#------------------------------------------------------------------------------ #$Date: 2016-04-03 04:19:41 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181159 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/38/2223864.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_2223864_Fobs loop_ _publ_author_name 'Kim, Nam-Ho' 'Ha, Kwang' _publ_section_title ; Tetrakis(pyridine-2-carboxylato-\k^2^N,O)palladium(IV) dihydrate ; _journal_coeditor_code IS2464 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1274 _journal_volume 65 _journal_year 2009 _space_group_IT_number 86 _symmetry_space_group_name_Hall '-P 4bc' _symmetry_space_group_name_H-M 'P 42/n :2' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 11.1621 _cell_length_b 11.1621 _cell_length_c 9.5880 _exptl_crystal_F_000 636.00 _reflns_d_resolution_high 0.7506 _cod_data_source_file is2464Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' [Pd(pic)4].2H2O' _shelx_refln_list_code 4 _shelx_f_calc_maximum 153.73 _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' '-y, x+1/2, z+1/2' 'y+1/2, -x, z+1/2' '-x, -y, -z' 'x-1/2, y-1/2, -z' 'y, -x-1/2, -z-1/2' '-y-1/2, x, -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 1 0 17842.88 17205.33 433.83 o 0 2 0 6697.39 6036.85 53.34 o 2 2 0 76.02 72.88 6.51 o -1 3 0 2628.33 1806.86 35.89 o 1 3 0 6358.28 7037.55 95.98 o 3 3 0 846.84 1019.87 25.91 o -2 4 0 9459.34 8760.24 108.57 o 0 4 0 10069.29 8906.71 99.11 o 2 4 0 6288.73 6106.41 59.25 o 4 4 0 5117.72 5000.63 48.63 o -3 5 0 2103.89 2267.21 52.23 o -1 5 0 45.93 85.25 17.29 o 1 5 0 8021.23 8404.12 82.54 o 3 5 0 2506.42 2569.02 43.60 o 5 5 0 5496.30 5591.61 57.35 o -4 6 0 4242.12 4368.93 69.89 o -2 6 0 1964.83 1956.91 50.34 o 0 6 0 2560.00 2595.50 46.56 o 2 6 0 12627.53 12951.01 112.52 o 4 6 0 7076.71 7131.47 64.64 o 6 6 0 163.84 226.81 22.20 o -5 7 0 1057.80 1056.36 39.41 o -3 7 0 3283.38 3169.09 69.67 o -1 7 0 107.63 111.81 36.94 o 1 7 0 3956.68 4100.42 70.81 o 3 7 0 1073.16 1209.55 33.20 o 5 7 0 1837.75 1839.28 36.05 o 7 7 0 94.72 99.47 22.84 o -6 8 0 334.90 364.80 27.96 o -4 8 0 4517.33 4424.48 78.72 o -2 8 0 2163.27 2167.42 61.12 o 0 8 0 445.46 488.91 35.82 o 2 8 0 2618.83 2795.98 62.17 o 4 8 0 2167.14 2189.63 44.31 o 6 8 0 2499.93 2496.69 58.98 o 8 8 0 908.61 943.33 41.83 o -7 9 0 