#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/00/46/2004606.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_2004606_Fobs loop_ _publ_author_name 'Grotjahn, D. B.' 'Lo, H. C.' 'Groy, T. L.' _publ_section_title ; Chloro(propionyl-C)[2(1H)-pyridonato-N,O]bis[tris(1-methylethyl)phosphine]iridium(III) ; _journal_issue 3 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 516 _journal_page_last 519 _journal_volume 52 _journal_year 1996 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _exptl_crystal_F_000 1416.00 _[local]_cod_data_source_file fg1097sup2.hkl _[local]_cod_data_source_block sg14 #BEGIN Tags that were not found in dictionaries: _shelx_title ' Ir_Acyl2 in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 326.30 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries 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 4995.97 5796.71 71.85 o 4 0 0 71599.84 66311.59 4400.85 o 6 0 0 51948.46 46493.87 2800.09 o 8 0 0 683.97 655.95 41.08 o 10 0 0 8303.57 7977.48 117.86 o 12 0 0 2864.36 2968.18 64.95 o 1 1 0 106474.91 102514.52 4751.05 o 2 1 0 13865.44 14893.12 261.56 o 3 1 0 691.11 779.43 21.11 o 4 1 0 20120.04 20007.76 306.15 o 5 1 0 48707.72 47671.54 1474.08 o 6 1 0 955.92 1022.11 27.49 o 7 1 0 9806.03 9530.15 131.67 o 8 1 0 2582.13 2512.74 54.16 o 9 1 0 153.60 210.00 49.47 o 10 1 0 2479.53 2447.79 42.52 o 11 1 0 9807.26 9710.02 95.88 o 12 1 0 111.58 184.04 31.00 o 0 2 0 66467.45 58646.89 308.17 o 1 2 0 18369.12 18573.73 1588.76 o 2 2 0 235.78 298.78 51.82 o 3 2 0 79754.85 78769.23 3902.41 o 4 2 0 87.44 152.12 57.26 o 5 2 0 5136.34 5027.70 71.84 o 6 2 0 23056.31 22338.54 461.98 o 7 2 0 5200.68 4871.88 130.74 o 8 2 0 478.48 458.87 70.45 o 9 2 0 7549.17 7227.03 150.39 o 10 2 0 2674.65 2780.09 62.38 o 11 2 0 437.67 419.57 46.22 o 12 2 0 760.86 728.74 48.84 o 1 3 0 3129.85 3151.77 302.64 o 2 3 0 18714.71 18614.84 746.87 o 3 3 0 798.63 985.51 32.24 o 4 3 0 42703.30 42020.15 788.77 o 5 3 0 1148.01 1024.65 75.49 o 6 3 0 558.11 479.22 36.86 o 7 3 0 216.18 240.96 45.90 o 8 3 0 8571.45 8242.55 108.97 o 9 3 0 211.42 328.58 94.98 o 10 3 0 5759.69 5191.82 128.40 o 11 3 0 288.75 413.55 107.25 o 12 3 0 729.74 824.24 47.55 o 0 4 0 7865.27 7409.24 115.60 o 1 4 0 2539.03 2489.92 42.40 o 2 4 0 4951.48 5081.50 473.51 o 3 4 0 18542.70 18504.97 518.96 o 4 4 0 12546.72 12618.47 365.76 o 5 4 