#------------------------------------------------------------------------------ #$Date: 2013-02-22 12:27:16 +0200 (Fri, 22 Feb 2013) $ #$Revision: 74188 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/66/2236666.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_2236666_Fobs loop_ _publ_author_name 'Arderne, Charmaine' 'Holzapfel, Cedric W.' _publ_section_title ; (Acetato-\k^2^O,O')[2'-(di-tert-butylphosphanyl)-1,1'-biphenyl-\k^2^P,C^2^]palladium(II) ; _journal_coeditor_code TK5150 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1308 _journal_volume 68 _journal_year 2012 _space_group_IT_number 19 _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 9.8000 _cell_length_b 14.2390 _cell_length_c 14.7770 _exptl_crystal_F_000 952.00 _reflns_d_resolution_high 0.7464 _[local]_cod_data_source_file tk5150Isup3.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ; mo_11cch10_0m in P212121 #19 ; _shelx_refln_list_code 4 _shelx_f_calc_maximum 248.58 _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, z+1/2' 'x+1/2, -y+1/2, -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 19173.81 18740.84 255.99 o 4 0 0 16940.29 16896.11 237.43 o 6 0 0 4765.73 4719.77 80.08 o 8 0 0 2820.64 2810.94 63.80 o 10 0 0 1530.26 1460.38 43.17 o 12 0 0 41.97 42.13 13.91 o 1 1 0 24273.12 24690.09 273.87 o 2 1 0 1476.18 1556.76 18.84 o 3 1 0 24015.83 24121.65 234.05 o 4 1 0 175.34 216.25 9.08 o 5 1 0 49.95 46.97 5.29 o 6 1 0 1929.18 2017.45 30.21 o 7 1 0 5763.13 5690.86 68.22 o 8 1 0 3130.93 2942.07 43.27 o 9 1 0 90.17 88.69 9.61 o 10 1 0 67.69 64.97 9.27 o 11 1 0 1215.14 1178.50 28.61 o 12 1 0 400.55 410.15 17.65 o 13 1 0 2362.36 2447.00 67.34 o 0 2 0 61789.79 59422.01 808.29 o 1 2 0 611.14 627.10 7.10 o 2 2 0 11052.81 11460.09 101.78 o 3 2 0 358.80 373.80 9.96 o 4 2 0 1796.81 1672.78 23.49 o 5 2 0 2173.01 2065.53 33.23 o 6 2 0 16966.47 17121.64 174.60 o 7 2 0 385.15 366.86 13.33 o 8 2 0 1548.24 1476.57 28.06 o 9 2 0 760.18 795.96 25.38 o 10 2 0 3001.16 2958.36 41.41 o 11 2 0 1730.85 1759.96 33.63 o 12 2 0 282.97 262.18 15.76 o 13 2 0 1.90 -5.72 10.76 o 1 3 0 6897.96 7120.72 57.91 o 2 3 0 15550.54 15353.37 135.44 o 3 3 0 11793.80 11873.66 97.54 o 4 3 0 3.37 7.02 2.78 o 5 3 0 100.29 104.59 6.78 o 6 3 0 8463.34 8539.36 93.54 o 7 3 0 8453.34 