#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/22/2202272.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_2202272_Fobs loop_ _publ_author_name 'Reger, Daniel L.' 'Smith, Delia M. Ciurtin' 'Shimizu, Ken D.' 'Smith, Mark D.' _publ_section_title ; [N,N'-Bis(2-pyridylmethyl)oxamidato]palladium(II) monohydrate chloroform hemisolvate ; _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m652 _journal_page_last m654 _journal_volume 59 _journal_year 2003 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 80.233 _cell_angle_beta 89.126 _cell_angle_gamma 82.418 _cell_length_a 7.3145 _cell_length_b 10.2252 _cell_length_c 21.7212 _exptl_crystal_F_000 900.00 _reflns_d_resolution_high 0.7998 _[local]_cod_data_source_file ac6053Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' dcdr1s in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 286.46 _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 4828.68 5561.89 90.34 o 2 0 0 14603.12 15749.69 251.83 o 3 0 0 11261.16 12113.16 195.95 o 4 0 0 1035.36 1112.05 23.71 o 5 0 0 9470.00 9578.92 159.55 o 6 0 0 620.38 636.61 18.30 o 7 0 0 1291.46 1274.73 37.32 o 8 0 0 1434.32 1510.14 45.87 o 9 0 0 19.15 27.53 11.51 o -8 1 0 596.49 568.65 25.02 o -7 1 0 971.49 941.28 25.18 o -6 1 0 1182.93 1156.69 27.52 o -5 1 0 1762.84 1898.14 46.65 o -4 1 0 6958.85 6875.50 115.33 o -3 1 0 1599.46 1729.86 32.32 o -2 1 0 47418.99 46159.18 1321.65 o -1 1 0 17314.87 18309.65 850.00 o 0 1 0 39.55 51.15 1.52 o 1 1 0 1881.90 2212.86 45.88 o 2 1 0 60262.14 55422.47 2823.48 o 3 1 0 2224.18 2177.40 39.29 o 4 1 0 1997.51 2122.66 40.00 o 5 1 0 669.09 613.31 16.65 o 6 1 0 296.25 293.59 11.47 o 7 1 0 818.19 807.45 22.79 o 8 1 0 63.97 55.49 10.08 o 9 1 0 2.51 -3.06 5.06 o -8 2 0 0.90 6.51 8.61 o -7 2 0 107.90 124.27 8.46 o -6 2 0 371.37 366.93 13.68 o -5 2 0 2492.07 2571.99 49.42 o -4 2 0 65.65 77.91 5.60 o -3 2 0 4368.62 4806.00 81.55 o -2 2 0 8406.21 9004.31 146.25 o -1 2 0 1095.99 1288.91 23.30 o 0 2 0 2655.76 2944.23 40.54 o 1 2 0 3634.26 3614.93 59.91 o 2 2 0 18334.67 19026.26 303.52 o 3 2 0 8870.59 9303.02 151.62 o 4 2 0 1339.50 1449.27 29.20 o 5 2 0 2993.32 3029.54 56.12 o 6 2 0 2907.01 2902.67 103.45 o 7 2 0 1153.72 1165.97 28.99 o 8 2 0 3339.33 3667.27 89.39 o 9 2 0 26.41 41.74 12.41 o -8 3 0 143.22 168.18 21.32 o -7 3 0 1909.34 1938.35 53.56 