#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2203319.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_2203319_Fobs loop_ _publ_author_name 'Cheshkov, Dmitry A.' 'Belyaev, Boris A.' 'Belov, Andrey P.' 'Rybakov, Victor B.' _publ_section_title ; Chloro(1-methoxymethyl-\p-allyl)(pyridine-\kN)palladium(II) ; _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m300 _journal_page_last m301 _journal_volume 60 _journal_year 2004 _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 90.380 _cell_angle_gamma 90.000 _cell_length_a 8.6268 _cell_length_b 13.1146 _cell_length_c 10.2992 _exptl_crystal_F_000 608.00 _reflns_d_resolution_high 0.7578 _[local]_cod_data_source_file na6284Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' dche2 in P 21' _shelx_refln_list_code 4 _shelx_f_calc_maximum 262.74 _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 12689.09 16821.40 685.64 o 4 0 0 9326.44 11560.96 109.98 o 6 0 0 624.57 680.70 32.32 o 8 0 0 479.63 459.80 32.65 o 10 0 0 999.24 1017.66 38.59 o 1 1 0 1251.49 1544.58 123.10 o 2 1 0 7778.46 9639.42 972.02 o 3 1 0 12059.75 14930.99 1270.96 o 4 1 0 34.84 37.75 7.48 o 5 1 0 12792.33 14814.30 552.93 o 6 1 0 60.09 60.92 10.18 o 7 1 0 6324.58 6949.38 93.71 o 8 1 0 267.57 278.57 19.81 o 9 1 0 2549.47 2554.39 67.17 o 10 1 0 38.07 23.50 24.91 o 11 1 0 251.46 233.32 25.88 o 0 2 0 15262.17 14129.64 236.44 o 1 2 0 1568.42 1752.86 121.48 o 2 2 0 69032.21 73945.73 5359.00 o 3 2 0 188.78 190.13 17.91 o 4 2 0 8722.25 10441.69 623.18 o 5 2 0 291.83 389.59 37.19 o 6 2 0 76.93 136.93 34.40 o 7 2 0 0.28 -0.72 21.98 o 8 2 0 399.59 395.05 22.30 o 9 2 0 14.02 18.71 18.87 o 10 2 0 674.20 674.16 45.62 o 11 2 0 89.83 49.35 21.49 o 1 3 0 1806.33 1797.01 68.88 o 2 3 0 202.62 210.29 18.64 o 3 3 0 9089.94 9884.21 722.61 o 4 3 0 5238.05 6268.60 393.97 o 5 3 0 10327.00 11217.58 412.25 o 6 3 0 1744.39 1864.56 72.97 o 7 3 0 7290.81 7714.93 244.84 o 8 3 0 618.90 668.91 57.40 o 9 3 0 1254.51 1268.18 39.05 o 10 3 0 51.67 80.63 16.95 o 11 3 0 288.42 289.84 35.03 o 0 4 0 27425.09 25166.88 452.53 o 1 4 0 4679.34 4498.93 123.54 o 2 4 0 19590.89 21209.33 868.32 o 3 4 0 5690.66 6234.17 575.75 o 4 4 0 3526.80 3855.23 280.28 o 5 4 0 428.34 440.19 16.88 o 6 4 0 255.15 278.10 20.72 o 7 4 0 3.51 36.93 11.65 o 8 4 0 115.69 135.20 27.33 o 9 4 0 329.41 