#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:47:09 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181290 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/68/2236809.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_2236809_Fobs loop_ _publ_author_name 'Pretorius, Carla' 'Roodt, Andreas' _publ_section_title ; (Benzoylacetonato-\k^2^O,O')dicarbonylrhodium(I) ; _journal_coeditor_code BH2458 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1451 _journal_page_last m1452 _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 98.850 _cell_angle_gamma 90.000 _cell_length_a 7.5887 _cell_length_b 6.7522 _cell_length_c 22.5299 _exptl_crystal_F_000 632.00 _reflns_d_resolution_high 0.7496 _cod_data_source_file bh2458Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 12Ccp4_0ma in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 326.67 _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 1 0 0 42900.61 39511.81 319.36 o 2 0 0 6141.71 5924.79 41.37 o 3 0 0 8815.75 8437.79 63.73 o 4 0 0 9045.52 8661.46 67.50 o 5 0 0 4897.24 4697.42 53.65 o 6 0 0 6980.56 6790.66 86.01 o 7 0 0 3965.90 3791.13 58.94 o 8 0 0 2492.80 2462.03 58.54 o 9 0 0 1411.67 1352.60 44.19 o 1 1 0 665.05 685.56 6.20 o 2 1 0 2278.79 2290.33 13.18 o 3 1 0 546.83 674.98 7.09 o 4 1 0 22.73 12.61 2.37 o 5 1 0 3569.55 3637.26 29.85 o 6 1 0 966.99 977.96 15.66 o 7 1 0 1397.70 1415.50 25.04 o 8 1 0 2097.68 2133.84 37.87 o 9 1 0 2205.78 2310.33 49.53 o 0 2 0 106715.45 98919.20 5874.98 o 1 2 0 33180.42 33554.22 209.84 o 2 2 0 7718.95 7360.05 37.58 o 3 2 0 10062.65 9879.61 52.20 o 4 2 0 6404.94 6126.35 37.83 o 5 2 0 5996.09 5926.94 40.30 o 6 2 0 5154.89 4998.23 47.78 o 7 2 0 3811.76 3724.50 45.55 o 8 2 0 2563.77 2511.97 42.96 o 9 2 0 1402.52 1340.52 37.26 o 1 3 0 602.17 574.85 8.47 o 2 3 0 968.28 1024.86 10.13 o 3 3 0 7.22 3.17 1.42 o 4 3 0 405.35 405.85 8.27 o 5 3 0 1405.64 1397.80 15.82 o 6 3 0 1618.81 1557.40 23.34 o 7 3 0 991.54 968.73 21.20 o 8 3 0 1108.82 1106.67 27.80 o 9 3 0 474.58 446.99 24.88 o 0 4 0 11863.06 11715.77 102.90 o 1 4 0 18649.69 19041.59 136.18 o 2 4 0 11120.97 11081.22 77.02 o 3 4 0 6137.68 6125.28 41.33 o 4 4 0 3639.47 3620.07 33.08 o 5 4 0 5307.78 5418.45 44.70 o 6 4 0 3259.79 3153.26 41.41 o 7 4 0 2215.47 2156.38 