#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:47:07 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181095 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/75/2217517.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_2217517_Fobs loop_ _publ_author_name 'Lee, Kajin' 'Lough, Alan J.' 'Manners, Ian' _publ_section_title ; [1,2-Bis(dimethylphosphino)ethane]carbonyl(\h^5^-cyclopentadienyl)iron(II) diphenylphosphinoylborate ; _journal_coeditor_code HB2681 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m338 _journal_page_last m339 _journal_volume 64 _journal_year 2008 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 67.491 _cell_angle_beta 81.155 _cell_angle_gamma 71.497 _cell_length_a 9.0244 _cell_length_b 11.4671 _cell_length_c 14.0568 _exptl_crystal_F_000 540.00 _reflns_d_resolution_high 0.8436 _cod_data_source_file hb2681Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' k07292' _shelx_refln_list_code 4 _shelx_f_calc_maximum 147.38 _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' loop_ _refln_index_h _refln_index_k 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1183.08 92.25 o -6 2 0 126.62 128.47 23.56 o -5 2 0 522.69 581.42 64.87 o -4 2 0 19.46 1.73 7.76 o -3 2 0 1387.23 1392.78 47.83 o -2 2 0 1606.02 1743.91 76.73 o -1 2 0 1308.61 1172.25 74.39 o 0 2 0 1868.98 2065.63 88.71 o 1 2 0 1528.79 1845.18 54.46 o 2 2 0 1815.61 1873.22 63.39 o 3 2 0 69.81 92.70 10.36 o 4 2 0 93.37 63.25 11.64 o 5 2 0 32.48 26.47 11.47 o 6 2 0 43.42 13.96 12.48 o 7 2 0 313.38 280.09 27.03 o 8 2 0 22.97 17.61 22.95 o 9 2 0 359.17 441.39 58.58 o 10 2 0 15.12 31.57 33.42 o -9 3 0 0.45 -27.64 27.64 o -8 3 0 400.60 330.87 89.23 o -7 3 0 540.78 604.33 85.05 o -6 3 0 280.71 247.75 57.20 o -5 3 0 75.28 72.10 11.46 o -4 3 0 198.50 201.90 18.08 o -3 3 0 2177.73 2458.18 129.91 o -2 3 0 2503.14 2555.20 136.51 o -1 3 0 3425.14 2909.40 248.68 o 0 3 0 2447.91 2150.05 103.99 o 1 3 0 3762.90 3909.16 107.82 o 2 3 0 3684.43 3932.75 147.81 o 3 3 0 1002.38 838.65 76.65 o 4 3 0 4771.80 5308.52 247.58 o 5 3 0 453.30 570.02 32.99 o 6 3 0 487.92 521.10 33.89 o 7 3 0 3.05 -1.80 12.50 o 8 3 0 929.20 1037.02 113.89 o 9 3 0 286.39 378.49 64.62 o 10 3 0 6.90 99.65 48.96 o -8 4 0 236.85 251.90 49.15 o -7 4 0 159.27 134.54 28.90 o -6 4 0 705.59 834.91 53.17 o -5 4 0 460.93 444.18 36.73 o -4 4 0 1569.78 1574.60 97.14 o -3 4 0 1676.85 1691.55 125.72 o -2 4 0 1253.09 1182.63 44.13 o -1 4 0 95.91 56.32 6.95 o 0 4 0 1486.93 1396.04 103.42 o 1 4 0 8190.81 8689.21 225.62 o 2 4 0 66.30 44.35 10.67 o 3 4 0 4023.43 4083.51 183.08 