#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/17/2211780.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_2211780_Fobs loop_ _publ_author_name 'Brink, Alice' 'Roodt, Andreas' 'Visser, Hendrik G.' _publ_section_title ; (Acetylacetonato)carbonyl(dicyclohexylphenylphosphine)rhodium(I) ; _journal_coeditor_code CV2150 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m48 _journal_page_last m50 _journal_volume 63 _journal_year 2007 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 90.576 _cell_angle_gamma 90.000 _cell_length_a 10.0760 _cell_length_b 12.9900 _cell_length_c 17.9370 _exptl_crystal_F_000 1048.00 _reflns_d_resolution_high 0.7896 _[local]_cod_data_source_file cv2150Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 6fab3_0m in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 377.31 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -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 14247.41 14689.90 183.82 o 4 0 0 5404.36 5881.51 79.70 o 6 0 0 1108.10 966.05 32.50 o 8 0 0 22.99 -20.16 39.70 o 10 0 0 146.17 118.50 60.47 o 12 0 0 2148.15 1873.35 151.94 o 1 1 0 27322.55 28300.62 400.40 o 2 1 0 2678.57 2964.87 25.11 o 3 1 0 2965.42 3112.55 28.18 o 4 1 0 5847.13 5616.89 48.84 o 5 1 0 6795.53 6580.42 73.93 o 6 1 0 215.15 244.92 13.80 o 7 1 0 1806.07 1730.27 32.69 o 8 1 0 3547.81 3350.49 79.16 o 9 1 0 377.71 440.26 50.47 o 10 1 0 2427.44 2194.01 102.83 o 11 1 0 376.74 330.51 56.96 o 12 1 0 19.99 81.51 43.45 o 0 2 0 2785.97 2690.68 31.05 o 1 2 0 4353.44 4640.64 36.86 o 2 2 0 9449.42 10357.11 75.43 o 3 2 0 7075.51 7171.87 51.50 o 4 2 0 4938.64 5409.37 49.82 o 5 2 0 4002.99 3745.87 44.83 o 6 2 0 2404.35 2502.43 35.61 o 7 2 0 1954.40 1896.53 42.74 o 8 2 0 2682.29 2705.89 72.87 o 9 2 0 3526.24 3312.79 245.85 o 10 2 0 532.08 468.56 59.30 o 11 2 0 1919.86 1838.97 203.48 o 12 2 0 371.14 396.26 88.26 o 1 3 0 3682.40 4104.59 37.92 o 2 3 0 3228.68 3259.91 36.99 o 3 3 0 3539.24 3747.95 44.26 o 4 3 0 18311.15 17532.43 132.53 o 5 3 0 2595.25 3000.73 39.29 o 6 3 0 4883.37 4812.50 64.03 o 7 3 0 751.87 748.46 37.06 o 8 3 0 8207.29 8005.13 153.74 o 9 3 0 168.55 142.62 54.36 o 10 3 0 6011.31 5808.63 251.19 o 11 3 0 40.61 -4.43 49.17 o 12 3 0 55.47 146.59 69.33 o 0 4 0 10692.81 10585.16 114.98 o 1 4 0 1896.60 2087.13 27.94 o 2 4 0 153.54 103.24 10.14 o 3 4 0 7580.89 7388.46 70.65 o 4 4 0 1017.25 1007.14 22.20 o 5 4 0 10747.69 10955.84 94.16 o 6 4 0 4617.15 4723.24 67.37 o 7 4 0 1802.29 1714.75 39.85 o 8 4 0 4008.50 3864.03 106.55 o 9 4 0 6990.10 6398.21 257.15 o 10 4 0 189.90 200.96 64.59 o 11 4 0 703.94 755.26 103.23 o 12 4 0 986.32 1129.23 125.67 o 1 5 0 20299.50 20855.31 175.88 o 2 5 0 186.79 200.99 13.23 o 3 5 0 2.71 1.13 9.94 o 4 