1309.84 1185.04 46.84 o -5 9 0 1369.33 1279.97 50.99 o -3 9 0 1551.30 1454.42 55.17 o -1 9 0 1231.00 1319.00 52.75 o 1 9 0 1002.02 997.20 40.27 o 3 9 0 1821.96 1855.09 43.29 o 5 9 0 3133.08 3093.63 57.38 o 7 9 0 960.99 890.55 49.02 o 9 9 0 798.31 824.58 61.81 o -8 10 0 862.76 784.04 49.59 o -6 10 0 1076.56 1043.86 45.25 o -4 10 0 1934.65 1888.83 65.00 o -2 10 0 2328.13 2325.09 70.26 o 0 10 0 1178.74 1221.81 45.83 o 2 10 0 1827.75 1890.84 53.70 o 4 10 0 861.20 907.13 43.76 o 6 10 0 1231.77 1189.10 61.18 o 8 10 0 416.35 547.60 52.86 o 10 10 0 479.40 500.83 60.39 o -9 11 0 229.24 144.59 29.08 o -7 11 0 407.11 349.86 32.27 o -5 11 0 841.94 731.14 47.08 o -3 11 0 1314.83 1186.47 55.88 o -1 11 0 852.70 928.42 43.37 o 1 11 0 275.07 249.16 27.35 o 3 11 0 527.33 532.70 39.35 o 5 11 0 339.38 272.06 42.69 o 7 11 0 390.22 158.56 152.30 o 9 11 0 248.85 95.05 124.08 o -8 12 0 226.13 246.36 37.03 o -6 12 0 234.26 232.32 38.23 o -4 12 0 695.72 642.51 45.72 o -2 12 0 577.41 654.24 39.99 o 0 12 0 848.83 831.38 53.08 o 2 12 0 459.08 459.09 38.33 o 4 12 0 264.82 280.59 32.94 o 6 12 0 809.65 846.93 89.18 o 8 12 0 127.81 57.53 79.65 o -7 13 0 321.88 320.11 54.29 o -5 13 0 147.21 92.31 28.83 o -3 13 0 461.62 450.84 54.55 o -1 13 0 912.56 815.91 64.14 o 1 13 0 864.14 786.96 80.65 o 3 13 0 130.40 67.92 39.30 o 5 13 0 570.42 623.14 81.88 o 7 13 0 538.24 566.69 82.90 o -4 14 0 363.59 369.95 65.42 o -2 14 0 516.99 554.55 58.99 o 0 14 0 937.22 927.81 55.93 o 2 14 0 277.99 322.26 73.08 o 4 14 0 246.49 31.45 24.89 o 0 1 1 12465.16 12336.57 124.73 o 1 1 1 1414.72 1204.18 11.54 o -1 2 1 11967.62 11216.95 68.41 o 0 2 1 803.94 754.13 10.62 o 1 2 1 11980.79 11578.00 77.35 o 2 2 1 4643.27 4244.39 34.31 o -2 3 1 47.15 108.07 6.70 o -1 3 1 3.10 4.11 3.66 o 0 3 1 7502.20 7289.44 50.92 o 1 3 1 41.69 50.03 6.46 o 2 3 1 1723.45 1812.63 23.96 o 3 3 1 655.79 601.21 13.52 o -3 4 1 2507.97 2478.74 26.61 o -2 4 1 567.39 554.02 11.70 o -1 4 1 130.58 169.30 7.45 o 0 4 1 704.23 668.62 13.72 o 1 4 1 6456.60 6459.67 50.12 o 2 4 1 176.44 179.91 10.26 o 3 4 1 6689.74 6807.71 48.88 o 4 4 1 5.46 3.70 5.34 o -4 5 1 4930.03 4885.06 44.06 o -3 5 1 376.17 336.95 11.31 o -2 5 1 1328.11 1349.10 23.94 o -1 5 1 183.99 154.61 9.66 o 0 5 1 3125.09 3159.50 32.53 o 1 5 1 56.09 58.30 7.20 o 2 5 1 11519.32 11501.63 81.31 