#------------------------------------------------------------------------------ #$Date: 2016-04-03 00:05:17 +0300 (Sun, 03 Apr 2016) $ #$Revision: 180957 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/37/2203754.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_2203754_Fobs loop_ _publ_author_name 'Xu, Li' 'Li, Yi-Zhi' 'Chen, Xue-Tai' 'Ji, Xing-Xiang' _publ_section_title ; Bis[2-oxopyridine N-oxide(1--)-\k^2^O,O']palladium(II) ; _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m769 _journal_page_last m770 _journal_volume 60 _journal_year 2004 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 94.940 _cell_angle_gamma 90.000 _cell_length_a 6.9370 _cell_length_b 8.6740 _cell_length_c 17.4910 _exptl_crystal_F_000 640.00 _reflns_d_resolution_high 0.8107 _cod_data_source_file hb6027Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 001124C in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 271.06 _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+1/2, -z+1/2' '-x, -y, -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 1 0 0 13929.91 15802.20 152.41 o 2 0 0 54.21 50.17 14.41 o 3 0 0 10167.34 10041.63 311.87 o 4 0 0 18325.08 18388.68 214.27 o 5 0 0 386.62 387.32 38.01 o 6 0 0 15.94 8.90 36.43 o 7 0 0 2264.03 2183.76 145.13 o 8 0 0 936.97 811.69 119.87 o 1 1 0 297.59 409.60 16.85 o 2 1 0 6629.10 7080.71 80.58 o 3 1 0 3195.36 3478.53 90.96 o 4 1 0 133.63 133.33 17.32 o 5 1 0 735.72 742.17 31.83 o 6 1 0 331.80 332.03 42.76 o 7 1 0 248.72 298.37 56.84 o 8 1 0 42.96 0.00 52.72 o 0 2 0 0.78 14.56 15.41 o 1 2 0 84.24 91.75 12.59 o 2 2 0 368.81 367.94 18.60 o 3 2 0 105.63 86.67 15.40 o 4 2 0 411.74 460.66 26.16 o 5 2 0 74.51 57.36 25.22 o 6 2 0 507.92 522.71 47.62 o 7 2 0 1.25 0.00 41.84 o 8 2 0 31.76 0.00 52.67 o 1 3 0 3554.79 3270.83 41.25 o 2 3 0 5883.70 5559.77 60.35 o 3 3 0 7037.52 7541.09 179.20 o 4 3 0 91.90 105.33 21.11 o 5 3 0 2023.24 1976.03 57.51 o 6 3 0 2158.72 2043.22 75.26 o 7 3 0 514.35 540.36 81.13 o 8 3 0 53.01 0.00 82.20 o 0 4 0 6810.63 6093.61 97.02 o 1 4 0 3516.31 3353.41 47.57 o 2 4 0 85.49 79.82 22.24 o 3 4 0 1463.07 1466.06 37.45 o 4 4 0 2840.32 2668.75 93.93 o 5 4 0 1326.97 1313.38 63.28 o 6 4 0 33.06 25.26 68.92 o 7 4 0 752.51 595.54 71.40 o 1 5 0 465.71 464.73 32.25 o 2 5 0 1195.11 1166.25 39.98 