5 0 2.90 -2.37 8.97 o 5 5 0 6096.91 6035.56 68.19 o 6 5 0 290.53 322.29 18.41 o 7 5 0 3646.30 3874.29 56.49 o 8 5 0 424.40 484.69 33.84 o 9 5 0 661.17 651.79 136.52 o 10 5 0 477.84 592.18 89.64 o 11 5 0 134.08 70.24 56.04 o 12 5 0 66.90 -38.94 52.22 o 0 6 0 25463.58 25966.64 294.58 o 1 6 0 5439.50 5721.04 62.67 o 2 6 0 6790.80 6833.79 71.92 o 3 6 0 81.47 74.79 13.10 o 4 6 0 1088.76 1201.09 29.60 o 5 6 0 332.64 341.03 17.50 o 6 6 0 2827.88 2900.05 40.21 o 7 6 0 755.20 791.85 30.36 o 8 6 0 2286.19 2343.54 56.57 o 9 6 0 325.23 332.18 33.66 o 10 6 0 0.47 25.35 49.17 o 11 6 0 204.47 253.33 74.67 o 1 7 0 15277.75 15041.35 145.59 o 2 7 0 3259.40 3118.11 51.06 o 3 7 0 2892.69 2888.12 60.63 o 4 7 0 3915.56 3732.67 60.01 o 5 7 0 3255.71 3085.43 58.42 o 6 7 0 126.78 149.83 18.21 o 7 7 0 1905.66 1892.32 41.46 o 8 7 0 835.18 749.51 37.06 o 9 7 0 799.94 839.79 61.20 o 10 7 0 1464.79 1470.27 70.68 o 11 7 0 8.50 91.16 61.54 o 0 8 0 533.34 536.06 31.72 o 1 8 0 2139.32 2094.02 55.62 o 2 8 0 164.24 190.21 17.33 o 3 8 0 12861.63 12419.89 138.54 o 4 8 0 830.77 798.46 26.65 o 5 8 0 6073.79 6229.06 122.32 o 6 8 0 470.65 419.59 27.63 o 7 8 0 1639.02 1645.48 42.67 o 8 8 0 92.93 98.28 42.01 o 9 8 0 4143.49 4244.34 98.53 o 10 8 0 121.09 148.45 34.29 o 11 8 0 547.04 447.57 92.69 o 1 9 0 17.42 16.15 14.30 o 2 9 0 3516.90 3319.18 54.27 o 3 9 0 0.22 -6.23 13.90 o 4 9 0 6560.58 6356.66 88.19 o 5 9 0 1201.45 1172.41 36.66 o 6 9 0 543.34 577.82 29.76 o 7 9 0 1041.53 1072.05 49.16 o 8 9 0 1962.57 1974.11 68.12 o 9 9 0 0.38 24.71 26.68 o 10 9 0 3070.75 3257.90 102.30 o 0 10 0 1250.07 1469.04 54.82 o 1 10 0 2.96 -2.40 15.81 o 2 10 0 32.96 45.92 16.54 o 3 10 0 1130.72 1062.95 43.35 o 4 10 0 145.52 189.19 20.69 o 5 10 0 1694.76 1626.45 43.63 o 6 10 0 2496.21 2461.69 53.83 o 7 10 0 155.99 165.45 21.90 o 8 10 0 2264.56 2261.31 67.50 o 9 10 0 4098.16 4435.79 109.75 o 10 10 0 8.09 23.85 28.51 o 1 11 0 8348.76 8075.70 109.24 o 2 11 0 278.35 332.19 24.43 o 3 11 0 1.22 -11.17 15.98 o 4 11 0 1877.08 1814.44 45.21 o 5 11 0 917.75 899.88 33.70 o 6 11 0 125.66 164.92 23.49 o 7 11 0 3732.78 3805.08 74.92 o 8 11 0 598.14 623.79 43.09 o 9 11 0 627.00 574.28 43.66 o 0 12 0 8636.12 8200.05 150.86 o 1 12 0 196.94 201.88 22.81 o 2 12 0 3545.48 3547.97 64.44 o 3 12 0 1026.23 1039.53 37.67 o 4 12 0 868.67 895.34 35.52 o 5 12 0 310.63 308.34 26.01 o 6 12 0 922.27 920.78 39.39 o 7 12 0 8.96 11.01 24.29 o 8 12 0 878.55 773.95 48.52 o 1 13 0 2484.19 2472.17 55.88 o 2 13 0 2220.10 2221.10 53.75 o 3 13 0 60.19 89.08 21.71 o 4 13 0 1499.36 1536.56 54.20 o 5 13 0 33.76 57.93 22.50 o 6 13 0 19.02 38.29 22.03 o 7 13 0 182.33 191.64 30.38 o 0 14 0 326.13 280.74 38.91 o 1 14 0 212.79 217.56 26.00 o 2 14 0 84.09 64.86 