#------------------------------------------------------------------------------ #$Date: 2013-02-22 12:27:16 +0200 (Fri, 22 Feb 2013) $ #$Revision: 74188 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/62/2236268.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_2236268_Fobs loop_ _publ_author_name 'Engelbrecht, Ilana' 'Visser, Hendrik G.' 'Roodt, Andreas' _publ_section_title ; Tricarbonylbis(triphenylphosphane-\kP)iridium(I) hexafluoridophosphate methanol monosolvate ; _journal_coeditor_code HB6932 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1187 _journal_page_last m1188 _journal_volume 68 _journal_year 2012 _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 125.297 _cell_angle_gamma 90.000 _cell_length_a 16.4870 _cell_length_b 13.5710 _cell_length_c 20.9030 _exptl_crystal_F_000 1928.00 _reflns_d_resolution_high 0.7489 _[local]_cod_data_source_file hb6932Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 12Cie1_0ma in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 534.97 _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 92842.45 99209.90 1533.38 o 3 0 0 411.11 403.28 18.75 o 4 0 0 1554.14 1632.64 30.21 o 5 0 0 27212.73 26970.27 402.25 o 6 0 0 2520.18 2120.28 49.41 o 7 0 0 11966.56 11098.05 208.79 o 8 0 0 31174.92 30224.72 612.85 o 9 0 0 12407.89 12216.62 301.05 o 10 0 0 33298.88 32084.32 528.48 o 11 0 0 20997.40 19735.67 358.18 o 12 0 0 7893.31 7361.03 213.90 o 13 0 0 13373.87 13682.71 364.82 o 14 0 0 7302.02 7192.58 451.56 o 15 0 0 10699.92 10990.19 315.59 o 16 0 0 221.45 275.85 188.03 o 17 0 0 7235.30 7550.01 358.54 o 1 1 0 105056.27 107282.55 1306.83 o 2 1 0 1401.18 1658.38 24.76 o 3 1 0 12131.74 12956.83 144.11 o 4 1 0 32495.62 33753.64 366.90 o 5 1 0 41523.34 42929.41 467.17 o 6 1 0 2557.03 2580.34 37.96 o 7 1 0 11648.58 10878.14 129.92 o 8 1 0 965.19 1030.51 31.09 o 9 1 0 6795.87 6699.73 84.81 o 10 1 0 12462.14 12010.21 179.79 o 11 1 0 10716.68 10533.55 134.42 o 12 1 0 22037.61 21327.91 341.25 o 13 1 0 5302.48 4915.05 118.64 o 14 1 0 9890.31 10098.77 206.09 o 15 1 0 51.81 60.69 40.79 o 16 1 0 5911.41 5909.58 170.32 o 17 1 0 17.62 61.83 51.03 o 0 2 0 18967.19 19473.71 252.19 o 1 2 0 6906.54 7241.52 74.48 o 2 2 0 854.18 812.24 20.93 o 3 2 0 2268.51 2347.21 36.84 o 4 2 0 26.15 3.81 8.12 o 5 2 0 2105.72 2114.27 38.15 o 6 2 0 4229.46 4066.17 52.07 o 7 2 0 6530.46 6684.52 82.49 o 8 2 0 3260.93 3411.13 48.51 o 9 2 0 3192.46 3165.83 62.87 o 10 2 0 73.53 71.07 15.72 o 11 2 0 6193.17 5889.33 75.93 o 12 2 0 8.61 -41.20 24.20 o 13 2 0 33.08 40.58 31.00 o 14 2 0 5.10 9.40 34.18 o 15 2 0 1794.21 1719.38 88.04 o 16 2 0 132.54 138.78 51.41 o 17 2 0 673.94 737.89 72.18 o 1 3 0 13058.25 13705.85 132.57 o 2 3 0 15053.23 15860.79 172.49 o 3 3 0 18598.19 18806.46 244.63 o 4 3 0 1114.31 1299.20 36.79 o 5 3 0 17587.60 