#------------------------------------------------------------------------------ #$Date: 2016-04-03 05:02:24 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181214 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/93/2229347.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_2229347_Fobs loop_ _publ_author_name 'Li, Liuzhong' 'White, Peter S.' 'Hao, Aiyou' _publ_section_title ; Acetonitrile[2-({bis[2,4,6-tris(trifluoridomethyl)phenyl]phosphanyloxy}methyl)pyridine]methylpalladium(II) hexafluoroantimonate dichloromethane hemisolvate ; _journal_coeditor_code CV5046 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m366 _journal_volume 67 _journal_year 2011 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 78.557 _cell_angle_beta 82.007 _cell_angle_gamma 79.526 _cell_length_a 8.6993 _cell_length_b 11.8120 _cell_length_c 18.1494 _exptl_crystal_F_000 1098.00 _reflns_d_resolution_high 0.8219 _cod_data_source_file cv5046Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' x0912028 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 272.85 _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' 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o 10 1 0 98.61 151.03 41.95 o -9 2 0 76.91 63.77 27.69 o -8 2 0 6348.08 5892.41 178.40 o -7 2 0 3085.81 2758.16 89.30 o -6 2 0 1556.19 1432.44 58.13 o -5 2 0 27.91 45.55 14.55 o -4 2 0 7639.00 6888.95 183.85 o -3 2 0 12.27 55.99 23.88 o -2 2 0 12559.42 13006.38 310.60 o -1 2 0 197.26 372.66 12.59 o 0 2 0 34184.07 37775.76 1033.83 o 1 2 0 4702.49 5600.88 145.92 o 2 2 0 21122.15 24141.80 531.06 o 3 2 0 10185.43 10140.53 230.47 o 4 2 0 35539.48 36946.24 1673.96 o 5 2 0 7956.32 7854.60 387.65 o 6 2 0 13350.11 12785.86 619.24 o 7 2 0 136.04 147.36 22.21 o 8 2 0 220.98 240.60 16.59 o 9 2 0 3.98 41.40 17.14 o 10 2 0 1775.76 1926.52 111.60 o -9 3 0 855.83 954.87 64.61 o -8 3 0 25.03 41.48 24.30 o -7 3 0 57.23 79.72 23.13 o -6 3 0 5990.28 5530.82 137.17 o -5 3 0 5.12 13.77 12.81 o -4 3 0 3448.39 3292.42 97.02 o -3 3 0 7129.02 7983.08 207.62 o -2 3 0 9578.16 9990.77 208.05 o -1 3 0 259.48 200.25 11.37 o 0 3 0 7768.11 9424.74 240.83 o 1 3 0 8376.28 8917.84 230.46 o 2 3 0 9217.06 9575.14 216.08 o 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12874.16 393.34 o -3 5 0 3885.00 3740.92 99.00 o -2 5 0 2146.19 1758.90 63.33 o -1 5 0 20117.82 21024.87 405.97 o 0 5 0 8194.53 7674.04 154.46 o 1 5 0 7062.42 7720.54 174.54 o 2 5 0 14653.90 16319.09 355.60 o 3 5 0 593.25 578.72 25.53 o 4 5 0 18883.20 19470.35 536.78 o 5 5 0 594.55 611.66 89.78 o 6 5 0 748.73 574.05 99.43 o 7 5 0 454.42 379.96 25.55 o 8 5 0 3701.46 3537.82 120.67 o 9 5 0 426.19 414.50 40.28 o -8 6 0 549.69 593.14 56.54 o -7 6 0 5.56 -1.78 19.14 o -6 6 0 96.83 81.01 15.12 o -5 6 0 7684.80 7414.64 142.10 o -4 6 0 6221.08 6426.49 336.47 o -3 6 0 17.78 29.97 