#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/70/2217019.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_2217019_Fobs loop_ _publ_author_name 'Robeyns, Koen' 'Alen, Jo' 'De Borggraeve, Wim M.' 'Compernolle, Frans' 'Van Meervelt, Luc' _publ_section_title ; trans-Chlorido[6-chloro-4-(4-methoxybenzyl)-3-oxo-3,4-dihydropyrazin-2-yl]bis(triphenylphosphine)palladium(II) ; _journal_coeditor_code DN2294 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m93 _journal_volume 64 _journal_year 2008 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 91.811 _cell_angle_beta 94.392 _cell_angle_gamma 98.451 _cell_length_a 10.7544 _cell_length_b 13.1526 _cell_length_c 16.9967 _exptl_crystal_F_000 936.00 _reflns_d_resolution_high .8270 _[local]_cod_data_source_file dn2294Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' wdb13 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 245.98 _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' 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 7874.72 8253.23 215.52 o 2 0 0 218.57 49.47 15.33 o 3 0 0 23367.09 23642.83 743.75 o 4 0 0 36087.19 33649.28 1556.89 o 5 0 0 12715.82 12461.46 752.45 o 6 0 0 1155.74 1098.41 124.07 o 7 0 0 1127.33 1034.30 108.65 o 8 0 0 639.96 628.81 23.82 o 9 0 0 1382.21 1330.64 57.54 o 10 0 0 257.48 244.21 17.68 o 11 0 0 602.34 562.62 32.54 o 12 0 0 29.21 39.78 14.56 o -12 1 0 35.98 4.68 12.61 o -11 1 0 1185.83 1276.63 62.13 o -10 1 0 3383.12 3330.81 113.54 o -9 1 0 2238.67 2112.74 77.33 o -8 1 0 13.74 9.28 13.02 o -7 1 0 3577.87 3631.77 197.33 o -6 1 0 9942.49 9354.54 620.27 o -5 1 0 22304.42 21366.89 893.92 o -4 1 0 5708.64 6663.12 391.13 o -3 1 0 6488.97 7134.32 276.75 o -2 1 0 32780.04 28648.04 910.69 o -1 1 0 7562.49 5702.53 495.97 o 0 1 0 8438.76 8794.24 25.99 o 1 1 0 7037.48 6405.25 388.35 o 2 1 0 10005.90 10227.93 519.12 o 3 1 0 2484.86 2733.98 179.66 o 4 1 0 460.40 507.07 24.95 o 5 1 0 2137.75 2193.36 122.17 o 6 1 0 34.83 49.37 12.65 o 7 1 0 639.69 560.48 50.93 o 8 1 0 10.75 15.70 15.90 o 9 1 0 990.57 911.17 37.40 o 10 1 0 242.88 235.58 19.03 o 11 1 0 1145.52 1149.98 46.72 o 12 1 0 1900.69 2072.11 84.00 o -12 2 0 201.17 202.72 15.03 o -11 2 0 61.92 76.23 13.06 o -10 2 0 220.93 186.79 22.42 o -9 2 0 2159.00 2229.44 87.83 o -8 2 0 4401.99 4190.35 162.91 o -7 2 0 213.72 267.34 197.39 o -6 2 0 