o 4 4 0 400.77 381.46 22.76 o 5 4 0 6580.80 7483.80 336.81 o 6 4 0 949.87 1031.90 52.32 o 7 4 0 1898.16 2304.75 102.91 o 8 4 0 271.43 280.45 52.91 o 10 4 0 343.56 399.21 66.60 o -8 5 0 251.12 119.40 64.56 o -7 5 0 631.21 768.27 200.84 o -6 5 0 34.07 15.63 10.16 o -5 5 0 442.01 401.87 41.80 o -4 5 0 32.48 27.53 13.10 o -3 5 0 2654.67 2545.25 83.66 o -2 5 0 1655.52 1427.17 143.57 o -1 5 0 585.83 540.18 52.15 o 0 5 0 1084.66 1113.36 78.27 o 1 5 0 669.37 783.93 24.77 o 2 5 0 7137.08 8254.11 217.92 o 3 5 0 656.90 655.13 69.12 o 4 5 0 2903.44 3016.35 166.86 o 5 5 0 654.67 617.45 35.14 o 6 5 0 409.72 434.36 34.16 o 7 5 0 1058.63 1013.06 61.05 o 8 5 0 907.68 1121.29 93.11 o 9 5 0 650.99 731.82 82.01 o 10 5 0 349.40 393.66 72.27 o -7 6 0 167.50 23.68 51.67 o -6 6 0 351.79 424.51 26.13 o -5 6 0 64.18 54.07 12.58 o -4 6 0 4.65 6.71 5.80 o -3 6 0 53.75 50.98 18.75 o -2 6 0 1304.85 1087.77 123.75 o -1 6 0 697.04 619.29 56.17 o 0 6 0 54.10 29.33 11.47 o 1 6 0 289.73 272.89 11.97 o 2 6 0 10.12 5.97 6.84 o 3 6 0 147.98 158.58 16.08 o 4 6 0 78.08 74.74 13.21 o 5 6 0 10.12 20.72 12.30 o 6 6 0 1302.00 1336.45 82.32 o 7 6 0 43.20 20.35 25.41 o 8 6 0 27.09 -22.08 35.02 o 9 6 0 0.72 -29.97 29.97 o 10 6 0 23.56 -28.24 35.76 o -6 7 0 228.33 205.83 44.64 o -5 7 0 27.74 -7.77 34.78 o -4 7 0 22.94 33.30 29.60 o -3 7 0 3.05 14.14 20.66 o -2 7 0 261.91 210.44 43.84 o -1 7 0 69.89 67.49 14.54 o 0 7 0 3.37 -10.59 10.59 o 1 7 0 615.49 576.56 43.63 o 2 7 0 215.15 216.96 12.99 o 3 7 0 81.71 62.55 12.27 o 4 7 0 868.49 787.08 58.70 o 5 7 0 1049.94 1005.14 103.35 o 6 7 0 942.31 965.19 73.07 o 7 7 0 39.59 27.84 19.50 o 9 7 0 350.02 407.84 68.69 o 10 7 0 4.61 5.55 41.07 o -5 8 0 79.46 49.33 39.83 o -4 8 0 4.69 -20.10 30.96 o -2 8 0 81.52 3.58 32.31 o -1 8 0 816.60 643.52 89.04 o 0 8 0 6.93 -9.28 16.50 o 1 8 0 853.36 871.12 70.19 o 2 8 0 2448.75 2481.88 96.94 o 3 8 0 14.84 20.63 10.52 o 4 8 0 669.09 661.17 59.51 o 5 8 0 184.73 162.06 23.33 o 6 8 0 971.30 1014.04 60.16 o 7 8 0 574.45 687.44 57.59 o 8 8 0 113.17 132.33 44.77 o -1 9 0 0.98 14.55 29.23 o 0 9 0 52.25 15.71 25.53 o 1 9 0 25.67 8.65 6.42 o 2 9 0 134.22 133.12 11.30 o 3 9 0 954.79 1070.44 45.55 o 4 9 0 89.73 38.28 22.88 o 5 9 0 1744.60 1845.38 96.38 o 6 9 0 139.10 133.71 50.44 o 7 9 0 326.24 314.98 50.56 o 8 9 0 48.25 63.64 30.09 o 9 9 0 348.82 323.98 65.12 o 0 10 0 87.67 64.98 25.61 o 1 10 0 34.34 8.13 22.33 o 2 10 0 249.04 245.91 38.97 o 3 10 0 1.23 5.23 10.15 o 4 10 0 254.54 225.69 30.96 o 5 10 0 52.36 66.77 38.05 o 6 10 0 748.72 832.58 71.53 o 7 10 0 468.70 484.18 71.41 o 8 10 0 91.26 