o 3 5 1 308.68 268.30 12.30 o 4 5 1 4889.79 4999.15 42.68 o 5 5 1 125.67 149.65 10.89 o -5 6 1 1869.07 1880.46 33.13 o -4 6 1 3.06 3.97 5.78 o -3 6 1 3084.02 3092.22 35.86 o -2 6 1 92.30 87.17 11.51 o -1 6 1 3954.70 3925.67 45.49 o 0 6 1 2945.07 2945.96 37.79 o 1 6 1 4192.41 4235.21 42.65 o 2 6 1 45.02 50.70 8.28 o 3 6 1 4098.96 4268.32 45.12 o 4 6 1 6.17 15.65 7.11 o 5 6 1 730.83 740.24 20.60 o 6 6 1 653.34 616.98 22.53 o -6 7 1 1177.72 1247.66 39.77 o -5 7 1 166.30 154.78 15.75 o -4 7 1 2268.42 2282.22 40.95 o -3 7 1 110.73 123.66 13.72 o -2 7 1 3787.48 3745.35 53.71 o -1 7 1 56.42 62.11 12.49 o 0 7 1 1778.80 1810.98 26.89 o 1 7 1 13.16 18.89 6.92 o 2 7 1 2319.99 2262.13 30.11 o 3 7 1 203.61 190.72 13.61 o 4 7 1 1225.05 1315.47 28.87 o 5 7 1 11.85 23.53 10.00 o 6 7 1 971.73 1011.87 33.40 o 7 7 1 27.47 21.23 11.21 o -7 8 1 1047.62 1094.31 32.86 o -6 8 1 431.80 392.86 23.82 o -5 8 1 1075.00 1067.09 31.44 o -4 8 1 41.99 52.43 12.90 o -3 8 1 2561.58 2600.78 51.66 o -2 8 1 27.15 36.29 14.70 o -1 8 1 1476.05 1514.45 37.56 o 0 8 1 299.26 306.97 20.74 o 1 8 1 686.70 719.78 18.46 o 2 8 1 528.03 496.19 17.94 o 3 8 1 2729.24 2815.21 36.88 o 4 8 1 248.11 231.66 15.37 o 5 8 1 1173.64 1194.18 29.19 o 6 8 1 598.51 580.83 24.72 o 7 8 1 1151.04 1164.44 33.38 o 8 8 1 1.64 0.40 11.02 o -8 9 1 936.72 948.86 33.01 o -7 9 1 0.22 4.89 11.46 o -6 9 1 513.67 500.00 30.14 o -5 9 1 25.59 27.61 11.12 o -4 9 1 2421.03 2328.47 49.22 o -3 9 1 89.92 80.56 17.87 o -2 9 1 1517.87 1458.00 40.01 o -1 9 1 242.73 263.82 21.74 o 0 9 1 1037.62 1074.20 34.53 o 1 9 1 8.22 0.92 12.02 o 2 9 1 1651.11 1701.65 37.17 o 3 9 1 10.45 13.24 9.25 o 4 9 1 2243.77 2290.00 49.27 o 5 9 1 286.63 288.57 15.83 o 6 9 1 860.68 892.56 29.22 o 7 9 1 9.91 26.21 12.06 o 8 9 1 668.02 673.46 28.51 o 9 9 1 32.65 43.87 13.02 o -9 10 1 593.39 564.78 30.95 o -8 10 1 2.44 -9.82 9.82 o -7 10 1 885.46 899.24 33.32 o -6 10 1 48.77 29.90 13.00 o -5 10 1 642.72 638.80 30.21 o -4 10 1 0.40 -5.02 10.53 o -3 10 1 1758.79 1862.21 59.18 o -2 10 1 3.61 -4.47 12.39 o -1 10 1 855.90 928.56 33.75 o 0 10 1 5.37 -0.48 12.80 o 1 10 1 978.17 1031.77 34.62 o 2 10 1 125.07 125.35 17.42 o 3 10 1 782.37 804.23 31.11 o 4 10 1 12.80 19.42 13.55 o 5 10 1 1378.20 1408.67 44.50 o 6 10 1 0.06 -10.28 10.28 o 7 10 1 548.91 550.55 26.45 o 8 10 1 3.72 