#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/31/2203180.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_2203180_Fobs loop_ _publ_author_name 'Charmant, Jonathan P. H.' 'Norman, Nicholas C.' 'Orpen, A. Guy' 'Whittell, George R.' _publ_section_title ; Carbonyldichlorohydridobis(triphenylphosphine)iridium(III) ; _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m162 _journal_page_last m163 _journal_volume 60 _journal_year 2004 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 115.505 _cell_angle_gamma 90.000 _cell_length_a 23.5484 _cell_length_b 9.5961 _cell_length_c 15.6226 _exptl_crystal_F_000 1608.00 _reflns_d_resolution_high 0.7674 _[local]_cod_data_source_file dn61112sup2.hkl _[local]_cod_data_source_block 2 #BEGIN Tags that were not found in dictionaries: _shelx_title ' brigprp in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 543.87 _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' '-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 2 0 0 142446.41 134650.52 7809.20 o 4 0 0 11383.18 11735.79 898.03 o 6 0 0 1085.99 1556.37 204.94 o 8 0 0 19170.85 20091.50 1300.91 o 10 0 0 127479.58 137136.36 8125.74 o 12 0 0 117730.67 119070.28 7104.64 o 14 0 0 43752.83 44515.77 2833.65 o 16 0 0 6319.56 6757.05 683.47 o 18 0 0 28538.10 31567.02 3080.60 o 20 0 0 30844.47 29821.92 2090.34 o 22 0 0 28467.18 28503.41 2059.75 o 24 0 0 10685.59 12449.56 1169.76 o 26 0 0 4304.45 4962.55 1237.55 o 1 1 0 26740.86 20315.69 1022.67 o 3 1 0 747.87 866.85 119.27 o 5 1 0 124.81 225.15 101.16 o 7 1 0 161.56 620.66 131.05 o 9 1 0 11873.34 12612.19 491.64 o 11 1 0 4007.95 4411.78 280.68 o 13 1 0 98.27 57.70 219.00 o 15 1 0 335.60 455.44 291.28 o 17 1 0 4860.34 4819.08 409.74 o 19 1 0 395.61 347.59 337.27 o 21 1 0 4505.27 4367.54 433.91 o 23 1 0 741.25 849.67 414.29 o 25 1 0 44.19 139.90 468.96 o 27 1 0 23.15 -13.20 549.07 o 0 2 0 153876.38 131569.95 7198.42 o 2 2 0 40160.41 33957.41 2046.29 o 4 2 0 2317.51 1717.19 149.36 o 6 2 0 2272.79 2170.27 152.56 o 8 2 0 6444.22 5910.27 239.63 o 10 2 0 20415.67 20224.43 751.40 o 12 2 0 29954.88 30852.41 1114.38 o 14 2 0 8203.26 8774.44 585.78 o 16 2 0 244.32 187.88 302.35 o 18 2 0 5240.03 6082.52 460.96 o 20 2 0 11865.50 12554.66 754.13 o 22 2 0 8542.05 9155.59 646.83 o 24 2 0 1663.39 2006.59 585.22 o 26 2 0 380.58 411.34 512.83 o 1 3 0 138377.14 113934.68 4614.21 o 3 3 0 100406.39 107514.03 24483.97 o 5 3 0 26766.04 25137.81 2891.27 o 7 3 0 4096.26 2913.85 226.76 o 9 3 0 62161.61 57554.28 1640.30 o 11 3 0 52065.92 49947.66 1570.58 o 13 3 0 21480.30 19786.21 846.43 o 15 3 0 11160.15 10458.00 528.12 o 17 3 0 12350.87 12419.90 712.33 o 19 3 0 20174.00 21137.80 1098.81 o 21 3 0 28917.66 31717.34 1574.88 o 23 3 0 10550.24 11517.02 937.83 o 25 3 0 1281.40 1003.22 504.20 o 0 4 