#------------------------------------------------------------------------------ #$Date: 2009-05-03 21:56:13 +0300 (Sun, 03 May 2009) $ #$Revision: 691 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2220256.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_2220256_Fobs loop_ _publ_author_name 'Huh, Seong' 'Lough, Alan J.' _publ_section_title ; [1,1'-Bis(diphenylphosphino)ferrocene]carbonyl[dihydrobis(pyrazol-1-yl)borato]hydridoruthenium(II) acetone solvate ; _journal_coeditor_code IS2360 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1544 _journal_page_last m1545 _journal_volume 64 _journal_year 2008 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 94.617 _cell_angle_gamma 90.000 _cell_length_a 9.0730 _cell_length_b 29.9785 _cell_length_c 14.7960 _exptl_crystal_F_000 1824.00 _reflns_d_resolution_high 0.7096 _[local]_cod_data_source_file is2360Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' k99155 in P2(1)/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 330.03 _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+1/2' '-x, -y, -z' 'x, -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 2.78 33.40 22.27 o 3 0 0 2136.95 2360.57 77.94 o 4 0 0 13.43 33.40 55.67 o 5 0 0 12526.88 11324.04 501.06 o 6 0 0 1903.64 1703.62 111.35 o 7 0 0 2839.05 3117.73 178.16 o 8 0 0 4.67 77.94 200.43 o 9 0 0 1739.44 2048.79 178.16 o 10 0 0 6930.31 7916.81 534.47 o 11 0 0 40.33 33.40 233.83 o 12 0 0 1192.07 1213.69 256.10 o 2 1 0 672.16 668.08 22.27 o 3 1 0 4251.00 4108.72 77.94 o 4 1 0 6401.99 6346.81 144.75 o 5 1 0 195.48 155.89 55.67 o 6 1 0 1225.38 979.86 89.08 o 7 1 0 2177.74 2238.08 100.21 o 8 1 0 1087.72 1002.13 100.21 o 9 1 0 1744.85 1514.33 122.48 o 10 1 0 10.71 -122.48 122.48 o 11 1 0 977.96 1224.82 155.89 o 12 1 0 1064.53 1113.47 178.16 o 1 2 0 289.60 300.64 11.13 o 2 2 0 64159.69 65472.34 1313.90 o 3 2 0 1.76 33.40 22.27 o 4 2 0 38.19 11.13 33.40 o 5 2 0 360.97 300.64 55.67 o 6 2 0 322.34 345.18 55.67 o 7 2 0 101.27 100.21 89.08 o 8 2 0 182.42 200.43 100.21 o 9 2 0 85.12 100.21 122.48 o 10 2 0 2.35 22.27 111.35 o 11 2 0 900.24 723.76 155.89 o 12 2 0 3.23 -33.40 200.43 o 1 3 0 242.96 322.91 11.13 o 2 3 0 983.69 990.99 22.27 o 3 3 0 2151.76 2059.93 44.54 o 4 3 0 59.38 0.00 33.40 o 5 3 0 1018.83 1024.40 66.81 o 6 3 0 386.21 345.18 77.94 o 7 3 0 212.80 278.37 77.94 o 8 3 0 30.14 144.75 100.21 o 9 3 0 85.87 178.16 111.35 o 10 3 0 41.15 33.40 144.75 o 11 3 0 1119.12 1113.47 155.89 o 12 3 0 2088.15 2371.70 233.83 o 0 4 0 33183.83 31945.60 1057.80 o 1 4 0 51673.30 52233.11 1091.21 o 2 4 0 91224.41 95302.32 1993.12 o 3 4 0 1388.69 1358.44 33.40 o 4 4 0 18705.27 17771.06 356.31 o 5 4 0 17318.21 17281.13 400.85 o 6 4 0 8433.69 8228.58 200.43 o 7 4 0 1483.58 1536.60 100.21 o 8 