19165.71 228.42 o 6 3 0 6492.89 6331.50 78.06 o 7 3 0 13717.40 13203.95 148.50 o 8 3 0 8758.77 8458.95 116.79 o 9 3 0 5180.18 4987.85 75.34 o 10 3 0 2338.73 2197.29 50.29 o 11 3 0 475.81 553.67 27.56 o 12 3 0 3707.05 3866.19 84.73 o 13 3 0 380.79 345.76 34.39 o 14 3 0 3763.82 3943.35 115.74 o 15 3 0 1873.46 2023.92 94.82 o 16 3 0 3205.41 3125.45 120.58 o 17 3 0 719.04 676.23 70.55 o 0 4 0 19182.21 20137.63 243.18 o 1 4 0 12163.59 13445.14 126.21 o 2 4 0 43296.52 45906.93 463.65 o 3 4 0 345.30 305.26 13.36 o 4 4 0 130630.71 133573.70 1871.23 o 5 4 0 10495.81 10923.81 152.30 o 6 4 0 42479.39 41738.36 488.32 o 7 4 0 14796.92 13832.82 182.01 o 8 4 0 31947.36 30572.91 333.88 o 9 4 0 8732.06 8687.72 109.71 o 10 4 0 7774.06 7603.20 138.92 o 11 4 0 15843.48 15217.76 242.54 o 12 4 0 7336.26 7054.06 124.59 o 13 4 0 10850.33 11308.35 199.72 o 14 4 0 2839.97 2710.52 102.19 o 15 4 0 11284.22 10766.62 256.82 o 16 4 0 1319.44 1265.91 79.94 o 17 4 0 10776.10 10432.88 322.00 o 1 5 0 87467.26 90826.71 819.04 o 2 5 0 80.31 46.77 7.55 o 3 5 0 76333.29 79328.45 893.09 o 4 5 0 349.41 301.18 23.15 o 5 5 0 28431.54 27693.23 521.58 o 6 5 0 20194.43 19832.21 321.93 o 7 5 0 19768.33 19634.37 291.32 o 8 5 0 10992.82 11061.11 158.96 o 9 5 0 15456.07 15144.81 185.65 o 10 5 0 13684.01 13822.73 171.74 o 11 5 0 6543.63 6492.17 101.11 o 12 5 0 6137.52 6252.56 155.54 o 13 5 0 7093.44 7040.78 155.55 o 14 5 0 7206.68 6986.12 179.35 o 15 5 0 3422.49 3523.65 117.23 o 16 5 0 9408.57 9737.27 240.47 o 17 5 0 555.73 447.00 60.17 o 0 6 0 34680.31 34010.07 502.02 o 1 6 0 41.19 34.79 7.98 o 2 6 0 6165.01 6058.69 68.70 o 3 6 0 22.82 98.30 27.34 o 4 6 0 2542.94 2468.31 77.18 o 5 6 0 273.95 380.03 43.70 o 6 6 0 619.89 597.74 45.13 o 7 6 0 9461.70 9253.23 180.43 o 8 6 0 2650.69 2603.55 73.20 o 9 6 0 4423.06 4178.56 74.39 o 10 6 0 1652.31 1595.77 34.88 o 11 6 0 5303.22 5271.19 94.87 o 12 6 0 2519.11 2568.59 130.84 o 13 6 0 675.13 572.00 43.10 o 14 6 0 2418.80 2485.33 106.41 o 15 6 0 424.10 443.11 55.66 o 16 6 0 209.49 170.49 47.23 o 1 7 0 53.71 28.45 11.68 o 2 7 0 359.62 257.04 13.16 o 3 7 0 16679.73 17059.19 220.50 o 4 7 0 225.27 236.84 16.28 o 5 7 0 1483.95 1396.34 50.21 o 6 7 0 1330.19 1437.58 77.89 o 7 7 0 98.92 130.25 31.63 o 8 7 0 2322.81 2151.30 75.51 o 9 7 0 284.10 269.49 36.81 o 10 7 0 4495.85 4442.52 109.33 o 11 7 0 1992.35 1904.02 51.25 o 12 7 0 1086.33 1078.60 42.51 o 13 7 0 46.39 76.14 50.39 o 14 7 0 513.69 535.59 42.71 o 15 7 0 174.19 105.05 57.96 o 16 7 0 1284.34 1270.73 114.72 o 0 8 0 15893.78 15697.31 240.75 o 1 8 0 7886.95 7777.00 99.94 o 2 8 0 44050.78 43210.71 487.52 o 3 8 0 1009.14 1086.60 33.31 o 4 8 0 55037.32 56232.10 692.80 o 5 8 0 5439.24 5648.71 89.46 o 6 8 0 6600.94 6499.00 112.86 o 7 8 0 9030.95 8870.10 166.35 o 8 8 0 2698.86 2820.03 77.39 o 9 8 0 11256.38 