24.75 o -2 6 0 11083.75 11750.17 341.32 o -1 6 0 3171.33 3259.76 106.79 o 0 6 0 176.87 239.70 13.71 o 1 6 0 2309.15 2760.94 82.50 o 2 6 0 24900.36 27060.98 586.76 o 3 6 0 649.63 584.69 27.26 o 4 6 0 1547.34 1569.05 50.67 o 5 6 0 3310.43 3442.61 317.17 o 6 6 0 5556.75 5581.82 149.00 o 7 6 0 901.52 931.76 45.66 o 8 6 0 111.93 88.17 21.02 o 9 6 0 8.18 43.10 16.24 o -7 7 0 2429.29 2605.21 98.26 o -6 7 0 95.40 70.07 21.41 o 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67.79 o -4 9 0 1094.37 990.56 42.37 o -3 9 0 1143.89 1099.70 48.87 o -2 9 0 1269.84 1189.68 55.06 o -1 9 0 1207.84 1092.76 53.53 o 0 9 0 4619.88 4471.00 140.49 o 1 9 0 198.84 243.48 22.20 o 2 9 0 2270.97 2318.45 79.49 o 3 9 0 1325.48 1320.12 73.91 o 4 9 0 2391.81 2281.75 63.78 o 5 9 0 6.85 37.33 22.26 o 6 9 0 2331.28 2095.94 91.28 o 7 9 0 1325.44 1333.17 63.78 o 8 9 0 943.08 1034.74 49.38 o 9 9 0 266.82 276.06 36.08 o -6 10 0 1040.95 1075.70 68.80 o -5 10 0 677.77 719.78 45.99 o -4 10 0 151.02 164.09 23.45 o -3 10 0 2195.85 2234.70 76.17 o -2 10 0 3061.23 3024.15 95.00 o -1 10 0 499.84 527.63 54.94 o 0 10 0 1624.98 1545.79 63.97 o 1 10 0 7188.21 6848.86 180.39 o 2 10 0 1334.88 1229.29 58.49 o 3 10 0 6.13 25.12 16.05 o 4 10 0 1299.98 1286.57 52.59 o 5 10 0 2772.56 2671.48 107.31 o 6 10 0 619.61 546.86 77.61 o 7 10 0 193.12 183.42 25.33 o 8 10 0 843.01 799.03 35.54 o -5 11 0 1013.58 1050.79 46.50 o -4 11 0 24.61 67.35 21.74 o -3 11 0 147.09 154.05 22.70 o -2 11 0 43.19 57.16 19.80 o -1 11 0 2979.36 2919.75 92.27 o 0 11 0 2619.55 2654.15 87.34 o 1 11 0 447.27 428.29 36.08 o 2 11 0 444.29 561.18 46.12 o 3 11 0 2039.47 1950.28 57.20 o 4 11 0 220.09 199.33 23.50 o 5 11 0 251.15 230.50 27.76 o 6 11 0 2154.31 2042.65 109.92 o 7 11 0 629.22 565.34 32.90 o -3 12 0 2132.97 2288.00 68.21 o -2 12 0 604.52 639.75 48.54 o -1 12 0 72.50 72.17 19.76 o 0 12 0 142.78 155.08 30.82 o 1 12 0 2217.95 2333.52 77.81 o 2 12 0 164.42 159.82 21.92 o 3 12 0 923.74 933.72 67.87 o 4 12 0 1865.92 1816.14 56.90 o 5 12 0 2464.52 2436.61 65.06 o 6 12 0 529.85 511.00 41.95 o -2 13 0 266.12 198.76 48.67 o -1 13 0 657.34 633.88 56.08 o 0 13 0 95.88 97.41 18.02 o 1 13 0 299.78 295.70 19.19 o 2 13 0 517.22 584.19 25.68 o 3 13 0 2877.23 2778.73 65.61 o 4 13 0 372.23 452.93 36.15 o 5 13 0 1128.09 1174.80 42.72 o 1 14 0 930.52 987.38 35.20 o 2 14 0 122.42 123.65 13.96 o -4 -13 1 1598.35 1481.74 50.80 o -3 -13 1 362.40 387.09 26.44 o -2 -13 1 3426.34 3660.79 89.38 o -1 -13 1 87.05 59.69 11.61 o 0 -13 1 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2727.92 90.63 o -1 -10 1 544.21 546.77 40.40 o 0 -10 1 14.89 40.32 21.37 o 1 -10 1 118.12 123.79 24.84 o 2 -10 1 3578.55 3712.11 109.97 o 3 -10 1 419.07 557.94 38.86 o 4 -10 1 6.45 11.75 22.15 o 5 -10 1 77.04 94.76 23.71 o -8 -9 1 1879.60 1890.17 69.32 o -7 -9 1 81.37 83.80 25.17 o -6 -9 1 