4 0 3601.71 3373.83 155.89 o 9 4 0 355.37 411.99 111.35 o 10 4 0 6525.15 7070.57 267.23 o 11 4 0 6910.03 7727.52 378.58 o 12 4 0 2065.65 2471.91 200.43 o 1 5 0 40728.73 41243.11 790.57 o 2 5 0 3823.92 3874.89 77.94 o 3 5 0 3530.42 3529.72 66.81 o 4 5 0 2774.23 2761.42 66.81 o 5 5 0 362.39 345.18 55.67 o 6 5 0 1539.12 1603.40 77.94 o 7 5 0 5529.57 6101.84 178.16 o 8 5 0 4022.67 4353.69 167.02 o 9 5 0 748.37 690.35 111.35 o 10 5 0 51.37 11.13 144.75 o 11 5 0 288.41 133.62 167.02 o 12 5 0 6.87 -55.67 200.43 o 0 6 0 34624.77 34183.68 1091.21 o 1 6 0 2432.46 2471.91 55.67 o 2 6 0 2134.50 2249.22 44.54 o 3 6 0 229.79 189.29 22.27 o 4 6 0 2791.46 2683.47 89.08 o 5 6 0 3719.98 3685.60 111.35 o 6 6 0 6563.31 6402.48 189.29 o 7 6 0 2022.34 1803.83 100.21 o 8 6 0 162.55 178.16 100.21 o 9 6 0 2.81 -44.54 89.08 o 10 6 0 641.23 634.68 155.89 o 11 6 0 181.20 178.16 133.62 o 12 6 0 191.99 289.50 155.89 o 1 7 0 8638.36 8963.47 200.43 o 2 7 0 1755.55 1748.16 33.40 o 3 7 0 3705.23 3563.12 77.94 o 4 7 0 1794.69 1826.10 55.67 o 5 7 0 4022.30 3607.66 133.62 o 6 7 0 4228.62 4041.91 133.62 o 7 7 0 2782.58 3062.06 122.48 o 8 7 0 2013.59 1881.77 111.35 o 9 7 0 224.33 244.96 100.21 o 10 7 0 1813.27 1759.29 144.75 o 11 7 0 11.73 55.67 178.16 o 12 7 0 640.11 779.43 211.56 o 0 8 0 77280.52 78433.18 2104.47 o 1 8 0 33840.85 34473.18 701.49 o 2 8 0 2070.01 2059.93 44.54 o 3 8 0 233.39 133.62 33.40 o 4 8 0 11363.04 11324.04 289.50 o 5 8 0 11866.78 11925.32 289.50 o 6 8 0 7701.74 7382.34 211.56 o 7 8 0 5356.37 5077.45 155.89 o 8 8 0 172.91 211.56 100.21 o 9 8 0 520.51 501.06 111.35 o 10 8 0 2404.24 2316.03 178.16 o 11 8 0 2417.44 2638.94 233.83 o 12 8 0 499.48 478.79 211.56 o 1 9 0 265.32 256.10 22.27 o 2 9 0 27490.22 28326.80 512.20 o 3 9 0 27440.32 27012.90 523.33 o 4 9 0 54.69 11.13 44.54 o 5 9 0 2806.81 2549.86 89.08 o 6 9 0 7138.41 7092.84 222.69 o 7 9 0 3941.98 4186.67 144.75 o 8 9 0 1735.74 1703.62 122.48 o 9 9 0 2767.94 2616.67 133.62 o 10 9 0 3369.98 3284.75 211.56 o 11 9 0 655.07 489.93 167.02 o 12 9 0 1941.17 1937.45 200.43 o 0 10 0 6465.57 6190.92 167.02 o 1 10 0 642.76 601.28 22.27 o 2 10 0 2128.92 2416.24 55.67 o 3 10 0 4714.33 4776.81 77.94 o 4 10 0 9823.48 9809.71 189.29 o 5 10 0 1566.75 1614.54 77.94 o 6 10 0 12521.97 12515.46 300.64 o 7 10 0 5111.38 5099.72 155.89 o 8 10 0 166.15 167.02 100.21 o 9 10 0 9.57 -33.40 111.35 o 10 10 0 225.01 144.75 167.02 o 11 10 0 421.08 411.99 144.75 o 12 10 0 155.42 144.75 211.56 o 1 11 0 8499.14 7805.46 133.62 o 2 11 0 7283.42 7348.93 155.89 o 3 11 0 503.30 556.74 33.40 o 4 11 0 2180.10 2182.41 66.81 o 5 11 0 4475.64 4732.27 144.75 o 6 11 0 874.45 734.89 77.94 o 7 11 0 1108.82 990.99 89.08 o 8 11 0 2120.01 2104.47 133.62 o 9 11 0 63.24 133.62 111.35 o 10 11 0 122.58 44.54 