#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/23/2012329.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_2012329_Fobs loop_ _publ_author_name 'Bould, Jonathan' 'Kennedy, John D.' 'Thomas, Rhodri Ll.' 'Rath, Nigam P.' 'Barton, Lawrence' _publ_section_title ; The nido--osmaboranes [2,2,2-(CO)(PPh~3~)~2~-nido-2-OsB~5~H~9~] and [6,6,6-(CO)(PPh~3~)~2~-nido-6-OsB~9~H~13~] ; _journal_issue 11 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1245 _journal_page_last 1247 _journal_volume 57 _journal_year 2001 _space_group_IT_number 9 _symmetry_space_group_name_Hall 'C -2yc' _symmetry_space_group_name_H-M 'C 1 c 1' _cell_angle_alpha 90.000 _cell_angle_beta 105.290 _cell_angle_gamma 90.000 _cell_length_a 16.0054 _cell_length_b 13.0200 _cell_length_c 17.2445 _exptl_crystal_F_000 1600.00 _reflns_d_resolution_high 0.7108 _[local]_cod_data_source_file iz1015Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' lb796s (ccd/-120 deg) in Cc' _shelx_refln_list_code 4 _shelx_f_calc_maximum 447.66 _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' 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 -24 9065.19 9512.22 898.52 o 6 0 -24 6109.69 6370.42 736.99 o 8 0 -24 8629.49 9080.12 874.29 o 3 1 -24 898.97 373.54 407.87 o 5 1 -24 2875.19 3634.47 419.98 o 7 1 -24 818.82 896.50 312.97 o 4 2 -24 2603.68 2663.26 537.09 o 6 2 -24 3279.61 3046.90 399.79 o 8 2 -24 5789.51 6089.76 516.90 o 1 1 -23 8410.31 8773.21 829.87 o 3 1 -23 6271.14 6449.17 486.62 o 5 1 -23 6797.92 6895.40 508.83 o 7 1 -23 5914.99 6382.53 494.69 o 9 1 -23 9657.93 9903.93 642.09 o 11 1 -23 5151.92 6081.68 535.07 o 2 2 -23 2443.51 2907.58 502.77 o 4 2 -23 6748.68 7024.62 514.88 o 6 2 -23 3506.53 3719.27 387.68 o 8 2 -23 2140.07 2140.30 351.33 o 10 2 -23 1324.47 1098.42 302.87 o 12 2 -23 2148.05 1788.97 349.31 o 1 3 -23 2522.29 2699.60 531.04 o 5 3 -23 1889.20 2017.13 343.26 o 7 3 -23 1736.52 1698.11 329.12 o 9 3 -23 3025.12 2901.52 381.62 o 11 3 -23 2890.82 2628.93 387.68 o 2 4 -23 8449.59 8724.75 585.55 o 4 4 -23 4342.32 4244.25 373.54 o 6 4 -23 7469.40 7878.72 452.29 o 8 4 -23 6184.58 6968.09 545.17 o 10 4 -23 8240.78 7902.95 563.34 o 3 5 -23 897.06 997.46 232.20 o 5 5 -23 290.10 228.16 199.90 o 7 5 -23 266.02 98.94 246.34 o 9 5 -23 245.85 242.30 270.57 o 2 0 -22 6669.06 6855.01 688.53 o 4 0 -22 9120.15 9229.54 839.97 o 6 0 -22 9407.98 9518.27 848.04 o 8 0 -22 9795.56 9637.40 872.27 o 10 0 -22 8067.96 8272.46 797.56 o 12 0 -22 8497.24 8274.48 815.74 o 14 0 -22 7865.93 7832.28 813.72 o 1 1 -22 105.96 50.48 300.85 o 3 1 -22 2619.80 2713.74 341.24 o 5 1 -22 2019.05 1962.61 310.95 o 7 1 -22 1933.94 1730.41 298.83 o 9 1 -22 605.35 545.17 254.41 o 11 1 -22 330.81 371.52 264.51 o 13 1 -22 798.90 811.70 298.83 o 0 2 -22 7373.67 7266.92 734.97 o 2 2 -22 5462.64 5918.13 648.15 o 4 2 -22 