24.16 o 3 14 0 3735.90 3534.11 70.88 o 4 14 0 164.90 133.07 24.81 o 5 14 0 1054.19 1147.69 49.21 o 6 14 0 25.95 45.12 24.03 o 1 15 0 442.22 528.98 40.33 o 2 15 0 842.60 802.00 40.19 o 3 15 0 325.84 406.65 34.46 o 4 15 0 2759.30 2543.82 63.52 o 5 15 0 259.33 258.45 37.67 o 0 16 0 2745.29 2582.37 92.05 o 1 16 0 6.50 28.53 23.96 o 2 16 0 1086.06 1080.48 49.56 o -11 0 1 3449.11 3162.91 184.92 o -9 0 1 2053.34 1926.18 127.66 o -7 0 1 4640.14 4426.50 84.66 o -5 0 1 13631.28 13652.55 153.85 o -3 0 1 13152.24 13543.96 195.65 o -1 0 1 715.05 1066.03 32.62 o 1 0 1 65492.44 32519.24 793.29 o 3 0 1 9708.48 10130.96 128.30 o 5 0 1 256.94 322.44 24.31 o 7 0 1 819.41 828.54 102.69 o 9 0 1 6.50 -38.48 34.66 o 11 0 1 1281.08 1095.33 116.36 o -12 1 1 2908.97 2821.02 140.64 o -11 1 1 101.83 19.34 60.55 o -10 1 1 3862.14 3330.02 126.82 o -9 1 1 1.92 -4.58 29.87 o -8 1 1 818.68 789.50 57.20 o -7 1 1 4144.06 3875.48 82.52 o -6 1 1 1277.41 1245.65 32.62 o -5 1 1 67.09 57.52 10.38 o -4 1 1 14804.52 15193.15 151.92 o -3 1 1 3798.01 3765.68 36.96 o -2 1 1 10007.39 10597.69 79.14 o -1 1 1 1507.64 1664.10 20.23 o 1 1 1 675.12 908.81 15.09 o 2 1 1 29308.63 30564.33 194.38 o 3 1 1 2763.60 3053.79 28.96 o 4 1 1 3970.97 4050.47 46.72 o 5 1 1 1837.26 1574.07 24.64 o 6 1 1 1683.83 1557.64 34.13 o 7 1 1 815.87 801.28 34.43 o 8 1 1 14.11 33.13 21.85 o 9 1 1 1866.94 1789.80 87.30 o 10 1 1 2938.05 2708.35 116.93 o 11 1 1 1283.42 1313.75 89.18 o 12 1 1 1.80 30.47 59.71 o -12 2 1 954.41 986.30 120.94 o -11 2 1 1130.66 1048.22 81.03 o -10 2 1 726.30 678.67 65.46 o -9 2 1 354.86 336.44 54.44 o -8 2 1 3331.54 3488.64 84.29 o -7 2 1 538.39 552.28 23.79 o -6 2 1 8804.27 8934.17 103.77 o -5 2 1 1992.62 2085.73 25.40 o -4 2 1 2025.53 2006.82 25.66 o -3 2 1 97.85 83.29 6.94 o -2 2 1 13552.48 13871.73 98.27 o -1 2 1 7166.92 7359.40 54.63 o 0 2 1 2291.80 2318.42 22.45 o 1 2 1 4259.60 4650.55 47.19 o 2 2 1 1229.37 1353.39 19.68 o 3 2 1 725.62 663.34 13.56 o 4 2 1 8541.30 8505.43 68.76 o 5 2 1 0.56 8.38 7.96 o 6 2 1 25582.70 25419.98 240.27 o 7 2 1 1711.07 1629.38 50.65 o 8 2 1 425.53 469.70 33.20 o 9 2 1 460.31 422.74 60.01 o 10 2 1 4152.33 3950.88 140.80 o 11 2 1 445.28 360.73 58.93 o 12 2 1 1685.43 1581.85 104.51 o -12 3 1 19.27 -33.29 51.77 o -11 3 1 189.54 88.41 60.32 o -10 3 1 50.76 51.16 50.85 o -9 3 1 1811.51 1867.39 128.57 o -8 3 1 1093.60 958.29 53.43 o -7 3 1 19816.85 19666.26 201.46 o -6 3 1 18.83 6.69 13.90 o -5 3 1 1.97 -12.19 7.96 o -4 3 1 308.22 336.70 10.92 o -3 3 1 4933.33 4567.48 43.04 o -2 3 1 124.55 101.95 8.17 o -1 3 1 1542.19 1509.62 18.50 o 0 3 1 9808.78 10500.21 108.93 o 1 3 1 135.30 100.24 7.65 o 2 3 1 11.98 13.52 7.63 o 3 3 1 5225.27 5394.00 56.30 o 4 3 1 6000.62 6652.46 