10782.75 187.90 o 10 8 0 5554.47 5214.61 105.21 o 11 8 0 5922.34 6010.31 132.69 o 12 8 0 4796.19 4800.09 115.67 o 13 8 0 5231.06 5045.12 151.25 o 14 8 0 2353.48 2445.90 136.16 o 15 8 0 7619.53 7778.92 255.72 o 16 8 0 2245.35 2320.46 136.47 o 1 9 0 30729.04 30980.12 343.02 o 2 9 0 4196.15 3992.02 61.84 o 3 9 0 48650.65 48534.87 544.72 o 4 9 0 2492.14 2458.70 49.03 o 5 9 0 46016.26 47088.41 583.50 o 6 9 0 8345.52 8348.63 120.94 o 7 9 0 17601.98 17882.52 284.97 o 8 9 0 14511.07 14050.68 233.77 o 9 9 0 16868.54 15945.82 263.11 o 10 9 0 7073.01 7069.54 139.66 o 11 9 0 7071.30 6945.36 150.74 o 12 9 0 3921.11 4064.46 185.38 o 13 9 0 3142.66 3245.93 119.40 o 14 9 0 10228.76 10337.67 259.71 o 15 9 0 2426.86 2174.52 125.91 o 0 10 0 1192.72 1435.84 52.03 o 1 10 0 966.42 875.44 30.94 o 2 10 0 8962.11 8746.19 118.90 o 3 10 0 390.65 404.92 24.99 o 4 10 0 27313.39 28242.50 372.45 o 5 10 0 975.04 854.34 32.81 o 6 10 0 16728.26 16644.41 223.06 o 7 10 0 8406.95 8311.59 123.03 o 8 10 0 7203.11 7336.20 165.76 o 9 10 0 5523.39 5218.88 124.92 o 10 10 0 3567.64 3263.27 92.41 o 11 10 0 3443.93 3511.26 104.86 o 12 10 0 1656.32 1693.72 90.97 o 13 10 0 2314.33 2727.84 145.28 o 14 10 0 1223.59 1224.36 76.88 o 1 11 0 1582.11 1592.33 51.85 o 2 11 0 349.68 315.68 23.07 o 3 11 0 911.30 937.48 32.54 o 4 11 0 795.63 727.63 35.35 o 5 11 0 7.34 52.42 21.43 o 6 11 0 343.16 402.46 27.49 o 7 11 0 313.06 277.97 27.55 o 8 11 0 108.70 140.32 39.60 o 9 11 0 8.00 -13.29 40.52 o 10 11 0 182.81 170.99 43.10 o 11 11 0 46.62 61.95 44.96 o 12 11 0 45.60 72.02 77.32 o 13 11 0 406.86 347.44 79.12 o 14 11 0 127.58 66.47 72.14 o 0 12 0 12638.95 12820.25 282.76 o 1 12 0 3112.62 3084.24 73.52 o 2 12 0 5193.32 5027.80 102.87 o 3 12 0 4145.68 3699.92 88.39 o 4 12 0 8097.12 8178.36 146.60 o 5 12 0 2270.41 2120.46 65.83 o 6 12 0 6334.62 6254.83 117.70 o 7 12 0 507.25 577.81 39.58 o 8 12 0 5522.47 5586.43 115.05 o 9 12 0 556.79 553.91 50.15 o 10 12 0 3639.00 3732.81 136.85 o 11 12 0 2048.63 2175.62 105.16 o 12 12 0 687.88 659.71 80.02 o 13 12 0 4704.08 4867.66 225.32 o 1 13 0 36021.48 36525.06 619.97 o 2 13 0 1773.87 1766.20 68.15 o 3 13 0 19184.77 19483.00 302.31 o 4 13 0 2148.21 2117.84 68.54 o 5 13 0 9808.00 9975.36 182.76 o 6 13 0 4237.72 4032.64 99.07 o 7 13 0 4487.67 4547.23 105.86 o 8 13 0 2370.37 2617.03 78.35 o 9 13 0 13438.56 13203.99 232.58 o 10 13 0 5325.97 5222.47 188.97 o 11 13 0 9382.80 9336.63 252.94 o 12 13 0 7080.35 6737.11 208.36 o 0 14 0 28532.50 30383.01 741.37 o 1 14 0 1258.03 1251.15 69.06 o 2 14 0 17379.77 17309.81 321.88 o 3 14 0 2831.06 2720.38 123.48 o 4 14 0 15656.89 15792.53 297.62 o 5 14 0 1376.66 1240.23 72.33 o 6 14 0 4546.41 4459.01 107.58 o 7 14 0 781.10 766.49 49.99 o 8 14 0 3465.93 3725.51 151.30 o 9 14 0 4808.82 4753.36 120.08 o 10 14 0 12422.46 12429.13 