8233.46 92.93 o 8 3 0 7600.47 7461.23 87.74 o 9 3 0 600.87 607.45 18.52 o 10 3 0 353.69 372.44 13.79 o 11 3 0 362.46 339.09 14.04 o 12 3 0 466.02 522.88 19.31 o 0 4 0 6289.11 6436.69 64.07 o 2 4 0 1403.71 1524.78 13.61 o 3 4 0 2922.71 3031.45 28.95 o 4 4 0 4209.97 3983.41 37.76 o 5 4 0 8518.17 8358.05 80.17 o 6 4 0 3309.82 3384.73 35.51 o 7 4 0 969.91 949.06 18.10 o 8 4 0 235.73 242.84 10.88 o 9 4 0 1044.21 1093.60 25.03 o 10 4 0 1720.24 1693.19 27.93 o 11 4 0 3468.16 3471.11 45.81 o 12 4 0 786.23 794.16 47.52 o 1 5 0 1051.57 1182.87 11.38 o 2 5 0 1216.37 1019.95 10.85 o 3 5 0 1420.77 1454.63 15.62 o 4 5 0 3637.27 3563.76 34.83 o 5 5 0 1566.92 1705.73 20.90 o 6 5 0 1703.95 1744.10 22.24 o 7 5 0 4592.82 4517.97 63.67 o 8 5 0 13877.67 13888.75 132.64 o 9 5 0 1487.56 1489.18 29.66 o 10 5 0 1176.75 1152.73 22.84 o 11 5 0 28.30 31.10 8.77 o 12 5 0 1746.83 1792.90 47.03 o 0 6 0 5482.55 5602.12 51.69 o 1 6 0 19723.15 20256.29 119.16 o 2 6 0 2670.68 2934.84 23.37 o 3 6 0 11.99 14.54 2.36 o 4 6 0 1858.34 1890.50 19.15 o 5 6 0 13988.49 13975.16 118.04 o 6 6 0 131.21 164.65 7.38 o 7 6 0 585.16 583.25 14.46 o 8 6 0 236.82 246.54 12.49 o 9 6 0 2445.66 2495.97 43.67 o 10 6 0 1295.54 1258.67 30.41 o 11 6 0 1201.73 1151.34 30.55 o 12 6 0 95.30 90.66 14.89 o 1 7 0 17.24 20.95 1.91 o 2 7 0 24942.65 25003.58 147.25 o 3 7 0 72.38 77.56 3.90 o 4 7 0 6433.76 6539.30 61.28 o 5 7 0 39.48 41.03 4.15 o 6 7 0 2102.66 2110.71 24.85 o 7 7 0 112.90 108.40 8.32 o 8 7 0 4685.15 4800.62 66.71 o 9 7 0 568.55 567.97 19.87 o 10 7 0 46.08 32.26 11.02 o 11 7 0 11.18 17.40 8.60 o 12 7 0 1513.90 1513.19 43.80 o 0 8 0 6470.61 7027.22 65.30 o 1 8 0 25579.92 26015.59 150.52 o 2 8 0 300.03 328.73 5.05 o 3 8 0 128.02 156.51 8.98 o 4 8 0 81.04 116.78 7.09 o 5 8 0 4353.17 4122.35 43.75 o 6 8 0 1817.06 1909.73 27.62 o 7 8 0 410.91 395.69 14.97 o 8 8 0 7.98 9.79 7.50 o 9 8 0 1197.02 1164.77 28.79 o 10 8 0 87.70 99.74 17.54 o 11 8 0 2185.15 2246.16 45.41 o 1 9 0 3793.54 3920.88 28.79 o 2 9 0 20051.24 20540.40 134.53 o 3 9 0 1385.77 1330.37 17.40 o 4 9 0 5945.41 5903.11 71.71 o 5 9 0 317.40 254.96 9.07 o 6 9 0 435.33 403.90 14.71 o 7 9 0 1892.54 1910.84 34.96 o 8 9 0 1288.11 1257.36 28.76 o 9 9 0 135.39 136.83 12.32 o 10 9 0 273.29 253.85 16.87 o 11 9 0 192.27 211.82 19.35 o 0 10 