#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/60/2016039.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_2016039_Fobs loop_ _publ_author_name 'Harding, Duncan A. J.' 'Hope, Eric G.' 'Solan, Gregory A.' 'Fawcett, John' _publ_section_title ; cis-Dicarbonyl-cis-dichlorido-trans-bis(triphenylphosphine-\kP)iridium(III) tetrafluoridoborate, formed by reaction of (cycloocta-1,5-diene)bis(triphenylphosphine)iridium tetrafluoridoborate with carbonyl fluoride in dichloromethane solution ; _journal_coeditor_code GD3114 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m321 _journal_page_last m322 _journal_volume 63 _journal_year 2007 _space_group_IT_number 18 _symmetry_space_group_name_Hall 'P 2 2ab' _symmetry_space_group_name_H-M 'P 21 21 2' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 11.2488 _cell_length_b 14.6091 _cell_length_c 10.6711 _exptl_crystal_F_000 912.00 _reflns_d_resolution_high 0.7698 _[local]_cod_data_source_file gd3114Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 04049 in P2(1)2(1)2' _shelx_refln_list_code 4 _shelx_f_calc_maximum 274.76 _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' '-x+1/2, y+1/2, -z' 'x+1/2, -y+1/2, -z' 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 5721.69 6290.88 161.20 o 4 0 0 75494.51 81142.46 3448.63 o 6 0 0 2278.01 2012.86 63.78 o 8 0 0 7823.44 8101.96 212.97 o 10 0 0 6710.16 6906.75 155.05 o 12 0 0 384.69 378.76 91.04 o 1 1 0 43815.70 45537.94 958.04 o 2 1 0 103.63 129.23 7.73 o 3 1 0 42019.69 45163.13 914.67 o 4 1 0 4044.34 4265.80 52.90 o 5 1 0 36762.04 39789.50 666.72 o 6 1 0 543.56 536.41 25.53 o 7 1 0 7346.75 7635.06 94.12 o 8 1 0 675.08 638.49 31.20 o 9 1 0 10031.18 9919.96 213.64 o 10 1 0 193.43 162.00 22.84 o 11 1 0 1898.70 1936.75 78.42 o 12 1 0 64.29 73.99 26.67 o 13 1 0 2616.96 2381.02 137.91 o 0 2 0 55317.99 58207.09 941.12 o 1 2 0 1325.60 1358.18 23.28 o 2 2 0 25011.11 27033.46 418.02 o 3 2 0 9852.18 10735.59 156.42 o 4 2 0 14393.87 15523.97 101.83 o 5 2 0 209.55 175.13 15.26 o 6 2 0 19895.11 20540.57 401.21 o 7 2 0 3103.16 3285.53 68.48 o 8 2 0 5703.72 5770.00 128.92 o 9 2 0 545.31 521.50 33.49 o 10 2 0 12020.65 11698.30 324.79 o 11 2 0 17.02 19.37 16.53 o 12 2 0 1179.21 1221.15 67.15 o 13 2 0 94.59 91.99 28.81 o 14 2 0 3747.57 3544.67 258.93 o 1 3 0 27508.17 30153.88 607.06 o 2 3 0 1439.15 1435.52 31.31 o 3 3 0 10963.32 11817.43 173.41 o 4 3 0 11796.37 13202.42 159.38 o 5 3 0 6759.42 6474.12 103.09 o 6 3 0 67.68 83.84 13.09 o 7 3 0 8881.30 9136.04 139.78 o 8 3 0 1399.68 1416.40 45.30 o 9 3 0 8254.58 8077.68 216.60 o 10 3 0 86.18 75.23 23.78 o 11 3 0 7533.72 7269.77 156.76 o 12 3 0 234.45 231.04 38.71 o 13 3 0 2677.23 2976.38 129.46 o 14 3 0 37.88 37.92 40.96 o 0 4 0 2602.29 2707.97 53.36 o 1 4 0 8792.41 9438.66 126.12 o 2 4 0 685.25 711.81 24.66 o 3 4 0 404.70 378.10 20.78 o 4 4 0 6895.67 7062.74 70.06 o 5 4 0 1269.77 1305.36 34.10 o 6 4 0 9550.86 9850.78 139.64 o 7 4 0 217.01 270.76 22.62 o 8 4 0 12130.82 12620.06 152.82 o 9 4 0 565.91 535.82 47.07 o 10 4 0 7562.23 7830.83 159.93 o 11 4 0 153.16 152.18 31.48 o 12 4 0 4689.40 4727.76 135.63 o 13 4 0 392.71 433.33 62.49 o 14 4 0 5024.65 5257.54 225.82 o 1 5 0 14503.56 15466.19 216.28 o 2 5 0 1276.91 1366.03 28.39 o 3 5 0 2687.59 2747.47 62.53 o 4 5 0 0.56 4.34 7.33 o 5 5 0 8250.87 8202.20 123.52 o 6 5 0 1055.63 946.56 31.74 o 7 5 0 2935.67 2773.92 90.29 o 8 5 0 126.97 122.09 26.62 o 9 5 0 10565.50 10511.04 179.64 o 10 5 0 130.26 123.07 29.06 o 11 5 0 5405.62 5583.71 144.73 o 12 5 0 9.46 11.18 17.44 o 13 5 0 3927.17 4129.12 