o -6 3 0 5101.87 5163.90 93.09 o -5 3 0 655.27 642.68 53.49 o -4 3 0 10232.71 10783.64 178.13 o -3 3 0 18624.16 19311.27 310.76 o -2 3 0 10492.32 10853.70 176.26 o -1 3 0 14708.16 14731.64 292.63 o 0 3 0 2.99 -1.61 2.39 o 1 3 0 6058.03 6431.68 208.87 o 2 3 0 8208.83 7923.06 129.22 o 3 3 0 2288.24 2310.82 41.82 o 4 3 0 13871.15 14553.92 236.39 o 5 3 0 396.65 393.09 12.56 o 6 3 0 6356.79 6575.46 114.29 o 7 3 0 1913.13 1863.95 79.93 o 8 3 0 84.20 96.40 15.22 o 9 3 0 693.89 785.64 48.15 o -8 4 0 319.96 381.01 32.74 o -7 4 0 1218.11 1346.52 42.35 o -6 4 0 62.73 73.99 13.46 o -5 4 0 1973.32 1984.32 59.96 o -4 4 0 331.80 332.36 11.37 o -3 4 0 329.49 370.54 11.09 o -2 4 0 714.06 732.38 18.00 o -1 4 0 91.99 87.83 13.81 o 0 4 0 5648.40 5701.22 94.72 o 1 4 0 155.22 150.61 5.67 o 2 4 0 2415.76 2575.20 45.72 o 3 4 0 288.15 318.86 9.58 o 4 4 0 1.78 23.46 4.82 o 5 4 0 25.15 38.92 4.67 o 6 4 0 196.66 217.61 9.99 o 7 4 0 182.38 194.61 13.45 o 8 4 0 294.49 339.06 28.93 o -7 5 0 509.32 568.71 33.64 o -6 5 0 183.40 183.00 13.24 o -5 5 0 0.18 1.66 3.96 o -4 5 0 2138.07 2075.46 52.74 o -3 5 0 2329.55 2225.18 54.91 o -2 5 0 679.32 669.97 13.83 o -1 5 0 9189.41 9181.84 125.18 o 0 5 0 181.42 192.95 7.21 o 1 5 0 17948.92 18540.53 298.29 o 2 5 0 5845.37 6164.04 103.49 o 3 5 0 68.44 95.45 5.23 o 4 5 0 6713.22 6652.57 142.25 o 5 5 0 1586.57 1631.51 34.40 o 6 5 0 1014.84 985.19 32.72 o 7 5 0 2080.72 2136.27 58.83 o 8 5 0 133.57 137.45 19.02 o -7 6 0 1570.52 1753.77 42.31 o -6 6 0 202.86 173.33 10.85 o -5 6 0 6161.89 6345.60 107.89 o -4 6 0 1939.59 1958.99 116.23 o -3 6 0 2948.92 2913.63 53.32 o -2 6 0 4132.52 4116.78 60.81 o -1 6 0 773.20 698.60 14.45 o 0 6 0 19314.18 19559.23 315.62 o 1 6 0 4890.03 5020.67 86.48 o 2 6 0 4942.67 4847.71 83.93 o 3 6 0 6045.02 6306.87 107.53 o 4 6 0 90.52 106.02 10.36 o 5 6 0 3219.34 3213.12 78.07 o 6 6 0 275.43 251.37 15.36 o 7 6 0 34.95 45.95 14.22 o 8 6 0 673.50 792.95 49.15 o -6 7 0 181.55 186.28 11.57 o -5 7 0 42.71 44.36 6.89 o -4 7 0 5.08 9.25 3.88 o -3 7 0 1107.91 1116.77 26.58 o -2 7 0 250.80 254.50 10.45 o -1 7 0 361.74 365.19 12.12 o 0 7 0 199.15 189.43 13.21 o 1 7 0 713.71 674.75 17.75 o 2 7 0 4.02 9.20 2.85 o 3 7 0 370.31 355.27 11.93 o 4 7 0 63.12 53.19 7.89 o 5 7 0 2289.50 2337.37 61.94 o 6 7 0 410.92 374.74 19.76 o 7 7 0 166.77 165.79 13.92 o 8 7 0 4.77 