2907.49 3038.82 355.37 o 6 2 -22 4109.14 4310.89 399.79 o 8 2 -22 5390.96 5603.14 646.13 o 10 2 -22 9900.55 10416.79 658.24 o 12 2 -22 4407.46 4266.46 424.02 o 14 2 -22 2612.42 2449.23 381.62 o -1 3 -22 3978.62 3793.98 541.13 o 1 3 -22 5160.22 5502.18 625.94 o 3 3 -22 5467.94 4961.05 401.81 o 5 3 -22 7121.59 7559.70 426.04 o 7 3 -22 5690.51 6107.93 379.60 o 9 3 -22 5084.54 4530.97 430.08 o 11 3 -22 6581.34 7123.56 549.21 o 13 3 -22 4657.60 4104.93 438.16 o -2 4 -22 344.59 86.82 361.43 o 0 4 -22 290.00 365.47 212.01 o 2 4 -22 1633.06 1849.54 270.57 o 4 4 -22 869.81 656.22 205.95 o 6 4 -22 721.54 512.86 181.72 o 8 4 -22 233.21 56.54 238.26 o 10 4 -22 291.39 468.44 260.47 o 12 4 -22 507.15 333.16 274.60 o -1 5 -22 6402.23 6651.08 488.63 o 1 5 -22 6956.17 7331.53 516.90 o 3 5 -22 8188.97 8304.76 555.27 o 5 5 -22 9773.67 10447.08 650.17 o 7 5 -22 8858.73 9629.33 502.77 o 9 5 -22 6628.81 6891.36 527.00 o 11 5 -22 8165.14 7806.03 563.34 o 0 6 -22 1670.86 1514.36 264.51 o 2 6 -22 1698.56 1635.51 266.53 o 4 6 -22 1147.58 1062.07 246.34 o 6 6 -22 1095.23 1056.02 230.18 o 8 6 -22 1753.60 1631.47 329.12 o 10 6 -22 1638.82 1288.22 331.14 o 3 7 -22 3499.95 3915.13 371.52 o 5 7 -22 3530.24 3527.46 357.39 o 7 7 -22 3944.17 4052.43 371.52 o 9 7 -22 4018.67 3854.56 426.04 o 1 1 -21 11248.72 12028.08 680.45 o 3 1 -21 10150.56 10990.23 636.03 o 5 1 -21 8296.27 8781.28 559.30 o 7 1 -21 8183.51 8545.04 563.34 o 9 1 -21 9985.63 11165.90 666.32 o 11 1 -21 11274.10 12032.12 712.76 o 13 1 -21 7201.09 7325.48 545.17 o 15 1 -21 8095.87 8056.41 581.52 o 0 2 -21 1795.45 2083.76 426.04 o 2 2 -21 6053.54 6342.15 458.35 o 4 2 -21 7750.73 7551.62 506.81 o 6 2 -21 4785.11 4734.91 415.94 o 8 2 -21 2958.02 3309.39 510.84 o 10 2 -21 3029.45 2731.91 349.31 o 12 2 -21 4000.25 4082.72 413.93 o 14 2 -21 6332.44 5976.68 500.75 o -1 3 -21 3822.32 4803.56 591.61 o 1 3 -21 2548.85 2503.75 292.78 o 3 3 -21 2161.21 2299.81 238.26 o 5 3 -21 1410.59 1564.84 214.03 o 7 3 -21 3391.88 3747.54 288.74 o 9 3 -21 4894.08 4858.08 417.96 o 11 3 -21 5335.69 5437.57 466.42 o 13 3 -21 2943.78 3135.74 389.70 o 15 3 -21 1996.43 2146.36 359.41 o -2 4 -21 6804.07 6838.86 490.65 o 0 4 -21 7611.21 7957.47 539.11 o 2 4 -21 8746.29 8965.03 575.46 o 4 4 -21 8233.22 8367.36 450.27 o 6 4 -21 8629.50 8609.66 557.29 o 8 4 -21 8821.63 8773.21 579.50 o 10 4 -21 11557.74 11474.83 682.47 o 12 4 -21 9883.50 9863.55 640.07 o 14 4 -21 10507.73 10109.89 664.30 o -3 5 -21 157.04 -16.15 191.82 o -1 5 -21 280.60 298.83 209.99 o 1 5 -21 505.38 478.54 195.86 o 3 5 -21 164.06 -16.15 165.57 o 5 5 -21 437.38 403.83 167.59 o 7 5 -21 723.53 769.30 175.67 o 9 5 -21 828.98 775.35 276.62 o 11 5 -21 470.44 238.26 244.32 o 13 5 -21 459.21 537.09 294.80 o -2 6 -21 5967.22 5938.32 458.35 o 0 6 -21 5499.60 5948.42 464.40 o 2 6 -21 8950.28 