1.90 .05 40.48 o -5 2 0 6900.31 7759.31 301.78 o -4 2 0 16064.60 16227.35 616.60 o -3 2 0 278.52 340.64 60.12 o -2 2 0 7723.23 7628.40 281.07 o -1 2 0 384.69 472.22 25.01 o 0 2 0 17740.14 16368.46 454.30 o 1 2 0 23308.21 24073.84 719.91 o 2 2 0 261.44 297.49 28.08 o 3 2 0 81.02 40.69 18.60 o 4 2 0 2255.42 2316.89 135.39 o 5 2 0 7406.84 7492.77 247.65 o 6 2 0 2242.53 1993.69 87.90 o 7 2 0 953.57 826.12 76.79 o 8 2 0 672.82 698.37 66.80 o 9 2 0 64.77 47.17 13.19 o 10 2 0 2989.83 3060.39 108.86 o 11 2 0 485.93 486.20 36.96 o 12 2 0 193.52 197.07 15.90 o -12 3 0 5.01 13.50 8.90 o -11 3 0 416.32 360.24 22.80 o -10 3 0 1565.97 1572.26 53.15 o -9 3 0 3798.81 3700.62 97.37 o -8 3 0 1063.61 981.21 66.64 o -7 3 0 263.37 321.15 71.00 o -6 3 0 3645.43 3410.33 159.66 o -5 3 0 16298.87 17466.90 809.13 o -4 3 0 1433.61 1128.80 98.36 o -3 3 0 9176.43 9289.80 322.65 o -2 3 0 22011.54 21668.72 757.89 o -1 3 0 31537.90 28629.64 867.42 o 0 3 0 2249.89 2205.09 142.58 o 1 3 0 2348.90 3227.88 389.83 o 2 3 0 1438.98 1808.27 144.57 o 3 3 0 11631.94 11623.19 436.16 o 4 3 0 72.01 73.86 16.37 o 5 3 0 784.56 714.98 43.06 o 6 3 0 2944.63 3003.34 237.02 o 7 3 0 62.12 72.80 16.64 o 8 3 0 956.32 929.29 79.55 o 9 3 0 167.52 156.78 23.12 o 10 3 0 41.61 34.88 16.28 o 11 3 0 1393.90 1597.04 76.35 o 12 3 0 765.18 878.05 39.37 o -12 4 0 741.85 767.44 33.90 o -11 4 0 2473.17 2317.25 98.89 o -10 4 0 174.71 130.59 11.69 o -9 4 0 20.22 33.03 7.47 o -8 4 0 8641.82 8899.10 209.95 o -7 4 0 4807.64 4955.86 298.09 o -6 4 0 4660.82 5252.94 325.96 o -5 4 0 1029.55 939.75 61.63 o -4 4 0 11656.93 12360.69 548.66 o -3 4 0 42152.95 40466.85 1501.97 o -2 4 0 15160.01 15608.47 649.99 o -1 4 0 121.27 169.83 42.32 o 0 4 0 326.46 320.32 28.22 o 1 4 0 33466.90 32830.57 1588.51 o 2 4 0 4945.09 5407.52 172.45 o 3 4 0 1055.69 1148.34 78.09 o 4 4 0 16.27 33.00 15.72 o 5 4 0 728.40 730.46 45.69 o 6 4 0 5913.78 6297.16 316.68 o 7 4 0 1653.28 1715.61 111.03 o 8 4 0 18.31 28.63 16.19 o 9 4 0 1378.69 1359.58 53.93 o 10 4 0 843.56 886.59 51.93 o 11 4 0 577.76 656.96 33.34 o -12 5 0 1609.62 1475.89 57.57 o -11 5 0 27.97 40.58 7.06 o -10 5 0 3297.64 3285.53 94.68 o -9 5 0 3282.55 3365.69 96.21 o -8 5 0 8203.17 8276.46 199.56 o -7 5 0 353.71 323.57 15.83 o -6 5 0 1128.74 1072.48 126.29 o -5 5 0 5724.85 4934.89 306.48 o -4 5 0 7140.52 7366.30 276.90 o -3 5 0 6299.70 6528.56 230.15 o -2 5 0 2872.24 3112.25 101.74 o -1 5 0 9358.14 10231.26 458.71 o 0 5 0 367.18 353.90 60.72 o 1 5 0 18.32 14.36 12.42 o 2 5 0 146.31 164.37 19.03 o 3 5 0 519.21 523.77 28.96 o 4 5 0 955.80 1047.75 86.76 o 5 5 0 71.71 63.01 11.74 o 6 5 0 198.70 170.21 34.14 o 7 5 0 324.46 310.62 26.56 o 8 5 0 249.73 235.58 14.98 o 9 5 0 247.91 267.96 24.57 o 10 5 0 256.54 265.54 25.67 o 11 5 0 642.94 723.18 38.13 o -12 6 0 244.46 239.97 13.03 o -11 6 0 2472.35 2342.12 65.54 o -10 6 0 1225.87 1204.44 39.17 o -9 6 0 10.33 27.18 8.09 o -8 6 0 1385.81 1459.00 70.45 o -7 6 0 14276.12 14306.84 354.65 o -6 6 0 241.81 186.62 47.93 o -5 6 0 1616.63 1792.03 156.33 o -4 6 0 11213.50 10685.53 397.51 o -3 6 0 9502.51 9096.16 343.31 o -2 6 0 3387.11 3424.89 163.89 o -1 6 0 12.29 16.19 6.69 o 0 6 0 4186.24 4722.09 257.46 o 1 6 0 3547.81 3479.31 110.56 o 2 6 0 3520.59 3427.19 83.95 o 3 6 0 793.71 729.51 39.18 o 4 6 0 440.34 499.27 43.32 o 5 6 0 158.82 182.57 41.73 o 6 6 0 457.26 514.29 51.01 o 7 6 0 2544.01 2472.47 69.25 o 8 6 0 619.31 593.07 40.01 o 9 6 0 256.35 229.33 45.04 o 10 6 0 1213.14 1377.20 59.00 o 11 6 0 707.64 665.60 36.46 o -12 7 0 5026.41 5240.79 140.93 o -11 7 0 4.73 7.86 6.29 o -10 7 0 750.98 754.89 33.94 o -9 7 0 5392.25 5427.10 136.97 o -8 7 0 996.96 1038.49 36.84 o -7 7 0 2850.06 2756.15 64.94 o -6 7 0 2013.33 2051.79 90.18 o -5 7 0 4876.65 4877.12 222.99 o -4 7 0 2237.07 1941.68 161.38 o -3 7 0 710.13 568.16 51.12 o -2 7 0 8.02 7.78 19.45 o -1 7 0 706.88 712.49 50.47 o 0 7 0 4643.69 4981.64 110.57 o 1 7 0 470.27 553.14 22.12 o 2 7 0 2807.86 2876.11 205.88 o 3 7 0 22.57 26.02 11.31 o 4 7 0 666.56 733.19 79.94 o 5 7 0 266.44 237.82 19.30 o 6 7 0 509.23 494.03 27.04 o 7 7 0 386.57 346.45 43.19 o 8 7 0 443.96 501.32 29.78 o 9 7 0 1196.54 1225.63 98.92 o 10 7 0 11.29 21.56 8.66 o -12 8 0 31.60 22.73 8.38 o -11 8 0 1677.66 1690.39 48.96 o -10 8 0 537.11 538.97 24.89 o -9 8 0 252.96 237.96 15.76 o -8 8 0 376.71 370.83 17.78 o -7 8 0 1129.50 1163.71 36.67 o -6 8 0 1313.78 1422.39 54.45 o -5 8 0 485.20 507.11 41.78 o -4 8 0 115.02 79.10 36.66 o -3 8 0 2494.57 2476.76 148.83 o -2 8 0 2238.60 2087.29 116.85 o -1 8 0 969.77 888.23 64.47 o 0 8 0 693.49 732.29 58.08 o 1 8 0 1251.67 1282.96 52.84 o 2 8 0 4720.03 4954.65 386.58 o 3 8 0 2516.88 2554.40 65.47 o 4 8 0 5.24 12.12 