#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2202542.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_2202542_Fobs loop_ _publ_author_name 'Vieille-Petit, Ludovic' 'Therrien, Bruno' 'S\"uss-Fink, Georg' _publ_section_title ; (\h^6^-Benzene)bis(\h^6^-p-cymene)tri-\m-hydrido-\m~3~-oxo-triruthenium hexafluorophosphate ; _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m669 _journal_page_last m670 _journal_volume 59 _journal_year 2003 _space_group_IT_number 74 _symmetry_space_group_name_Hall '-I 2b 2' _symmetry_space_group_name_H-M 'I m m a' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 19.5220 _cell_length_b 10.7380 _cell_length_c 13.6280 _exptl_crystal_F_000 1608.00 _reflns_d_resolution_high 0.8134 _[local]_cod_data_source_file cm6054Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' LVP002 IN IMMA' _shelx_refln_list_code 4 _shelx_f_calc_maximum 386.31 _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+1/2, z' 'x, -y, -z' '-x, y+1/2, -z' 'x+1/2, y+1/2, z+1/2' '-x+1/2, -y+1, z+1/2' 'x+1/2, -y+1/2, -z+1/2' '-x+1/2, y+1, -z+1/2' '-x, -y, -z' 'x, y-1/2, -z' '-x, y, z' 'x, -y-1/2, z' '-x+1/2, -y+1/2, -z+1/2' 'x+1/2, y, -z+1/2' '-x+1/2, y+1/2, z+1/2' 'x+1/2, -y, 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 51212.22 53176.68 1475.13 o 4 0 0 7054.26 7660.72 453.76 o 6 0 0 10903.45 11234.42 974.00 o 8 0 0 5705.73 5111.21 428.70 o 10 0 0 612.97 226.98 256.68 o 12 0 0 83333.63 89158.11 3579.37 o 14 0 0 50955.79 52307.86 5997.39 o 16 0 0 42254.38 46508.57 3151.06 o 18 0 0 1969.48 2082.18 495.11 o 20 0 0 2302.15 2017.17 499.24 o 22 0 0 1698.38 1555.10 599.91 o 2 2 0 49148.28 46381.62 1247.71 o 4 2 0 7891.64 7920.01 314.59 o 6 2 0 11004.75 13428.87 776.16 o 8 2 0 5442.13 5984.29 330.77 o 10 2 0 2681.50 2641.75 238.61 o 12 2 0 73496.31 83135.59 3974.05 o 14 2 0 35477.12 36357.51 1178.55 o 16 2 0 42156.93 43083.36 845.88 o 18 2 0 2074.04 2247.23 318.91 o 20 2 0 4122.81 3794.86 442.77 o 22 2 0 2058.03 1848.66 521.41 o 0 4 0 50235.79 51113.04 4011.44 o 2 4 0 88962.52 96023.47 1500.15 o 4 4 0 2514.16 2126.29 279.26 o 6 4 0 11227.93 13446.65 581.14 o 8 4 0 17912.52 18473.27 919.43 o 10 4 0 1432.69 1348.49 317.31 o 12 4 0 46949.70 52228.77 3287.25 o 14 4 0 31537.79 33279.12 2282.61 o 16 4 0 36960.22 36294.47 2119.74 o 18 4 0 1619.97 1700.88 405.27 o 20 4 0 2182.36 1869.74 453.16 o 22 4 0 2417.17 2505.52 529.77 o 0 6 0 54300.00 50032.38 673.05 o 2 6 0 36529.14 39086.79 