0 3812.74 3784.31 76.97 o 6 4 0 4428.66 4254.41 115.68 o 7 4 0 2340.09 2399.61 51.42 o 8 4 0 98.69 211.36 36.75 o 9 4 0 9521.57 9427.52 134.06 o 10 4 0 1305.42 1236.23 59.10 o 11 4 0 220.85 179.05 53.17 o 12 4 0 911.52 973.74 95.45 o 1 5 0 32029.24 31969.32 569.30 o 2 5 0 10647.49 10905.31 831.65 o 3 5 0 874.04 948.33 85.94 o 4 5 0 7362.26 7305.77 471.61 o 5 5 0 25289.66 23804.03 255.04 o 6 5 0 594.39 657.15 63.64 o 7 5 0 6690.96 6394.42 121.23 o 8 5 0 460.04 500.87 106.81 o 9 5 0 2654.94 2517.68 58.19 o 10 5 0 1141.70 1091.39 105.92 o 11 5 0 3379.99 3286.47 142.83 o 12 5 0 283.61 252.08 45.28 o 0 6 0 79529.46 74609.93 568.78 o 1 6 0 260.79 280.63 39.09 o 2 6 0 10990.26 11681.01 864.34 o 3 6 0 677.48 684.62 95.47 o 4 6 0 18839.89 18056.11 905.50 o 5 6 0 783.80 915.89 38.96 o 6 6 0 30257.94 30085.04 829.45 o 7 6 0 26.34 35.17 36.85 o 8 6 0 200.58 148.59 78.62 o 9 6 0 503.35 487.37 45.28 o 10 6 0 5402.74 5236.79 87.66 o 11 6 0 222.76 215.72 44.02 o 12 6 0 2890.50 2787.38 176.91 o 1 7 0 15769.27 15441.55 170.39 o 2 7 0 9669.97 10029.68 548.68 o 3 7 0 627.33 533.96 85.01 o 4 7 0 5708.86 5675.38 323.17 o 5 7 0 15617.66 15141.60 177.85 o 6 7 0 62.14 147.68 93.16 o 7 7 0 1960.85 2027.44 77.31 o 8 7 0 5925.94 5826.47 91.09 o 9 7 0 120.34 114.13 52.71 o 10 7 0 2081.36 2156.92 58.52 o 11 7 0 4151.84 4086.65 90.08 o 0 8 0 7747.39 7538.72 123.27 o 1 8 0 10862.19 10796.48 121.47 o 2 8 0 249.96 295.22 29.76 o 3 8 0 32258.93 30632.64 1318.82 o 4 8 0 177.98 208.90 36.03 o 5 8 0 4550.09 4865.79 352.45 o 6 8 0 3189.85 3412.39 62.33 o 7 8 0 5512.40 5414.32 89.18 o 8 8 0 359.16 362.35 44.22 o 9 8 0 9706.03 9476.63 131.14 o 10 8 0 993.58 866.78 51.08 o 11 8 0 411.99 371.38 126.34 o 1 9 0 1035.49 1096.58 35.29 o 2 9 0 23772.24 21818.71 843.18 o 3 9 0 21.07 54.77 33.63 o 4 9 0 12181.08 12055.22 422.23 o 5 9 0 61.23 103.81 39.46 o 6 9 0 284.91 301.63 42.45 o 7 9 0 1235.25 1250.50 50.32 o 8 9 0 14800.47 13776.38 354.88 o 9 9 0 640.64 620.16 78.63 o 10 9 0 3366.55 3352.69 72.04 o 11 9 0 7.93 -9.01 45.27 o 0 10 0 8306.18 8115.21 135.97 o 1 10 0 4083.10 4131.37 91.52 o 2 10 0 3291.58 3349.56 107.86 o 3 10 0 14601.57 14512.35 578.63 o 4 10 0 6735.23 6349.75 306.70 o 5 10 0 5506.65 5677.74 475.92 o 6 10 0 3520.85 3442.37 234.79 o 7 10 0 5894.01 6116.26 148.45 o 8 10 0 173.94 266.79 84.07 o 9 10 0 9828.92 9334.47 133.41 o 10 10 