0 2775.90 2175.53 297.80 o 2 4 0 4806.65 4511.66 531.91 o 4 4 0 87.41 146.13 204.80 o 6 4 0 5756.97 6299.10 636.44 o 8 4 0 1602.00 1405.89 216.32 o 10 4 0 414.64 245.13 222.14 o 12 4 0 927.89 759.56 196.39 o 14 4 0 75.55 98.58 219.22 o 16 4 0 41.79 -122.82 271.39 o 18 4 0 19.75 -242.10 327.46 o 20 4 0 190.80 10.05 414.76 o 22 4 0 64.44 172.37 483.05 o 24 4 0 125.40 -42.92 542.31 o 26 4 0 0.00 -117.76 641.37 o 1 5 0 70443.84 71180.94 3082.84 o 3 5 0 33067.99 29823.17 1164.83 o 7 5 0 11367.11 12196.17 1174.93 o 9 5 0 34506.68 36082.79 5711.11 o 11 5 0 32257.77 30656.11 1586.75 o 13 5 0 8986.47 8824.21 976.63 o 15 5 0 12160.19 12028.30 945.90 o 17 5 0 8283.59 9637.38 1579.65 o 19 5 0 10692.08 12547.04 1503.87 o 21 5 0 10954.17 13166.81 2584.27 o 23 5 0 6046.99 8038.96 1618.10 o 25 5 0 1991.24 2843.23 914.37 o 0 6 0 30599.53 27122.76 1685.06 o 2 6 0 25647.97 30897.97 1177.82 o 4 6 0 2912.32 3348.96 278.97 o 6 6 0 3009.40 2667.75 302.85 o 8 6 0 8331.89 5690.17 455.09 o 10 6 0 10773.30 10644.74 2202.56 o 12 6 0 4871.95 4878.61 1286.97 o 14 6 0 2204.42 2802.33 498.85 o 16 6 0 2865.17 3840.41 581.35 o 18 6 0 3983.42 4101.55 548.36 o 20 6 0 7863.25 9958.47 990.56 o 22 6 0 3706.87 5231.01 1788.71 o 24 6 0 761.35 1232.21 1734.13 o 1 7 0 79.27 -58.44 271.86 o 3 7 0 1042.49 631.25 291.40 o 5 7 0 1480.36 1598.92 330.03 o 7 7 0 783.54 1196.32 329.40 o 9 7 0 117.10 53.55 305.11 o 11 7 0 1807.90 1427.46 625.99 o 13 7 0 850.18 798.09 340.40 o 15 7 0 170.05 437.50 416.71 o 17 7 0 264.99 -352.29 585.70 o 19 7 0 229.99 -78.38 520.74 o 21 7 0 351.53 -558.19 1126.39 o 0 8 0 29493.97 33419.46 2732.89 o 2 8 0 17888.86 21078.88 1421.66 o 4 8 0 21190.52 22572.00 1071.05 o 6 8 0 15552.54 17172.44 1442.96 o 8 8 0 11714.26 9200.44 4633.69 o 10 8 0 15981.89 17375.90 2411.26 o 12 8 0 11647.37 13416.20 2327.69 o 14 8 0 8119.61 16298.90 1980.47 o 16 8 0 6801.74 9108.78 1372.56 o 18 8 0 5598.52 8061.77 1083.21 o 20 8 0 7598.25 9731.24 1873.77 o 1 9 0 2189.72 3174.41 444.96 o 3 9 0 148.06 427.61 363.91 o 5 9 0 264.20 455.01 373.95 o 7 9 0 152.20 213.89 385.77 o 9 9 0 147.10 439.07 465.22 o 11 9 0 426.49 225.97 498.94 o 13 9 0 246.33 1265.30 1363.16 o 15 9 0 275.92 1753.79 2295.28 o 17 9 0 225.47 1286.17 1771.56 o 19 9 0 908.89 1023.80 1059.13 o 0 10 0 590.53 505.59 564.95 o 2 10 0 1327.41 1792.65 397.28 o 4 10 0 1117.72 1323.48 407.99 o 6 10 0 1695.53 2886.68 600.20 o 8 10 0 1341.15 1439.09 477.59 o 10 10 0 743.74 405.66 511.37 o 12 10 0 418.35 221.95 555.59 o 14 10 0 1257.18 1139.97 723.93 o 16 10 0 1122.50 1523.02 1083.07 o 1 11 0 8698.29 11570.70 869.46 o 3 11 0 3400.08 4149.19 595.92 o 5 11 0 3179.18 3748.58 741.09 o 7 11 0 3381.67 3305.81 873.54 o 9 11 0 4326.61 2478.36 1678.45 o 11 11 0 3808.19 2903.35 922.91 o 13 11 0 3499.08 3507.74 763.84 o 0 