8.71 8.41 o -6 8 0 0.23 10.70 4.90 o -5 8 0 1818.64 1898.88 65.16 o -4 8 0 762.29 682.32 21.27 o -3 8 0 1150.19 1063.41 26.64 o -2 8 0 10017.32 9831.68 203.04 o -1 8 0 7.34 15.79 4.95 o 0 8 0 1065.23 1106.31 26.99 o 1 8 0 2462.67 2489.59 48.75 o 2 8 0 6.35 11.59 3.53 o 3 8 0 11107.75 10413.74 697.30 o 4 8 0 720.40 696.28 31.08 o 5 8 0 2513.55 2490.66 66.25 o 6 8 0 1013.04 994.76 36.10 o 7 8 0 321.29 304.37 19.28 o -5 9 0 63.78 63.80 7.79 o -4 9 0 1683.15 1664.88 38.79 o -3 9 0 4742.16 4549.86 129.54 o -2 9 0 29.31 35.94 8.26 o -1 9 0 1629.00 1642.84 45.82 o 0 9 0 2000.61 1956.31 51.21 o 1 9 0 1114.42 1119.59 35.30 o 2 9 0 5591.05 5742.40 128.44 o 3 9 0 79.97 83.34 9.54 o 4 9 0 442.33 448.01 30.58 o 5 9 0 1322.38 1279.46 101.21 o 6 9 0 507.89 544.60 26.03 o 7 9 0 511.20 500.18 37.19 o -4 10 0 252.73 212.65 15.71 o -3 10 0 85.81 90.78 10.68 o -2 10 0 91.95 101.97 17.52 o -1 10 0 677.41 596.76 42.10 o 0 10 0 27.40 30.83 7.07 o 1 10 0 435.36 428.29 19.99 o 2 10 0 63.83 72.92 9.19 o 3 10 0 577.65 614.56 25.87 o 4 10 0 9.46 31.57 9.86 o 5 10 0 444.53 439.72 28.53 o 6 10 0 569.09 550.84 27.11 o -3 11 0 1097.39 1137.21 39.97 o -2 11 0 2.25 3.50 4.97 o -1 11 0 2518.92 2478.06 97.40 o 0 11 0 1679.11 1851.86 52.66 o 1 11 0 2585.64 2661.05 102.31 o 2 11 0 1394.58 1446.75 67.07 o 3 11 0 1.92 16.08 6.58 o 4 11 0 2046.85 2061.64 91.95 o 5 11 0 1172.03 1229.79 43.99 o -1 12 0 300.76 295.72 28.13 o 0 12 0 1279.43 1295.49 64.87 o 1 12 0 1232.67 1287.48 64.77 o 2 12 0 0.14 11.61 8.51 o 3 12 0 1013.69 1070.35 57.66 o -3 -12 1 0.25 -3.40 7.61 o -2 -12 1 1312.36 1406.71 68.67 o -1 -12 1 361.89 406.04 32.94 o 0 -12 1 691.43 680.13 44.05 o 1 -12 1 706.04 751.51 46.55 o -5 -11 1 37.50 43.70 9.87 o -4 -11 1 111.74 141.47 25.03 o -3 -11 1 0.12 4.91 5.36 o -2 -11 1 1092.58 1024.33 36.62 o -1 -11 1 656.16 672.12 41.14 o 0 -11 1 146.84 177.49 20.52 o 1 -11 1 6.51 16.02 6.24 o 2 -11 1 135.69 152.32 13.00 o 3 -11 1 46.56 61.25 9.91 o -6 -10 1 190.28 194.90 16.28 o -5 -10 1 595.82 612.16 28.03 o -4 -10 1 2961.96 3065.40 80.20 o -3 -10 1 13.84 17.64 6.32 o -2 -10 1 3295.83 3348.28 83.13 o -1 -10 1 750.33 691.14 90.30 o 0 -10 1 317.75 343.79 17.53 o 1 -10 1 5002.22 5077.71 114.70 o 2 -10 1 45.72 52.72 8.85 o 3 -10 1 2445.42 2423.47 65.56 o 4 -10 1 259.24 252.49 17.09 o -7 -9 1 199.49 200.13 16.53 o -6 -9 1 