0 9671.47 9757.88 101.89 o 1 10 0 7096.50 7368.11 56.32 o 2 10 0 415.93 431.05 9.94 o 3 10 0 95.63 79.51 5.85 o 4 10 0 3779.90 3883.47 46.08 o 5 10 0 2999.68 3095.78 40.40 o 6 10 0 2846.97 2907.07 40.06 o 7 10 0 99.39 88.84 8.43 o 8 10 0 1697.77 1685.32 34.81 o 9 10 0 1191.67 1107.61 30.58 o 10 10 0 1323.24 1369.76 37.72 o 11 10 0 664.22 684.10 29.30 o 1 11 0 387.44 444.02 11.81 o 2 11 0 3100.33 3116.30 33.18 o 3 11 0 1406.11 1446.06 30.28 o 4 11 0 999.68 1013.68 19.13 o 5 11 0 131.09 106.05 8.22 o 6 11 0 1111.18 1161.71 23.08 o 7 11 0 5105.95 5083.30 62.42 o 8 11 0 997.41 1060.95 27.50 o 9 11 0 1617.80 1699.43 36.92 o 10 11 0 3.25 4.13 8.03 o 0 12 0 3980.88 4000.59 57.91 o 1 12 0 18.70 23.13 5.39 o 2 12 0 20.81 27.48 3.91 o 3 12 0 948.49 985.78 19.67 o 4 12 0 1620.89 1631.91 28.24 o 5 12 0 1138.65 1162.45 21.81 o 6 12 0 4284.63 4220.28 53.32 o 7 12 0 27.31 18.20 6.10 o 8 12 0 720.32 706.30 22.75 o 9 12 0 790.70 795.93 28.50 o 10 12 0 2441.35 2530.09 73.88 o 1 13 0 2394.61 2404.05 38.45 o 2 13 0 15.21 18.62 5.84 o 3 13 0 3489.23 3498.28 46.61 o 4 13 0 0.05 -4.39 4.39 o 5 13 0 78.14 76.30 8.15 o 6 13 0 237.61 236.25 11.71 o 7 13 0 2913.04 2937.59 49.27 o 8 13 0 384.21 355.57 31.57 o 9 13 0 1436.20 1441.41 40.56 o 0 14 0 4639.60 4731.59 130.65 o 1 14 0 210.71 206.11 18.75 o 2 14 0 163.58 179.70 11.70 o 3 14 0 1415.54 1374.81 24.11 o 4 14 0 1691.70 1678.62 29.55 o 5 14 0 4.31 3.85 6.34 o 6 14 0 2923.29 2918.83 46.27 o 7 14 0 281.11 296.93 15.92 o 8 14 0 157.55 168.32 16.16 o 1 15 0 2057.75 2023.03 54.18 o 2 15 0 61.52 68.38 18.93 o 3 15 0 5333.21 5272.06 98.25 o 4 15 0 887.09 832.50 19.39 o 5 15 0 616.74 623.18 18.38 o 6 15 0 50.69 41.41 7.75 o 7 15 0 1328.26 1432.42 31.67 o 8 15 0 239.41 260.05 18.95 o 0 16 0 5886.38 5992.33 163.01 o 1 16 0 796.05 747.80 43.65 o 2 16 0 1531.57 1578.21 68.99 o 3 16 0 570.11 549.79 35.41 o 4 16 0 405.17 375.67 23.64 o 5 16 0 1496.60 1414.74 31.83 o 6 16 0 1355.61 1369.99 29.55 o 7 16 0 9.44 4.13 7.17 o 1 17 0 871.72 952.75 38.85 o 2 17 0 2119.89 2070.30 83.03 o 3 17 0 2218.71 2343.21 89.75 o 4 17 0 12.04 1.22 9.65 o 5 17 0 85.96 98.43 16.40 o 0 18 0 1867.32 1847.46 79.37 o 1 18 0 387.54 414.55 37.85 o 2 18 0 865.07 861.45 53.73 o 3 18 0 496.69 466.44 40.91 o 4 18 0 718.08 770.49 51.28 o 1 19 0 26.38 