12 0 253.87 102.34 1074.54 o 2 12 0 43.04 -126.45 550.69 o 4 12 0 73.39 36.65 567.66 o 6 12 0 621.63 -124.51 573.58 o -27 1 1 2484.17 2495.10 648.17 o -25 1 1 3419.71 3004.21 482.84 o -23 1 1 13296.16 14689.01 879.13 o -21 1 1 21675.25 21890.25 1151.03 o -19 1 1 47496.09 49368.56 2265.15 o -17 1 1 9373.63 9118.75 582.69 o -15 1 1 7394.42 7666.02 492.49 o -13 1 1 12434.28 13670.14 559.44 o -11 1 1 38425.09 38860.17 1356.89 o -9 1 1 124160.67 128462.34 4263.67 o -7 1 1 103007.54 105401.75 3479.55 o -5 1 1 56449.36 55104.82 1960.45 o -3 1 1 28180.86 21544.60 1248.52 o -1 1 1 162452.88 133084.11 5247.08 o 1 1 1 127579.27 102656.90 5300.94 o 3 1 1 177951.25 165629.97 8858.21 o 5 1 1 22722.34 22105.23 888.45 o 7 1 1 10344.29 10258.25 447.47 o 9 1 1 19365.54 17819.12 752.98 o 11 1 1 59179.45 57409.14 2213.08 o 13 1 1 61043.21 61531.88 2691.67 o 15 1 1 16826.91 16649.13 867.12 o 17 1 1 16133.71 18797.91 991.00 o 19 1 1 16708.27 20521.43 1098.64 o 21 1 1 10651.23 11209.28 740.68 o 23 1 1 11633.49 12674.48 842.03 o 25 1 1 3789.18 2639.73 526.09 o -26 2 1 318.04 86.30 482.68 o -24 2 1 1531.64 1069.76 435.69 o -22 2 1 8427.63 9120.84 635.21 o -20 2 1 13194.23 13680.88 799.52 o -18 2 1 16074.17 17242.46 1015.52 o -16 2 1 2987.42 3007.83 266.97 o -14 2 1 3192.28 3753.76 260.94 o -12 2 1 996.03 587.19 174.96 o -10 2 1 16776.05 16986.93 660.82 o -8 2 1 24015.56 24136.61 775.02 o -6 2 1 36141.88 34830.63 1450.41 o -4 2 1 55004.58 55817.95 3079.70 o -2 2 1 88624.84 71042.92 2827.94 o 0 2 1 17160.95 13794.01 1207.19 o 2 2 1 64343.95 61652.64 11367.64 o 4 2 1 3125.69 3330.71 233.49 o 6 2 1 638.97 583.47 98.30 o 8 2 1 23719.43 24382.21 1094.23 o 10 2 1 28584.78 29306.80 1176.38 o 12 2 1 35109.12 34193.73 1375.69 o 14 2 1 6305.47 7083.70 406.37 o 16 2 1 2994.34 3456.87 362.93 o 18 2 1 994.67 1162.59 335.31 o 20 2 1 15559.02 17280.14 984.73 o 22 2 1 7034.95 7475.90 610.64 o 24 2 1 2015.57 1987.42 497.26 o 26 2 1 76.63 320.81 524.94 o -27 3 1 23.47 -207.64 618.13 o -25 3 1 309.89 274.84 480.90 o -23 3 1 921.33 816.10 425.12 o -21 3 1 156.25 98.90 379.48 o -19 3 1 816.25 428.77 340.55 o -17 3 1 2397.78 2467.79 268.21 o -15 3 1 86.57 70.61 216.01 o -13 3 1 3513.10 3473.73 249.76 o -11 3 1 441.88 517.03 172.45 o -9 3 1 617.20 844.19 168.12 o -7 3 1 1535.18 1231.67 211.50 o -5 3 1 3772.93 3727.48 254.34 o -3 3 1 9498.42 9931.46 745.84 o -1 3 1 921.25 838.74 134.72 o 1 3 1 9496.75 9199.03 762.66 o 3 3 1 1772.58 1173.98 207.76 o 5 3 1 6190.33 11462.43 23973.71 o 7 3 1 116.95 181.33 121.47 o 9 3 1 2788.91 2874.37 221.27 o 11 3 1 2904.01 2510.62 248.88 o 13 3 1 2345.03 2620.96 348.52 o 15 3 1 316.00 404.09 295.91 o 17 3 1 1232.07 1560.01 337.53 o 19 3 1 46.70 -165.13 359.95 o 21 3 1 122.10 101.93 401.20 o 23 3 1 1043.84 994.77 473.95 o 25 3 1 367.67 