0 1802.40 1801.66 58.12 o 1 11 0 18565.87 17698.26 293.23 o 2 11 0 14535.72 13817.43 313.70 o 3 11 0 1758.33 1843.95 85.04 o 4 11 0 4013.73 3927.12 228.03 o 5 11 0 11233.06 11027.81 392.92 o 6 11 0 2157.84 2055.78 56.46 o 7 11 0 6912.32 6716.54 103.91 o 8 11 0 3479.18 3419.81 85.07 o 9 11 0 1723.96 1719.47 57.48 o 10 11 0 613.21 661.87 48.45 o 0 12 0 11231.85 10673.58 179.87 o 1 12 0 3458.15 3374.85 106.48 o 2 12 0 6692.61 6248.22 299.36 o 3 12 0 86.74 131.36 35.92 o 4 12 0 11950.09 11990.34 507.12 o 5 12 0 275.30 296.65 42.70 o 6 12 0 12360.23 12052.11 152.26 o 7 12 0 160.99 156.30 43.21 o 8 12 0 399.33 455.76 46.51 o 9 12 0 46.07 65.56 44.49 o 1 13 0 7151.74 6735.81 92.33 o 2 13 0 946.03 959.89 73.19 o 3 13 0 711.84 768.07 41.43 o 4 13 0 1922.55 1963.92 125.50 o 5 13 0 6205.40 6337.08 114.30 o 6 13 0 136.66 233.10 42.56 o 7 13 0 2374.47 2240.56 59.36 o 8 13 0 1594.09 1642.22 56.53 o 9 13 0 478.43 425.99 49.16 o 0 14 0 98.96 120.88 53.62 o 1 14 0 1139.99 1161.20 72.74 o 2 14 0 282.95 252.33 47.26 o 3 14 0 10105.88 9726.10 341.08 o 4 14 0 769.71 852.82 44.98 o 5 14 0 735.13 787.96 46.60 o 6 14 0 285.44 351.71 43.99 o 7 14 0 2237.83 2333.13 59.71 o 8 14 0 9.74 46.00 43.57 o 1 15 0 1649.07 1524.49 49.19 o 2 15 0 7400.85 6947.55 229.59 o 3 15 0 265.06 276.43 40.78 o 4 15 0 2961.92 3126.02 189.67 o 5 15 0 918.11 879.52 48.53 o 6 15 0 89.19 85.05 48.17 o 7 15 0 189.24 218.30 115.88 o 0 16 0 7106.01 7012.90 141.19 o 1 16 0 794.72 898.36 45.45 o 2 16 0 1390.71 1412.87 48.54 o 3 16 0 5035.70 5170.17 119.24 o 4 16 0 1723.90 1699.79 123.21 o 5 16 0 136.99 126.33 41.77 o 6 16 0 3208.29 3371.60 67.86 o 1 17 0 6498.41 6554.02 96.90 o 2 17 0 660.49 780.58 44.34 o 3 17 0 83.45 66.16 89.07 o 4 17 0 89.60 -21.94 41.42 o 0 18 0 5223.64 5127.12 117.41 o 1 18 0 5.42 62.15 102.24 o 2 18 0 1666.40 1779.79 100.47 o -11 0 1 320.98 276.31 63.62 o -9 0 1 12123.57 11655.84 220.96 o -7 0 1 10324.41 10043.28 173.54 o -5 0 1 7269.96 7614.43 139.72 o -3 0 1 33806.74 36376.26 395.44 o -1 0 1 58698.73 64985.05 359.79 o 1 0 1 45758.10 49575.25 255.60 o 5 0 1 49952.97 48780.97 523.65 o 7 0 1 25478.94 25468.07 400.17 o 9 0 1 17743.74 17192.17 299.19 o 11 0 1 1025.43 1076.40 70.91 o -12 1 1 1705.54 1791.20 55.61 o -11 1 1 2295.85 2217.12 59.80 o -10 1 1 7845.35 7560.57 211.42 o -9 1 1 438.57 406.12 44.98 o -8 1 1 11336.08 10470.24 