11.60 17.09 o 1 0 1 43162.69 43114.76 416.82 o 2 0 1 7456.96 7521.01 66.50 o 3 0 1 7100.94 7434.97 67.35 o 4 0 1 2238.44 2135.89 27.92 o 5 0 1 11841.52 11690.51 121.03 o 6 0 1 1813.60 1796.10 27.99 o 7 0 1 2026.00 2084.31 32.73 o 8 0 1 2520.52 2535.47 35.60 o 9 0 1 237.56 215.98 12.65 o 10 0 1 115.47 108.02 11.54 o 11 0 1 64.92 64.12 8.99 o 12 0 1 1028.96 1099.44 29.15 o 13 0 1 269.88 260.44 25.86 o -13 1 1 147.50 145.19 21.72 o -12 1 1 1188.75 1245.22 31.12 o -11 1 1 443.50 469.21 18.45 o -10 1 1 175.90 166.23 11.57 o -9 1 1 543.65 546.74 15.04 o -8 1 1 1617.09 1638.31 25.69 o -7 1 1 2875.17 2831.59 39.91 o -6 1 1 591.94 588.95 14.64 o -5 1 1 3803.58 3690.05 51.79 o -4 1 1 11900.34 11866.11 138.63 o -3 1 1 483.48 513.81 9.72 o -2 1 1 11844.51 11808.38 91.50 o -1 1 1 7886.00 8205.04 87.68 o 0 1 1 1868.21 1994.92 30.75 o 1 1 1 7826.46 7980.31 97.48 o 2 1 1 11185.20 11321.39 108.28 o 3 1 1 475.89 503.52 11.28 o 4 1 1 11730.61 11817.73 120.27 o 5 1 1 3839.04 3734.28 45.25 o 6 1 1 542.44 508.18 13.88 o 7 1 1 2766.48 2719.53 54.54 o 8 1 1 1631.19 1637.13 29.83 o 9 1 1 547.59 538.26 17.49 o 10 1 1 168.41 179.03 11.89 o 11 1 1 369.94 382.31 16.36 o 12 1 1 1212.59 1178.98 28.31 o 13 1 1 145.55 164.42 22.23 o -13 2 1 244.38 267.83 29.34 o -12 2 1 1488.07 1488.49 34.48 o -11 2 1 832.14 870.28 25.10 o -10 2 1 1590.92 1620.04 28.40 o -9 2 1 1283.13 1237.22 23.39 o -8 2 1 4726.54 4666.27 62.46 o -7 2 1 4724.25 4704.12 58.43 o -6 2 1 1822.40 1888.38 28.99 o -5 2 1 7985.05 7945.94 87.43 o -4 2 1 3777.93 3660.55 38.34 o -3 2 1 1687.09 1772.55 19.40 o -2 2 1 6079.85 5904.60 53.05 o -1 2 1 7899.15 8069.21 61.17 o 0 2 1 32.60 54.67 4.49 o 1 2 1 7968.01 8102.76 73.06 o 2 2 1 6176.68 5884.40 64.45 o 3 2 1 1500.21 1583.57 19.17 o 4 2 1 3874.90 3847.57 38.11 o 5 2 1 8247.46 8367.02 77.16 o 6 2 1 1859.34 1893.17 24.73 o 7 2 1 4645.60 4628.03 50.56 o 8 2 1 4457.62 4327.54 58.68 o 9 2 1 1371.59 1372.45 26.12 o 10 2 1 1590.56 1620.79 30.48 o 11 2 1 902.46 941.70 23.83 o 12 2 1 1541.68 1531.89 32.54 o 13 2 1 265.59 295.62 23.46 o -12 3 1 1428.60 1471.83 36.29 o -11 3 1 712.69 742.86 22.94 o -10 3 1 515.42 518.56 16.11 o -9 3 1 143.71 142.67 9.52 o -8 3 1 2386.34 2315.00 32.08 o -7 3 1 10667.36 10520.48 114.60 o -6 3 1 3355.91 3295.86 43.30 o -5 3 1 4047.56 