178.16 o 11 11 0 76.45 267.23 167.02 o 12 11 0 231.36 44.54 178.16 o 0 12 0 13667.62 12782.69 378.58 o 1 12 0 14484.06 15054.18 322.91 o 2 12 0 695.31 879.65 33.40 o 3 12 0 8626.10 8607.16 189.29 o 4 12 0 6948.87 7259.86 178.16 o 5 12 0 285.54 100.21 89.08 o 6 12 0 9521.03 8918.93 267.23 o 7 12 0 4428.15 4253.47 144.75 o 8 12 0 132.02 55.67 111.35 o 9 12 0 1717.78 1458.65 122.48 o 10 12 0 278.80 311.77 155.89 o 11 12 0 232.49 278.37 178.16 o 12 12 0 644.50 501.06 178.16 o 1 13 0 13045.61 12693.62 278.37 o 2 13 0 2960.20 2505.32 66.81 o 3 13 0 11192.79 11101.34 244.96 o 4 13 0 1605.27 1659.08 77.94 o 5 13 0 1.78 -33.40 55.67 o 6 13 0 3070.38 3140.00 122.48 o 7 13 0 8736.06 9175.03 244.96 o 8 13 0 8513.60 8918.93 300.64 o 9 13 0 2688.16 2861.63 233.83 o 10 13 0 85.52 22.27 122.48 o 11 13 0 57.68 144.75 178.16 o 12 13 0 125.57 267.23 222.69 o 0 14 0 88.58 77.94 44.54 o 1 14 0 114.24 77.94 33.40 o 2 14 0 32.46 133.62 33.40 o 3 14 0 627.47 579.01 44.54 o 4 14 0 21499.12 21556.88 690.35 o 5 14 0 16298.27 16167.66 378.58 o 6 14 0 68.39 44.54 77.94 o 7 14 0 2084.57 1904.04 111.35 o 8 14 0 714.80 701.49 111.35 o 9 14 0 7.06 89.08 122.48 o 10 14 0 2903.16 2883.90 178.16 o 11 14 0 3840.51 3852.62 244.96 o 12 14 0 195.03 44.54 200.43 o 1 15 0 6521.30 6547.23 144.75 o 2 15 0 4062.37 4041.91 100.21 o 3 15 0 11892.33 12003.26 289.50 o 4 15 0 5890.64 6068.44 189.29 o 5 15 0 1069.94 1091.21 66.81 o 6 15 0 932.08 901.91 89.08 o 7 15 0 273.36 178.16 100.21 o 8 15 0 60.36 44.54 111.35 o 9 15 0 1009.36 957.59 133.62 o 10 15 0 6.06 189.29 144.75 o 11 15 0 340.17 334.04 189.29 o 0 16 0 127.80 200.43 44.54 o 1 16 0 5427.93 5645.32 122.48 o 2 16 0 2001.80 1959.72 55.67 o 3 16 0 256.00 278.37 44.54 o 4 16 0 10728.47 10433.26 244.96 o 5 16 0 7681.43 7827.73 256.10 o 6 16 0 1539.25 1425.25 100.21 o 7 16 0 1597.74 1336.17 111.35 o 8 16 0 2164.80 2182.41 144.75 o 9 16 0 1493.67 1436.38 144.75 o 10 16 0 256.71 200.43 144.75 o 11 16 0 856.42 835.11 200.43 o 1 17 0 3828.02 3852.62 100.21 o 2 17 0 2203.35 1926.31 55.67 o 3 17 0 3719.06 3830.35 89.08 o 4 17 0 420.86 434.26 66.81 o 5 17 0 30.96 33.40 66.81 o 6 17 0 1050.00 1191.42 89.08 o 7 17 0 8190.94 8506.95 256.10 o 8 17 0 5874.08 6168.65 244.96 o 9 17 0 961.00 890.78 144.75 o 10 17 0 19.08 211.56 155.89 o 11 17 0 483.55 378.58 167.02 o 0 18 0 19682.74 18194.18 534.47 o 1 18 0 7662.09 7293.26 155.89 o 2 18 0 1.98 11.13 44.54 o 3 18 0 129.99 189.29 55.67 o 4 18 0 32.40 -22.27 77.94 o 5 18 0 137.39 111.35 66.81 o 6 18 0 3588.57 3752.41 155.89 o 7 18 0 3862.55 3629.93 155.89 o 8 18 0 1294.98 1158.01 122.48 o 9 18 0 4093.43 4442.77 211.56 o 10 18 0 3306.45 3618.79 211.56 o 11 18 0 760.05 612.41 200.43 o 1 19 0 1694.08 1803.83 55.67 o 2 19 0 6398.47 5979.36 133.62 o 3 19 0 