 0 0 60687.58 58846.33 1078.52 o 12 0 0 85260.46 83045.24 1429.85 o 14 0 0 4391.12 3855.22 362.81 o 16 0 0 3455.57 3109.24 353.42 o 18 0 0 464.87 425.98 187.41 o 20 0 0 22850.09 23046.25 625.92 o 22 0 0 7711.75 7710.97 334.62 o 24 0 0 502.90 502.20 143.04 o 26 0 0 3761.63 4030.63 187.41 o 28 0 0 3462.46 3565.50 166.53 o 1 1 0 154130.11 133911.22 824.81 o 3 1 0 11404.71 10969.51 295.47 o 5 1 0 662.96 1027.36 176.45 o 7 1 0 61931.59 59782.34 924.00 o 9 1 0 27244.47 25317.63 690.13 o 11 1 0 12865.85 11068.70 553.36 o 13 1 0 12360.79 12997.61 611.82 o 15 1 0 577.02 579.46 231.78 o 17 1 0 1495.35 1707.57 271.46 o 19 1 0 15360.89 15890.21 565.36 o 21 1 0 11510.02 11539.57 444.77 o 23 1 0 3019.77 2794.45 226.56 o 25 1 0 227.41 350.29 110.15 o 27 1 0 2553.74 2539.18 147.21 o 0 2 0 153549.59 144639.03 1249.75 o 2 2 0 1392.79 1309.26 243.27 o 4 2 0 3545.03 4107.37 292.86 o 6 2 0 836.25 582.07 235.44 o 8 2 0 24846.64 23607.44 679.69 o 10 2 0 22094.13 20619.84 703.70 o 12 2 0 36125.91 36749.66 1006.48 o 14 2 0 2869.63 3056.51 339.84 o 16 2 0 487.68 510.55 233.87 o 18 2 0 8488.19 8479.41 430.68 o 20 2 0 16401.16 16600.70 527.78 o 22 2 0 2637.94 2734.42 220.82 o 24 2 0 482.02 502.20 123.20 o 26 2 0 47.97 -14.09 101.80 o 28 2 0 2682.26 3104.02 158.70 o 1 3 0 1636.48 1784.31 358.64 o 3 3 0 435.98 637.93 257.89 o 5 3 0 28.71 -16.71 235.44 o 7 3 0 15762.83 15489.81 594.60 o 9 3 0 12930.62 11768.74 559.10 o 11 3 0 12972.23 13681.48 648.37 o 13 3 0 8788.41 8296.69 507.94 o 15 3 0 131.69 450.52 194.72 o 17 3 0 655.62 1117.15 220.82 o 19 3 0 12469.87 12079.35 477.66 o 21 3 0 1818.32 2110.06 219.78 o 23 3 0 521.11 860.31 140.43 o 25 3 0 0.07 74.13 103.88 o 27 3 0 4.30 153.48 103.36 o 0 4 0 100.03 -170.71 300.17 o 2 4 0 1616.11 1429.85 369.60 o 4 4 0 19181.66 20455.40 718.84 o 6 4 0 3744.76 3926.74 387.87 o 8 4 0 4091.06 3911.08 406.66 o 10 4 0 238.02 181.67 279.81 o 12 4 0 638.91 490.71 269.89 o 14 4 0 3483.13 3646.93 373.78 o 16 4 0 1363.06 1659.03 259.45 o 18 4 0 3181.60 2940.62 287.12 o 20 4 0 432.79 435.38 194.72 o 22 4 0 482.50 481.32 155.04 o 24 4 0 11.81 54.81 110.15 o 26 4 0 692.05 817.51 118.50 o 1 5 0 45.50 -374.30 385.26 o 3 5 0 274.41 785.66 343.50 o 5 5 0 1644.06 1448.12 400.92 o 7 5 0 13.61 158.18 283.99 o 9 5 0 5136.32 5744.99 447.91 o 11 5 0 6036.70 5690.18 462.52 o 13 5 0 405.23 278.77 230.22 o 15 5 0 266.39 110.15 234.39 o 17 5 0 330.60 382.65 203.59 o 19 5 0 29.51 26.62 176.97 o 21 5 0 364.96 264.15 172.27 o 23 5 0 986.81 1286.29 137.82 o 25 5 0 12.64 -106.50 106.50 o 0 6 0 15246.02 15170.32 699.00 o 2 6 0 8783.71 9274.99 620.18 o 4 6 0 2948.65 2537.09 413.97 o 6 6 0 900.68 521.51 351.85 o 8 6 0 9251.55 9678.00 522.56 o 10 6 0 7341.33 6680.48 468.79 o 12 6 0 4463.08 4387.70 363.86 o 14 6 0 1141.78 1714.88 240.14 o 16 6 0 1200.97 1229.39 