38.81 o 8 4 0 2352.17 2310.98 42.85 o 1 5 0 141.96 149.39 6.71 o 2 5 0 37.65 47.22 4.17 o 3 5 0 160.79 145.74 3.77 o 4 5 0 370.04 394.12 8.93 o 5 5 0 584.40 563.48 13.31 o 6 5 0 1457.51 1432.61 30.55 o 7 5 0 958.56 1001.75 25.73 o 8 5 0 780.80 792.10 24.62 o 0 6 0 4371.67 4430.64 46.14 o 1 6 0 8473.19 8465.46 76.50 o 2 6 0 7452.02 7528.93 81.30 o 3 6 0 2519.46 2513.37 26.25 o 4 6 0 1574.92 1606.83 24.71 o 5 6 0 2488.42 2467.27 46.31 o 6 6 0 1827.24 1787.00 38.35 o 7 6 0 600.49 629.51 32.79 o 1 7 0 4.53 3.88 2.26 o 2 7 0 3.64 10.94 5.16 o 3 7 0 140.72 140.56 12.06 o 4 7 0 110.91 106.93 7.97 o 5 7 0 332.36 316.34 13.97 o 6 7 0 567.22 601.23 20.00 o 0 8 0 3308.83 3392.56 77.10 o 1 8 0 2809.09 2874.71 39.17 o 2 8 0 3226.50 3309.27 60.70 o 3 8 0 1391.70 1477.58 80.23 o 4 8 0 808.25 854.88 20.30 o -9 1 1 56.17 51.82 9.81 o -8 1 1 0.52 -1.11 3.81 o -7 1 1 43.17 42.56 5.34 o -6 1 1 16.52 19.21 2.59 o -5 1 1 22.07 16.04 2.01 o -4 1 1 311.10 300.10 6.31 o -3 1 1 74.67 86.81 2.72 o -2 1 1 2714.04 2817.69 16.95 o -1 1 1 59.31 27.67 1.84 o 0 1 1 911.14 887.70 5.97 o 1 1 1 6.64 5.06 0.67 o 2 1 1 175.74 178.95 2.96 o 3 1 1 275.46 308.84 4.38 o 4 1 1 274.03 311.85 5.98 o 5 1 1 0.59 -3.48 1.74 o 6 1 1 78.52 79.94 5.49 o 7 1 1 38.60 38.32 5.34 o 8 1 1 334.86 359.79 16.51 o 9 1 1 7.20 0.96 6.56 o -9 2 1 63.96 47.03 9.65 o -8 2 1 7.46 3.18 6.77 o -7 2 1 49.38 47.87 5.99 o -6 2 1 9.61 8.24 2.17 o -5 2 1 0.19 -2.45 1.75 o -4 2 1 56.30 51.66 2.83 o -3 2 1 2338.89 2576.20 16.66 o -2 2 1 150.98 169.05 3.31 o -1 2 1 14144.77 14786.07 85.40 o 0 2 1 2744.03 2912.31 26.07 o 1 2 1 1985.06 2163.61 15.03 o 2 2 1 12.29 18.98 1.42 o 3 2 1 4.82 -1.93 0.96 o 4 2 1 29.66 21.42 2.20 o 5 2 1 127.74 146.04 5.19 o 6 2 1 209.66 195.32 8.57 o 7 2 1 339.82 338.25 15.70 o 8 2 1 5.38 0.96 4.47 o 9 2 1 0.97 -4.29 5.93 o -9 3 1 22.62 24.16 10.02 o -8 3 1 15.32 21.54 6.34 o -7 3 1 370.60 350.74 13.40 o -6 3 1 66.34 47.38 5.63 o -5 3 1 2.72 -0.14 1.63 o -4 3 1 666.83 676.35 10.06 o -3 3 1 0.50 0.74 1.08 o -2 3 1 1494.31 1570.29 20.42 o -1 3 1 334.06 351.16 6.44 o 0 3 1 1633.35 1653.31 12.57 o 1 3 1 789.03 888.82 9.79 o 2 3 1 127.84 202.76 3.73 o 3 3 1 68.69 69.43 2.85 o 4 3 1 540.27 522.04 7.80 o 5 3 1 54.28 58.47 3.31 o 6 3 1 193.38 178.69 9.32 o 7 3 1 127.10 129.92 