242.26 o 11 14 0 8407.96 8298.20 229.25 o 1 15 0 1233.74 1362.27 75.17 o 2 15 0 1494.91 1466.73 77.41 o 3 15 0 1751.69 1603.27 79.27 o 4 15 0 2447.57 2375.80 92.54 o 5 15 0 1164.47 1183.27 69.33 o 6 15 0 936.07 840.66 61.41 o 7 15 0 480.99 501.29 51.80 o 8 15 0 21.01 85.21 56.74 o 9 15 0 3635.03 3432.83 118.80 o 10 15 0 38.30 -8.17 51.86 o 0 16 0 1261.12 1204.01 107.77 o 1 16 0 900.05 964.91 100.61 o 2 16 0 1189.46 1097.56 98.34 o 3 16 0 11.10 -61.01 49.18 o 4 16 0 1210.19 1186.85 74.33 o 5 16 0 898.23 952.19 69.35 o 6 16 0 2359.06 2440.79 90.25 o 7 16 0 903.47 766.05 73.28 o 8 16 0 502.96 461.62 67.77 o 1 17 0 11371.61 10912.71 234.17 o 2 17 0 663.09 710.33 67.83 o 3 17 0 5383.23 5406.06 148.67 o 4 17 0 2419.22 2527.51 103.22 o 5 17 0 9265.89 9594.24 201.24 o 6 17 0 2800.42 2776.86 118.84 o 0 18 0 13239.42 14088.62 407.91 o 1 18 0 137.32 198.43 60.17 o 2 18 0 9529.90 9010.87 197.49 o -18 1 1 1298.37 1371.14 90.15 o -17 1 1 2039.65 2099.45 159.40 o -16 1 1 19.67 -9.13 43.50 o -15 1 1 2985.12 2994.85 93.68 o -14 1 1 422.95 401.62 48.94 o -13 1 1 13538.39 13020.13 267.92 o -12 1 1 648.50 615.15 31.46 o -11 1 1 10295.74 10235.44 142.71 o -10 1 1 3618.12 3411.05 76.02 o -9 1 1 25905.58 24365.63 383.69 o -8 1 1 106.70 90.24 11.84 o -7 1 1 11815.58 10910.70 130.28 o -6 1 1 6881.42 7331.80 95.13 o -5 1 1 714.00 817.26 20.86 o -4 1 1 14569.79 14171.00 175.19 o -3 1 1 15408.79 15706.98 200.98 o -2 1 1 50101.28 52437.30 568.58 o -1 1 1 16921.83 16764.18 191.03 o 0 1 1 20777.58 21147.51 379.59 o 1 1 1 30082.80 31443.86 293.59 o 2 1 1 14245.39 15047.50 143.93 o 3 1 1 1643.42 1775.90 22.80 o 4 1 1 8790.83 8700.20 85.65 o 5 1 1 351.72 408.73 14.17 o 6 1 1 21218.01 20774.19 224.44 o 7 1 1 1.57 16.89 8.51 o 8 1 1 10876.26 10744.38 133.02 o 9 1 1 4829.69 4546.27 63.32 o 10 1 1 23807.52 22348.32 246.81 o 11 1 1 100.66 27.34 16.06 o 12 1 1 8652.48 8960.27 161.70 o 13 1 1 504.11 498.45 46.80 o 14 1 1 4874.94 4804.04 122.13 o 15 1 1 1506.84 1495.72 78.92 o 16 1 1 1140.56 1080.10 87.48 o 17 1 1 2068.96 1978.61 105.07 o -18 2 1 9029.43 8948.58 240.72 o -17 2 1 27.85 69.89 49.48 o -16 2 1 11842.01 11765.03 279.58 o -15 2 1 49.43 108.14 40.13 o -14 2 1 20128.06 19326.37 354.13 o -13 2 1 165.85 207.21 31.07 o -12 2 1 22046.11 20917.44 333.63 o -11 2 1 504.11 610.06 21.73 o -10 2 1 23283.26 22616.04 267.92 o -9 2 1 4067.16 4096.96 60.70 o -8 2 1 48165.31 46775.41 500.81 o -7 2 1 17262.21 18755.06 225.23 o -6 2 1 66293.41 68874.88 767.30 o -5 2 1 48672.42 49713.09 547.51 o -4 2 1 65478.73 69472.95 889.68 o -3 2 1 61749.26 62705.00 945.57 o -2 2 1 41713.48 42816.66 588.72 o -1 2 1 20793.21 21796.08 223.49 o 0 2 1 12454.13 12672.74 118.51 o 1 2 1 8827.46 9580.27 102.86 o 2 2 1 518.70 626.92 17.60 o 3 2 1 99457.55 103744.59 1149.54 o 4 2 1 279.60 331.99 16.82 o 5 2 