o 3 5 0 748.62 753.66 50.77 o 4 5 0 0.09 0.00 32.38 o 5 5 0 88.70 91.31 69.57 o 6 5 0 235.62 200.80 57.81 o 7 5 0 92.91 57.12 60.98 o 0 6 0 1773.28 1819.88 75.91 o 1 6 0 416.72 443.11 37.21 o 2 6 0 127.46 122.14 35.65 o 3 6 0 856.92 865.40 59.95 o 4 6 0 433.52 432.98 49.78 o 5 6 0 2.89 3.21 39.26 o 6 6 0 63.24 16.75 72.35 o 7 6 0 142.69 98.06 99.96 o 1 7 0 2328.55 2234.96 63.63 o 2 7 0 3484.73 3540.60 106.60 o 3 7 0 989.97 952.47 62.36 o 4 7 0 58.49 34.27 39.35 o 5 7 0 533.03 442.87 69.78 o 6 7 0 739.34 695.74 87.87 o 0 8 0 758.43 768.82 69.03 o 1 8 0 1278.48 1357.16 68.80 o 2 8 0 0.04 0.00 37.08 o 3 8 0 555.76 576.67 73.87 o 4 8 0 625.93 573.66 75.23 o 5 8 0 303.43 307.85 107.24 o 1 9 0 14.95 0.00 40.70 o 2 9 0 14.36 35.85 44.32 o 3 9 0 11.63 9.10 55.12 o 4 9 0 0.55 30.68 59.86 o 0 10 0 322.20 208.49 93.75 o 1 10 0 155.86 149.13 54.25 o 2 10 0 23.31 15.49 51.11 o 3 10 0 38.23 113.00 68.24 o -8 1 1 411.46 386.44 67.92 o -7 1 1 1598.91 1524.73 73.67 o -6 1 1 22.37 2.92 33.17 o -5 1 1 401.22 469.08 35.43 o -4 1 1 7407.90 7799.60 96.34 o -3 1 1 12210.77 13578.86 176.16 o -2 1 1 2656.80 2928.18 74.07 o -1 1 1 649.71 695.64 34.11 o 0 1 1 17387.82 18411.78 314.66 o 1 1 1 12197.36 12084.51 97.91 o 2 1 1 3621.54 3532.18 44.67 o 3 1 1 965.94 1000.93 26.75 o 4 1 1 5667.69 5943.80 58.79 o 5 1 1 701.13 752.81 32.14 o 6 1 1 845.78 771.95 53.37 o 7 1 1 41.41 0.00 46.88 o 8 1 1 427.17 393.63 86.48 o -8 2 1 260.54 194.43 64.48 o -7 2 1 22.46 0.00 37.13 o -6 2 1 571.77 598.39 52.64 o -5 2 1 6121.85 6333.96 111.84 o -4 2 1 3117.45 3211.90 92.07 o -3 2 1 694.17 725.31 28.38 o -2 2 1 6780.65 6807.01 63.65 o -1 2 1 45949.51 45416.02 222.42 o 0 2 1 1716.74 1651.59 32.08 o 1 2 1 577.41 585.09 30.75 o 2 2 1 4266.47 4075.67 96.59 o 3 2 1 11045.32 11033.94 288.81 o 4 2 1 1791.52 1832.24 40.38 o 5 2 1 710.22 704.28 41.44 o 6 2 1 4122.15 3782.67 134.29 o 7 2 1 1154.81 1190.06 87.10 o 8 2 1 122.57 76.61 57.50 o -8 3 1 167.36 118.71 99.32 o -7 3 1 253.74 172.75 54.87 o -6 3 1 430.88 412.21 48.89 o -5 3 1 210.24 231.90 32.92 o -4 3 1 1532.63 1707.07 49.56 o -3 3 1 2968.15 3205.71 78.41 o -2 3 1 3204.37 3278.71 64.44 o -1 3 1 2318.02 2190.47 36.19 o 0 3 1 397.60 407.79 23.80 o 1 3 1 3349.79 3166.11 40.20 o 2 3 1 235.18 236.74 20.04 o 3 3 1 6332.31 6726.52 149.78 o 4 3 1 