371.00 521.04 o -26 4 1 2477.50 2618.84 868.36 o -24 4 1 9735.24 8585.58 769.24 o -22 4 1 17280.79 16969.20 1111.47 o -20 4 1 28318.37 28772.07 1423.91 o -18 4 1 17025.49 19180.83 835.16 o -16 4 1 15041.07 15740.29 657.14 o -14 4 1 11250.17 11045.08 494.60 o -12 4 1 39458.91 39367.65 1686.81 o -10 4 1 58943.40 57987.50 2654.30 o -8 4 1 61674.45 56975.90 3639.27 o -6 4 1 48383.77 44167.72 2082.16 o -2 4 1 102801.52 85512.27 3056.74 o 0 4 1 153795.14 138248.75 5073.82 o 2 4 1 114132.04 103986.55 4623.69 o 4 4 1 30558.52 28508.26 1711.12 o 6 4 1 11248.97 8756.94 656.02 o 8 4 1 31095.44 26788.09 1361.78 o 10 4 1 48729.27 42708.80 1503.83 o 12 4 1 56004.20 51909.64 2225.40 o 14 4 1 32149.08 29650.19 1172.32 o 16 4 1 12514.81 12934.43 718.92 o 18 4 1 12514.65 13774.15 815.13 o 20 4 1 14439.81 15036.09 1026.82 o 22 4 1 17809.62 17260.99 1321.17 o 24 4 1 5231.30 4627.15 1630.02 o -25 5 1 46.81 -523.60 719.07 o -23 5 1 789.92 420.08 632.47 o -21 5 1 3404.73 3116.55 857.37 o -19 5 1 2505.99 2119.77 526.63 o -17 5 1 362.39 459.54 472.34 o -15 5 1 912.73 342.10 329.86 o -13 5 1 129.21 202.75 319.57 o -11 5 1 2227.80 2003.55 328.46 o -9 5 1 3546.37 3225.87 334.26 o -7 5 1 6747.13 6360.18 669.20 o -5 5 1 638.95 524.51 210.66 o -3 5 1 2514.29 2073.02 201.19 o -1 5 1 9953.01 8685.48 513.71 o 1 5 1 15476.68 15466.80 641.39 o 3 5 1 296.85 144.34 288.16 o 5 5 1 890.98 388.06 310.13 o 7 5 1 259.22 -70.44 302.95 o 9 5 1 144.80 136.74 302.52 o 11 5 1 10500.01 10445.20 666.94 o 13 5 1 1128.98 940.63 330.66 o 15 5 1 369.98 240.71 461.81 o 17 5 1 301.63 389.97 490.50 o 19 5 1 557.54 555.43 448.00 o 21 5 1 2265.25 1787.88 526.87 o 23 5 1 200.82 332.39 535.67 o -24 6 1 607.08 -53.44 732.42 o -22 6 1 2241.60 1710.14 657.87 o -20 6 1 3187.06 3166.30 731.10 o -18 6 1 1290.94 920.31 426.48 o -16 6 1 854.27 748.61 330.65 o -14 6 1 6009.38 5690.71 1296.34 o -12 6 1 7248.53 7271.56 747.67 o -10 6 1 6183.24 6625.77 566.47 o -8 6 1 11890.21 12320.99 597.16 o -6 6 1 1169.28 786.83 212.84 o -4 6 1 3527.70 3154.34 293.03 o -2 6 1 10157.62 9427.62 439.88 o 0 6 1 10396.58 10595.29 739.76 o 2 6 1 20412.43 22305.30 1573.85 o 4 6 1 4347.88 5208.61 422.24 o 6 6 1 3840.66 4768.40 339.78 o 8 6 1 3228.50 4131.67 1289.47 o 10 6 1 2305.47 2794.62 383.88 o 12 6 1 8662.45 8141.46 1998.81 o 14 6 1 5647.27 5493.62 2559.70 o 16 6 1 1582.17 2106.96 680.05 o 18 6 1 901.97 966.43 585.60 o 20 6 1 1647.77 1877.25 641.94 o 22 6 1 901.97 863.53 911.05 o -23 7 1 5259.87 6968.75 1870.21 o -21 7 1 11228.10 14361.74 992.62 o -19 7 1 10458.07 11602.45 768.44 o -17 7 1 4419.73 5570.64 923.03 o -15 7 1 3792.69 3685.54 393.15 o -13 7 1 8547.52 9066.12 1062.99 o -11 7 1 21703.05 20174.27 2171.74 o -9 7 1 24403.73 13131.34 2001.91 o -7 7 1 14808.09 15179.06 1898.11 o -5 7 1 11342.31 13691.13 