158.02 o 14 5 0 224.82 241.27 50.19 o 0 6 0 5534.89 5718.48 155.04 o 1 6 0 824.32 819.74 25.05 o 2 6 0 10160.97 10277.53 151.75 o 3 6 0 1721.18 1722.06 45.35 o 4 6 0 6783.27 6948.98 95.45 o 5 6 0 1936.92 1882.30 52.00 o 6 6 0 7087.46 6650.99 217.52 o 7 6 0 1411.63 1326.83 60.30 o 8 6 0 5632.40 5601.87 140.74 o 9 6 0 11.57 6.86 15.53 o 10 6 0 4091.88 4088.40 121.15 o 11 6 0 627.99 624.65 59.08 o 12 6 0 3952.89 4041.00 148.97 o 13 6 0 29.39 39.43 25.11 o 1 7 0 22247.42 23671.05 350.29 o 2 7 0 2132.29 2147.95 40.96 o 3 7 0 8111.35 7974.24 101.94 o 4 7 0 15.82 26.76 10.66 o 5 7 0 6131.81 6011.80 97.11 o 6 7 0 1523.54 1407.58 61.56 o 7 7 0 5708.63 5684.22 127.79 o 8 7 0 0.30 32.31 17.63 o 9 7 0 6035.74 5894.24 142.02 o 10 7 0 865.13 843.03 63.98 o 11 7 0 2229.53 2168.50 94.76 o 12 7 0 111.94 120.30 37.63 o 13 7 0 2608.84 2684.13 132.78 o 0 8 0 12738.78 12415.72 286.09 o 1 8 0 85.82 80.37 12.21 o 2 8 0 30028.99 31541.39 282.13 o 3 8 0 1594.32 1580.03 49.49 o 4 8 0 8078.53 8078.92 122.96 o 5 8 0 36.83 40.32 16.82 o 6 8 0 8187.53 8195.39 203.95 o 7 8 0 153.17 159.92 30.42 o 8 8 0 4846.39 4879.08 162.46 o 9 8 0 2.39 16.34 16.44 o 10 8 0 2243.11 2064.10 91.24 o 11 8 0 232.53 250.81 41.72 o 12 8 0 2844.93 2922.28 162.18 o 13 8 0 234.18 285.12 57.87 o 1 9 0 11069.09 11222.88 199.62 o 2 9 0 199.08 201.58 18.12 o 3 9 0 12893.65 12622.11 316.70 o 4 9 0 3206.92 3139.77 73.73 o 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4312.16 164.06 o 4 15 0 359.09 345.00 46.50 o 5 15 0 1725.73 1804.83 89.93 o 6 15 0 10.46 42.70 20.45 o 7 15 0 3909.08 4278.23 168.66 o 8 15 0 291.02 406.41 54.59 o 0 16 0 3496.38 3748.04 279.40 o 1 16 0 264.58 246.94 42.99 o 2 16 0 3929.37 3884.11 154.12 o 3 16 0 65.20 114.62 33.62 o 4 16 0 3437.92 3242.71 140.83 o 5 16 0 0.90 18.61 17.45 o 6 16 0 3010.69 3155.07 265.47 o 7 16 0 100.78 118.17 33.42 o 1 17 0 3572.84 3579.14 275.55 o 2 17 0 39.08 68.58 27.03 o 3 17 0 4479.65 4639.19 265.72 o 4 17 0 385.83 408.84 62.06 o 5 17 0 1138.33 1114.18 98.08 o 6 17 0 147.45 167.36 42.23 o 0 18 0 3051.02 3618.07 287.92 o 1 18 0 107.73 86.39 42.60 o 2 18 0 3301.69 3339.32 190.33 o 3 18 0 3.49 37.67 22.59 o 4 18 0 2292.84 2204.42 238.95 o 0 0 1 24768.91 25646.32 141.22 o 1 0 1 9476.11 9866.03 176.64 o 2 0 1 3874.13 4036.34 59.15 o 3 0 1 16723.94 18330.60 373.98 o 4 0 1 12287.03 12762.79 252.69 o 5 0 1 11205.20 11709.17 102.01 o 6 0 1 6401.68 6498.26 111.25 o 7 0 1 1637.27 1613.05 44.66 o 8 0 1 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3411.76 107.46 o -9 5 1 2397.35 2286.84 84.73 o -8 5 1 4284.38 4386.47 94.83 o -7 5 1 2072.86 2050.62 62.11 o -6 5 1 4983.59 4844.93 74.69 o -5 5 1 3955.40 3830.85 61.68 o -4 5 1 5495.71 5332.31 67.46 o -3 5 1 2737.07 2864.43 60.92 o -2 5 1 12969.13 13474.84 226.40 o -1 5 1 1848.58 1839.94 32.28 o 0 5 1 18233.59 19685.46 389.02 o 1 5 1 2424.76 2497.57 42.38 o 2 5 1 13812.06 14576.30 176.65 o 3 5 1 1973.99 1869.80 39.54 o 4 5 1 5710.69 5561.28 74.05 o 5 5 1 3525.11 3327.49 71.53 o 6 5 1 6019.09 5823.44 89.39 o 7 5 1 1730.26 1664.27 65.03 o 8 5 1 4202.28 4142.49 106.99 o 9 5 1 2862.52 2737.58 126.11 o 10 5 1 3899.21 3960.15 115.82 o 11 5 1 2250.70 2269.24 92.16 o 12 5 1 1816.69 1814.80 86.25 o 13 5 1 1163.02 1248.37 75.90 o 14 5 1 1735.15 1932.31 200.73 o -13 6 1 2196.89 2226.57 122.51 o -12 6 1 1362.46 1315.83 89.84 o -11 6 1 2200.39 2218.93 112.85 o -10 6 1 1692.90 1851.46 82.23 o -9 6 1 3154.64 3103.09 101.10 o -8 6 1 1973.69 1857.24 75.14 o -7 6 1 4519.99 4576.79 102.08 o -6 6 1 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