9.35 o 8 3 1 752.78 700.79 22.09 o 9 3 1 92.73 115.47 13.46 o -9 4 1 25.76 12.94 7.09 o -8 4 1 131.93 141.90 12.30 o -7 4 1 112.39 135.95 10.95 o -6 4 1 160.42 164.53 9.90 o -5 4 1 69.95 63.09 5.04 o -4 4 1 54.01 43.30 5.27 o -3 4 1 388.84 403.91 8.62 o -2 4 1 12.80 -0.05 1.83 o -1 4 1 3142.20 3504.50 33.94 o 0 4 1 48.40 45.10 2.75 o 1 4 1 1500.58 1445.31 14.35 o 2 4 1 0.94 0.08 2.51 o 3 4 1 220.35 238.72 6.09 o 4 4 1 24.94 19.60 2.62 o 5 4 1 96.87 110.91 6.00 o 6 4 1 87.03 64.58 6.75 o 7 4 1 26.96 19.10 5.26 o 8 4 1 7.79 4.37 5.81 o -8 5 1 167.86 196.90 14.41 o -7 5 1 406.93 408.59 18.84 o -6 5 1 38.57 30.21 5.81 o -5 5 1 19.88 21.35 3.82 o -4 5 1 190.15 180.49 6.73 o -3 5 1 341.45 372.20 7.07 o -2 5 1 77.66 72.97 5.42 o -1 5 1 536.99 604.14 12.18 o 0 5 1 1015.88 1016.52 11.22 o 1 5 1 885.54 970.01 12.55 o 2 5 1 40.60 34.31 2.38 o 3 5 1 134.12 132.12 3.71 o 4 5 1 364.12 345.79 8.47 o 5 5 1 199.73 194.91 10.63 o 6 5 1 0.87 -4.33 3.90 o 7 5 1 61.71 76.14 10.53 o 8 5 1 76.53 60.53 10.83 o -7 6 1 89.96 91.07 10.14 o -6 6 1 256.49 259.41 14.36 o -5 6 1 150.50 155.29 10.43 o -4 6 1 1.98 -1.53 2.96 o -3 6 1 59.83 44.41 7.22 o -2 6 1 233.00 232.78 11.84 o -1 6 1 115.92 104.98 7.79 o 0 6 1 9.16 2.57 1.89 o 1 6 1 88.23 83.57 5.59 o 2 6 1 16.78 1.91 4.20 o 3 6 1 144.20 148.99 8.78 o 4 6 1 26.07 15.82 3.92 o 5 6 1 20.67 35.48 6.47 o 6 6 1 73.43 87.47 9.47 o 7 6 1 33.89 25.48 7.26 o -6 7 1 29.83 42.88 7.16 o -5 7 1 50.31 57.01 6.73 o -4 7 1 75.20 73.72 6.71 o -3 7 1 666.14 599.63 42.20 o -2 7 1 217.48 248.34 32.82 o -1 7 1 1273.40 1267.75 17.23 o 0 7 1 457.14 485.83 11.05 o 1 7 1 99.13 99.01 4.66 o 2 7 1 117.17 113.92 11.05 o 3 7 1 135.28 141.26 7.35 o 4 7 1 141.91 151.22 9.72 o 5 7 1 209.91 192.70 11.72 o 6 7 1 95.00 95.71 9.72 o -4 8 1 26.29 -3.13 7.26 o -3 8 1 165.36 141.13 17.71 o -2 8 1 145.62 129.80 13.26 o -1 8 1 7.06 -6.18 6.86 o 0 8 1 94.07 80.46 8.45 o 1 8 1 17.13 0.71 3.98 o 2 8 1 11.89 -1.23 6.23 o 3 8 1 0.79 -15.91 11.98 o 4 8 1 25.74 25.31 8.18 o -10 0 2 1292.86 1456.63 68.77 o -9 0 2 1513.51 1504.00 46.01 o -8 0 2 2729.82 2765.59 62.23 o -7 0 2 2361.37 2349.65 42.70 o -6 0 2 4950.85 4878.25 55.23 o -5 0 2 4931.98 4851.18 47.72 o -4 0 2 22677.22 22966.24 163.85 o -3 0 2 26844.41 26779.87 188.00 o -2 0 2 37080.36 