4.79 10.69 o 9 10 1 383.98 365.54 26.97 o 10 10 1 4.01 24.88 12.78 o -9 11 1 28.08 25.83 12.86 o -8 11 1 752.59 796.71 35.73 o -7 11 1 121.11 172.21 19.32 o -6 11 1 515.17 478.13 28.91 o -5 11 1 104.41 122.61 21.34 o -4 11 1 518.69 499.17 28.80 o -3 11 1 10.43 1.48 12.47 o -2 11 1 935.71 941.89 42.70 o -1 11 1 2.50 -3.37 12.03 o 0 11 1 1078.94 1040.07 36.18 o 1 11 1 90.30 86.49 15.37 o 2 11 1 524.98 544.37 28.89 o 3 11 1 42.19 62.11 16.91 o 4 11 1 920.70 920.63 37.33 o 5 11 1 108.34 106.04 22.22 o 6 11 1 955.85 926.38 44.97 o 7 11 1 0.07 -13.45 13.45 o 8 11 1 309.24 344.88 71.43 o 9 11 1 27.29 19.75 15.18 o -8 12 1 3.99 2.39 11.44 o -7 12 1 553.57 590.57 32.20 o -6 12 1 182.54 224.59 24.85 o -5 12 1 192.02 182.10 22.78 o -4 12 1 0.40 -3.85 13.17 o -3 12 1 587.28 543.24 31.07 o -2 12 1 12.89 18.02 14.46 o -1 12 1 910.56 961.66 37.59 o 0 12 1 22.56 19.90 13.24 o 1 12 1 819.64 774.20 37.74 o 2 12 1 9.33 17.33 14.70 o 3 12 1 578.92 572.99 32.54 o 4 12 1 232.97 279.11 26.34 o 5 12 1 690.00 671.92 46.53 o 6 12 1 1.39 10.68 11.02 o 7 12 1 328.44 370.08 90.67 o 8 12 1 7.61 4.86 12.92 o -7 13 1 164.64 227.45 26.70 o -6 13 1 525.72 544.33 34.28 o -5 13 1 9.88 16.14 14.74 o -4 13 1 418.33 460.15 42.69 o -3 13 1 6.33 7.41 9.54 o -2 13 1 898.21 823.37 68.36 o -1 13 1 156.69 153.40 19.84 o 0 13 1 693.92 679.32 33.71 o 1 13 1 32.02 20.26 14.75 o 2 13 1 556.95 500.59 35.57 o 3 13 1 2.82 2.28 13.82 o 4 13 1 402.49 25.16 15.59 o 5 13 1 1.15 -10.44 10.58 o 6 13 1 270.24 169.63 86.88 o 7 13 1 65.40 14.30 32.27 o -4 14 1 33.98 15.86 15.69 o -3 14 1 455.41 548.64 41.61 o -2 14 1 1.90 8.50 8.72 o -1 14 1 452.47 462.94 44.60 o 0 14 1 1.79 9.43 12.31 o 1 14 1 284.43 304.68 34.29 o 2 14 1 13.97 3.64 13.38 o 3 14 1 242.18 166.69 37.65 o 4 14 1 30.80 32.85 22.77 o 0 0 2 2431.58 2033.80 32.76 o 0 1 2 186.95 304.97 9.30 o 1 1 2 2197.99 2579.40 26.00 o -1 2 2 131.93 213.72 9.05 o 0 2 2 3639.19 3604.52 29.35 o 1 2 2 14304.71 12121.54 79.74 o 2 2 2 23633.13 20821.04 198.41 o -2 3 2 31.71 57.61 6.21 o -1 3 2 4469.32 4620.87 36.88 o 0 3 2 20.15 0.67 4.66 o 1 3 2 2912.83 3092.43 31.76 o 2 3 2 4776.09 4125.06 39.32 o 3 3 2 6859.67 6980.45 50.53 o -3 4 2 711.26 632.72 15.37 o -2 4 2 587.73 554.30 12.36 o -1 4 2 21.83 28.90 5.28 o 0 4 2 3624.61 3771.85 36.61 o 1 4 2 136.38 90.86 7.82 o 2 4 