6.97 o 5 8 0 264.62 284.16 12.95 o 6 8 0 1336.61 1276.07 30.23 o 7 8 0 3046.88 2960.93 149.91 o 8 8 0 424.16 498.38 25.31 o 9 8 0 145.49 161.20 36.85 o 10 8 0 1798.67 1785.66 87.09 o -11 9 0 2996.55 3138.40 90.66 o -10 9 0 3.97 8.43 6.58 o -9 9 0 1664.01 1621.96 50.33 o -8 9 0 2966.32 3150.90 99.67 o -7 9 0 74.40 68.47 8.87 o -6 9 0 1317.27 1317.02 71.54 o -5 9 0 2024.11 2087.50 81.51 o -4 9 0 1616.33 1519.65 81.14 o -3 9 0 466.52 513.14 49.00 o -2 9 0 494.77 371.42 54.01 o -1 9 0 767.70 768.21 47.12 o 0 9 0 30.27 39.57 32.21 o 1 9 0 1183.56 1152.87 57.48 o 2 9 0 39.24 37.23 14.31 o 3 9 0 11.36 20.55 5.72 o 4 9 0 2315.55 2284.47 70.49 o 5 9 0 954.41 890.12 26.29 o 6 9 0 313.83 262.67 16.71 o 7 9 0 645.63 621.10 35.05 o 8 9 0 2192.83 2247.28 92.78 o 9 9 0 818.65 794.74 32.07 o -11 10 0 18.17 18.88 5.69 o -10 10 0 1675.11 1700.36 54.02 o -9 10 0 151.91 152.60 12.30 o -8 10 0 40.87 35.33 9.57 o -7 10 0 2400.50 2396.77 84.73 o -6 10 0 1411.40 1471.47 67.66 o -5 10 0 52.31 50.74 9.85 o -4 10 0 123.01 135.83 18.22 o -3 10 0 1702.05 1752.70 68.08 o -2 10 0 393.36 371.05 19.12 o -1 10 0 1264.73 1252.41 43.64 o 0 10 0 1212.24 1197.80 72.97 o 1 10 0 892.34 891.48 15.53 o 2 10 0 7022.15 7007.16 146.23 o 3 10 0 1542.15 1478.65 32.77 o 4 10 0 520.24 569.82 22.94 o 5 10 0 97.77 81.96 9.14 o 6 10 0 1959.10 1998.99 55.64 o 7 10 0 2614.01 2712.45 104.14 o 8 10 0 2049.92 2046.99 69.51 o -10 11 0 202.64 170.58 34.80 o -9 11 0 203.38 231.91 35.65 o -8 11 0 1852.06 2000.20 70.04 o -7 11 0 30.28 34.34 10.00 o -6 11 0 1047.52 1000.32 37.85 o -5 11 0 39.15 29.41 13.91 o -4 11 0 257.99 283.87 15.03 o -3 11 0 1541.79 1440.26 58.37 o -2 11 0 9.84 4.79 9.68 o -1 11 0 27.14 26.01 10.24 o 0 11 0 36.79 35.35 7.69 o 1 11 0 140.54 142.95 13.71 o 2 11 0 1120.04 1116.76 33.97 o 3 11 0 33.69 37.44 9.46 o 4 11 0 187.09 160.08 14.03 o 5 11 0 852.28 876.26 28.37 o 6 11 0 608.14 540.68 17.65 o 7 11 0 236.66 223.69 17.81 o -9 12 0 53.02 61.33 8.17 o -8 12 0 135.28 132.86 12.61 o -7 12 0 519.72 512.35 24.49 o -6 12 0 1938.00 1890.59 68.83 o -5 12 0 277.51 296.52 52.94 o -4 12 0 5.96 1.85 10.43 o -3 12 0 234.93 220.96 21.82 o -2 12 0 3522.48 3485.43 141.69 o -1 12 0 1086.11 1059.90 33.69 o 0 12 0 130.91 125.97 21.70 o 1 12 0 71.31 86.25 12.80 o 2 12 0 2587.92 2649.93 64.33 o 3 12 0 2060.29 2150.05 73.55 o 4 12 0 1313.97 