330.20 24.71 o 10 4 0 338.93 352.14 31.49 o 11 4 0 163.94 206.64 27.50 o 1 5 0 2449.94 2406.13 50.71 o 2 5 0 2952.88 2769.24 98.84 o 3 5 0 5272.02 5671.81 257.05 o 4 5 0 3491.89 3739.70 202.61 o 5 5 0 6001.33 6162.10 181.23 o 6 5 0 3289.47 3458.59 247.17 o 7 5 0 2613.03 2704.66 46.02 o 8 5 0 524.09 525.24 25.61 o 9 5 0 1264.47 1226.34 45.09 o 10 5 0 225.83 218.00 36.99 o 0 6 0 19342.04 18294.03 489.27 o 1 6 0 13110.82 12420.16 61.29 o 2 6 0 4336.48 4149.46 234.83 o 3 6 0 3511.80 3466.10 101.25 o 4 6 0 2177.32 2315.99 161.55 o 5 6 0 1057.94 1064.37 32.53 o 6 6 0 328.17 328.63 50.61 o 7 6 0 46.79 51.27 13.27 o 8 6 0 48.03 38.99 21.54 o 9 6 0 341.08 387.59 28.50 o 10 6 0 218.13 227.66 24.65 o 1 7 0 0.33 7.01 6.67 o 2 7 0 2887.46 2807.78 57.39 o 3 7 0 1950.50 2084.11 49.91 o 4 7 0 3402.20 3411.56 144.56 o 5 7 0 1596.52 1500.27 87.29 o 6 7 0 2265.48 2364.60 59.11 o 7 7 0 853.60 839.24 33.22 o 8 7 0 1334.23 1256.43 38.01 o 9 7 0 308.08 286.44 47.05 o 10 7 0 211.75 200.65 36.52 o 0 8 0 1720.55 1572.69 37.55 o 1 8 0 6239.52 5735.01 50.04 o 2 8 0 2703.28 2681.89 144.27 o 3 8 0 5424.77 5367.92 129.74 o 4 8 0 1158.59 1200.78 122.13 o 5 8 0 239.43 228.52 16.91 o 6 8 0 28.37 41.60 22.76 o 7 8 0 0.40 10.55 34.67 o 8 8 0 1.71 1.25 14.58 o 9 8 0 373.11 353.56 27.88 o 10 8 0 30.02 36.46 18.76 o 1 9 0 353.89 371.05 24.65 o 2 9 0 1384.84 1295.56 32.70 o 3 9 0 166.95 167.38 15.42 o 4 9 0 3230.88 3238.56 46.73 o 5 9 0 131.80 120.72 14.72 o 6 9 0 2345.92 2327.18 72.24 o 7 9 0 163.89 148.80 18.44 o 8 9 0 1007.91 1009.87 45.49 o 9 9 0 25.20 8.65 17.77 o 0 10 0 87.03 78.77 15.88 o 1 10 0 4812.81 4804.20 54.15 o 2 10 0 222.24 227.81 15.15 o 3 10 0 1116.61 1173.62 28.55 o 4 10 0 127.03 125.07 15.39 o 5 10 0 664.51 610.12 25.44 o 6 10 0 79.40 75.49 16.77 o 7 10 0 58.54 65.05 15.28 o 8 10 0 2.57 29.03 15.86 o 9 10 0 128.45 141.55 20.34 o 1 11 0 35.51 54.07 11.09 o 2 11 0 470.91 491.39 37.20 o 3 11 0 10.41 3.10 11.89 o 4 11 0 1856.14 1874.75 85.30 o 5 11 0 12.62 13.67 12.84 o 6 11 0 1564.01 1561.93 83.39 o 7 11 0 1.80 -21.42 21.42 o 8 11 0 591.00 583.07 35.00 o 0 12 0 34.11 39.77 16.77 o 1 12 0 1792.18 1690.87 57.66 o 2 12 0 41.80 33.85 16.14 o 3 12 0 1430.42 1406.24 35.75 o 4 12 0 26.46 24.02 13.44 o 5 12 0 94.95 93.58 15.40 o 6 12 0 52.64 47.45 33.98 o 7 12 0 4.33 31.48 16.98 o 8 12 