1795.93 1949.64 53.25 o 5 3 1 971.75 1048.80 47.35 o 6 3 1 127.92 78.64 35.46 o 7 3 1 178.26 205.89 56.87 o 8 3 1 185.15 30.40 87.76 o -7 4 1 0.82 0.00 51.91 o -6 4 1 52.38 26.89 46.95 o -5 4 1 346.74 318.09 43.86 o -4 4 1 507.37 605.28 63.38 o -3 4 1 246.98 231.69 22.96 o -2 4 1 1227.53 1219.56 53.76 o -1 4 1 653.76 626.60 27.50 o 0 4 1 615.78 537.10 39.09 o 1 4 1 901.35 920.64 28.56 o 2 4 1 1112.87 1086.91 33.81 o 3 4 1 1327.39 1360.35 35.79 o 4 4 1 23.65 35.78 25.87 o 5 4 1 191.16 182.54 39.24 o 6 4 1 207.98 172.35 51.55 o 7 4 1 113.22 61.04 51.84 o -7 5 1 791.48 750.90 139.99 o -6 5 1 403.26 360.07 64.32 o -5 5 1 6.66 0.00 31.54 o -4 5 1 1526.07 1573.24 68.77 o -3 5 1 1740.89 1687.44 48.93 o -2 5 1 1739.04 1738.13 45.54 o -1 5 1 355.51 356.65 26.33 o 0 5 1 4470.87 4168.54 46.68 o 1 5 1 4228.41 4143.31 106.23 o 2 5 1 1600.68 1611.30 42.59 o 3 5 1 904.01 879.47 56.15 o 4 5 1 1954.80 1709.42 91.61 o 5 5 1 1906.25 1809.08 72.19 o 6 5 1 170.40 84.88 75.56 o 7 5 1 148.48 144.23 66.72 o -7 6 1 22.65 0.00 62.81 o -6 6 1 690.27 660.62 130.57 o -5 6 1 880.16 861.49 62.58 o -4 6 1 361.94 447.04 50.30 o -3 6 1 202.37 216.31 35.64 o -2 6 1 3322.20 3186.74 72.23 o -1 6 1 2719.45 2560.39 55.50 o 0 6 1 2002.63 1941.71 55.46 o 1 6 1 321.99 382.22 35.74 o 2 6 1 2220.85 2305.33 65.23 o 3 6 1 2212.55 2176.61 75.53 o 4 6 1 484.61 486.81 51.82 o 5 6 1 109.82 67.69 42.58 o 6 6 1 537.04 410.98 98.04 o 7 6 1 438.07 374.17 78.57 o -6 7 1 48.19 0.00 68.06 o -5 7 1 23.34 0.00 53.76 o -4 7 1 185.10 97.56 44.54 o -3 7 1 138.65 63.37 38.74 o -2 7 1 96.17 28.76 39.21 o -1 7 1 99.09 124.61 40.56 o 0 7 1 300.07 298.23 39.05 o 1 7 1 499.31 562.67 45.38 o 2 7 1 254.34 243.66 44.00 o 3 7 1 0.04 0.00 43.24 o 4 7 1 27.50 0.00 36.47 o 5 7 1 144.96 55.82 48.93 o 6 7 1 1.23 0.00 75.99 o -5 8 1 389.21 433.24 101.89 o -4 8 1 184.93 123.76 59.03 o -3 8 1 96.87 32.50 41.18 o -2 8 1 425.41 375.10 51.71 o -1 8 1 1238.43 1302.49 56.29 o 0 8 1 280.99 335.22 41.89 o 1 8 1 153.46 118.68 40.83 o 2 8 1 582.00 634.37 60.99 o 3 8 1 376.29 361.95 121.80 o 4 8 1 14.63 23.22 53.50 o 5 8 1 84.68 0.00 60.06 o -4 9 1 423.49 349.85 73.41 o -3 9 1 1299.31 1244.30 77.69 o -2 9 1 529.56 621.53 64.12 o -1 9 1 112.96 110.02 47.41 o 0 9 1 479.06 518.54 60.55 o 1 9 1 900.53 998.04 72.09 o 2 9 1 240.32 205.32 