35514.51 249.85 o -1 0 2 22455.11 22436.27 175.20 o 0 0 2 28247.25 26303.12 324.17 o 1 0 2 27320.79 27173.98 193.28 o 2 0 2 2235.62 2250.55 18.54 o 3 0 2 7764.33 7546.38 59.12 o 4 0 2 16121.74 16090.38 146.77 o 5 0 2 4359.39 4284.54 58.33 o 6 0 2 4704.67 4751.88 66.55 o 7 0 2 4476.85 4514.16 71.82 o 8 0 2 1954.82 1983.51 52.29 o 9 0 2 1530.60 1554.94 48.22 o -10 1 2 697.70 644.69 33.71 o -9 1 2 1267.71 1220.82 34.09 o -8 1 2 3214.34 3111.18 42.38 o -7 1 2 1805.30 1698.99 27.43 o -6 1 2 500.26 493.53 12.91 o -5 1 2 369.51 334.78 6.90 o -4 1 2 2390.86 2431.64 21.48 o -3 1 2 1012.16 947.66 9.57 o -2 1 2 2040.09 1951.24 11.73 o -1 1 2 9392.41 9905.55 44.22 o 0 1 2 1217.36 1299.07 7.24 o 1 1 2 3245.22 3398.28 15.93 o 2 1 2 288.47 309.70 3.86 o 3 1 2 1160.75 1278.45 10.74 o 4 1 2 1010.69 994.25 11.45 o 5 1 2 6322.88 6285.36 51.29 o 6 1 2 1640.89 1663.78 21.59 o 7 1 2 81.92 98.82 7.84 o 8 1 2 1460.09 1513.97 31.38 o 9 1 2 2742.06 2815.62 56.32 o -9 2 2 1603.35 1595.32 41.17 o -8 2 2 2185.41 2092.38 38.28 o -7 2 2 2619.90 2599.37 35.86 o -6 2 2 3072.30 3047.26 37.20 o -5 2 2 5336.00 5254.93 40.65 o -4 2 2 12223.46 12405.52 66.44 o -3 2 2 16365.43 16346.79 79.86 o -2 2 2 31540.38 31780.72 149.82 o -1 2 2 36706.85 36333.33 204.88 o 0 2 2 30524.20 29714.96 134.43 o 1 2 2 19582.70 19778.33 89.51 o 2 2 2 2943.53 2677.23 17.55 o 3 2 2 6259.95 5938.31 33.60 o 4 2 2 12411.35 12571.96 70.55 o 5 2 2 5091.61 5020.24 50.06 o 6 2 2 3503.68 3499.85 71.91 o 7 2 2 2812.24 2764.14 38.03 o 8 2 2 1782.21 1831.31 32.31 o 9 2 2 1387.58 1412.33 90.01 o -9 3 2 2109.72 2105.26 48.43 o -8 3 2 1865.42 1825.93 40.02 o -7 3 2 1650.47 1585.17 28.01 o -6 3 2 522.26 492.73 13.69 o -5 3 2 308.20 336.17 7.16 o -4 3 2 1174.10 1195.17 12.42 o -3 3 2 764.72 803.90 9.38 o -2 3 2 72.55 49.12 2.87 o -1 3 2 823.12 937.57 11.34 o 0 3 2 116.91 130.16 2.71 o 1 3 2 46.01 80.08 3.58 o 2 3 2 78.75 81.70 2.67 o 3 3 2 158.00 143.10 3.88 o 4 3 2 1703.98 1733.42 16.10 o 5 3 2 1340.79 1313.39 13.62 o 6 3 2 1743.72 1848.36 25.93 o 7 3 2 914.18 902.38 20.65 o 8 3 2 1595.39 1639.78 36.31 o 9 3 2 1878.13 1811.34 56.10 o -9 4 2 1246.56 1212.92 31.95 o -8 4 2 1425.93 1357.57 31.69 o -7 4 2 2602.03 2558.89 42.93 o -6 4 2 1133.28 1156.83 25.08 o -5 4 2 4590.71 4619.12 42.05 o -4 4 2 