1399.93 65.05 o 5 12 0 29.08 26.96 11.12 o 6 12 0 384.41 343.48 13.82 o -8 13 0 514.16 525.52 22.78 o -7 13 0 2146.07 1970.62 68.30 o -6 13 0 14.45 17.42 14.43 o -5 13 0 363.85 378.72 36.85 o -4 13 0 215.09 305.15 28.82 o -3 13 0 1372.55 1339.94 63.78 o -2 13 0 565.26 656.73 27.17 o -1 13 0 222.81 206.10 13.25 o 0 13 0 19.42 26.58 6.93 o 1 13 0 1224.07 1265.85 48.46 o 2 13 0 2522.91 2764.29 91.72 o 3 13 0 426.49 432.74 14.69 o 4 13 0 334.36 315.80 12.88 o 5 13 0 1656.30 1585.00 41.83 o -7 14 0 29.60 25.87 12.48 o -6 14 0 1830.11 1816.51 94.44 o -5 14 0 243.75 333.22 32.56 o -4 14 0 90.58 117.14 12.13 o -3 14 0 75.88 69.92 24.24 o -2 14 0 311.33 408.42 39.48 o -1 14 0 1346.18 1396.50 44.55 o 0 14 0 3390.85 3656.51 114.27 o 1 14 0 1262.52 1193.22 43.09 o 2 14 0 4.00 8.05 6.83 o 3 14 0 2609.89 2615.78 72.72 o 4 14 0 2326.03 2170.78 93.01 o -4 15 0 231.19 191.06 14.01 o -3 15 0 2756.73 2515.32 79.46 o -2 15 0 1246.84 1240.63 43.86 o -1 15 0 666.22 740.18 41.08 o 0 15 0 62.19 58.65 7.06 o 1 15 0 1456.25 1502.87 56.44 o 2 15 0 1168.68 1003.43 32.54 o -2 -15 1 249.95 223.70 11.76 o -1 -15 1 104.40 141.58 13.03 o 0 -15 1 3576.47 3718.63 116.34 o 1 -15 1 3271.42 3291.47 162.42 o 2 -15 1 2076.72 2286.02 117.31 o 3 -15 1 598.03 612.17 38.35 o -4 -14 1 121.21 122.58 13.00 o -3 -14 1 180.65 171.15 19.14 o -2 -14 1 2358.54 2461.88 87.69 o -1 -14 1 1814.89 1845.96 93.92 o 0 -14 1 699.59 742.14 74.19 o 1 -14 1 860.19 883.85 29.55 o 2 -14 1 1140.05 1136.54 52.72 o 3 -14 1 3078.60 3145.39 110.10 o 4 -14 1 174.20 176.94 14.33 o 5 -14 1 685.48 705.64 44.13 o -5 -13 1 170.60 160.67 11.65 o -4 -13 1 1173.56 1268.28 45.13 o -3 -13 1 3096.96 3171.38 125.65 o -2 -13 1 3022.00 3270.26 84.49 o -1 -13 1 365.47 381.62 13.63 o 0 -13 1 1361.51 1484.04 44.11 o 1 -13 1 2938.69 3171.31 100.55 o 2 -13 1 2998.26 3008.40 89.92 o 3 -13 1 67.26 64.86 10.75 o 4 -13 1 607.14 579.11 24.69 o 5 -13 1 154.33 130.51 20.99 o 6 -13 1 2385.17 2380.39 126.93 o 7 -13 1 1844.57 1802.41 63.42 o 8 -13 1 177.62 179.77 12.77 o -6 -12 1 46.10 59.22 7.22 o -5 -12 1 1375.69 1396.21 44.87 o -4 -12 1 1978.36 1958.65 43.31 o -3 -12 1 164.79 169.34 13.41 o -2 -12 1 13.01 17.57 7.18 o -1 -12 1 3450.31 3445.90 96.56 o 0 -12 1 610.13 547.14 26.72 o 1 -12 1 1344.97 1375.80 44.84 o 2 -12 1 119.33 161.69 34.12 o 3 -12 1 2075.89 2038.65 68.54 o 4 -12 1 