130.76 o -7 1 1 1234.81 1191.26 43.07 o -6 1 1 1895.19 1930.21 46.95 o -5 1 1 14220.97 13959.14 552.69 o -4 1 1 26730.01 26496.13 407.10 o -3 1 1 2421.77 2610.79 59.68 o -2 1 1 11875.32 14073.01 158.54 o -1 1 1 48177.59 51696.39 1888.90 o 0 1 1 214.63 386.46 72.75 o 1 1 1 31875.21 34009.37 201.79 o 2 1 1 13682.45 14512.69 194.64 o 3 1 1 7487.53 7836.16 90.99 o 4 1 1 94358.45 97923.55 478.07 o 5 1 1 36423.65 35627.20 448.88 o 6 1 1 39.15 338.03 188.58 o 7 1 1 3033.18 3021.38 72.36 o 8 1 1 11302.56 11954.87 144.29 o 9 1 1 57.78 -68.66 50.90 o 10 1 1 10105.20 10185.81 133.14 o 11 1 1 2274.16 2336.80 59.48 o 12 1 1 113.24 182.10 40.77 o -12 2 1 2871.69 2903.42 93.69 o -11 2 1 241.32 250.85 63.62 o -10 2 1 5874.64 5623.35 132.96 o -9 2 1 4071.27 3558.97 101.03 o -8 2 1 63.08 -12.72 57.26 o -7 2 1 6123.35 5485.20 119.40 o -6 2 1 26564.93 25350.62 400.12 o -5 2 1 1585.26 1633.00 61.86 o -4 2 1 12968.05 13867.30 226.75 o -3 2 1 32582.70 35360.63 415.39 o -2 2 1 7462.78 8245.38 149.58 o -1 2 1 22745.46 24553.30 241.90 o 1 2 1 7949.76 8083.20 132.69 o 2 2 1 6341.80 6488.15 111.79 o 3 2 1 7520.09 7438.43 127.25 o 4 2 1 66301.34 64817.09 556.46 o 5 2 1 15667.06 15312.31 232.23 o 6 2 1 31952.46 27069.23 388.29 o 7 2 1 235.91 217.23 48.17 o 8 2 1 611.80 689.06 55.45 o 9 2 1 5291.61 5211.58 116.56 o 10 2 1 6172.33 5866.15 132.97 o 11 2 1 362.75 502.64 65.44 o 12 2 1 1739.91 1821.30 77.29 o -12 3 1 416.59 454.47 66.35 o -11 3 1 8189.97 8083.88 174.94 o -10 3 1 37.83 106.33 62.71 o -9 3 1 2836.01 2790.31 88.25 o -8 3 1 47.83 -39.99 58.17 o -7 3 1 7745.09 7495.59 145.94 o -6 3 1 3041.03 2954.80 86.48 o -5 3 1 49629.64 45905.03 576.77 o -4 3 1 4701.55 5345.94 103.96 o -3 3 1 42.16 139.96 44.53 o -2 3 1 1643.67 1988.53 60.09 o -1 3 1 56020.42 58428.24 398.37 o 0 3 1 2.61 123.60 23.63 o 1 3 1 44734.18 46096.66 338.92 o 2 3 1 7975.48 8240.81 132.03 o 3 3 1 2324.01 2343.25 57.37 o 4 3 1 2055.27 1908.66 55.52 o 5 3 1 36616.32 34916.38 451.53 o 6 3 1 138.49 105.43 44.54 o 7 3 1 14341.37 13798.64 229.63 o 8 3 1 242.61 288.12 52.72 o 9 3 1 358.32 291.77 58.17 o 10 3 1 407.05 352.67 63.63 o 11 3 1 8094.75 8281.29 166.74 o 12 3 1 0.01 86.34 56.35 o -12 4 1 1807.09 1851.33 81.84 o -11 4 1 407.88 453.56 64.53 o -10 4 1 4876.26 4652.62 118.34 o -9 4 1 3772.06 3825.07 101.93 o -8 4 1 26.19 50.89 55.44 o -7 4 1 182.36 139.97 55.44 