1346.88 1283.62 44.08 o -5 -9 1 1141.09 1147.97 39.65 o -4 -9 1 174.69 181.94 13.76 o -3 -9 1 2385.76 2314.19 61.76 o -2 -9 1 700.65 647.25 61.62 o -1 -9 1 845.85 872.55 31.03 o 0 -9 1 129.96 134.64 8.13 o 1 -9 1 114.64 111.07 10.11 o 2 -9 1 533.51 542.33 23.07 o 3 -9 1 1111.34 1025.80 31.78 o 4 -9 1 391.27 389.26 16.05 o 5 -9 1 428.87 473.28 18.84 o -7 -8 1 207.57 202.14 25.48 o -6 -8 1 16.12 34.63 8.14 o -5 -8 1 201.71 164.05 13.36 o -4 -8 1 943.95 900.73 31.46 o -3 -8 1 2.92 2.96 10.11 o -2 -8 1 4074.34 4004.78 92.80 o -1 -8 1 6.66 13.75 3.56 o 0 -8 1 44.80 47.69 5.15 o 1 -8 1 30.94 34.22 4.84 o 2 -8 1 86.04 95.30 7.69 o 3 -8 1 1693.83 1612.46 35.50 o 4 -8 1 1107.89 1165.23 29.53 o 5 -8 1 795.83 793.74 24.51 o 6 -8 1 1475.99 1515.26 43.80 o -8 -7 1 1270.52 1419.01 47.88 o -7 -7 1 611.95 640.84 28.29 o -6 -7 1 2261.99 2315.88 63.47 o -5 -7 1 5034.81 5153.48 118.16 o -4 -7 1 1862.74 1738.51 49.10 o -3 -7 1 5126.69 5166.55 134.34 o -2 -7 1 290.55 247.63 9.50 o -1 -7 1 1827.49 1837.00 37.10 o 0 -7 1 15551.46 15374.54 251.18 o 1 -7 1 1879.67 1867.12 37.92 o 2 -7 1 2717.78 2601.88 41.78 o 3 -7 1 271.90 291.98 11.74 o 4 -7 1 2085.01 2086.64 43.33 o 5 -7 1 5493.61 5714.99 100.08 o 6 -7 1 238.90 218.06 12.46 o -8 -6 1 249.76 246.15 17.01 o -7 -6 1 1920.11 1943.06 56.35 o -6 -6 1 333.98 327.87 17.85 o -5 -6 1 54.30 50.40 7.53 o -4 -6 1 1692.35 1656.22 45.28 o -3 -6 1 114.74 123.34 6.54 o -2 -6 1 6257.21 6196.56 105.30 o -1 -6 1 478.96 434.10 12.54 o 0 -6 1 716.64 840.11 19.77 o 1 -6 1 534.69 470.20 11.24 o 2 -6 1 90.09 85.64 5.16 o 3 -6 1 2647.23 2527.77 40.94 o 4 -6 1 191.61 152.76 14.92 o 5 -6 1 14.75 29.13 8.61 o 6 -6 1 14.07 34.94 10.51 o 7 -6 1 469.51 459.30 23.45 o -8 -5 1 7.67 9.90 5.10 o -7 -5 1 386.44 408.99 20.28 o -6 -5 1 162.07 156.69 13.41 o -5 -5 1 1568.84 1579.45 44.03 o -4 -5 1 3.03 12.99 3.96 o -3 -5 1 98.47 106.27 5.34 o -2 -5 1 5075.71 5358.79 90.92 o -1 -5 1 5289.71 5410.46 91.36 o 0 -5 1 6175.91 6177.02 103.64 o 1 -5 1 1026.52 1044.73 18.65 o 2 -5 1 5719.45 5421.54 113.90 o 3 -5 1 2253.99 2133.76 41.61 o 4 -5 1 1742.16 1663.06 35.01 o 5 -5 1 1041.62 1089.17 34.12 o 6 -5 1 68.43 65.80 8.89 o 7 -5 1 1140.45 1196.08 60.87 o -8 -4 1 1.43 4.60 5.13 o -7 -4 1 3296.79 3400.97 117.38 o -6 -4 1 2420.95 2487.70 49.43 o -5 -4 1 1464.73 1479.82 31.27 o -4 -4 1 8467.74 