1065.57 o 4 6 0 2059.58 2178.66 200.23 o 6 6 0 5544.19 6297.81 306.67 o 8 6 0 2634.93 2833.46 281.66 o 10 6 0 1012.07 938.55 317.19 o 12 6 0 33983.21 39323.24 3540.77 o 14 6 0 39525.25 38332.58 920.30 o 16 6 0 13331.26 13452.57 486.62 o 18 6 0 47.63 9.57 485.37 o 20 6 0 102.46 432.58 674.40 o 0 8 0 72007.61 82178.96 1208.55 o 2 8 0 27155.22 28887.77 1032.43 o 4 8 0 7312.59 7815.27 294.39 o 6 8 0 2878.07 2766.80 292.97 o 8 8 0 545.66 326.63 335.44 o 10 8 0 6.78 -93.50 393.39 o 12 8 0 20651.84 21072.97 1695.69 o 14 8 0 30418.21 36808.24 748.34 o 16 8 0 6496.63 6489.89 621.99 o 18 8 0 13.92 214.13 607.04 o 0 10 0 24280.89 25796.06 1170.31 o 2 10 0 15188.20 15761.96 692.56 o 4 10 0 6212.88 6119.66 375.62 o 6 10 0 1034.67 683.20 350.84 o 8 10 0 113.49 161.74 482.75 o 10 10 0 492.50 512.17 490.69 o 12 10 0 11500.35 11774.11 772.19 o 14 10 0 11999.32 11537.10 802.47 o 0 12 0 11341.15 10134.91 796.20 o 2 12 0 7151.10 6968.81 545.60 o 4 12 0 1602.00 1032.26 464.94 o 6 12 0 564.77 -87.10 572.44 o 8 12 0 198.81 -11.37 501.82 o 10 12 0 863.62 -45.92 878.22 o 1 0 1 93794.84 70169.10 2115.77 o 3 0 1 52649.62 54387.13 1369.87 o 5 0 1 64528.71 64585.62 1938.46 o 7 0 1 1912.57 2308.61 271.10 o 9 0 1 5105.04 5315.98 269.49 o 11 0 1 15152.86 17858.40 618.53 o 13 0 1 28319.10 29199.99 974.42 o 15 0 1 19328.54 21481.36 381.51 o 17 0 1 8747.07 8764.02 485.04 o 19 0 1 884.57 805.10 347.91 o 21 0 1 101.11 307.02 379.39 o 23 0 1 737.41 991.77 421.91 o 0 1 1 81015.30 79148.70 2293.17 o 2 1 1 76161.16 82718.09 3994.05 o 4 1 1 69965.68 77137.69 1753.45 o 6 1 1 7889.06 7906.91 223.13 o 8 1 1 38610.17 39025.86 1118.98 o 10 1 1 2061.65 2196.00 157.20 o 12 1 1 5286.32 5967.05 194.87 o 14 1 1 36610.97 39821.28 1377.20 o 16 1 1 7213.23 7323.50 224.67 o 18 1 1 54.62 12.78 227.68 o 20 1 1 8928.32 8860.63 326.41 o 22 1 1 3685.90 4082.66 378.61 o 1 2 1 112854.48 112204.92 2716.25 o 3 2 1 37940.47 36734.23 1161.45 o 5 2 1 6780.85 6947.71 537.26 o 7 2 1 124.25 198.43 170.12 o 9 2 1 1001.17 1070.84 172.92 o 11 2 1 13197.68 12983.43 211.76 o 13 2 1 28149.67 31898.03 689.83 o 15 2 1 19410.44 19763.67 546.95 o 17 2 1 7672.25 8557.16 257.11 o 19 2 1 655.82 538.50 279.00 o 21 2 1 277.82 476.80 330.61 o 23 2 1 765.75 755.45 367.42 o 0 3 1 27072.07 30259.39 1101.62 o 2 3 1 53009.30 60089.73 1277.16 o 4 3 1 9.40 147.61 176.55 o 6 3 1 48829.91 52703.53 2310.21 o 8 3 1 29431.93 29176.20 1070.15 o 10 3 1 81.60 205.50 146.68 o 12 3 