18088.27 17860.14 400.85 o 4 19 0 5314.38 5110.85 178.16 o 5 19 0 1.87 0.00 89.08 o 6 19 0 1349.66 1302.77 100.21 o 7 19 0 499.29 434.26 111.35 o 8 19 0 1530.31 1425.25 133.62 o 9 19 0 1394.59 1224.82 133.62 o 10 19 0 114.95 244.96 178.16 o 11 19 0 211.52 44.54 233.83 o 0 20 0 183.68 200.43 55.67 o 1 20 0 110.90 133.62 44.54 o 2 20 0 4.50 77.94 44.54 o 3 20 0 7.40 -11.13 55.67 o 4 20 0 587.92 590.14 77.94 o 5 20 0 52.71 22.27 77.94 o 6 20 0 2555.27 2516.45 178.16 o 7 20 0 1572.05 1993.12 155.89 o 8 20 0 306.30 256.10 122.48 o 9 20 0 20.17 -11.13 133.62 o 10 20 0 148.34 89.08 144.75 o 11 20 0 1.97 -55.67 200.43 o 1 21 0 7.13 55.67 44.54 o 2 21 0 4285.90 4220.07 111.35 o 3 21 0 6097.36 5934.82 133.62 o 4 21 0 1300.90 1369.57 89.08 o 5 21 0 4271.09 4231.20 167.02 o 6 21 0 1054.16 1057.80 133.62 o 7 21 0 15.86 66.81 111.35 o 8 21 0 75.20 66.81 122.48 o 9 21 0 4.12 11.13 178.16 o 10 21 0 184.38 122.48 189.29 o 11 21 0 260.01 233.83 256.10 o 0 22 0 4306.59 4086.45 155.89 o 1 22 0 2783.96 2761.42 77.94 o 2 22 0 9260.00 8696.24 200.43 o 3 22 0 87.65 89.08 66.81 o 4 22 0 1691.76 1570.00 100.21 o 5 22 0 2004.48 1948.58 122.48 o 6 22 0 68.63 289.50 122.48 o 7 22 0 54.11 22.27 111.35 o 8 22 0 747.31 846.24 144.75 o 9 22 0 823.58 801.70 189.29 o 10 22 0 2860.65 3028.65 233.83 o 1 23 0 13084.12 13139.00 334.04 o 2 23 0 20216.77 20432.27 478.79 o 3 23 0 4041.51 3641.06 122.48 o 4 23 0 910.46 913.05 89.08 o 5 23 0 3347.96 3652.20 155.89 o 6 23 0 2581.81 2538.72 144.75 o 7 23 0 8942.43 9486.81 400.85 o 8 23 0 4474.81 4643.19 211.56 o 9 23 0 289.04 267.23 155.89 o 10 23 0 89.81 278.37 211.56 o 0 24 0 10.79 11.13 66.81 o 1 24 0 2.14 100.21 55.67 o 2 24 0 1016.91 1002.13 66.81 o 3 24 0 775.89 668.08 66.81 o 4 24 0 1406.20 1280.50 89.08 o 5 24 0 566.32 634.68 100.21 o 6 24 0 68.95 44.54 100.21 o 7 24 0 402.32 289.50 144.75 o 8 24 0 463.34 478.79 155.89 o 9 24 0 99.11 -22.27 167.02 o 10 24 0 7.37 211.56 244.96 o 1 25 0 6370.02 6090.71 167.02 o 2 25 0 787.95 746.03 66.81 o 3 25 0 96.94 100.21 66.81 o 4 25 0 877.72 901.91 111.35 o 5 25 0 598.01 690.35 122.48 o 6 25 0 46.76 178.16 111.35 o 7 25 0 178.93 111.35 133.62 o 8 25 0 295.23 345.18 155.89 o 9 25 0 699.35 634.68 167.02 o 10 25 0 631.67 345.18 222.69 o 0 26 0 2682.09 2861.63 155.89 o 1 26 0 1740.19 1859.50 77.94 o 2 26 0 1795.95 1792.69 77.94 o 3 26 0 2353.61 2149.01 89.08 o 4 26 0 1927.17 1770.43 122.48 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o 9 29 0 57.85 89.08 289.50 o 0 30 0 10446.17 11123.62 389.72 o 1 30 0 1140.24 1169.15 77.94 o 2 30 0 369.76 300.64 111.35 o 3 30 0 895.69 1068.94 111.35 o 4 30 0 272.53 367.45 100.21 o 5 30 0 266.28 244.96 100.21 o 6 30 0 1209.90 1057.80 222.69 o 7 30 0 894.54 1024.40 178.16 o 8 30 0 195.72 77.94 267.23 