52.66 43.90 o 0 11 0 36.28 18.62 39.22 o 1 11 0 40.21 -32.07 43.29 o 2 11 0 56.10 55.76 17.08 o 3 11 0 16.97 19.14 16.59 o 4 11 0 1.32 -5.57 15.41 o 5 11 0 90.62 94.59 33.30 o 6 11 0 65.59 50.93 34.04 o 7 11 0 158.08 216.44 45.38 o 1 12 0 33.97 53.03 37.86 o 2 12 0 138.85 69.31 38.48 o 3 12 0 491.89 540.36 47.05 o 4 12 0 24.14 21.48 18.42 o 5 12 0 7.02 29.96 18.47 o -4 -12 1 28.71 44.51 19.90 o -3 -12 1 230.39 276.62 57.72 o -2 -12 1 62.91 63.51 40.45 o -1 -12 1 132.32 163.04 47.48 o -6 -11 1 480.32 677.44 69.80 o -5 -11 1 33.82 37.37 27.63 o -4 -11 1 617.50 683.89 53.58 o -3 -11 1 108.79 127.89 23.90 o -2 -11 1 217.73 266.34 83.86 o 0 -11 1 439.37 474.07 73.38 o -8 -10 1 50.26 12.21 40.08 o -7 -10 1 900.26 993.65 96.57 o -6 -10 1 19.96 13.32 26.64 o -5 -10 1 381.46 340.88 42.92 o -4 -10 1 41.74 14.25 17.33 o -3 -10 1 1650.78 1780.67 72.91 o -2 -10 1 308.82 317.25 39.43 o -1 -10 1 33.41 18.75 35.76 o 0 -10 1 38.66 3.70 22.05 o -8 -9 1 9.89 -35.15 35.15 o -7 -9 1 392.08 411.67 53.89 o -5 -9 1 55.88 55.27 15.35 o -4 -9 1 30.34 6.48 19.98 o -3 -9 1 50.78 26.29 11.48 o -2 -9 1 625.08 614.32 44.73 o -1 -9 1 324.02 417.33 35.95 o 0 -9 1 211.19 138.05 28.86 o 1 -9 1 88.86 -21.83 36.26 o -9 -8 1 179.26 254.55 56.61 o -8 -8 1 69.56 65.86 46.37 o -7 -8 1 262.61 224.33 48.84 o -6 -8 1 392.49 296.79 32.67 o -5 -8 1 6.36 19.73 21.46 o -4 -8 1 213.85 158.83 20.13 o -3 -8 1 38.22 12.66 10.09 o -2 -8 1 26.11 25.46 11.38 o -1 -8 1 89.87 76.56 15.01 o 0 -8 1 89.37 67.52 18.15 o 1 -8 1 3.30 -23.56 30.71 o 4 -8 1 16.32 34.53 25.41 o 5 -8 1 160.59 150.71 49.08 o -9 -7 1 29.04 -33.30 44.27 o -8 -7 1 16.25 -30.83 36.26 o -7 -7 1 78.45 45.12 32.37 o -6 -7 1 300.95 195.10 33.05 o -5 -7 1 671.53 676.59 55.19 o -4 -7 1 48.31 41.86 13.95 o -3 -7 1 327.68 281.02 19.52 o -2 -7 1 24.70 34.31 10.89 o -1 -7 1 0.82 5.45 5.34 o 0 -7 1 111.59 106.40 17.26 o 1 -7 1 1182.07 1083.16 62.28 o 2 -7 1 1500.22 1460.49 147.19 o 3 -7 1 8.74 0.00 31.70 o 4 -7 1 33.99 71.41 34.78 o 5 -7 1 50.76 0.00 32.56 o 6 -7 1 522.45 464.45 71.04 o -10 -6 1 38.11 11.35 39.71 o -9 -6 1 121.16 157.37 50.69 o -8 -6 1 17.76 12.95 25.78 o -7 -6 1 169.36 112.10 30.83 o -6 -6 1 865.32 867.69 47.63 o -5 -6 1 33.67 28.35 15.40 o -4 -6 1 479.84 439.72 27.99 o -3 -6 1 9.48 4.91 11.41 o -2 -6 1 4423.21 4596.66 184.44 o -1 -6 1 379.71 262.99 22.74 o 0 -6 1 39.51 42.92 4.11 o 1 -6 1 269.55 255.39 25.84 o 2 -6 1 135.09 66.81 17.54 o 3 -6 1 441.37 325.10 39.96 o 4 -6 1 18.48 10.80 9.59 o 5 -6 1 447.95 493.66 46.68 o 6 -6 1 304.18 324.39 30.20 o 7 -6 1 262.13 261.08 54.02 o -10 -5 1 