1 2866.82 2970.74 191.36 o 14 3 1 19945.72 20649.54 686.83 o 16 3 1 6644.25 6698.18 271.50 o 18 3 1 6.98 -128.86 215.74 o 20 3 1 11407.01 10848.02 397.69 o 22 3 1 3536.72 3317.56 378.00 o 1 4 1 33154.51 34744.22 900.17 o 3 4 1 13242.08 13931.30 357.81 o 5 4 1 1069.22 1247.35 215.22 o 7 4 1 1777.81 1616.30 176.20 o 9 4 1 2004.85 2293.21 174.86 o 11 4 1 15868.58 16212.86 746.10 o 13 4 1 20468.54 20840.58 827.75 o 15 4 1 15947.58 16327.87 617.06 o 17 4 1 3899.32 3625.61 219.59 o 19 4 1 260.83 156.06 266.01 o 21 4 1 163.13 291.18 323.19 o 0 5 1 17821.62 18205.00 660.05 o 2 5 1 16501.90 17907.15 373.81 o 4 5 1 850.36 988.88 181.33 o 6 5 1 37382.23 40503.45 1730.14 o 8 5 1 19692.48 21061.77 327.95 o 10 5 1 548.68 469.96 197.62 o 12 5 1 2274.35 1919.73 190.80 o 14 5 1 19315.50 20887.37 808.89 o 16 5 1 1988.21 2156.17 247.88 o 18 5 1 418.06 184.49 362.23 o 20 5 1 6457.21 5845.78 430.98 o 22 5 1 2987.01 2005.82 561.77 o 1 6 1 25355.50 25786.77 654.14 o 3 6 1 15733.03 16000.66 336.65 o 5 6 1 430.79 476.87 187.55 o 7 6 1 270.73 264.77 196.68 o 9 6 1 2382.76 2593.14 221.97 o 11 6 1 6650.77 7421.62 232.02 o 13 6 1 10086.96 11337.42 563.26 o 15 6 1 13729.15 14539.71 442.13 o 17 6 1 3700.52 3148.77 331.51 o 19 6 1 1139.69 1318.96 386.59 o 21 6 1 9.98 -385.00 553.93 o 0 7 1 13108.85 15083.55 677.19 o 2 7 1 13311.73 14543.31 233.23 o 4 7 1 1084.58 1049.13 173.42 o 6 7 1 14033.24 14426.24 252.46 o 8 7 1 15797.67 16619.73 694.93 o 10 7 1 853.08 777.49 229.87 o 12 7 1 3059.17 2982.80 272.20 o 14 7 1 22926.58 23924.10 662.48 o 16 7 1 464.68 530.84 321.58 o 18 7 1 626.01 -65.83 514.21 o 20 7 1 1620.58 1541.06 467.03 o 1 8 1 17673.70 19283.91 560.00 o 3 8 1 9886.10 10668.87 237.66 o 5 8 1 2407.87 2584.48 170.85 o 7 8 1 1115.63 1185.53 189.81 o 9 8 1 3826.87 3731.64 256.23 o 11 8 1 3406.36 3761.25 323.06 o 13 8 1 7236.11 7533.08 345.09 o 15 8 1 7382.78 7398.74 374.55 o 17 8 1 2480.54 2593.87 471.50 o 0 9 1 4045.75 4506.44 307.88 o 2 9 1 7872.09 8007.57 246.94 o 4 9 1 834.50 882.62 243.25 o 6 9 1 4047.61 4260.30 225.94 o 8 9 1 7045.29 6745.69 294.78 o 10 9 1 75.77 260.48 297.70 o 12 9 1 3536.08 3205.93 329.99 o 14 9 1 12138.30 11681.08 601.05 o 16 9 1 670.34 799.59 393.49 o 1 10 1 13378.62 14638.12 281.34 o 3 10 1 6438.64 6199.63 231.99 o 5 10 1 815.17 973.68 231.28 o 7 10 1 514.84 455.43 304.02 o 9 10 1 1246.54 1254.99 295.42 o 11 10 1 2412.40 2128.49 354.63 o 13 10 1 5565.31 5165.01 484.94 o 15 10 1 4179.39 