987.18 o -3 7 1 30647.39 34132.88 1884.87 o -1 7 1 36393.29 37810.04 2602.39 o 1 7 1 37622.37 40467.83 1740.47 o 3 7 1 25807.74 29205.80 1303.24 o 5 7 1 3314.96 2885.15 345.86 o 7 7 1 6763.45 6896.81 1121.92 o 9 7 1 15781.68 16025.27 1056.51 o 11 7 1 24454.90 28280.77 1353.81 o 13 7 1 16923.37 18891.05 1313.45 o 15 7 1 6810.55 9985.79 1229.10 o 17 7 1 4193.79 2889.36 1302.88 o 19 7 1 6333.45 7450.04 1016.85 o 21 7 1 6557.23 7398.43 1083.38 o -20 8 1 96.19 656.64 899.98 o -18 8 1 7.01 895.65 1328.61 o -16 8 1 471.09 1137.46 1403.98 o -14 8 1 386.22 695.98 667.89 o -12 8 1 58.39 1073.41 440.74 o -10 8 1 299.54 599.27 428.12 o -8 8 1 309.46 639.54 387.39 o -6 8 1 324.58 1178.59 465.29 o -4 8 1 0.85 306.24 432.15 o -2 8 1 475.40 179.45 309.23 o 0 8 1 1014.29 658.40 307.21 o 2 8 1 97.25 -96.19 334.49 o 4 8 1 468.13 154.15 333.90 o 6 8 1 2179.76 1995.29 496.32 o 8 8 1 277.56 201.61 427.84 o 10 8 1 488.07 266.82 456.86 o 12 8 1 236.35 1179.86 1165.74 o 14 8 1 7.17 1492.47 1883.59 o 16 8 1 214.56 1221.21 1703.06 o 18 8 1 10.02 896.10 1469.30 o 20 8 1 162.06 120.85 887.66 o -19 9 1 2472.87 2628.31 1349.45 o -17 9 1 3062.32 5434.74 2463.61 o -15 9 1 3448.53 5795.34 1851.61 o -13 9 1 3127.88 2979.15 544.98 o -11 9 1 7788.55 9703.69 1729.01 o -9 9 1 8914.36 8720.34 2674.66 o -7 9 1 4506.51 6886.79 739.05 o -5 9 1 6062.16 7308.05 599.43 o -3 9 1 9385.02 11017.74 653.36 o -1 9 1 7600.77 9474.78 588.68 o 1 9 1 8196.52 9829.27 991.56 o 3 9 1 10135.22 13018.18 728.76 o 5 9 1 3034.25 3920.67 483.30 o 7 9 1 6279.24 6550.77 1215.86 o 9 9 1 8301.19 8407.18 1940.02 o 11 9 1 4883.48 4670.47 2189.62 o 13 9 1 3154.23 5337.04 2913.24 o 15 9 1 3072.07 5342.33 2233.69 o 17 9 1 2486.84 3215.47 2264.43 o -16 10 1 217.20 22.69 787.50 o -14 10 1 1479.75 574.57 587.53 o -12 10 1 1984.77 1971.28 541.98 o -10 10 1 3124.78 3038.53 897.73 o -8 10 1 2071.85 1735.52 455.04 o -6 10 1 865.86 1257.05 430.76 o -4 10 1 1270.12 1332.23 420.41 o -2 10 1 6209.12 8721.52 816.42 o 0 10 1 7926.88 11553.51 698.76 o 2 10 1 3280.51 3897.78 437.32 o 4 10 1 302.86 290.65 468.72 o 6 10 1 411.47 336.68 431.22 o 8 10 1 1627.41 986.46 521.98 o 10 10 1 2982.94 3232.69 849.62 o 12 10 1 3455.77 3138.58 747.75 o 14 10 1 722.68 608.02 769.93 o -13 11 1 123.56 -477.53 600.84 o -11 11 1 20.71 -24.96 563.18 o -9 11 1 19.77 -181.18 520.22 o -7 11 1 122.69 154.60 499.14 o -5 11 1 338.83 222.44 464.34 o -3 11 1 488.71 491.94 476.39 o -1 11 1 384.96 526.24 538.05 o 1 11 1 16.31 277.20 526.78 o 3 11 1 153.02 28.19 554.93 o 5 11 1 760.09 433.63 478.57 o 7 11 1 242.50 -216.80 611.42 o 9 11 1 120.59 -411.84 576.79 o 11 11 1 23.93 -122.47 683.89 o -8 12 1 3024.86 1547.89 816.70 o -6 12 1 4179.02 5751.45 738.64 o -4 12 1 3166.07 2002.42 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