64.70 o 5 3 1 23463.62 23170.56 195.43 o 6 3 1 485.04 493.34 18.80 o 7 3 1 12959.50 12896.97 142.91 o 8 3 1 298.33 331.97 32.28 o 9 3 1 895.23 872.81 67.85 o 10 3 1 1.70 19.30 39.63 o 11 3 1 2989.05 2819.79 175.76 o 12 3 1 184.52 196.83 79.10 o -12 4 1 486.90 519.34 94.52 o -11 4 1 1745.46 1640.17 137.89 o -10 4 1 1.52 -49.63 43.67 o -9 4 1 212.42 317.93 65.36 o -8 4 1 2678.91 2779.03 49.29 o -7 4 1 2.03 0.26 10.16 o -6 4 1 3424.13 3336.19 47.61 o -5 4 1 330.35 261.55 13.86 o -4 4 1 1710.41 1680.60 28.03 o -3 4 1 3103.96 3097.99 37.07 o -2 4 1 14142.30 14679.88 125.84 o -1 4 1 1015.11 1116.95 19.60 o 0 4 1 415.42 351.26 13.44 o 1 4 1 9942.02 10158.49 91.40 o 2 4 1 510.23 532.61 17.49 o 3 4 1 7636.00 7666.30 73.59 o 4 4 1 6457.78 6910.02 68.19 o 5 4 1 519.94 595.13 15.91 o 6 4 1 11193.03 11170.27 119.16 o 7 4 1 852.75 791.26 25.45 o 8 4 1 214.96 237.14 26.25 o 9 4 1 1156.05 1001.11 98.65 o 10 4 1 4907.20 4474.62 215.92 o 11 4 1 59.34 83.68 57.87 o 12 4 1 914.78 914.23 114.07 o -12 5 1 2580.17 2356.34 172.10 o -11 5 1 216.88 298.07 78.95 o -10 5 1 1005.29 1217.64 113.15 o -9 5 1 8.77 -36.20 62.76 o -8 5 1 334.35 320.97 26.23 o -7 5 1 433.91 468.08 20.13 o -6 5 1 3581.43 3684.63 53.88 o -5 5 1 164.86 189.09 13.59 o -4 5 1 14817.22 14742.76 137.42 o -3 5 1 1530.66 1421.29 29.29 o -2 5 1 18323.14 19294.83 155.02 o -1 5 1 4878.98 5193.05 52.88 o 0 5 1 3838.34 3629.56 46.49 o 1 5 1 5708.42 5686.44 60.03 o 2 5 1 13758.77 13964.09 131.60 o 3 5 1 594.32 687.47 25.78 o 4 5 1 2105.98 2146.15 34.50 o 5 5 1 3117.22 3229.70 43.76 o 6 5 1 2760.68 2809.92 37.42 o 7 5 1 1593.09 1615.98 35.66 o 8 5 1 4768.26 4671.45 101.97 o 9 5 1 2705.21 2490.43 82.29 o 10 5 1 1056.30 919.11 106.74 o 11 5 1 988.93 969.81 114.98 o 12 5 1 15.89 -45.66 43.21 o -11 6 1 2767.55 2949.59 180.65 o -10 6 1 138.13 117.89 60.93 o -9 6 1 421.07 433.95 35.54 o -8 6 1 51.66 39.55 19.07 o -7 6 1 973.15 1108.34 38.85 o -6 6 1 1.41 -13.94 9.76 o -5 6 1 8289.94 8241.29 93.53 o -4 6 1 59.51 43.82 14.30 o -3 6 1 21740.03 22063.92 189.06 o -2 6 1 87.42 101.97 11.46 o -1 6 1 222.39 236.76 14.20 o 0 6 1 305.60 228.39 14.02 o 1 6 1 14779.30 14485.03 138.54 o 2 6 1 616.59 607.23 21.94 o 3 6 1 7410.37 7178.41 84.92 o 4 6 1 107.01 108.49 14.11 o 5 6 1 548.46 558.89 26.13 o 6 6 1 1148.28 1196.66 28.65 o 7 6 1 517.35 580.49 27.13 o 8 6 1 312.44 391.23 47.63 o 9 6 1 2702.73 2872.65 195.92 o 10 6 1 9.07 -25.65 48.25 o 11 6 1 1863.07 1899.46 148.73 o -11 7 1 76.33 49.93 57.42 o -10 7 1 1488.23 1325.91 120.94 o -9 7 1 876.09 872.13 87.45 o -8 7 1 1.63 12.45 21.73 o -7 7 1 1711.86 1714.72 50.32 o -6 7 1 264.08 316.82 20.42 o -5 7 1 105.62 89.65 14.88 o -4 7 1 5409.85 5008.85 64.22 o -3 7 1 3574.57 3434.89 47.02 o -2 7 1 3841.78 3710.07 52.05 o -1 7 1 5452.81 5126.68 64.20 o 0 7 1 5602.54 5557.74 67.83 o 1 7 1 5650.41 5860.49 75.93 o 2 7 1 7533.85 7369.27 89.88 o 3 7 1 735.82 738.41 27.85 o 4 7 1 69.12 47.02 14.13 o 5 7 1 2881.87 2743.77 47.78 o 6 7 1 458.48 453.55 20.95 o 7 7 1 34.28 31.95 14.92 o 8 7 1 229.10 285.76 30.75 o 9 7 1 54.43 48.92 28.05 o 10 7 1 635.27 609.35 51.10 o 11 7 1 1939.26 1718.20 148.73 o -11 8 1 328.94 363.13 81.85 o -10 8 1 9.53 -39.30 48.03 o -9 8 1 159.29 186.92 29.96 o -8 8 1 5567.34 5628.09 113.55 o -7 8 1 397.60 394.09 24.04 o -6 8 1 4210.32 4243.66 70.69 o -5 8 1 429.93 457.86 24.46 o -4 8 1 7421.86 7488.75 104.59 o -3 8 1 4271.24 4243.91 59.88 o -2 8 1 15116.65 14279.10 142.94 o -1 8 1 0.24 -13.96 12.30 o 0 8 1 2458.33 2234.64 48.23 o 1 8 1 1740.25 1567.08 37.39 o 2 8 1 866.86 874.62 29.23 o 3 8 1 2049.86 1929.20 42.90 o 4 8 1 469.24 446.87 25.72 o 5 8 1 638.75 619.97 28.79 o 6 8 1 6065.80 5931.03 95.74 o 7 8 1 98.35 88.30 18.83 o 8 8 1 163.22 198.81 27.47 o 9 8 1 6.60 23.74 28.42 o 10 8 1 1934.78 2031.59 92.11 o 11 8 1 205.94 215.16 77.27 o -10 9 1 906.39 978.99 59.59 o -9 9 1 2261.07 2290.71 78.70 o -8 9 1 127.58 140.78 30.07 o -7 9 1 4864.09 4547.22 66.90 o -6 9 1 101.25 114.37 17.43 o -5 9 1 196.98 213.60 19.70 o -4 9 1 38.46 44.35 15.30 o -3 9 1 6930.28 6912.77 85.55 o -2 9 1 21.37 0.88 13.83 o -1 9 1 1379.55 1305.62 34.28 o 0 9 1 420.41 442.69 22.87 o 1 9 1 1303.72 1299.45 34.94 o 2 9 1 45.12 39.98 15.59 o 3 9 1 2434.75 2480.11 50.71 o 4 9 1 215.15 193.08 20.92 o 5 9 1 8165.54 8192.46 114.47 o 6 9 1 711.99 737.10 37.02 o 7 9 1 4633.53 4589.71 86.78 o 8 9 1 678.69 725.52 46.73 o 9 9 1 407.59 430.72 41.06 o 10 9 1 0.21 -27.90 29.12 o -10 10 1 2.95 8.61 28.96 o -9 10 1 836.57 946.38 52.03 o -8 10 1 3654.47 3627.91 85.09 o -7 10 1 422.17 425.04 27.59 o -6 10 1 1602.27 1553.66 43.04 o -5 10 1 1934.43 1923.14 43.90 o -4 10 1 1140.08 1236.88 35.96 o -3 10 1 3723.86 3760.58 61.18 o -2 10 1 4.00 19.49 15.11 o -1 10 1 232.54 236.86 20.45 o 0 10 1 310.19 340.48 22.66 o 1 10 1 1396.47 1452.07 37.81 o 2 10 1 80.20 68.76 16.98 o 3 10 1 5363.67 5238.30 75.27 o 4 10 1 1801.44 1732.06 45.70 o 5 10 1 58.72 47.29 18.67 o 6 10 1 6256.95 6050.93 90.51 o 7 10 1 2656.94 2640.49 67.52 o 8 10 1 78.61 52.05 22.43 o 9 10 1 2284.15 2422.01 81.31 o 10 10 1 1903.31 1992.01 85.63 o -9 11 1 482.76 506.97 41.03 o -8 11 1 114.09 109.41 28.82 o -7 11 1 417.24 470.32 33.33 o -6 11 1 2086.22 2184.45 58.26 o -5 11 1 0.05 -21.87 15.99 o -4 11 1 5792.56 5670.09 81.93 o -3 11 1 2049.20 2009.63 46.80 o -2 11 1 3759.78 3593.83 62.28 o -1 11 1 244.32 250.66 23.34 o 0 11 1 1309.21 1225.42 37.11 o 1 11 1 541.35 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