216.64 o 18 6 0 1441.93 1204.86 215.60 o 20 6 0 1350.79 1413.15 172.27 o 22 6 0 224.29 244.31 124.24 o 24 6 0 524.47 371.69 130.51 o 1 7 0 14659.00 15271.07 661.94 o 3 7 0 14212.15 14258.85 642.10 o 5 7 0 179.32 239.09 308.52 o 7 7 0 10922.20 9735.94 507.94 o 9 7 0 20424.03 21032.25 611.82 o 11 7 0 3273.40 3204.25 328.88 o 13 7 0 40.53 -49.59 205.68 o 15 7 0 787.82 382.13 193.67 o 17 7 0 2181.69 1895.51 210.38 o 19 7 0 5603.22 5903.17 231.78 o 21 7 0 2562.70 2586.16 167.05 o 0 8 0 9599.94 10228.22 475.57 o 2 8 0 10939.67 11714.97 533.00 o 4 8 0 2594.12 2957.33 337.23 o 6 8 0 4490.97 4322.97 362.29 o 8 8 0 9767.47 9531.83 401.44 o 10 8 0 5074.71 4397.10 311.65 o 12 8 0 2990.31 3353.55 241.70 o 14 8 0 2395.48 2562.67 207.25 o 16 8 0 346.73 30.80 166.01 o 18 8 0 5898.52 5778.92 215.08 o 20 8 0 3974.02 4337.06 200.98 o 1 9 0 8546.60 8679.34 386.83 o 3 9 0 5797.20 5621.79 345.06 o 5 9 0 12.27 335.15 203.07 o 7 9 0 2539.62 2347.07 254.75 o 9 9 0 10626.39 10195.33 336.19 o 11 9 0 6672.28 6378.74 273.55 o 13 9 0 2667.03 2667.07 196.28 o 15 9 0 682.92 842.04 151.39 o 0 10 0 4639.70 4319.83 262.06 o 2 10 0 4653.49 4941.06 265.19 o 4 10 0 230.16 342.98 188.45 o 6 10 0 195.02 -176.97 176.97 o 8 10 0 1334.65 1232.52 191.06 o 10 10 0 5809.07 6170.97 238.57 o 12 10 0 3330.10 3237.14 207.25 o 1 11 0 4016.00 3768.57 223.43 o 3 11 0 45.19 104.41 174.88 o 5 11 0 146.72 370.12 164.44 o -27 1 1 849.68 863.97 120.59 o -25 1 1 534.36 565.89 124.77 o -23 1 1 2167.17 1886.63 197.33 o -21 1 1 2318.85 1991.04 241.18 o -19 1 1 245.60 154.00 186.89 o -17 1 1 6513.05 6829.78 423.37 o -15 1 1 2511.30 1709.66 330.97 o -13 1 1 4583.59 4305.22 408.75 o -11 1 1 31916.17 30698.23 833.17 o -9 1 1 6429.87 5780.49 340.37 o -7 1 1 3166.63 3394.79 269.89 o -5 1 1 3756.26 3890.72 247.97 o -3 1 1 4566.11 4666.99 207.25 o -1 1 1 98403.31 94779.00 733.46 o 1 1 1 13003.76 13491.46 298.08 o 3 1 1 3977.43 3613.52 214.56 o 5 1 1 6091.66 5654.15 307.48 o 7 1 1 2230.16 2593.47 248.49 o 9 1 1 27598.61 27369.74 744.42 o 11 1 1 19884.26 19552.28 699.53 o 13 1 1 2335.04 2600.78 334.62 o 15 1 1 2141.03 1777.53 286.07 o 17 1 1 1788.89 2150.26 279.29 o 19 1 1 953.04 473.49 223.95 o 21 1 1 2977.69 2611.74 244.83 o 23 1 1 283.28 194.20 134.16 o 25 1 1 728.67 802.89 137.30 o 27 1 1 500.21 565.89 107.54 o -28 2 1 2388.20 2568.41 149.30 o -26 2 1 234.77 353.94 105.97 o -24 2 1 4907.27 5080.44 236.48 o -22 2 1 6529.92 6065.52 310.09 o -20 2 1 2763.39 2745.90 291.82 o -18 2 1 3056.93 3015.27 321.57 o -16 2 1 2338.60 1757.69 303.30 o -14 2 1 2098.97 2182.10 294.95 o -12 2 1 52876.80 50058.40 1169.88 o -10 2 1 16919.39 15267.42 619.13 o -8 2 1 10685.74 10437.03 457.82 o -6 2 1 178.98 140.95 199.42 o -4 2 1 12221.39 11575.07 425.98 o -2 2 1 5540.49 5185.37 301.21 o 0 2 1 48523.39 48610.66 541.09 o 