8618.89 143.17 o -3 -4 1 6734.78 6884.06 148.10 o -2 -4 1 19638.05 19648.79 336.81 o -1 -4 1 10202.49 10515.88 170.68 o 0 -4 1 1148.66 1344.48 21.39 o 1 -4 1 12544.84 12737.76 255.14 o 2 -4 1 5105.74 5085.72 86.50 o 3 -4 1 7335.56 7243.79 121.64 o 4 -4 1 1825.94 1761.93 35.93 o 5 -4 1 46.44 47.60 5.23 o 6 -4 1 3711.88 3714.32 288.76 o 7 -4 1 839.35 804.64 52.11 o 8 -4 1 635.59 598.94 41.74 o -9 -3 1 200.17 159.27 21.02 o -8 -3 1 472.46 497.50 43.45 o -7 -3 1 334.43 350.39 15.34 o -6 -3 1 1395.24 1358.71 30.73 o -5 -3 1 2906.73 2958.31 55.05 o -4 -3 1 2505.49 2662.59 48.82 o -3 -3 1 2102.51 2314.60 41.84 o -2 -3 1 2331.45 2283.06 58.45 o -1 -3 1 515.00 499.38 11.02 o 0 -3 1 6999.13 7407.77 99.63 o 1 -3 1 84.77 69.51 4.10 o 2 -3 1 733.65 917.88 19.31 o 3 -3 1 77.85 137.43 6.16 o 4 -3 1 261.67 262.64 9.81 o 5 -3 1 440.31 426.58 18.01 o 6 -3 1 36.46 47.36 6.85 o 7 -3 1 138.80 126.99 10.97 o 8 -3 1 143.60 148.36 21.02 o -9 -2 1 190.35 253.47 25.13 o -8 -2 1 295.85 280.94 16.77 o -7 -2 1 958.80 950.38 47.63 o -6 -2 1 1008.73 962.13 46.11 o -5 -2 1 80.92 82.69 6.04 o -4 -2 1 9647.24 9952.37 163.74 o -3 -2 1 275.93 222.64 7.18 o -2 -2 1 1517.69 1584.00 31.45 o -1 -2 1 8686.25 8956.22 175.25 o 0 -2 1 593.30 760.62 18.22 o 1 -2 1 9863.59 10499.63 168.89 o 2 -2 1 588.56 662.66 17.07 o 3 -2 1 4.36 12.71 2.39 o 4 -2 1 11074.90 11446.98 187.98 o 5 -2 1 577.97 547.71 15.77 o 6 -2 1 5866.43 6033.69 106.30 o 7 -2 1 233.22 226.17 11.11 o 8 -2 1 491.37 482.52 34.84 o -9 -1 1 0.40 20.02 9.81 o -8 -1 1 3974.40 4120.22 142.75 o -7 -1 1 2359.68 2349.53 60.21 o -6 -1 1 1163.97 1177.51 28.96 o -5 -1 1 11638.08 11906.82 196.22 o -4 -1 1 109.88 115.04 9.63 o -3 -1 1 4630.50 4669.69 78.76 o -2 -1 1 3791.05 4016.71 66.72 o -1 -1 1 4636.71 5602.47 91.60 o 1 -1 1 91.32 80.79 2.89 o 2 -1 1 20852.33 20807.18 649.45 o 3 -1 1 4401.34 4414.36 74.81 o 4 -1 1 379.31 360.30 11.01 o 5 -1 1 6920.66 6996.79 119.13 o 6 -1 1 1205.22 1244.77 28.94 o 7 -1 1 220.04 201.18 10.45 o 8 -1 1 1705.93 1759.49 51.67 o -9 0 1 372.33 421.05 31.83 o -8 0 1 399.23 385.32 15.64 o -7 0 1 898.70 825.93 33.05 o -6 0 1 50.03 51.36 5.37 o -5 0 1 274.11 295.02 10.77 o -4 0 1 40.66 66.11 4.50 o -3 0 1 191.59 245.48 8.40 o -2 0 1 27494.36 29618.72 470.51 o -1 0 1 488.49 423.89 9.53 o 1 0 1 1575.00 1741.38 29.47 o 2 0 1 1621.24 2085.86 36.30 