211.93 265.10 24.28 o 5 -12 1 323.21 262.64 29.77 o 6 -12 1 194.04 195.04 16.74 o 7 -12 1 117.08 104.07 11.71 o 8 -12 1 162.46 201.10 15.55 o 9 -12 1 47.71 38.51 7.32 o -7 -11 1 3163.37 3336.64 129.03 o -6 -11 1 5029.80 4839.48 116.37 o -5 -11 1 47.47 34.33 7.37 o -4 -11 1 131.31 132.34 12.34 o -3 -11 1 4767.71 4571.35 142.97 o -2 -11 1 9272.93 9304.90 270.83 o -1 -11 1 461.13 396.23 25.54 o 0 -11 1 317.31 287.93 16.93 o 1 -11 1 1458.63 1399.97 40.24 o 2 -11 1 3145.37 2885.59 214.22 o 3 -11 1 2184.44 2105.55 100.98 o 4 -11 1 920.16 929.48 68.89 o 5 -11 1 10.86 17.42 10.49 o 6 -11 1 174.34 191.23 67.30 o 7 -11 1 13.17 14.46 8.68 o 8 -11 1 85.49 92.85 10.50 o 9 -11 1 25.80 25.76 9.05 o 10 -11 1 172.58 150.10 16.22 o -8 -10 1 4682.73 4877.18 178.50 o -7 -10 1 1413.81 1374.81 48.23 o -6 -10 1 104.62 104.85 9.30 o -5 -10 1 4116.85 4347.96 98.57 o -4 -10 1 4319.27 4468.15 108.98 o -3 -10 1 1275.82 1318.90 49.25 o -2 -10 1 698.20 696.67 40.56 o -1 -10 1 2392.75 2412.41 62.42 o 0 -10 1 474.69 421.81 47.84 o 1 -10 1 297.65 272.91 21.57 o 2 -10 1 117.00 117.86 11.40 o 3 -10 1 12.92 29.93 13.82 o 4 -10 1 1904.14 1908.70 71.00 o 5 -10 1 769.74 700.96 31.29 o 6 -10 1 149.38 134.08 42.54 o 7 -10 1 31.80 41.00 10.43 o 8 -10 1 1179.98 1106.98 55.63 o 9 -10 1 286.85 276.72 12.81 o 10 -10 1 24.38 31.44 6.58 o 11 -10 1 42.11 42.77 6.80 o -9 -9 1 464.20 526.67 45.17 o -8 -9 1 87.35 106.66 20.86 o -7 -9 1 3266.86 3455.62 77.29 o -6 -9 1 4722.29 4622.35 143.15 o -5 -9 1 694.41 734.64 60.59 o -4 -9 1 1764.29 1757.52 47.76 o -3 -9 1 270.02 246.51 18.54 o -2 -9 1 10153.69 10233.64 209.59 o -1 -9 1 1863.42 1925.02 46.77 o 0 -9 1 35.93 46.15 18.85 o 1 -9 1 412.68 343.20 22.89 o 2 -9 1 1306.91 1139.43 218.67 o 3 -9 1 1515.43 1613.09 104.24 o 4 -9 1 8364.69 8250.34 204.22 o 5 -9 1 330.33 388.22 37.86 o 6 -9 1 392.68 364.26 20.95 o 7 -9 1 2981.36 3023.37 106.59 o 8 -9 1 2006.28 1983.87 60.98 o 9 -9 1 34.01 33.50 8.62 o 10 -9 1 476.05 485.84 17.80 o 11 -9 1 318.38 314.81 14.82 o -10 -8 1 143.38 189.26 24.50 o -9 -8 1 1535.92 1501.97 64.02 o -8 -8 1 946.95 982.46 32.27 o -7 -8 1 2348.11 2396.21 92.66 o -6 -8 1 35.81 38.51 8.99 o -5 -8 1 25.14 28.66 6.53 o -4 -8 1 5182.83 5054.37 104.27 o -3 -8 1 1567.02 1680.12 34.62 o -2 -8 1 1.16 2.70 7.01 o -1 -8 1 213.54 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