2 2 1 5814.54 6745.21 351.33 o 4 2 1 12225.94 12245.36 433.29 o 6 2 1 4702.40 4656.55 339.32 o 8 2 1 24640.92 23545.32 686.48 o 10 2 1 30858.20 28556.33 820.12 o 12 2 1 7373.84 6295.74 457.30 o 14 2 1 10139.55 9969.81 524.64 o 16 2 1 7953.61 8137.47 442.69 o 18 2 1 2482.51 2447.82 288.69 o 20 2 1 14808.51 15061.74 489.67 o 22 2 1 1423.46 1582.81 173.84 o 24 2 1 580.47 665.59 135.21 o 26 2 1 2287.72 2402.40 143.04 o -27 3 1 2504.09 2652.46 156.09 o -25 3 1 9.28 -20.36 113.28 o -23 3 1 8195.34 7989.74 297.04 o -21 3 1 12260.02 12025.06 414.50 o -19 3 1 8879.55 8133.30 402.49 o -17 3 1 2805.54 2339.24 309.04 o -15 3 1 1089.63 1036.24 257.36 o -13 3 1 31332.96 29957.99 890.59 o -11 3 1 51899.55 49761.36 1161.53 o -9 3 1 23793.05 22337.85 746.51 o -7 3 1 4441.52 4734.85 381.09 o -5 3 1 568.29 446.86 270.41 o -3 3 1 11072.50 10196.38 474.01 o -1 3 1 13012.74 12054.30 504.81 o 1 3 1 31140.90 31302.23 772.09 o 3 3 1 9661.65 10837.44 495.41 o 5 3 1 1473.70 1401.66 285.55 o 7 3 1 11515.50 11434.64 517.34 o 9 3 1 31015.97 28600.70 843.09 o 11 3 1 22644.03 20617.23 761.13 o 13 3 1 899.23 1038.85 244.83 o 15 3 1 3664.66 3541.48 363.86 o 17 3 1 10995.21 11081.23 493.84 o 19 3 1 23494.55 22687.62 614.43 o 21 3 1 13769.38 13974.86 428.07 o 23 3 1 937.38 755.38 152.96 o 25 3 1 1002.13 990.82 128.94 o 27 3 1 3875.99 4002.96 191.06 o -26 4 1 298.63 423.89 101.27 o -24 4 1 2948.15 3084.18 182.19 o -22 4 1 12412.23 12485.50 371.17 o -20 4 1 18396.85 17683.39 502.72 o -18 4 1 5908.78 5139.43 371.17 o -16 4 1 6.87 92.40 209.86 o -14 4 1 10484.44 10018.89 520.99 o -12 4 1 46740.06 44257.55 1042.50 o -10 4 1 21617.52 20084.75 742.85 o -8 4 1 8803.38 9539.13 550.22 o -6 4 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59437.27 1358.86 o 3 5 1 19517.71 19940.67 796.10 o 5 5 1 8932.80 8755.04 547.09 o 7 5 1 26016.59 25455.44 830.56 o 9 5 1 17343.40 16585.55 680.73 o 11 5 1 6418.27 6443.99 434.85 o 13 5 1 6447.31 6668.47 441.12 o 15 5 1 1.35 -146.69 234.39 o 17 5 1 17970.91 17454.74 505.85 o 19 5 1 9031.52 9147.09 350.81 o 21 5 1 2487.10 2667.07 194.20 o 23 5 1 3.43 -8.87 109.63 o 25 5 1 81.97 147.74 108.58 o -24 6 1 154.72 34.45 114.85 o -22 6 1 3365.47 3386.44 179.58 o -20 6 1 8338.05 8895.99 293.91 o -18 6 1 5585.26 5593.60 282.94 o -16 6 1 362.50 502.20 172.79 o -14 6 1 6.22 208.29 224.47 o -12 6 1 3594.16 3285.16 354.46 o -10 6 1 16538.51 16609.05 597.73 o -8 6 1 9018.51 8240.84 526.73 o -6 6 1 410.85 646.80 302.26 o -4 6 1 17014.63 16713.97 726.15 o -2 6 1 19694.31 19998.62 815.42 o 0 6 1 18887.22 19154.84 553.19 o 2 6 1 22727.74 24364.39 850.92 o 4 6 1 1032.53 487.06 357.59 o 6 6 1 11021.27 10652.63 563.28 o 8 6 1 26888.98 26314.19 763.74 o 10 6 1 6549.77 6433.03 455.21 o 12 6 1 2147.59 2023.93 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