3984.06 46.43 o -4 3 1 3214.38 3246.87 34.63 o -3 3 1 2966.34 2869.15 29.72 o -2 3 1 12400.32 12692.82 88.10 o -1 3 1 19965.84 21047.82 126.72 o 0 3 1 3521.00 3545.92 27.45 o 1 3 1 18972.07 19960.51 182.86 o 2 3 1 12403.99 12583.25 96.48 o 3 3 1 2964.66 2890.69 25.61 o 4 3 1 3277.97 3296.26 34.46 o 5 3 1 3775.71 3742.57 33.49 o 6 3 1 3356.56 3347.58 31.17 o 7 3 1 10696.36 10554.46 101.77 o 8 3 1 2244.72 2141.41 35.93 o 9 3 1 134.56 137.98 10.17 o 10 3 1 521.39 521.12 17.25 o 11 3 1 738.52 731.28 21.27 o 12 3 1 1419.91 1465.28 32.03 o -12 4 1 1224.17 1299.63 52.37 o -11 4 1 1777.15 1809.16 42.25 o -10 4 1 2469.39 2484.10 37.24 o -9 4 1 1717.70 1733.61 28.57 o -8 4 1 2353.30 2372.42 29.92 o -7 4 1 539.65 535.22 13.91 o -6 4 1 1835.28 1775.71 24.42 o -5 4 1 897.19 823.93 14.48 o -4 4 1 5780.37 5720.26 46.96 o -3 4 1 3470.74 3493.85 31.38 o -2 4 1 3677.39 3803.01 27.21 o -1 4 1 6113.53 6357.76 40.58 o 0 4 1 23364.87 23908.49 145.02 o 1 4 1 5743.72 5954.57 58.40 o 2 4 1 3445.80 3577.87 31.14 o 3 4 1 3869.05 3870.93 29.98 o 4 4 1 5653.22 5590.79 49.49 o 5 4 1 882.53 842.82 11.17 o 6 4 1 1724.28 1697.42 21.53 o 7 4 1 594.10 594.68 14.43 o 8 4 1 2252.06 2272.40 34.66 o 9 4 1 1758.08 1771.34 30.69 o 10 4 1 2499.19 2447.76 39.33 o 11 4 1 1736.74 1781.10 33.97 o 12 4 1 1285.13 1333.15 34.38 o -12 5 1 320.11 333.41 22.98 o -11 5 1 407.66 416.71 20.67 o -10 5 1 854.16 828.36 28.34 o -9 5 1 1917.83 1936.06 30.72 o -8 5 1 1038.57 1028.59 18.15 o -7 5 1 5758.56 5900.33 62.61 o -6 5 1 7155.87 7287.17 67.44 o -5 5 1 1327.43 1328.61 17.98 o -4 5 1 3187.51 3136.86 31.76 o -3 5 1 1756.30 1599.15 16.01 o -2 5 1 4447.33 4801.27 39.35 o -1 5 1 12161.64 12649.34 75.03 o 0 5 1 3838.65 3783.21 26.68 o 1 5 1 11935.95 12392.92 99.79 o 2 5 1 4498.09 4836.08 40.12 o 3 5 1 1545.24 1375.74 14.47 o 4 5 1 3250.09 3235.76 27.57 o 5 5 1 1393.36 1390.40 17.21 o 6 5 1 7333.19 7413.49 69.47 o 7 5 1 5769.17 5843.53 59.07 o 8 5 1 943.50 901.57 20.38 o 9 5 1 1964.00 1948.90 32.66 o 10 5 1 903.94 894.10 22.24 o 11 5 1 435.21 415.39 19.30 o 12 5 1 336.74 334.45 23.28 o -12 6 1 183.30 172.57 18.03 o -11 6 1 459.23 454.00 19.69 o -10 6 1 851.00 838.54 27.43 o -9 6 1 3035.34 3064.65 56.40 o -8 6 1 996.20 959.11 19.74 o -7 6 1 1655.18 1676.45 23.90 o -6 6 1 6612.06 6623.36 