65.35 o 3 9 1 77.34 80.40 55.52 o 4 9 1 438.90 510.30 81.77 o -3 10 1 19.98 15.39 63.01 o -2 10 1 247.16 234.64 59.38 o -1 10 1 305.30 371.81 61.72 o 0 10 1 109.61 140.91 68.38 o 1 10 1 63.33 44.40 53.02 o 2 10 1 348.67 399.65 62.17 o -8 0 2 169.83 124.58 81.77 o -7 0 2 2444.21 2283.08 150.26 o -6 0 2 6586.38 6649.34 248.30 o -5 0 2 808.90 856.57 64.24 o -4 0 2 4738.47 4908.06 401.56 o -3 0 2 20062.16 22226.12 454.65 o -2 0 2 12878.40 14108.89 133.87 o -1 0 2 165.99 247.26 19.83 o 0 0 2 13203.55 13193.33 136.14 o 1 0 2 71011.45 66522.77 347.62 o 2 0 2 6591.83 6528.79 118.80 o 3 0 2 538.93 546.94 35.17 o 4 0 2 4228.94 3982.74 113.66 o 5 0 2 4095.49 4087.04 107.88 o 6 0 2 15.55 0.00 46.66 o 7 0 2 27.66 0.00 59.51 o 8 0 2 182.82 134.42 81.34 o -8 1 2 397.99 237.86 62.35 o -7 1 2 143.18 133.54 42.84 o -6 1 2 102.44 92.67 31.10 o -5 1 2 1009.48 1026.23 48.63 o -4 1 2 5619.35 6007.32 96.58 o -3 1 2 4319.79 4911.29 81.65 o -2 1 2 2708.21 3035.29 47.88 o -1 1 2 7386.92 8251.44 109.42 o 0 1 2 3295.30 3165.80 33.82 o 1 1 2 493.41 388.55 29.75 o 2 1 2 4842.18 5070.36 51.70 o 3 1 2 6297.97 6461.71 112.38 o 4 1 2 2374.73 2583.03 41.79 o 5 1 2 1034.85 1035.97 40.34 o 6 1 2 151.57 102.07 34.27 o 7 1 2 660.09 657.67 70.21 o 8 1 2 245.26 241.86 60.95 o -8 2 2 0.72 0.00 60.36 o -7 2 2 87.83 44.60 42.20 o -6 2 2 32.09 9.97 34.26 o -5 2 2 11.61 12.36 25.21 o -4 2 2 177.90 179.05 22.09 o -3 2 2 1092.16 1182.86 40.66 o -2 2 2 77.01 104.72 14.24 o -1 2 2 17795.44 18852.46 165.28 o 0 2 2 3473.21 3612.41 43.04 o 1 2 2 372.57 368.04 33.61 o 2 2 2 1658.03 1588.14 51.81 o 3 2 2 3107.65 2935.71 100.18 o 4 2 2 128.12 151.36 18.66 o 5 2 2 89.48 116.80 26.08 o 6 2 2 205.80 212.47 36.65 o 7 2 2 19.96 0.00 46.46 o 8 2 2 81.03 26.87 54.53 o -8 3 2 499.99 535.93 78.56 o -7 3 2 3.45 0.00 48.25 o -6 3 2 418.58 420.93 49.59 o -5 3 2 2722.02 2678.53 78.64 o -4 3 2 2797.46 2898.28 60.99 o -3 3 2 602.64 668.25 52.09 o -2 3 2 2456.99 2432.54 41.74 o -1 3 2 13589.72 13160.03 85.32 o 0 3 2 1423.15 1360.91 35.04 o 1 3 2 86.69 106.16 14.95 o 2 3 2 3179.16 3001.21 60.55 o 3 3 2 5900.22 5653.44 97.82 o 4 3 2 3499.19 3412.69 122.36 o 5 3 2 70.60 45.58 26.11 o 6 3 2 937.70 896.76 55.58 o 7 3 2 1136.59 1039.44 85.77 o 8 3 2 292.97 256.43 101.46 o -7 4 2 443.86 331.15 62.14 o -6 4 2 1196.78 