3479.40 479.49 o 0 11 1 2422.65 2694.75 334.99 o 2 11 1 4423.37 3934.55 259.99 o 4 11 1 1.00 -23.06 279.83 o 6 11 1 3046.50 2597.66 316.37 o 8 11 1 3621.87 3227.93 351.52 o 10 11 1 28.68 66.03 390.13 o 12 11 1 1453.05 1146.43 501.56 o 1 12 1 4462.00 4162.94 340.13 o 3 12 1 2302.05 2018.02 347.39 o 5 12 1 624.04 408.78 345.87 o 7 12 1 267.40 293.34 346.55 o 9 12 1 658.32 464.44 539.75 o 0 13 1 3185.65 3228.01 630.86 o 2 13 1 1200.01 674.92 414.07 o 0 0 2 86303.22 75454.54 1249.42 o 2 0 2 43223.43 40230.21 991.31 o 4 0 2 38538.79 35867.07 2074.39 o 6 0 2 71037.48 76520.09 3740.33 o 8 0 2 40245.04 40714.77 1991.95 o 10 0 2 45199.10 45657.05 1892.42 o 12 0 2 3153.07 3620.76 267.30 o 14 0 2 422.79 476.09 220.72 o 16 0 2 132.40 79.46 322.96 o 18 0 2 5785.82 5792.97 311.08 o 20 0 2 16301.86 16109.63 619.74 o 22 0 2 14310.38 14730.95 854.78 o 1 1 2 15851.23 16007.66 355.26 o 3 1 2 5.36 58.98 130.54 o 5 1 2 295.94 475.93 167.89 o 7 1 2 9464.50 9927.46 219.37 o 9 1 2 23118.88 24182.77 1043.08 o 11 1 2 16961.97 18651.53 541.92 o 13 1 2 15027.16 15613.04 531.24 o 15 1 2 14233.50 15105.10 429.86 o 17 1 2 1537.10 1432.45 231.15 o 19 1 2 1501.80 1480.90 282.06 o 21 1 2 3470.68 3209.89 281.72 o 23 1 2 203.21 372.88 378.88 o 0 2 2 49669.00 53310.66 1383.84 o 2 2 2 14527.88 14670.07 316.76 o 4 2 2 28625.28 31602.37 1269.19 o 6 2 2 78488.34 81059.49 2391.33 o 8 2 2 59414.35 62382.30 1010.47 o 10 2 2 24694.60 24032.69 780.69 o 12 2 2 785.76 883.80 181.32 o 14 2 2 449.93 586.49 171.10 o 16 2 2 312.12 297.81 215.70 o 18 2 2 6624.09 6421.50 261.42 o 20 2 2 15883.17 15835.90 372.88 o 22 2 2 13473.40 12490.63 345.59 o 1 3 2 42685.04 47159.19 1330.48 o 3 3 2 3461.19 3314.34 199.72 o 5 3 2 4372.65 4644.92 354.94 o 7 3 2 19578.31 19039.62 813.45 o 9 3 2 8994.62 8889.46 310.30 o 11 3 2 2973.81 3701.85 195.30 o 13 3 2 15596.92 15431.72 384.53 o 15 3 2 4397.45 4507.17 212.61 o 17 3 2 832.08 612.21 236.25 o 19 3 2 3614.13 2968.05 290.96 o 21 3 2 2852.09 2891.45 357.79 o 23 3 2 424.63 531.30 377.10 o 0 4 2 3914.02 3485.17 251.67 o 2 4 2 582.03 546.87 162.62 o 4 4 2 17655.46 18663.39 329.17 o 6 4 2 64713.13 69308.57 2348.25 o 8 4 2 55764.11 56211.42 1971.42 o 10 4 2 12353.76 12376.83 336.91 o 12 4 2 5.75 -4.39 205.19 o 14 4 2 102.01 129.61 165.51 o 16 4 2 79.41 137.23 231.31 o 18 4 2 7647.52 7380.42 444.48 o 20 4 2 12393.29 12432.91 600.52 o 22 4 2 11034.70 10504.10 500.63 o 1 5 2 33857.67 34464.03 308.23 o 3 5 2 