0 50.01 46.65 20.05 o 1 13 0 35.27 19.69 24.42 o 2 13 0 432.33 479.51 24.55 o 3 13 0 45.23 64.42 31.06 o 4 13 0 342.30 340.16 21.94 o 5 13 0 76.91 112.86 20.31 o 6 13 0 496.08 437.33 28.32 o 7 13 0 35.51 54.86 21.78 o 0 14 0 226.71 260.03 27.22 o 1 14 0 1013.06 989.87 49.97 o 2 14 0 176.99 235.10 18.54 o 3 14 0 393.92 442.17 25.09 o 4 14 0 0.26 0.49 12.85 o 5 14 0 22.45 18.11 12.55 o 6 14 0 0.88 3.13 13.88 o 1 15 0 92.28 96.14 17.27 o 2 15 0 19.48 39.58 13.80 o 3 15 0 90.06 68.70 18.32 o 4 15 0 150.16 137.19 26.77 o 5 15 0 111.00 104.56 20.55 o 0 16 0 178.70 157.60 29.43 o 1 16 0 198.03 261.67 21.53 o 2 16 0 86.60 111.15 24.22 o 3 16 0 82.89 71.26 38.46 o 4 16 0 41.25 35.10 16.44 o 1 17 0 5.30 7.61 14.71 o 2 17 0 0.62 9.13 14.41 o -11 0 1 370.00 351.31 39.42 o -9 0 1 1766.00 1786.32 63.69 o -7 0 1 5590.98 6072.48 90.11 o -5 0 1 9289.23 10246.96 92.40 o -3 0 1 7112.56 9082.09 64.66 o -1 0 1 2922.97 3557.28 26.02 o 1 0 1 6097.07 6318.81 163.90 o 3 0 1 9105.45 10228.31 68.55 o 5 0 1 6015.61 6879.48 75.41 o 7 0 1 3234.64 3611.24 70.28 o 9 0 1 1145.16 1169.07 51.25 o 11 0 1 161.48 147.05 28.11 o -11 1 1 39.46 27.55 30.61 o -10 1 1 952.14 893.75 53.09 o -9 1 1 0.07 21.09 22.84 o -8 1 1 351.34 367.96 30.50 o -7 1 1 79.10 60.92 23.34 o -6 1 1 129.89 188.43 19.32 o -5 1 1 2.49 30.71 13.16 o -4 1 1 1627.36 1816.11 34.81 o -3 1 1 33.95 15.24 9.76 o -2 1 1 32336.78 41321.07 538.19 o -1 1 1 1775.63 1992.57 20.72 o 0 1 1 37864.66 34280.67 338.34 o 1 1 1 73.33 60.54 6.28 o 2 1 1 36128.66 38776.16 527.20 o 3 1 1 590.06 660.10 18.64 o 4 1 1 5283.45 5928.72 61.32 o 5 1 1 335.40 396.21 20.77 o 6 1 1 121.64 130.65 15.95 o 7 1 1 2.86 -14.41 15.80 o 8 1 1 263.73 231.13 25.80 o 9 1 1 0.07 7.69 20.92 o 10 1 1 890.94 956.57 51.23 o 11 1 1 51.47 37.66 27.11 o -11 2 1 135.98 150.89 35.87 o -10 2 1 130.10 59.89 32.34 o -9 2 1 1408.12 1473.98 55.12 o -8 2 1 291.81 347.83 28.81 o -7 2 1 5584.56 6099.88 88.91 o -6 2 1 673.82 776.79 31.47 o -5 2 1 10484.80 11281.25 97.12 o -4 2 1 196.23 247.82 16.70 o -3 2 1 8680.23 10757.30 71.92 o -2 2 1 7109.88 8646.60 55.18 o -1 2 1 35.55 42.67 6.96 o 0 2 1 13.07 20.27 5.47 o 1 2 1 1439.55 1200.02 18.30 o 2 2 1 4101.43 4399.65 40.26 o 3 2 1 4578.29 4892.72 49.07 o 4 2 1 803.22 939.67 25.79 o 5 2 1 6000.03 6446.81 74.20 o 6 2 1 983.12 1028.05 34.91 o 