148.03 159.83 60.92 o -9 -5 1 106.67 153.42 51.18 o -8 -5 1 11.26 26.27 26.27 o -7 -5 1 21.93 33.18 22.08 o -6 -5 1 516.79 536.42 40.39 o -5 -5 1 1310.21 1406.90 83.37 o -4 -5 1 142.89 133.29 14.95 o -3 -5 1 420.92 397.92 23.05 o -2 -5 1 21.69 18.69 9.99 o -1 -5 1 534.97 427.71 15.59 o 0 -5 1 1901.04 1873.95 131.62 o 1 -5 1 41.91 18.92 14.92 o 2 -5 1 1176.63 955.43 68.23 o 3 -5 1 28.50 19.62 6.57 o 4 -5 1 375.69 410.46 49.95 o 5 -5 1 35.60 25.17 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536.12 39.98 o 3 -3 1 271.67 226.00 16.81 o 4 -3 1 2361.16 2577.81 152.91 o 5 -3 1 92.35 88.38 11.58 o 6 -3 1 30.34 0.11 12.82 o 7 -3 1 743.45 911.25 101.86 o 8 -3 1 394.29 347.02 83.18 o 9 -3 1 168.34 100.91 98.23 o -10 -2 1 20.97 -11.22 35.39 o -9 -2 1 193.52 115.31 43.53 o -8 -2 1 357.75 416.67 86.27 o -7 -2 1 88.36 74.15 21.79 o -6 -2 1 1.16 -3.81 21.03 o -5 -2 1 357.71 316.30 24.81 o -4 -2 1 51.03 78.52 12.20 o -3 -2 1 4.10 2.09 5.84 o -2 -2 1 2777.14 2616.10 83.04 o -1 -2 1 93.40 106.60 7.60 o 0 -2 1 11179.62 10347.91 218.33 o 1 -2 1 762.18 685.34 45.39 o 2 -2 1 1155.15 1187.16 57.64 o 3 -2 1 1258.64 1200.72 39.71 o 4 -2 1 3248.25 3860.01 115.60 o 5 -2 1 13.52 -2.43 12.58 o 6 -2 1 137.61 146.62 18.24 o 7 -2 1 53.05 64.27 18.59 o 8 -2 1 382.20 415.49 47.36 o 9 -2 1 8.24 13.69 25.78 o -9 -1 1 11.55 -31.70 39.09 o -8 -1 1 102.66 90.53 20.98 o -7 -1 1 2.86 -10.83 13.67 o -6 -1 1 296.72 306.84 25.51 o -5 -1 1 287.11 270.37 21.53 o -4 -1 1 990.03 1183.06 94.59 o -3 -1 1 135.38 127.24 12.31 o -2 -1 1 83.83 129.55 30.22 o -1 -1 1 3116.34 3259.78 143.31 o 0 -1 1 6909.04 6946.92 151.53 o 1 -1 1 5424.81 4822.83 179.09 o 2 -1 1 4002.50 4426.39 161.00 o 3 -1 1 1863.56 1964.32 63.11 o 4 -1 1 124.68 100.62 11.91 o 5 -1 1 1338.82 1461.08 54.84 o 6 -1 1 414.53 528.62 32.18 o 7 -1 1 1570.68 1919.33 76.10 o 8 -1 1 243.17 274.03 32.90 o 9 -1 1 177.30 147.25 43.90 o -10 0 1 97.20 113.71 51.55 o -9 0 1 311.26 252.82 49.21 o -8 0 1 364.46 390.36 38.11 o -7 0 1 466.68 512.15 36.02 o -6 0 1 4.04 9.60 11.11 o -5 0 1 220.27 215.81 20.27 o -4 0 1 5595.71 6446.98 220.14 o -3 0 1 6532.13 7196.20 378.06 o -2 0 1 4.58 0.00 2.92 o -1 0 1 332.81 383.25 15.39 o 1 0 1 1284.27 1511.41 45.72 o 2 0 1 1004.17 1035.40 34.50 o 3 0 1 5527.48 6037.74 245.42 o 4 0 1 2519.33 2860.00 93.22 o 5 0 1 1459.98 1730.22 62.61 o 6 0 1 38.48 23.78 13.95 o 7 0 1 102.21 165.13 22.70 o 8 0 1 379.99 459.29 40.44 o 9 0 1 3.03 9.00 35.76 o 10 0 1 39.82 47.36 42.18 o -9 1 1 3.43 -33.55 33.55 o -8 1 1 811.22 1012.59 58.59 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