2046.98 1911.44 171.85 o 5 5 2 7225.94 7606.96 208.33 o 7 5 2 22185.97 23093.56 732.97 o 9 5 2 2094.29 1999.10 220.79 o 11 5 2 29.65 75.13 188.35 o 13 5 2 8158.92 8907.71 295.12 o 15 5 2 3769.37 3398.11 236.34 o 17 5 2 461.29 731.95 289.73 o 19 5 2 2010.43 1487.55 311.07 o 21 5 2 3081.63 2595.64 352.82 o 0 6 2 188.24 55.75 173.92 o 2 6 2 702.28 662.66 163.53 o 4 6 2 9654.07 10045.26 292.62 o 6 6 2 41640.14 46087.88 1185.09 o 8 6 2 32313.55 36205.45 1807.99 o 10 6 2 16502.38 18091.60 594.77 o 12 6 2 46.18 220.23 244.45 o 14 6 2 66.83 -40.20 301.71 o 16 6 2 46.69 190.37 293.14 o 18 6 2 6277.58 5507.63 343.54 o 20 6 2 6805.72 5975.20 421.83 o 1 7 2 10137.37 10528.19 220.35 o 3 7 2 482.89 437.88 161.98 o 5 7 2 4671.07 4812.36 190.74 o 7 7 2 7954.64 7636.66 222.82 o 9 7 2 295.53 260.96 216.76 o 11 7 2 12.69 212.68 248.54 o 13 7 2 4400.90 4369.34 261.02 o 15 7 2 6207.44 6012.19 437.90 o 17 7 2 371.56 398.59 436.20 o 19 7 2 229.04 921.71 459.76 o 0 8 2 757.88 916.47 249.72 o 2 8 2 2096.09 2090.53 174.42 o 4 8 2 6190.34 6171.84 194.12 o 6 8 2 21790.20 22186.82 561.57 o 8 8 2 15303.76 14664.89 478.55 o 10 8 2 14011.24 14123.68 368.20 o 12 8 2 57.76 -119.19 260.63 o 14 8 2 301.52 227.87 322.23 o 16 8 2 412.80 590.20 418.43 o 18 8 2 4539.68 4143.30 511.04 o 1 9 2 6976.44 7336.09 244.13 o 3 9 2 870.34 875.78 200.91 o 5 9 2 3549.48 3527.80 234.10 o 7 9 2 2552.58 2322.24 225.35 o 9 9 2 240.68 315.77 236.54 o 11 9 2 468.85 411.42 325.68 o 13 9 2 4474.29 4012.83 335.57 o 15 9 2 5061.92 4723.39 475.41 o 17 9 2 585.77 914.88 461.86 o 0 10 2 99.06 -48.07 312.07 o 2 10 2 906.29 879.11 222.59 o 4 10 2 2845.85 2836.74 231.07 o 6 10 2 15185.08 16115.73 340.73 o 8 10 2 10425.52 10987.45 389.42 o 10 10 2 4284.43 3936.67 306.64 o 12 10 2 27.95 453.59 456.46 o 14 10 2 4.56 -130.48 434.09 o 1 11 2 3742.93 3661.23 255.89 o 3 11 2 690.16 701.79 254.77 o 5 11 2 942.40 689.89 262.31 o 7 11 2 1036.10 615.45 276.57 o 9 11 2 142.30 214.10 389.25 o 11 11 2 964.37 821.15 414.26 o 0 12 2 9.20 -383.03 514.57 o 2 12 2 295.35 398.21 361.56 o 4 12 2 1809.79 1618.46 333.46 o 6 12 2 8585.15 7691.33 380.79 o 8 12 2 5814.14 5017.84 451.25 o 1 13 2 1866.87 1784.82 414.47 o 1 0 3 28045.99 22216.86 867.51 o 3 0 3 11449.53 10972.14 437.50 o 5 0 3 21642.72 22683.50 900.60 o 7 0 3 148032.70 140172.80 3630.64 o 9 0 3 59136.14 65285.91 666.43 o 11 0 3 5434.89 4849.96 203.20 o 13 0 3 13565.65 13317.32 341.86 o 15 0 3 1850.49 1647.53 322.07 