9239.63 595.65 o 4 6 -21 8437.59 9342.61 599.69 o 6 6 -21 10169.49 10509.68 527.00 o 8 6 -21 8327.49 8373.42 569.40 o 10 6 -21 5261.13 5479.97 470.46 o 12 6 -21 6812.80 6729.83 524.98 o -1 7 -21 3244.24 3044.88 333.16 o 1 7 -21 4946.58 4910.57 405.85 o 3 7 -21 3564.04 3299.29 331.14 o 5 7 -21 3802.49 3701.10 349.31 o 7 7 -21 3262.76 3135.74 280.66 o 9 7 -21 3212.77 3384.10 383.64 o 11 7 -21 3089.79 3331.60 395.75 o 0 8 -21 3004.86 3347.75 357.39 o 2 8 -21 1391.56 1306.39 252.39 o 4 8 -21 1046.99 934.87 222.11 o 6 8 -21 1733.32 1966.65 274.60 o 8 8 -21 4119.18 4256.37 321.04 o 10 8 -21 2875.08 2834.89 391.72 o 5 9 -21 6611.55 6996.36 504.79 o 7 9 -21 7457.99 8070.54 555.27 o 0 0 -20 9958.12 10970.04 874.29 o 2 0 -20 11632.31 11137.63 884.39 o 4 0 -20 13536.59 13520.23 1033.80 o 6 0 -20 16146.71 17267.77 1245.82 o 8 0 -20 12755.39 13239.57 1025.73 o 10 0 -20 12255.73 13084.09 1049.96 o 12 0 -20 9287.36 8516.78 805.64 o 14 0 -20 9163.56 8462.26 811.70 o 16 0 -20 11769.45 11416.27 1007.56 o -1 1 -20 60.07 319.03 310.95 o 1 1 -20 1931.60 2120.11 294.80 o 3 1 -20 3668.54 3592.07 345.27 o 5 1 -20 3497.86 3680.91 363.45 o 7 1 -20 1381.52 1251.87 258.45 o 9 1 -20 1417.89 1088.32 268.55 o 11 1 -20 272.87 278.64 230.18 o 13 1 -20 1738.07 1570.90 317.01 o 15 1 -20 2543.42 2281.64 353.35 o 17 1 -20 700.48 442.19 278.64 o -2 2 -20 10455.78 11014.46 898.52 o 0 2 -20 11323.95 12938.71 1001.50 o 2 2 -20 8527.38 9350.69 472.48 o 4 2 -20 6287.86 6511.76 371.52 o 6 2 -20 7410.02 7216.44 393.73 o 8 2 -20 8655.35 8791.38 557.29 o 10 2 -20 14014.21 14610.57 797.56 o 12 2 -20 6781.60 6745.98 502.77 o 14 2 -20 2854.60 2507.78 355.37 o 16 2 -20 4492.87 4434.05 454.31 o -3 3 -20 8170.49 8302.75 765.26 o -1 3 -20 7229.01 7190.19 494.69 o 1 3 -20 6906.05 7046.83 484.60 o 3 3 -20 10464.77 10485.45 510.84 o 5 3 -20 6886.26 7176.06 391.72 o 7 3 -20 8676.48 8872.15 456.33 o 9 3 -20 8513.16 8668.21 563.34 o 11 3 -20 8591.67 8112.95 543.15 o 13 3 -20 7800.67 7319.42 537.09 o 15 3 -20 6481.99 6214.94 498.73 o -4 4 -20 760.45 595.65 214.03 o -2 4 -20 376.86 278.64 195.86 o 0 4 -20 165.28 119.13 175.67 o 2 4 -20 862.96 882.37 199.90 o 4 4 -20 1937.20 1799.06 207.97 o 6 4 -20 2023.15 2105.97 224.13 o 8 4 -20 634.12 629.97 169.61 o 10 4 -20 587.62 450.27 248.36 o 12 4 -20 455.25 478.54 256.43 o 14 4 -20 1442.48 1538.59 312.97 o 16 4 -20 1089.31 1025.73 319.03 o -5 5 -20 7114.37 7349.71 512.86 o -3 5 -20 6822.05 6976.16 486.62 o -1 5 -20 7010.91 7264.90 498.73 o 1 5 -20 6797.53 7604.12 510.84 o 3 5 -20 11600.89 12211.82 714.78 o 5 5 -20 12433.99 12868.04 601.71 o 7 5 -20 10443.01 10796.40 527.00 o 9 5 -20 11285.25 11735.30 692.57 o 11 5 -20 10719.14 10800.43 658.24 o 13 5 -20 10855.47 11771.64 704.68 o 15 5 -20 9791.09 9150.79 623.92 o -4 6 -20 635.19 365.47 203.93 o -2 6 -20 1480.56 