2 13559.01 13273.79 92.96 o 3 4 2 568.48 585.06 15.41 o 4 4 2 1822.70 1895.79 26.52 o -4 5 2 31.09 46.16 7.78 o -3 5 2 1354.75 1403.95 22.21 o -2 5 2 596.74 581.96 16.48 o -1 5 2 5298.67 5414.41 44.81 o 0 5 2 113.71 100.14 8.54 o 1 5 2 2275.29 2316.46 32.25 o 2 5 2 319.69 302.73 14.82 o 3 5 2 5349.55 5430.45 57.60 o 4 5 2 153.77 169.45 11.50 o 5 5 2 200.85 221.41 12.90 o -5 6 2 254.16 249.02 14.70 o -4 6 2 3737.35 3727.57 47.26 o -3 6 2 32.66 21.63 6.15 o -2 6 2 5062.37 5136.87 47.74 o -1 6 2 130.25 125.80 8.50 o 0 6 2 4851.43 4957.44 48.02 o 1 6 2 201.73 201.15 13.10 o 2 6 2 1767.33 1736.92 30.66 o 3 6 2 0.56 7.08 8.14 o 4 6 2 1704.25 1791.05 27.25 o 5 6 2 57.45 50.39 9.75 o 6 6 2 2040.00 2121.47 38.58 o -6 7 2 106.97 111.30 16.19 o -5 7 2 1991.64 1939.96 47.86 o -4 7 2 64.69 66.00 12.76 o -3 7 2 4746.26 4763.58 55.29 o -2 7 2 3.00 1.04 6.02 o -1 7 2 2872.39 2918.47 40.23 o 0 7 2 522.49 457.08 17.36 o 1 7 2 1966.66 1965.66 33.62 o 2 7 2 34.37 33.02 10.31 o 3 7 2 2492.08 2521.07 40.44 o 4 7 2 54.65 45.83 9.88 o 5 7 2 663.42 663.00 21.65 o 6 7 2 28.72 26.80 10.40 o 7 7 2 2165.10 2163.71 47.50 o -7 8 2 0.05 6.06 11.67 o -6 8 2 2392.63 2422.79 51.06 o -5 8 2 529.89 502.37 26.22 o -4 8 2 1201.17 1242.35 36.65 o -3 8 2 189.50 192.68 18.89 o -2 8 2 4013.67 4058.11 62.20 o -1 8 2 15.84 15.98 11.34 o 0 8 2 3003.78 3055.31 49.30 o 1 8 2 196.70 199.33 17.48 o 2 8 2 978.06 1036.59 27.60 o 3 8 2 95.99 118.76 13.71 o 4 8 2 680.51 782.74 26.38 o 5 8 2 134.91 147.20 13.78 o 6 8 2 439.62 457.97 22.18 o 7 8 2 56.60 47.64 13.65 o 8 8 2 1005.42 1003.88 39.74 o -8 9 2 10.13 5.91 11.17 o -7 9 2 1084.46 1046.86 41.15 o -6 9 2 217.70 238.73 20.79 o -5 9 2 434.65 417.06 23.76 o -4 9 2 101.29 136.95 17.90 o -3 9 2 1108.48 1109.96 35.83 o -2 9 2 177.32 209.06 22.76 o -1 9 2 1366.13 1308.19 42.18 o 0 9 2 6.64 13.07 14.32 o 1 9 2 280.62 306.21 24.90 o 2 9 2 200.27 181.47 18.34 o 3 9 2 490.88 522.99 26.55 o 4 9 2 307.95 341.00 22.96 o 5 9 2 368.92 396.78 22.10 o 6 9 2 12.67 24.60 11.03 o 7 9 2 932.77 916.65 30.98 o 8 9 2 98.10 130.01 16.60 o 9 9 2 641.21 635.69 34.20 o -9 10 2 3.42 -0.67 7.94 o -8 10 2 796.01 796.70 37.81 o -7 10 2 7.90 17.73 11.39 o -6 10 2 684.93 675.24 32.03 o -5 10 2 2.89 5.36 12.40 o -4 10 2 8.80 8.86 11.72 o -3 10 2 9.70 12.07 15.05 o -2 10 2 971.98 987.35 