o -6 4 1 35885.72 35241.82 548.74 o -5 4 1 823.11 761.05 55.46 o -4 4 1 2670.48 2725.08 77.39 o -3 4 1 947.56 1053.22 51.84 o -2 4 1 15205.80 16546.90 254.47 o -1 4 1 7395.42 7773.01 127.35 o 0 4 1 36844.60 35503.00 310.62 o 1 4 1 1483.89 1438.27 47.34 o 2 4 1 406.28 518.23 33.64 o 3 4 1 11349.23 11649.83 179.75 o 4 4 1 6545.51 6243.10 110.46 o 5 4 1 1544.55 1627.35 54.58 o 6 4 1 21843.97 20615.15 314.26 o 7 4 1 3158.24 3144.44 81.00 o 8 4 1 580.26 556.33 55.45 o 9 4 1 2957.50 3168.86 85.52 o 10 4 1 5658.60 5624.46 127.48 o 11 4 1 4.59 33.63 59.07 o 12 4 1 1526.44 1529.31 75.47 o -12 5 1 287.64 210.86 64.53 o -11 5 1 1296.31 1354.68 73.64 o -10 5 1 2585.50 2445.00 85.50 o -9 5 1 15.08 -7.27 62.71 o -8 5 1 7850.73 7745.26 161.36 o -7 5 1 600.17 591.80 59.09 o -6 5 1 24.33 36.35 53.62 o -5 5 1 3148.11 3028.01 83.76 o -4 5 1 10157.86 11116.62 191.16 o -3 5 1 619.35 690.11 50.01 o -2 5 1 15269.29 15706.43 229.14 o -1 5 1 10815.53 10956.94 165.19 o 0 5 1 542.66 588.31 33.64 o 1 5 1 11717.99 11219.90 173.59 o 2 5 1 12267.46 12317.14 191.85 o 3 5 1 51.48 33.63 34.54 o 4 5 1 8815.07 8199.10 139.82 o 5 5 1 11865.39 11289.86 182.04 o 6 5 1 387.79 395.41 48.18 o 7 5 1 1135.86 1148.41 59.10 o 8 5 1 9332.96 8994.76 165.10 o 9 5 1 85.70 119.97 56.35 o 10 5 1 3972.55 3810.23 104.65 o 11 5 1 1721.70 1764.04 79.11 o 12 5 1 140.45 -11.82 60.89 o -12 6 1 168.87 179.96 63.62 o -11 6 1 132.11 70.89 63.62 o -10 6 1 74.80 148.14 61.80 o -9 6 1 11517.15 11168.01 208.05 o -8 6 1 57.33 38.17 61.80 o -7 6 1 3767.59 3931.42 99.22 o -6 6 1 200.34 316.30 57.26 o -5 6 1 6030.20 6634.21 136.75 o -4 6 1 8488.92 9842.73 170.79 o -3 6 1 21380.29 21271.01 314.20 o -2 6 1 6159.83 6389.07 107.72 o -1 6 1 10049.26 10737.81 162.11 o 0 6 1 25.03 50.89 31.81 o 1 6 1 17001.01 17380.33 250.43 o 2 6 1 14348.15 15269.92 223.11 o 3 6 1 26006.87 25587.38 374.25 o 4 6 1 1496.06 1563.62 52.76 o 5 6 1 6318.23 5719.67 113.06 o 6 6 1 1523.35 1421.49 61.84 o 7 6 1 6280.53 6085.08 124.84 o 8 6 1 75.62 208.13 50.90 o 9 6 1 13363.02 13310.72 245.62 o 10 6 1 11.17 38.17 59.07 o 11 6 1 337.46 148.15 63.62 o -11 7 1 2255.32 2058.04 86.40 o -10 7 1 2267.40 2417.39 85.49 o -9 7 1 2358.33 2157.46 83.68 o -8 7 1 7884.10 7969.92 162.24 o -7 7 1 2969.65 2804.34 89.17 o -6 7 1 946.60 958.30 67.28 o -5 7 1 22354.97 24384.44 384.93 o -4 7 1 12911.94 12805.10 217.80 