62.31 o -5 6 1 799.70 798.22 21.06 o -4 6 1 7207.52 7482.39 61.53 o -3 6 1 1131.02 1047.22 11.40 o -2 6 1 1183.02 1158.40 14.59 o -1 6 1 85.31 67.66 2.23 o 0 6 1 14353.52 14389.39 93.31 o 1 6 1 87.08 61.34 3.40 o 2 6 1 1112.34 1086.09 12.55 o 3 6 1 1206.28 1124.17 13.08 o 4 6 1 7282.15 7625.02 58.21 o 5 6 1 784.90 826.90 14.15 o 6 6 1 6639.26 6691.30 64.27 o 7 6 1 1859.12 1920.76 25.85 o 8 6 1 958.00 940.44 20.70 o 9 6 1 3174.69 3310.28 45.85 o 10 6 1 801.68 803.20 24.31 o 11 6 1 424.63 422.14 19.28 o 12 6 1 164.47 170.62 17.56 o -12 7 1 78.46 63.53 14.53 o -11 7 1 82.61 95.44 11.73 o -10 7 1 1007.48 1002.64 27.77 o -9 7 1 364.67 396.65 18.90 o -8 7 1 260.21 277.95 13.67 o -7 7 1 4919.02 4861.68 61.99 o -6 7 1 2593.90 2618.16 31.13 o -5 7 1 1317.21 1252.53 16.32 o -4 7 1 3917.17 3888.27 33.13 o -3 7 1 8591.41 8488.34 62.91 o -2 7 1 943.42 994.17 11.87 o -1 7 1 7560.88 7643.46 45.23 o 0 7 1 6939.27 6972.22 47.77 o 1 7 1 7601.33 7665.85 55.67 o 2 7 1 968.20 1006.49 11.31 o 3 7 1 8384.24 8262.66 73.12 o 4 7 1 3941.63 3859.19 35.23 o 5 7 1 1290.49 1219.92 16.71 o 6 7 1 2707.62 2700.35 31.89 o 7 7 1 4850.75 4841.33 57.17 o 8 7 1 237.16 280.41 14.22 o 9 7 1 292.11 295.61 15.81 o 10 7 1 1042.15 1031.88 33.47 o 11 7 1 100.94 111.50 12.56 o 12 7 1 73.33 74.23 14.23 o -11 8 1 594.23 607.74 23.09 o -10 8 1 281.27 266.94 16.64 o -9 8 1 131.81 135.72 12.12 o -8 8 1 373.86 369.13 15.18 o -7 8 1 1449.50 1472.68 28.95 o -6 8 1 6180.24 6046.92 65.93 o -5 8 1 348.73 332.57 9.62 o -4 8 1 2673.99 2694.09 31.04 o -3 8 1 7259.68 7359.17 58.75 o -2 8 1 1406.77 1339.94 12.51 o -1 8 1 2548.64 2531.19 18.50 o 0 8 1 11820.33 11751.30 78.13 o 1 8 1 2478.19 2428.29 21.81 o 2 8 1 1452.86 1397.23 15.51 o 3 8 1 7504.34 7468.24 66.05 o 4 8 1 2796.29 2813.12 34.44 o 5 8 1 394.09 361.44 11.10 o 6 8 1 6366.56 6198.46 67.63 o 7 8 1 1631.36 1678.63 27.29 o 8 8 1 337.12 321.03 17.63 o 9 8 1 142.59 159.66 16.91 o 10 8 1 290.27 253.37 19.63 o 11 8 1 607.76 617.68 23.15 o -11 9 1 115.55 129.60 16.38 o -10 9 1 1375.43 1350.79 33.12 o -9 9 1 528.63 506.31 19.52 o -8 9 1 438.26 464.83 15.63 o -7 9 1 1515.17 1479.36 36.33 o -6 9 1 2028.22 1994.84 25.66 o -5 9 1 1828.53 1823.30 23.25 o -4 9 1 1397.57 1441.78 19.05 o -3 9 1 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