7 2 1 4141.03 4294.51 77.86 o 8 2 1 355.94 383.82 29.63 o 9 2 1 940.58 1008.58 48.57 o 10 2 1 74.98 82.00 24.96 o 11 2 1 97.44 104.87 29.42 o -11 3 1 68.26 81.64 33.37 o -10 3 1 258.20 228.13 34.26 o -9 3 1 111.00 68.67 29.25 o -8 3 1 387.26 378.64 32.98 o -7 3 1 1.40 24.53 18.63 o -6 3 1 13.34 22.45 16.91 o -5 3 1 897.25 915.53 30.92 o -4 3 1 9220.35 10568.88 84.88 o -3 3 1 4546.61 5675.85 54.91 o -2 3 1 3956.89 4220.45 41.99 o -1 3 1 1880.33 1897.42 25.70 o 0 3 1 25838.79 25566.69 410.11 o 1 3 1 2621.23 2655.17 30.03 o 2 3 1 11750.58 11519.96 69.58 o 3 3 1 19.80 28.37 8.54 o 4 3 1 4920.37 5509.90 61.81 o 5 3 1 237.50 217.93 17.70 o 6 3 1 147.76 177.19 18.65 o 7 3 1 62.49 52.08 19.15 o 8 3 1 653.13 641.90 37.53 o 9 3 1 275.35 338.39 33.66 o 10 3 1 162.98 192.05 25.95 o 11 3 1 76.24 45.73 29.95 o -11 4 1 93.71 107.53 34.37 o -10 4 1 121.09 127.89 27.87 o -9 4 1 1118.78 1036.16 53.13 o -8 4 1 683.15 749.70 41.24 o -7 4 1 2991.96 3258.72 69.29 o -6 4 1 1822.08 1989.18 49.58 o -5 4 1 6192.30 6573.47 78.38 o -4 4 1 3758.92 4104.20 56.42 o -3 4 1 8867.48 10266.80 78.17 o -2 4 1 33.49 47.94 9.73 o -1 4 1 1401.23 1460.16 25.61 o 0 4 1 21.74 23.96 7.43 o 1 4 1 52.61 30.54 7.79 o 2 4 1 823.03 835.74 21.48 o 3 4 1 3304.35 3195.21 44.56 o 4 4 1 5005.55 5205.71 62.66 o 5 4 1 5407.35 5414.59 71.85 o 6 4 1 2845.96 2877.88 59.38 o 7 4 1 1715.31 1688.30 51.37 o 8 4 1 511.52 489.25 33.92 o 9 4 1 972.09 1054.49 50.02 o 10 4 1 35.57 51.16 21.77 o 11 4 1 91.44 50.43 30.13 o -10 5 1 378.65 332.09 42.44 o -9 5 1 298.92 314.22 33.67 o -8 5 1 59.85 77.81 23.40 o -7 5 1 0.31 46.24 18.28 o -6 5 1 175.59 188.17 20.82 o -5 5 1 810.80 918.30 33.01 o -4 5 1 220.35 245.71 17.42 o -3 5 1 5348.03 5651.97 61.82 o -2 5 1 7492.44 8200.41 69.11 o -1 5 1 11353.31 10841.87 74.53 o 0 5 1 10919.91 10325.61 70.87 o 1 5 1 5289.64 4858.02 50.09 o 2 5 1 4326.70 4246.76 49.88 o 3 5 1 3893.54 3919.52 52.49 o 4 5 1 1881.47 1883.35 40.41 o 5 5 1 18.57 6.16 13.82 o 6 5 1 21.18 39.26 15.25 o 7 5 1 128.43 110.89 20.71 o 8 5 1 5.66 -1.41 16.91 o 9 5 1 268.76 261.18 32.89 o 10 5 1 300.15 226.60 35.29 o -10 6 1 387.32 338.33 43.44 o -9 6 1 268.08 285.98 35.35 o -8 6 1 1066.32 1036.84 48.82 o -7 6 1 1266.10 1275.14 47.93 o -6 6 1 1768.62 1859.50 51.15 o -5 6 1 2636.94 2818.12 55.79 o -4 6 1 1759.62 1822.06 41.90 