40.01 o -1 10 2 51.00 47.92 16.72 o 0 10 2 461.95 486.68 30.12 o 1 10 2 73.56 70.21 17.37 o 2 10 2 894.11 920.93 37.04 o 3 10 2 14.63 7.12 12.81 o 4 10 2 2430.24 2588.56 65.33 o 5 10 2 65.40 62.73 14.31 o 6 10 2 812.30 830.89 29.28 o 7 10 2 15.88 12.98 11.06 o 8 10 2 667.22 676.57 34.50 o 9 10 2 16.28 17.56 10.29 o 10 10 2 372.06 396.00 31.66 o -9 11 2 623.49 686.28 38.80 o -8 11 2 6.84 3.04 8.99 o -7 11 2 533.32 439.50 31.26 o -6 11 2 15.81 28.01 13.02 o -5 11 2 256.48 271.30 27.05 o -4 11 2 1.15 4.47 14.66 o -3 11 2 232.00 210.89 25.69 o -2 11 2 0.66 -8.96 13.56 o -1 11 2 1221.27 1238.77 45.38 o 0 11 2 4.70 21.76 14.70 o 1 11 2 1218.20 1212.39 44.23 o 2 11 2 8.78 12.74 14.55 o 3 11 2 2434.67 2423.26 60.07 o 4 11 2 20.10 35.77 17.30 o 5 11 2 1095.78 1166.20 49.23 o 6 11 2 0.03 13.30 15.12 o 7 11 2 388.31 365.62 110.17 o 8 11 2 5.89 1.27 16.23 o 9 11 2 312.99 217.41 35.39 o -8 12 2 569.43 565.85 36.39 o -7 12 2 13.64 1.14 12.70 o -6 12 2 641.17 598.07 36.07 o -5 12 2 14.81 -2.42 14.36 o -4 12 2 515.53 491.81 32.54 o -3 12 2 0.35 4.62 17.66 o -2 12 2 1181.90 1210.90 47.81 o -1 12 2 14.50 21.48 16.37 o 0 12 2 1002.53 1024.73 43.72 o 1 12 2 47.13 57.80 17.89 o 2 12 2 943.08 1013.16 42.57 o 3 12 2 5.49 12.70 20.13 o 4 12 2 1042.76 1085.49 45.72 o 5 12 2 25.25 9.83 14.80 o 6 12 2 227.59 205.79 136.37 o 7 12 2 1.01 3.68 12.20 o 8 12 2 423.47 459.82 50.65 o -6 13 2 2.05 -7.69 13.92 o -5 13 2 659.41 651.74 44.64 o -4 13 2 3.65 -7.79 7.79 o -3 13 2 480.66 411.68 53.58 o -2 13 2 6.04 4.06 11.73 o -1 13 2 596.05 498.91 177.68 o 0 13 2 7.31 8.35 13.84 o 1 13 2 286.98 293.60 28.67 o 2 13 2 9.34 17.51 13.53 o 3 13 2 424.93 360.03 32.63 o 4 13 2 0.65 20.81 19.23 o 5 13 2 325.79 133.94 163.91 o 6 13 2 1.47 6.48 12.09 o -4 14 2 350.92 23.61 32.28 o -3 14 2 31.17 2.73 10.21 o -2 14 2 376.69 460.79 54.09 o -1 14 2 8.04 0.04 9.10 o 0 14 2 266.91 271.54 44.54 o 1 14 2 1.20 11.37 14.67 o 2 14 2 318.17 341.52 36.59 o 3 14 2 3.23 13.33 12.59 o 4 14 2 292.42 119.82 136.39 o 0 1 3 2819.60 2876.14 29.69 o 1 1 3 1122.86 948.95 18.33 o -1 2 3 4849.02 4681.17 42.66 o 0 2 3 4.41 6.77 4.56 o 1 2 3 1995.22 1923.20 25.11 o 2 2 3 4467.52 4285.46 42.08 o -2 3 3 8335.22 8228.70 62.73 o -1 3 3 233.02 216.53 10.05 o 0 3 3 2905.25 2970.45 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