o 3 0 1 1641.55 1856.39 34.15 o 4 0 1 344.60 393.62 11.47 o 5 0 1 3.39 7.51 3.78 o 6 0 1 1120.02 1088.49 26.10 o 7 0 1 134.50 129.20 10.44 o 8 0 1 95.73 109.15 11.94 o 9 0 1 84.47 105.70 11.81 o -8 1 1 1074.45 1035.50 34.82 o -7 1 1 476.33 477.45 16.56 o -6 1 1 1540.59 1434.45 108.07 o -5 1 1 7806.72 7968.91 134.51 o -4 1 1 6138.31 6599.37 111.06 o -3 1 1 2739.74 2579.40 45.75 o -2 1 1 82061.82 61812.30 1686.51 o -1 1 1 1807.06 2016.29 34.10 o 0 1 1 26404.82 23765.31 498.10 o 1 1 1 4794.78 5224.04 85.93 o 2 1 1 39946.17 37616.65 1034.78 o 3 1 1 20092.21 20719.08 331.48 o 4 1 1 1706.70 1652.44 32.44 o 5 1 1 2532.13 2504.94 47.74 o 6 1 1 1011.54 988.90 30.88 o 7 1 1 2660.36 2657.13 53.68 o 8 1 1 2842.35 3093.99 83.59 o 9 1 1 120.26 119.91 12.55 o -8 2 1 139.58 159.07 19.82 o -7 2 1 940.51 965.98 32.33 o -6 2 1 5149.42 5190.61 113.43 o -5 2 1 235.18 229.20 9.59 o -4 2 1 19316.64 20818.56 335.39 o -3 2 1 16720.08 17607.54 283.20 o -2 2 1 4583.65 4563.38 86.27 o -1 2 1 23202.37 23254.57 730.78 o 0 2 1 45.79 61.36 2.68 o 1 2 1 14946.01 15015.67 789.63 o 2 2 1 54284.23 48538.14 1527.19 o 3 2 1 1962.41 2085.21 37.88 o 4 2 1 6074.46 6358.52 106.90 o 5 2 1 377.72 389.34 12.58 o 6 2 1 5816.32 6026.59 105.62 o 7 2 1 228.88 230.77 11.14 o 8 2 1 140.58 167.71 13.54 o 9 2 1 65.79 62.07 16.02 o -8 3 1 402.19 423.35 32.74 o -7 3 1 0.33 6.40 4.59 o -6 3 1 35.24 47.96 15.72 o -5 3 1 1631.89 1600.16 70.02 o -4 3 1 30.29 18.74 3.50 o -3 3 1 2513.31 2671.32 54.42 o -2 3 1 295.52 280.30 7.92 o -1 3 1 2515.06 2507.36 36.50 o 0 3 1 651.55 623.48 13.18 o 1 3 1 435.06 459.22 10.58 o 2 3 1 3828.29 4224.40 71.17 o 3 3 1 2500.46 2559.16 45.93 o 4 3 1 212.66 222.00 8.75 o 5 3 1 112.77 114.46 10.11 o 6 3 1 0.36 3.26 4.23 o 7 3 1 435.22 451.18 15.97 o 8 3 1 574.65 622.67 39.74 o 9 3 1 77.53 71.98 15.42 o -8 4 1 535.33 566.08 25.74 o -7 4 1 1342.42 1417.01 44.02 o -6 4 1 1286.26 1333.24 40.27 o -5 4 1 256.38 269.35 29.43 o -4 4 1 10930.72 11214.24 218.47 o -3 4 1 963.15 854.17 19.36 o -2 4 1 3128.03 3372.02 49.17 o -1 4 1 19547.63 19850.04 263.14 o 0 4 1 3016.31 2918.62 50.73 o 1 4 1 28623.39 26315.23 1096.04 o 2 4 1 2920.78 3135.40 54.83 o 3 4 1 35.83 34.83 3.54 o 4 4 1 9109.60 9377.45 155.23 o 5 4 1 1983.12 2040.50 56.99 o 6 4 1 5524.92 5831.43 102.92 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