o 1 31 0 1834.93 1937.45 100.21 o 2 31 0 2859.12 3017.52 133.62 o 3 31 0 5116.94 5456.03 178.16 o 4 31 0 2711.33 2928.44 189.29 o 5 31 0 107.86 77.94 144.75 o 6 31 0 714.67 857.38 222.69 o 7 31 0 2410.96 2572.13 211.56 o 8 31 0 3363.23 2984.11 322.91 o 0 32 0 752.71 634.68 122.48 o 1 32 0 39.48 55.67 122.48 o 2 32 0 73.98 400.85 144.75 o 3 32 0 517.03 489.93 89.08 o 4 32 0 8059.37 8239.71 345.18 o 5 32 0 7494.50 8239.71 356.31 o 6 32 0 249.15 222.69 189.29 o 7 32 0 0.45 -111.35 300.64 o 8 32 0 692.04 701.49 356.31 o 1 33 0 430.16 267.23 155.89 o 2 33 0 636.71 768.30 189.29 o 3 33 0 1060.88 968.72 211.56 o 4 33 0 77.51 155.89 244.96 o 5 33 0 169.46 322.91 222.69 o 6 33 0 0.31 33.40 200.43 o 0 34 0 157.72 11.13 267.23 o 1 34 0 241.78 178.16 189.29 o 2 34 0 45.97 222.69 200.43 o 3 34 0 658.17 634.68 178.16 o 4 34 0 643.96 155.89 345.18 o 5 34 0 1277.86 1336.17 222.69 o 6 34 0 229.93 22.27 233.83 o 7 34 0 237.72 467.66 467.66 o 1 35 0 3682.41 3585.39 389.72 o 2 35 0 2958.56 3140.00 256.10 o 3 35 0 1473.47 1625.67 244.96 o 4 35 0 60.86 200.43 189.29 o 5 35 0 127.28 311.77 189.29 o 6 35 0 11.80 -222.69 434.26 o 7 35 0 1999.17 2516.45 545.60 o 1 36 0 909.16 768.30 222.69 o 2 36 0 0.66 44.54 178.16 o 3 36 0 1254.48 1046.67 233.83 o 4 36 0 1216.36 1336.17 256.10 o 5 36 0 2719.27 3028.65 300.64 o 6 36 0 2909.58 3908.30 545.60 o 1 37 0 17.86 111.35 222.69 o 2 37 0 127.89 -33.40 189.29 o 3 37 0 3656.68 3930.57 411.99 o 4 37 0 2984.12 3440.64 311.77 o 5 37 0 66.95 0.00 434.26 o 0 38 0 48.51 367.45 445.39 o 1 38 0 393.05 779.43 244.96 o 2 38 0 768.15 901.91 211.56 o 3 38 0 20.47 322.91 211.56 o 4 38 0 15.09 0.00 289.50 o 5 38 0 211.79 -200.43 445.39 o 1 39 0 14.65 -33.40 200.43 o 2 39 0 244.49 155.89 256.10 o 3 39 0 4419.27 4687.73 567.87 o 4 39 0 2290.50 2293.76 478.79 o 0 40 0 2400.27 2427.38 423.12 o 1 40 0 1323.33 1124.61 378.58 o 2 40 0 258.45 200.43 267.23 o 3 40 0 132.59 178.16 278.37 o 4 40 0 593.88 612.41 456.52 o 1 41 0 3004.65 2616.67 334.04 o 2 41 0 2942.08 3073.19 300.64 o 3 41 0 1805.74 1859.50 489.93 o 0 42 0 775.91 545.60 423.12 o 1 42 0 874.14 634.68 244.96 o -12 1 1 5133.30 5522.84 289.50 o -11 1 1 1235.39 1146.88 200.43 o -10 1 1 53.49 55.67 111.35 o -9 1 1 75.64 77.94 133.62 o -8 1 1 568.51 601.28 100.21 o -7 1 1 2951.32 2972.98 111.35 o -6 1 1 15069.62 15087.59 378.58 o -5 1 1 2600.89 2583.26 89.08 o -4 1 1 5498.32 5311.28 122.48 o -3 1 1 6998.35 6936.95 133.62 o -2 1 1 151.03 178.16 22.27 o -1 1 1 1138.87 1080.07 33.40 o 1 1 1 14718.30 15410.49 256.10 o 2 1 1 6885.94 6925.81 122.48 o 3 1 1 18970.13 18628.44 289.50 o 4 1 1 8661.14 8317.66 155.89 o 5 1 1 2299.18 2460.78 89.08 o 6 1 1 1065.40 1213.69 77.94 o 7 1 1 1873.19 1759.29 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