1206.21 85.70 o -5 4 2 175.42 128.96 46.59 o -4 4 2 1019.47 1074.60 48.61 o -3 4 2 1901.92 1969.56 48.15 o -2 4 2 3563.81 3460.03 55.50 o -1 4 2 468.91 460.47 30.43 o 0 4 2 1023.83 993.93 28.01 o 1 4 2 7538.85 7086.00 64.52 o 2 4 2 8593.84 8229.50 280.41 o 3 4 2 69.55 36.73 26.53 o 4 4 2 1457.62 1411.33 47.72 o 5 4 2 4437.94 4242.56 97.83 o 6 4 2 1402.95 1352.60 83.26 o 7 4 2 3.55 8.04 50.93 o -7 5 2 18.37 0.00 65.29 o -6 5 2 206.56 145.91 55.23 o -5 5 2 339.32 340.84 58.12 o -4 5 2 228.21 131.81 36.74 o -3 5 2 771.32 803.12 41.29 o -2 5 2 182.11 145.96 25.12 o -1 5 2 787.56 780.74 34.10 o 0 5 2 2199.98 2090.38 40.30 o 1 5 2 848.31 886.31 38.93 o 2 5 2 907.86 859.82 37.78 o 3 5 2 945.71 936.01 76.84 o 4 5 2 778.57 812.30 56.66 o 5 5 2 57.51 39.53 38.26 o 6 5 2 125.37 76.79 51.97 o 7 5 2 150.97 96.25 94.18 o -7 6 2 74.12 58.59 66.77 o -6 6 2 254.04 172.53 78.77 o -5 6 2 206.65 109.67 52.56 o -4 6 2 115.38 133.49 92.47 o -3 6 2 609.71 711.31 48.03 o -2 6 2 934.14 902.47 41.18 o -1 6 2 138.81 97.79 26.04 o 0 6 2 1275.79 1179.02 60.95 o 1 6 2 1945.43 1880.06 55.89 o 2 6 2 609.70 607.28 47.79 o 3 6 2 84.52 38.98 35.17 o 4 6 2 451.65 471.74 50.60 o 5 6 2 368.45 313.16 50.19 o 6 6 2 112.49 64.06 59.27 o -6 7 2 164.07 17.22 59.99 o -5 7 2 1302.53 1130.63 86.87 o -4 7 2 1210.09 1069.03 64.91 o -3 7 2 338.29 298.41 39.66 o -2 7 2 772.32 769.60 50.05 o -1 7 2 2751.11 2604.31 67.04 o 0 7 2 1628.56 1591.92 56.52 o 1 7 2 128.52 99.53 41.96 o 2 7 2 942.12 971.58 63.93 o 3 7 2 1752.58 1662.69 71.24 o 4 7 2 841.95 934.06 65.41 o 5 7 2 2.45 0.00 42.60 o 6 7 2 158.24 37.06 65.65 o -5 8 2 136.77 109.59 92.47 o -4 8 2 265.40 288.75 62.05 o -3 8 2 1421.11 1408.09 72.46 o -2 8 2 1195.03 1182.72 65.86 o -1 8 2 71.44 49.57 30.80 o 0 8 2 681.06 748.48 51.54 o 1 8 2 801.33 894.70 66.96 o 2 8 2 648.44 645.28 61.46 o 3 8 2 2.07 0.00 45.45 o 4 8 2 111.86 95.13 54.17 o 5 8 2 300.47 386.99 56.13 o -4 9 2 0.35 0.00 70.00 o -3 9 2 3.74 0.69 44.14 o -2 9 2 21.04 64.22 44.29 o -1 9 2 25.88 14.68 43.36 o 0 9 2 12.52 0.00 43.32 o 1 9 2 6.54 38.47 45.70 o 2 9 2 0.35 0.00 55.44 o 3 9 2 6.70 31.02 56.01 o 4 9 2 1.19 77.47 60.87 o -2 10 2 357.59 443.37 66.41 o -1 10 2 3.59 5.25 66.61 o 0 10 2 70.45 22.59 69.99 o 1 10 2 275.41 370.92 63.08 o 2 10 2 230.20 152.85 69.98 o -8 1 3 30.72 61.28 