1298.31 246.34 o 0 6 -20 1856.48 1750.60 260.47 o 2 6 -20 2263.99 2116.07 268.55 o 4 6 -20 299.59 163.55 169.61 o 6 6 -20 1947.64 1904.06 224.13 o 8 6 -20 1420.15 1340.72 197.88 o 10 6 -20 2059.84 1895.98 317.01 o 12 6 -20 600.11 900.54 302.87 o 14 6 -20 57.26 161.53 252.39 o -3 7 -20 2631.25 2703.64 312.97 o -1 7 -20 3506.95 3315.44 325.08 o 1 7 -20 4900.38 4892.40 395.75 o 3 7 -20 8538.89 8793.40 565.36 o 5 7 -20 6597.39 6410.80 454.31 o 7 7 -20 7556.93 8119.00 448.25 o 9 7 -20 6377.08 6596.56 498.73 o 11 7 -20 5355.07 4896.44 440.17 o 13 7 -20 3584.09 3474.96 411.91 o -2 8 -20 4051.60 3997.92 375.56 o 0 8 -20 5356.32 5443.63 432.10 o 2 8 -20 7694.03 7157.89 500.75 o 4 8 -20 6460.12 6338.11 468.44 o 6 8 -20 4594.44 4407.80 369.50 o 8 8 -20 7335.23 8173.52 458.35 o 10 8 -20 6358.87 6945.88 524.98 o 12 8 -20 4987.26 5364.88 478.54 o -1 9 -20 1434.22 1431.58 262.49 o 1 9 -20 1036.56 850.06 226.14 o 3 9 -20 515.75 242.30 181.72 o 5 9 -20 40.68 26.25 173.65 o 7 9 -20 687.80 938.90 226.14 o 9 9 -20 1965.52 2170.59 335.18 o 11 9 -20 1414.44 1772.81 355.37 o 2 10 -20 5514.14 6348.21 486.62 o 4 10 -20 5833.43 6073.60 464.40 o 6 10 -20 8468.70 9126.56 603.73 o 8 10 -20 6828.83 6972.13 506.81 o -1 1 -19 14494.04 13994.73 1019.67 o 1 1 -19 12696.63 13467.73 710.74 o 3 1 -19 9371.87 9623.27 567.38 o 5 1 -19 15251.84 15579.76 797.56 o 7 1 -19 12768.11 12898.33 700.65 o 9 1 -19 13704.41 14257.22 769.30 o 11 1 -19 15104.98 14992.19 801.60 o 13 1 -19 5573.19 6045.34 474.50 o 15 1 -19 6359.28 6077.64 484.60 o 17 1 -19 8980.99 9003.39 619.88 o -2 2 -19 2309.40 2457.31 428.06 o 0 2 -19 2599.50 2546.15 276.62 o 2 2 -19 3841.48 3753.60 260.47 o 4 2 -19 9805.38 9998.83 490.65 o 6 2 -19 4705.04 4769.23 304.89 o 8 2 -19 5491.66 5502.18 333.16 o 10 2 -19 2076.10 2071.65 312.97 o 12 2 -19 6001.48 5391.13 446.23 o 14 2 -19 5002.29 5072.10 440.17 o 16 2 -19 4206.21 4100.89 419.98 o -3 3 -19 3480.97 3569.86 333.16 o -1 3 -19 4903.41 5098.35 393.73 o 1 3 -19 4065.01 4169.54 339.22 o 3 3 -19 2566.61 2673.35 234.22 o 5 3 -19 4418.10 4514.82 355.37 o 7 3 -19 6784.96 7204.33 393.73 o 9 3 -19 6688.89 7008.47 496.71 o 11 3 -19 4400.57 4484.53 407.87 o 13 3 -19 2173.03 1762.72 298.83 o 15 3 -19 1526.99 1272.06 288.74 o 17 3 -19 1026.78 1009.58 306.91 o -4 4 -19 10907.46 11256.76 670.36 o -2 4 -19 11623.56 12462.20 720.84 o 0 4 -19 7955.40 7943.34 512.86 o 2 4 -19 9979.08 10109.88 494.69 o 4 4 -19 11096.21 11676.75 549.21 o 6 4 -19 12360.89 12326.91 571.42 o 8 4 -19 14227.49 14967.96 668.34 o 10 4 -19 13221.36 13183.03 730.93 o 12 4 -19 10415.34 9867.59 617.86 o 14 4 -19 5920.32 5274.02 452.29 o 16 4 -19 6649.11 6632.91 529.02 o -7 5 -19 282.86 -98.94 216.05 o -5 5 -19 210.56 137.30 175.67 o -3 5 -19 917.91 751.12 209.99 o -1 5 -19 307.24 226.14 195.86 o 1 5 -19 185.29 220.09 173.65 