o -3 6 1 1857.99 1873.88 38.59 o -2 6 1 1603.19 1650.87 34.12 o -1 6 1 2145.47 2212.44 37.97 o 0 6 1 202.21 150.68 13.00 o 1 6 1 159.86 169.95 13.12 o 2 6 1 3516.52 3286.45 48.16 o 3 6 1 702.89 646.75 23.91 o 4 6 1 5073.28 4858.11 68.20 o 5 6 1 812.83 826.06 32.26 o 6 6 1 2015.32 1953.17 53.35 o 7 6 1 1362.16 1276.63 49.24 o 8 6 1 861.68 848.93 44.12 o 9 6 1 228.07 245.58 29.09 o 10 6 1 90.03 89.56 25.03 o -10 7 1 138.45 132.57 36.48 o -9 7 1 214.97 222.86 31.57 o -8 7 1 129.58 100.01 30.00 o -7 7 1 45.09 37.33 20.15 o -6 7 1 0.22 -10.12 16.19 o -5 7 1 1175.90 1166.47 39.43 o -4 7 1 298.63 324.50 21.53 o -3 7 1 4503.82 4446.02 64.09 o -2 7 1 2274.14 2236.63 43.29 o -1 7 1 10036.80 9158.90 82.73 o 0 7 1 1920.96 1838.68 36.89 o 1 7 1 7196.43 6829.87 71.05 o 2 7 1 3035.21 2993.37 49.65 o 3 7 1 1721.21 1678.90 40.41 o 4 7 1 343.06 315.87 21.31 o 5 7 1 485.99 489.23 27.69 o 6 7 1 585.73 588.93 32.47 o 7 7 1 168.18 141.03 23.32 o 8 7 1 14.85 -7.74 20.14 o 9 7 1 392.95 393.84 33.83 o 10 7 1 22.62 9.68 23.14 o -10 8 1 276.06 286.19 42.04 o -9 8 1 78.72 108.81 26.96 o -8 8 1 1249.33 1189.41 55.03 o -7 8 1 164.77 154.63 25.93 o -6 8 1 1938.96 1939.10 56.50 o -5 8 1 185.17 152.91 21.25 o -4 8 1 1989.42 2012.87 49.83 o -3 8 1 956.99 986.80 34.23 o -2 8 1 1034.55 1068.98 32.91 o -1 8 1 185.95 161.66 15.60 o 0 8 1 91.40 70.46 12.50 o 1 8 1 254.89 251.45 18.79 o 2 8 1 3185.74 3100.53 54.04 o 3 8 1 58.95 41.69 14.50 o 4 8 1 2674.91 2564.98 56.98 o 5 8 1 152.87 140.36 19.67 o 6 8 1 2536.15 2543.71 66.49 o 7 8 1 46.18 31.71 18.90 o 8 8 1 935.34 838.10 47.27 o 9 8 1 46.40 55.48 22.65 o 10 8 1 109.51 52.38 27.17 o -9 9 1 191.40 158.78 36.75 o -8 9 1 56.17 86.96 26.61 o -7 9 1 24.19 48.16 19.75 o -6 9 1 73.79 68.92 23.15 o -5 9 1 455.46 493.34 29.57 o -4 9 1 91.10 80.30 20.06 o -3 9 1 3362.49 3386.83 63.16 o -2 9 1 75.53 40.17 14.50 o -1 9 1 4635.86 4516.74 68.12 o 0 9 1 129.05 161.46 16.61 o 1 9 1 4860.40 4708.80 70.15 o 2 9 1 323.61 275.65 21.35 o 3 9 1 1471.18 1440.22 41.79 o 4 9 1 693.33 679.65 32.53 o 5 9 1 24.88 33.94 16.17 o 6 9 1 23.83 43.37 18.29 o 7 9 1 40.97 38.42 20.33 o 8 9 1 71.21 43.23 24.76 o 9 9 1 363.85 362.09 37.95 o -9 10 1 1.90 1.99 26.79 o -8 10 1 610.74 604.00 46.88 o -7 10 1 4.89 -14.05 19.67 o -6 10 1 1931.42 1976.14 62.30 o -5 10 1 79.11 81.10 19.30 o -4 10 1 1928.34 2020.80 55.30 o -3 10 1 4.73 -16.18 16.18 o -2 10 1 325.22 276.23 23.41 o -1 10 1 453.42 434.00 25.77 o 0 10 1 26.41 35.86 14.01 o 1 10 1 165.41 168.55 19.54 o 2 10 1 684.39 657.73 30.50 o 3 10 1 305.71 286.09 21.43 o 4 10 1 2888.11 2833.35 66.84 o 5 10 1 0.57 21.13 15.73 o 6 10 1 1921.55 1740.21 61.24 o 7 10 1 1.13 -18.82 18.82 o 8 10 1 446.97 368.80 39.57 o 9 10 1 1.07 19.77 20.92 o -8 11 1 1.57 -20.86 25.51 o -7 11 1 0.02 16.71 19.91 o -6 11 1 4.98 4.54 18.36 o -5 11 1 373.36 332.71 30.28 o -4 11 1 101.28 121.83 20.49 o -3 11 1 1559.68 1516.65 48.90 o -2 11 1 184.33 180.83 21.65 o -1 11 1 2783.96 2768.88 62.99 o 0 11 1 2.86 -5.61 14.32 o 1 11 1 1481.21 1427.26 45.30 o 2 11 1 165.59 202.16 20.58 o 3 11 1 1321.68 1199.67 47.23 o 4 11 1 9.14 27.77 16.68 o 5 11 1 42.16 10.07 17.33 o 6 11 1 193.43 200.59 29.76 o 7 11 1 79.88 68.02 26.16 o 8 11 1 89.25 101.70 25.69 o -8 12 1 455.15 472.36 45.32 o -7 12 1 47.87 23.30 24.50 o -6 12 1 797.84 803.45 45.85 o -5 12 1 102.47 55.62 19.89 o -4 12 1 636.25 581.92 38.52 o -3 12 1 83.85 41.39 20.20 o -2 12 1 285.44 279.63 27.66 o -1 12 1 97.18 90.03 20.33 o 0 12 1 24.97 18.83 16.42 o 1 12 1 493.80 470.80 32.21 o 2 12 1 734.00 752.55 40.04 o 3 12 1 105.36 114.68 19.97 o 4 12 1 672.56 670.76 39.76 o 5 12 1 313.99 285.19 30.06 o 6 12 1 702.76 715.14 43.62 o 7 12 1 31.73 41.15 20.82 o 8 12 1 438.81 407.04 42.77 o -7 13 1 0.22 -11.83 23.64 o -6 13 1 24.23 15.92 21.87 o -5 13 1 133.70 126.00 23.65 o -4 13 1 218.26 222.96 29.29 o -3 13 1 457.19 396.13 36.93 o -2 13 1 247.93 246.23 28.46 o -1 13 1 1079.19 1009.79 47.28 o 0 13 1 586.83 658.43 35.99 o 1 13 1 1596.68 1550.24 55.29 o 2 13 1 55.12 67.08 21.33 o 3 13 1 219.19 251.39 28.55 o 4 13 1 23.20 42.95 17.21 o 5 13 1 102.29 98.89 21.97 o 6 13 1 44.66 47.93 21.34 o 7 13 1 20.49 29.32 23.71 o -6 14 1 119.44 140.94 26.70 o -5 14 1 75.94 78.29 25.17 o -4 14 1 267.74 266.07 32.36 o -3 14 1 33.43 56.68 18.53 o -2 14 1 48.49 25.60 20.98 o -1 14 1 57.27 65.62 19.88 o 0 14 1 27.53 24.80 22.99 o 1 14 1 193.27 196.93 28.79 o 2 14 1 113.15 88.58 25.61 o 3 14 1 504.72 526.09 39.65 o 4 14 1 362.50 379.24 35.23 o 5 14 1 186.11 244.60 30.11 o 6 14 1 122.92 139.70 25.59 o -5 15 1 26.88 46.88 22.95 o -4 15 1 103.21 90.43 27.56 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