4097.68 4012.44 33.31 o -3 4 2 6888.28 6847.29 45.34 o -2 4 2 18324.37 18210.65 133.16 o -1 4 2 26312.83 26009.20 183.30 o 0 4 2 13655.46 13588.50 89.06 o 1 4 2 7151.58 6842.01 57.67 o 2 4 2 4210.57 4146.92 27.26 o 3 4 2 3995.31 3798.33 27.14 o 4 4 2 5885.35 5872.38 42.30 o 5 4 2 4916.87 4753.78 43.11 o 6 4 2 2268.29 2355.03 46.18 o 7 4 2 1515.86 1538.00 35.44 o 8 4 2 1312.69 1210.66 30.13 o -8 5 2 472.11 451.51 20.28 o -7 5 2 856.77 855.33 23.69 o -6 5 2 521.92 521.89 22.07 o -5 5 2 91.10 92.13 7.96 o -4 5 2 421.74 432.94 9.84 o -3 5 2 768.24 734.74 8.52 o -2 5 2 464.12 495.32 15.98 o -1 5 2 16.66 13.32 2.78 o 0 5 2 434.95 435.03 6.21 o 1 5 2 14.49 19.55 2.38 o 2 5 2 16.99 13.36 2.28 o 3 5 2 196.23 203.46 4.97 o 4 5 2 1115.16 1105.38 16.09 o 5 5 2 208.94 227.16 10.49 o 6 5 2 1631.05 1624.47 34.74 o 7 5 2 1722.18 1681.14 34.52 o 8 5 2 592.68 584.79 21.35 o -7 6 2 1901.83 1979.71 38.53 o -6 6 2 1004.74 1031.09 24.78 o -5 6 2 2467.12 2428.85 42.26 o -4 6 2 2357.93 2412.21 45.52 o -3 6 2 4480.97 4477.58 81.13 o -2 6 2 10280.26 10268.71 119.16 o -1 6 2 9528.47 9440.79 92.14 o 0 6 2 4097.65 4095.27 30.96 o 1 6 2 2663.62 2639.81 24.16 o 2 6 2 3565.53 3535.53 33.38 o 3 6 2 3096.88 3120.33 32.03 o 4 6 2 2813.42 2841.21 35.90 o 5 6 2 3167.26 3167.15 45.99 o 6 6 2 2151.67 2204.09 54.44 o 7 6 2 1841.97 1914.76 38.25 o -6 7 2 468.54 473.71 17.88 o -5 7 2 32.66 32.51 7.22 o -4 7 2 90.42 95.98 7.40 o -3 7 2 340.03 317.13 53.66 o -2 7 2 769.70 754.32 33.86 o -1 7 2 1.55 2.47 2.12 o 0 7 2 238.73 234.25 6.96 o 1 7 2 88.16 89.51 5.01 o 2 7 2 74.39 79.23 4.54 o 3 7 2 493.96 468.39 19.40 o 4 7 2 276.02 282.17 18.62 o 5 7 2 268.87 280.70 13.58 o 6 7 2 1195.16 1279.51 29.03 o -4 8 2 1378.59 1462.57 68.25 o -3 8 2 2442.81 2551.66 55.20 o -2 8 2 4968.27 5056.87 83.17 o -1 8 2 2976.96 2982.68 42.64 o 0 8 2 1813.33 1856.12 35.73 o 1 8 2 1779.38 1864.64 29.50 o 2 8 2 2141.04 2128.99 32.96 o 3 8 2 1871.12 2030.44 48.22 o 4 8 2 1451.59 1458.62 29.83 o -10 1 3 67.34 64.95 11.15 o -9 1 3 16.14 10.51 6.89 o -8 1 3 50.04 35.48 5.95 o -7 1 3 8.31 7.08 2.79 o -6 1 3 5.95 2.44 1.75 o -5 1 3 29.91 24.97 2.65 o -4 1 3 407.42 447.49 7.19 o -3 1 3 66.42 69.19 2.65 o -2 1 3 1632.58 1784.96 11.64 o -1 1 3 300.92 296.46 3.02 o 0 1 3 7.80 -1.35 0.68 o 1 1 3 22.41 