o -3 7 1 3663.68 3497.41 81.97 o -2 7 1 11246.16 11523.06 182.15 o -1 7 1 16866.23 17304.07 253.67 o 0 7 1 335.00 469.06 36.36 o 1 7 1 18813.37 18431.24 277.92 o 2 7 1 16789.64 15753.10 225.03 o 3 7 1 749.94 671.01 47.28 o 4 7 1 9688.14 8617.29 148.90 o 5 7 1 12411.92 11789.73 195.66 o 6 7 1 865.36 833.71 55.46 o 7 7 1 4487.17 4576.89 100.15 o 8 7 1 5536.73 5128.94 114.75 o 9 7 1 772.58 635.43 66.36 o 10 7 1 2399.20 2465.69 84.58 o 11 7 1 1436.82 1496.56 75.46 o -11 8 1 124.05 217.22 66.35 o -10 8 1 6227.94 6078.08 140.23 o -9 8 1 1505.82 1451.20 78.20 o -8 8 1 198.63 266.30 67.26 o -7 8 1 4089.15 3862.22 106.50 o -6 8 1 20448.30 21366.77 355.64 o -5 8 1 2335.03 2501.01 82.79 o -4 8 1 25982.01 25729.15 384.76 o -3 8 1 5839.85 5676.93 110.31 o -2 8 1 6868.65 7179.55 119.52 o -1 8 1 1312.47 1188.76 45.48 o 0 8 1 43749.17 42266.64 466.30 o 1 8 1 437.00 315.44 40.91 o 2 8 1 19275.15 18725.40 272.87 o 3 8 1 3252.92 3073.51 72.83 o 4 8 1 13841.78 13125.20 208.63 o 5 8 1 1393.76 1314.08 58.20 o 6 8 1 19187.83 17303.23 279.41 o 7 8 1 2263.41 2042.08 70.95 o 8 8 1 1056.16 1050.08 66.37 o 9 8 1 1752.38 1795.05 76.39 o 10 8 1 2706.38 2640.51 85.50 o 11 8 1 62.23 36.35 61.80 o -11 9 1 6047.78 6406.38 142.02 o -10 9 1 9.68 -3.64 66.34 o -9 9 1 2513.91 2580.41 89.14 o -8 9 1 566.89 620.85 70.90 o -7 9 1 6758.51 6712.01 145.77 o -6 9 1 491.64 591.76 66.36 o -5 9 1 38147.74 37592.18 547.68 o -4 9 1 818.11 797.34 62.73 o -3 9 1 4671.60 5461.78 108.40 o -2 9 1 117.91 130.88 40.90 o -1 9 1 21809.57 21660.49 314.43 o 0 9 1 15.71 -119.97 41.81 < 1 9 1 29942.89 27961.19 412.70 o 2 9 1 361.48 341.78 45.45 o 3 9 1 139.12 176.32 43.63 o 4 9 1 20.16 24.54 45.44 o 5 9 1 18594.03 17763.49 272.06 o 6 9 1 2386.98 2230.54 71.86 o 7 9 1 7777.34 7944.00 148.56 o 8 9 1 134.33 -16.36 60.89 o 9 9 1 180.32 228.13 60.89 o 10 9 1 48.14 -42.72 59.98 o 11 9 1 4716.46 4938.78 122.86 o -10 10 1 3490.53 3657.21 103.71 o -9 10 1 1992.57 1975.19 85.48 o -8 10 1 217.05 305.39 65.44 o -7 10 1 1886.75 1996.19 84.58 o -6 10 1 18705.70 20077.29 320.33 o -5 10 1 141.43 183.59 63.62 o -4 10 1 10766.20 10453.00 181.69 o -3 10 1 7737.29 7951.71 140.45 o -2 10 1 5470.33 5496.16 102.96 o -1 10 1 422.26 447.23 44.54 o 0 10 1 21214.46 21315.80 305.77 o 1 10 1 64.02 159.96 44.53 o 2 10 1 5190.50 4809.40 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