59.40 o -7 1 3 694.96 800.58 70.02 o -6 1 3 2497.91 2356.68 67.05 o -5 1 3 1227.51 1294.05 58.98 o -4 1 3 417.56 494.40 34.36 o -3 1 3 11059.67 12566.59 126.30 o -2 1 3 7468.77 8251.96 102.94 o -1 1 3 634.90 763.17 35.47 o 0 1 3 3914.28 4126.03 131.21 o 1 1 3 6155.84 5671.29 76.17 o 2 1 3 2922.55 2596.53 64.00 o 3 1 3 3801.04 3728.67 52.79 o 4 1 3 73.67 77.43 18.78 o 5 1 3 1711.33 1662.40 51.65 o 6 1 3 248.38 319.08 71.07 o 7 1 3 347.63 268.68 56.10 o 8 1 3 107.87 84.53 67.21 o -8 2 3 837.50 720.68 89.34 o -7 2 3 1415.27 1350.63 74.40 o -6 2 3 46.35 35.00 34.77 o -5 2 3 1364.19 1451.85 56.75 o -4 2 3 6798.25 6673.85 73.00 o -3 2 3 6252.17 6555.39 64.47 o -2 2 3 8.99 1.37 12.21 o -1 2 3 11087.66 11262.87 171.67 o 0 2 3 73472.40 70804.20 357.90 o 1 2 3 8406.84 7914.66 100.00 o 2 2 3 236.43 282.26 31.58 o 3 2 3 3602.07 3468.92 83.50 o 4 2 3 9483.32 9101.82 169.74 o 5 2 3 955.39 924.55 45.36 o 6 2 3 81.21 72.65 26.07 o 7 2 3 1292.33 1181.46 111.31 o 8 2 3 1222.62 1152.20 94.23 o -8 3 3 0.21 8.13 62.39 o -7 3 3 95.85 81.69 51.31 o -6 3 3 71.64 28.35 35.83 o -5 3 3 294.76 285.94 35.26 o -4 3 3 130.79 150.43 24.59 o -3 3 3 2090.12 2238.10 40.59 o -2 3 3 3033.89 3051.43 46.90 o -1 3 3 86.71 52.13 15.58 o 0 3 3 675.65 673.57 28.82 o 1 3 3 735.81 718.40 39.17 o 2 3 3 4746.59 4337.54 188.15 o 3 3 3 401.67 333.77 42.22 o 4 3 3 0.89 10.51 27.21 o 5 3 3 423.15 431.89 44.08 o 6 3 3 839.71 899.31 48.55 o 7 3 3 123.43 123.02 57.01 o -7 4 3 0.19 0.00 57.32 o -6 4 3 16.17 0.00 45.84 o -5 4 3 12.88 0.00 43.14 o -4 4 3 485.80 478.78 38.37 o -3 4 3 145.53 174.80 21.13 o -2 4 3 46.57 51.52 19.35 o -1 4 3 411.07 436.14 25.44 o 0 4 3 436.18 476.48 29.21 o 1 4 3 249.47 224.36 29.97 o 2 4 3 77.29 123.50 36.31 o 3 4 3 460.20 511.51 42.34 o 4 4 3 406.44 373.28 45.59 o 5 4 3 283.96 303.44 44.99 o 6 4 3 0.30 0.00 35.51 o 7 4 3 91.83 46.53 57.78 o -7 5 3 209.70 169.88 67.21 o -6 5 3 1786.66 1745.60 102.46 o -5 5 3 813.53 848.89 76.43 o -4 5 3 12.89 21.71 35.10 o -3 5 3 1478.83 1419.48 47.79 o -2 5 3 6060.99 6045.83 79.20 o -1 5 3 1290.27 1188.04 39.93 o 0 5 3 312.15 374.68 31.43 o 1 5 3 5787.35 5784.62 78.97 o 2 5 3 8558.12 8136.40 203.78 o 3 5 3 2804.68 2729.70 78.16 o 4 5 3 166.35 132.00 47.52 o 5 5 3 1630.52 1517.54 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