o 3 5 -19 546.16 438.16 157.49 o 5 5 -19 1372.28 1286.20 189.80 o 7 5 -19 253.65 151.44 127.21 o 9 5 -19 2107.39 2186.74 312.97 o 11 5 -19 1027.72 936.89 264.51 o 13 5 -19 643.99 496.71 248.36 o 15 5 -19 245.90 440.17 270.57 o -6 6 -19 9366.22 9029.64 589.59 o -4 6 -19 6017.37 6233.12 458.35 o -2 6 -19 5678.87 5855.54 436.14 o 0 6 -19 6885.95 6570.31 456.33 o 2 6 -19 13235.70 13427.35 763.24 o 4 6 -19 14630.19 15278.91 678.43 o 6 6 -19 10019.02 10455.16 516.90 o 8 6 -19 7134.13 7297.21 407.87 o 10 6 -19 6906.47 6606.66 488.63 o 12 6 -19 10137.22 10739.86 666.32 o 14 6 -19 9544.16 8841.86 591.61 o 16 6 -19 7977.32 7686.90 579.50 o -5 7 -19 3817.67 3676.87 353.35 o -3 7 -19 2519.04 2093.86 276.62 o -1 7 -19 4799.69 4726.83 391.72 o 1 7 -19 8068.02 8147.27 529.02 o 3 7 -19 4625.91 4423.96 365.47 o 5 7 -19 4510.77 4611.74 310.95 o 7 7 -19 4003.20 4115.03 300.85 o 9 7 -19 4867.95 4587.51 405.85 o 11 7 -19 3131.13 3085.26 365.47 o 13 7 -19 3099.00 2927.77 373.54 o 15 7 -19 3085.00 3495.15 415.94 o -4 8 -19 909.40 809.68 226.14 o -2 8 -19 2031.11 1952.52 280.66 o 0 8 -19 2734.71 2739.99 304.89 o 2 8 -19 2290.11 2301.83 282.68 o 4 8 -19 854.57 797.56 209.99 o 6 8 -19 2205.44 2101.94 234.22 o 8 8 -19 4010.06 4337.13 314.99 o 10 8 -19 2994.66 3359.87 379.60 o 12 8 -19 1865.66 1659.74 327.10 o 14 8 -19 679.58 349.31 260.47 o -3 9 -19 6050.12 6000.91 456.33 o -1 9 -19 7537.06 7600.08 524.98 o 1 9 -19 9490.89 10362.28 648.15 o 3 9 -19 6149.01 6265.42 458.35 o 5 9 -19 6297.42 6418.88 466.42 o 7 9 -19 8837.78 9013.49 474.50 o 9 9 -19 6416.99 6844.92 403.83 o 11 9 -19 6938.15 7466.82 543.15 o 0 10 -19 33.02 50.48 183.74 o 2 10 -19 256.02 197.88 187.78 o 4 10 -19 646.98 670.36 222.11 o 6 10 -19 391.60 385.66 197.88 o 8 10 -19 230.70 272.59 191.82 o 10 10 -19 277.20 181.72 302.87 o 3 11 -19 5300.79 5671.79 442.19 o 5 11 -19 8633.20 9257.80 607.76 o 7 11 -19 5807.97 6404.74 478.54 o -2 0 -18 11328.12 12173.46 910.64 o 0 0 -18 20847.45 21287.90 1427.54 o 2 0 -18 19489.76 20748.79 1403.31 o 4 0 -18 26466.64 26804.22 1748.58 o 6 0 -18 19012.57 18077.45 1255.91 o 8 0 -18 14868.54 15583.80 1140.82 o 10 0 -18 12917.63 13588.88 1043.90 o 12 0 -18 6007.23 5554.68 603.73 o 14 0 -18 11762.54 10978.12 922.75 o 16 0 -18 13047.19 12413.74 1041.88 o 18 0 -18 8281.50 8252.27 837.95 o -3 1 -18 1810.80 2063.57 381.62 o -1 1 -18 69.55 60.57 173.65 o 1 1 -18 1229.80 1364.95 244.32 o 3 1 -18 10116.91 9706.05 464.40 o 5 1 -18 2452.71 2556.24 220.09 o 7 1 -18 3652.44 3606.20 339.22 o 9 1 -18 487.78 432.10 214.03 o 11 1 -18 1291.55 1112.55 250.37 o 13 1 -18 2466.86 2437.11 319.03 o 15 1 -18 2791.51 2782.39 349.31 o 17 1 -18 946.37 1072.17 300.85 o -4 2 -18 6536.04 6075.62 613.82 o -2 2 -18 11850.23 12411.72 704.68 o 0 2 -18 16796.95 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