841.42 845.38 86.42 o -5 -9 1 566.03 548.81 51.47 o -4 -9 1 3119.62 2919.81 105.26 o -3 -9 1 50.77 68.44 23.03 o -2 -9 1 369.00 344.33 50.50 o -1 -9 1 13.78 14.25 33.14 o 0 -9 1 4631.96 4335.79 147.73 o 1 -9 1 722.80 662.65 42.68 o 2 -9 1 76.59 113.27 24.03 o 3 -9 1 14.22 30.25 18.42 o 4 -9 1 3025.22 2910.46 113.70 o 5 -9 1 67.74 68.16 20.40 o 6 -9 1 1822.90 2061.76 79.27 o -9 -8 1 171.96 205.57 35.24 o -8 -8 1 79.23 78.65 22.34 o -7 -8 1 47.30 16.95 26.43 o -6 -8 1 6932.13 6588.21 177.92 o -5 -8 1 4.60 26.80 20.89 o -4 -8 1 124.48 92.59 20.23 o -3 -8 1 1812.85 1637.16 46.86 o -2 -8 1 7259.49 7284.87 171.86 o -1 -8 1 185.94 219.88 24.14 o 0 -8 1 2745.23 2718.25 74.54 o 1 -8 1 899.50 952.63 42.31 o 2 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1381.52 39.18 o 0 -6 1 16142.26 16602.07 372.03 o 1 -6 1 1253.70 1418.00 55.16 o 2 -6 1 6164.29 6884.55 267.25 o 3 -6 1 3133.67 3577.54 128.82 o 4 -6 1 9696.48 9672.88 475.76 o 5 -6 1 1025.00 1044.65 37.00 o 6 -6 1 2765.40 2650.29 64.07 o 7 -6 1 32.27 43.68 25.80 o 8 -6 1 1844.03 2160.14 84.19 o -9 -5 1 1503.26 1639.12 106.14 o -8 -5 1 2355.02 2063.11 106.98 o -7 -5 1 453.82 467.47 27.15 o -6 -5 1 26.18 58.92 25.17 o -5 -5 1 6477.77 6756.00 205.72 o -4 -5 1 6151.18 6824.08 202.57 o -3 -5 1 38.04 87.79 13.52 o -2 -5 1 2587.01 2898.79 72.97 o -1 -5 1 1597.28 1962.15 69.72 o 0 -5 1 22419.61 24702.41 617.45 o 1 -5 1 6679.22 7420.15 170.95 o 2 -5 1 17625.74 20251.04 570.99 o 3 -5 1 3634.08 3741.83 147.26 o 4 -5 1 1349.41 1513.69 115.79 o 5 -5 1 93.66 63.10 30.19 o 6 -5 1 2994.06 2909.71 68.31 o 7 -5 1 4.88 7.48 15.67 o 8 -5 1 50.49 35.18 23.64 o -9 -4 1 1037.93 978.62 77.61 o -8 -4 1 669.22 761.04 56.22 o -7 -4 1 1714.47 1605.72 54.24 o -6 -4 1 1423.00 1625.35 82.73 o -5 -4 1 2.26 301.23 49.51 o -4 -4 1 14070.25 15113.03 334.83 o -3 -4 1 10500.74 11091.22 246.07 o -2 -4 1 153.74 256.80 15.48 o -1 -4 1 1481.55 1404.23 46.39 o 0 -4 1 5830.23 6527.62 129.75 o 1 -4 1 3060.58 2952.76 60.06 o 2 -4 1 122.43 85.59 7.46 o 3 -4 1 442.76 401.19 18.34 o 4 -4 1 16496.29 16734.39 423.84 o 5 -4 1 307.00 323.71 29.67 o 6 -4 1 1520.26 1446.75 44.15 o 7 -4 1 810.00 716.24 53.99 o 8 -4 1 1861.06 1901.86 61.42 o 9 -4 1 50.77 37.61 19.34 o -10 -3 1 548.12 745.42 85.59 o -9 -3 1 742.10 632.66 51.18 o -8 -3 1 2219.29 1957.19 56.07 o -7 -3 1 59.33 73.05 13.72 o -6 -3 1 1709.96 1693.26 122.51 o -5 -3 1 12071.95 12829.01 424.15 o -4 -3 1 13583.53 13822.97 275.35 o -3 -3 1 446.23 624.71 21.27 o -2 -3 1 14233.30 14725.30 287.66 o -1 -3 1 273.94 261.46 19.30 o 0 -3 1 5047.60 4972.37 187.95 o 1 -3 1 16352.59 16834.37 298.43 o 2 -3 1 7620.87 7778.66 162.77 o 3 -3 1 1026.18 1188.08 34.41 o 4 -3 1 901.34 904.89 37.21 o 5 -3 1 2382.21 2319.00 75.84 o 6 -3 1 1341.18 1402.72 48.82 o 7 -3 1 364.41 353.46 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