1 42663.73 42034.97 413.85 o 6 2 1 367.95 365.12 18.33 o 7 2 1 46881.15 47305.02 491.94 o 8 2 1 5100.80 5251.11 71.09 o 9 2 1 27399.10 26619.85 300.63 o 10 2 1 959.60 999.21 27.40 o 11 2 1 31937.56 32491.12 448.41 o 12 2 1 1879.30 1719.70 59.17 o 13 2 1 10680.56 11014.93 218.97 o 14 2 1 3964.39 3737.61 121.35 o 15 2 1 9005.51 8418.11 216.08 o 16 2 1 4416.21 4989.87 155.62 o 17 2 1 8034.14 8026.28 218.05 o -18 3 1 236.26 272.77 59.98 o -17 3 1 13912.28 13482.74 316.97 o -16 3 1 24.91 -34.96 42.30 o -15 3 1 10260.94 10100.67 243.48 o -14 3 1 285.25 302.92 45.30 o -13 3 1 5640.84 5469.47 120.36 o -12 3 1 339.04 377.19 27.10 o -11 3 1 5027.96 4830.44 76.90 o -10 3 1 4541.33 4850.66 75.40 o -9 3 1 28225.85 27379.46 359.38 o -8 3 1 2817.00 2606.87 45.88 o -7 3 1 49435.54 49980.07 597.41 o -6 3 1 4311.76 4220.40 70.74 o -5 3 1 57340.79 59341.35 763.70 o -4 3 1 24632.62 25520.55 361.16 o -3 3 1 41130.75 42676.43 650.19 o -2 3 1 286192.91 290225.81 3161.34 o -1 3 1 19658.88 20516.58 191.90 o 0 3 1 4507.19 4876.09 49.02 o 1 3 1 203.93 314.47 13.29 o 2 3 1 20751.23 21803.63 245.39 o 3 3 1 148.05 210.26 13.37 o 4 3 1 26887.12 27095.38 292.42 o 5 3 1 1418.68 1508.87 25.49 o 6 3 1 64114.76 65185.63 694.92 o 7 3 1 214.07 220.95 13.63 o 8 3 1 27601.16 26827.46 317.73 o 9 3 1 535.20 572.37 23.74 o 10 3 1 13203.15 13070.36 203.03 o 11 3 1 828.60 947.78 36.70 o 12 3 1 7672.97 7659.63 144.15 o 13 3 1 740.83 740.74 49.99 o 14 3 1 6115.52 5529.86 156.14 o 15 3 1 5042.15 5407.07 156.80 o 16 3 1 10301.73 10550.47 261.94 o 17 3 1 4966.41 4866.34 158.08 o -17 4 1 41.70 -25.37 48.36 o -16 4 1 1739.65 1567.85 131.06 o -15 4 1 176.71 163.97 44.91 o -14 4 1 1420.48 1581.73 75.29 o -13 4 1 51.42 17.59 28.31 o -12 4 1 255.67 226.27 23.33 o -11 4 1 52.19 42.02 18.07 o -10 4 1 574.31 547.19 34.09 o -9 4 1 43.27 53.00 14.51 o -8 4 1 4751.20 4868.55 68.46 o -7 4 1 481.31 454.19 24.51 o -6 4 1 8282.44 8259.23 126.08 o -5 4 1 1482.53 1591.95 43.04 o -4 4 1 14474.87 15873.98 232.01 o -3 4 1 51620.38 53811.47 649.61 o -2 4 1 609.98 798.39 13.99 o -1 4 1 1705.08 1930.62 40.70 o 0 4 1 1905.07 1910.18 24.34 o 1 4 1 6004.00 6444.62 66.33 o 2 4 1 8711.75 9686.76 124.68 o 3 4 1 2569.54 2684.48 45.03 o 4 4 1 502.26 481.60 18.20 o 5 4 1 4708.63 4776.06 65.35 o 6 4 1 3873.61 4260.22 61.81 o 7 4 1 13751.43 14163.40 167.61 o 8 4 1 2764.10 2874.33 60.94 o 9 4 1 1114.45 1171.79 35.58 o 10 4 1 273.70 302.47 21.89 o 11 4 1 3292.92 3410.71 79.29 o 12 4 1 209.04 302.36 29.60 o 13 4 1 201.69 222.11 47.38 o 14 4 1 297.08 371.08 59.74 o 15 4 1 585.56 495.07 58.04 o 16 4 1 1283.56 1409.88 87.48 o 17 4 1 2842.00 3004.15 125.62 o -17 5 1 2305.90 2695.59 110.35 o -16 5 1 1050.26 1330.13 82.80 o -15 5 1 972.31 945.46 63.96 o -14 5 1 374.33 370.31 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