16.69 1.16 o 2 1 3 317.60 319.48 4.55 o 3 1 3 53.03 52.96 3.56 o 4 1 3 81.08 81.03 3.77 o 5 1 3 52.99 50.05 3.64 o 6 1 3 160.68 144.66 7.82 o 7 1 3 0.17 -4.81 2.87 o 8 1 3 14.66 6.63 5.03 o 9 1 3 3.03 4.85 7.17 o -9 2 3 1.26 4.52 6.02 o -8 2 3 7.02 -1.17 4.51 o -7 2 3 99.08 74.75 6.94 o -6 2 3 156.74 153.03 7.64 o -5 2 3 15.78 14.06 3.47 o -4 2 3 1201.20 1278.68 12.10 o -3 2 3 470.94 536.06 5.71 o -2 2 3 221.18 230.24 3.43 o -1 2 3 2269.70 2424.62 15.19 o 0 2 3 3965.49 4109.61 21.38 o 1 2 3 3034.08 3252.88 17.09 o 2 2 3 24.77 16.80 1.24 o 3 2 3 195.11 208.67 3.90 o 4 2 3 1.97 -1.12 1.35 o 5 2 3 404.30 412.54 7.64 o 6 2 3 34.46 36.83 4.38 o 7 2 3 146.73 130.98 8.34 o 8 2 3 12.85 6.66 4.68 o 9 2 3 363.50 400.32 29.91 o -9 3 3 85.13 56.48 10.00 o -8 3 3 82.54 85.02 9.59 o -7 3 3 46.67 65.71 6.98 o -6 3 3 1.20 0.94 2.90 o -5 3 3 96.19 106.56 4.78 o -4 3 3 1037.76 1103.83 11.80 o -3 3 3 1025.50 1062.98 10.84 o -2 3 3 547.75 613.56 9.12 o -1 3 3 40.31 52.24 1.87 o 0 3 3 0.22 -1.46 0.73 o 1 3 3 25.94 13.97 1.08 o 2 3 3 403.27 375.67 4.47 o 3 3 3 274.46 340.61 5.35 o 4 3 3 441.23 436.70 7.74 o 5 3 3 11.17 15.99 2.61 o 6 3 3 519.83 554.52 13.45 o 7 3 3 2.04 2.68 4.01 o 8 3 3 7.44 9.71 5.69 o 9 3 3 35.38 27.35 8.72 o -9 4 3 60.13 68.16 9.91 o -8 4 3 23.11 15.90 6.14 o -7 4 3 142.84 158.84 12.93 o -6 4 3 81.63 68.04 9.71 o -5 4 3 172.28 197.22 7.96 o -4 4 3 234.62 220.15 6.50 o -3 4 3 171.98 223.67 7.31 o -2 4 3 19.87 28.75 4.96 o -1 4 3 175.63 178.98 5.27 o 0 4 3 1524.71 1564.39 15.03 o 1 4 3 465.78 441.82 6.13 o 2 4 3 413.35 481.26 7.21 o 3 4 3 177.78 190.22 6.01 o 4 4 3 0.16 -1.03 1.40 o 5 4 3 297.46 294.80 8.85 o 6 4 3 165.02 175.96 12.00 o 7 4 3 1.71 -6.80 3.69 o 8 4 3 134.53 133.25 12.06 o -8 5 3 5.72 3.23 5.51 o -7 5 3 108.95 128.71 12.33 o -6 5 3 0.17 -0.05 3.66 o -5 5 3 1.30 2.97 3.50 o -4 5 3 205.15 199.10 7.25 o -3 5 3 1284.48 1326.66 12.68 o -2 5 3 380.54 407.80 10.69 o -1 5 3 87.16 79.48 3.80 o 0 5 3 15.38 12.84 1.76 o 1 5 3 74.20 102.77 4.02 o 2 5 3 3.22 5.11 1.44 o 3 5 3 341.60 334.51 6.81 o 4 5 3 316.93 345.27 8.80 o 5 5 3 85.02 80.08 6.96 o 6 5 3 121.92 125.37 11.38 o 7 5 3 0.65 -4.26 4.72 o 8 5 3 167.40 182.69 13.99 o -7 6 3 43.10 36.09 11.13 o -6 6 3 23.80 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