o 17 0 3 974.27 1112.22 392.84 o 19 0 3 22486.95 26135.33 595.21 o 21 0 3 16609.60 15882.76 552.57 o 23 0 3 7358.83 6904.19 496.86 o 0 1 3 1783.03 1588.18 182.73 o 2 1 3 25700.11 23928.57 389.79 o 4 1 3 15760.53 16764.62 548.98 o 6 1 3 7559.88 7859.65 200.20 o 8 1 3 10496.49 9811.75 369.51 o 10 1 3 4315.71 4648.12 184.33 o 12 1 3 1060.34 1155.87 166.30 o 14 1 3 6023.11 6264.54 193.35 o 16 1 3 8.46 -91.86 204.95 o 18 1 3 308.08 176.68 207.94 o 20 1 3 3230.30 2815.27 291.38 o 22 1 3 1711.01 1234.78 332.88 o 1 2 3 14000.31 14660.46 355.95 o 3 2 3 1860.85 1808.98 168.23 o 5 2 3 49923.08 48119.45 1419.69 o 7 2 3 149235.98 161462.42 6202.82 o 9 2 3 62962.42 64996.86 1857.30 o 11 2 3 2325.31 2589.35 182.30 o 13 2 3 5537.97 6476.76 226.11 o 15 2 3 2914.92 2647.93 175.05 o 17 2 3 1175.56 1030.27 200.60 o 19 2 3 17529.48 17883.96 563.36 o 21 2 3 18046.45 17569.22 394.88 o 23 2 3 7567.57 8027.61 434.12 o 0 3 3 32.70 8.61 247.77 o 2 3 3 3157.56 2812.46 173.79 o 4 3 3 2166.39 2200.33 170.39 o 6 3 3 22596.77 24117.45 583.53 o 8 3 3 14950.72 15940.07 621.01 o 10 3 3 1682.21 1849.89 198.11 o 12 3 3 125.69 78.78 162.47 o 14 3 3 5200.60 5359.73 217.04 o 16 3 3 45.51 151.99 234.48 o 18 3 3 169.70 184.43 250.76 o 20 3 3 3158.30 2799.30 267.60 o 22 3 3 963.91 778.83 354.83 o 1 4 3 284.14 230.10 164.24 o 3 4 3 2650.85 2688.85 196.50 o 5 4 3 88066.76 90746.73 2351.85 o 7 4 3 87670.60 83992.80 2513.80 o 9 4 3 42466.14 43801.65 1997.65 o 11 4 3 645.90 636.22 192.73 o 13 4 3 759.42 800.53 183.54 o 15 4 3 3676.27 3569.10 245.88 o 17 4 3 2733.02 2553.82 238.83 o 19 4 3 12604.43 12488.87 386.39 o 21 4 3 19386.50 18294.35 557.29 o 0 5 3 80.77 173.86 193.44 o 2 5 3 3924.16 3622.95 171.68 o 4 5 3 1884.34 1602.90 150.89 o 6 5 3 9740.86 10883.37 346.06 o 8 5 3 9355.49 10886.30 563.26 o 10 5 3 467.27 631.04 204.68 o 12 5 3 6.95 -46.26 182.36 o 14 5 3 4267.83 3874.35 262.47 o 16 5 3 123.92 90.50 244.98 o 18 5 3 22.91 60.89 291.34 o 20 5 3 2331.49 2199.10 357.58 o 1 6 3 3089.27 3015.55 147.63 o 3 6 3 2090.88 2162.09 184.40 o 5 6 3 64086.24 69850.54 1785.19 o 7 6 3 46815.47 52725.06 1760.60 o 9 6 3 22717.60 23131.19 866.99 o 11 6 3 3855.77 3585.66 214.52 o 13 6 3 368.71 163.80 285.81 o 15 6 3 2904.46 2938.30 250.27 o 17 6 3 1927.29 2074.08 291.29 o 19 6 3 8017.60 7915.80 378.16 o 0 7 3 57.30 164.59 239.10 o 2 7 3 1764.80 1681.73 176.52 o 4 7 3 2597.62 2463.29 175.41 o 6 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