#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/79/2227907.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2227907_Fobs loop_ _publ_author_name 'Mohd Tajuddin, Amalina' 'Bahron, Hadariah' 'Wan Ibrahim, Wan Nazihah' 'Yamin, Bohari M.' _publ_section_title ; Bis{2-[1-(benzylimino)ethyl]phenolato}palladium(II) ; _journal_coeditor_code PV2311 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1100 _journal_volume 66 _journal_year 2010 _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 110.558 _cell_angle_gamma 90.000 _cell_length_a 11.1875 _cell_length_b 9.4460 _cell_length_c 11.9843 _exptl_crystal_F_000 568.00 _reflns_d_resolution_high 0.8256 _[local]_cod_data_source_file pv2311Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' baru89m in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 193.74 _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 7908.79 7888.64 332.43 o 8 0 0 486.66 441.98 36.75 o 10 0 0 576.14 578.30 29.53 o 12 0 0 303.08 339.53 20.63 o 1 1 0 10435.62 10311.61 316.92 o 2 1 0 12943.72 12946.55 387.09 o 3 1 0 1807.89 1582.41 114.71 o 4 1 0 1346.11 1292.00 67.18 o 5 1 0 6892.91 6562.65 333.34 o 6 1 0 11.24 13.99 1.72 o 7 1 0 1202.88 1197.91 37.77 o 8 1 0 24.65 30.90 3.54 o 9 1 0 778.23 769.27 36.33 o 10 1 0 5.07 2.25 3.03 o 11 1 0 470.12 489.57 18.68 o 12 1 0 48.13 50.41 5.31 o 0 2 0 220.15 192.27 9.15 o 1 2 0 1385.96 709.30 68.91 o 2 2 0 37534.92 33728.27 1113.98 o 3 2 0 1987.83 2014.23 61.38 o 4 2 0 7374.48 7391.17 221.97 o 5 2 0 208.10 195.78 8.69 o 6 2 0 1532.42 1367.72 36.31 o 7 2 0 48.46 49.56 3.18 o 8 2 0 1907.55 1846.98 72.92 o 9 2 0 1.67 4.58 2.81 o 10 2 0 732.31 733.86 24.14 o 11 2 0 3.35 -0.71 3.16 o 12 2 0 427.17 477.81 18.84 o 1 3 0 5.04 16.41 3.44 o 2 3 0 8.49 8.89 2.82 o 3 3 0 6083.34 5961.38 254.01 o 4 3 0 262.13 259.85 10.47 o 5 3 0 10.03 3.89 1.92 o 6 3 0 79.21 74.33 4.39 o 7 3 0 2558.70 2299.27 170.04 o 8 3 0 12.77 9.51 2.29 o 9 3 0 772.77 745.82 23.14 o 10 3 0 4.16 3.15 3.27 o 11 3 0 508.54 509.74 21.48 o 12 3 0 21.66 21.45 4.74 o 2 4 0 1146.30 1035.44 33.52 o 3 4 0 0.23 1.59 1.78 o 4 4 0 3765.94 3352.69 243.24 o 5 4 0 413.74 392.46 15.34 o 6 4 0 2514.79 2271.79 167.78 o 7 4 0 14.62 13.77 3.80 o 8 4 0 1707.69 1511.68 115.03 o 9 4 0 14.24 20.93 4.18 o 10 4 0 669.21 644.65 21.74 o 11 4 0 3.52 0.18 3.38 o 2 5 0 706.42 690.39 24.86 o 3 5 0 85.86 59.92 4.98 o 4 5 0 64.79 65.26 4.50 o 5 5 0 1851.00 1798.49 79.78 o 6 5 0 74.89 79.17 5.46 o 7 5 0 146.98 137.92 7.74 o 8 5 0 10.66 10.67 3.09 o 9 5 0 1272.84 1105.52 87.46 o 10 5 0 4.00 8.38 3.43 o 11 5 0 602.10 567.83 19.50 o 1 6 0 0.04 3.96 1.55 o 2 6 0 902.30 874.27 40.03 o 4 6 0 2212.27 2116.98 93.15 o 5 6 0 226.56 192.87 9.54 o 6 6 0 1832.03 1483.71 112.40 o 7 6 0 104.08 95.30 6.56 o 8 6 0 464.19 442.74 21.73 o 9 6 0 78.89 61.80 6.91 o 10 6 0 644.84 638.73 20.32 o 1 7 0 1608.71 1568.24 96.32 o 2 7 0 1.38 0.21 2.51 o 3 7 0 482.89 413.23 19.39 o 4 7 0 75.27 82.50 5.77 o 5 7 0 572.20 531.70 26.63 o 6 7 0 39.80 41.78 4.58 o 7 7 0 1549.87 1447.78 51.56 o 8 7 0 2.26 7.61 3.40 o 9 7 0 299.80 315.21 19.63 o 10 7 0 1.11 7.38 4.16 o 0 8 0 2049.11 1877.86 246.05 o 1 8 0 185.23 191.19 11.39 o 3 8 0 231.53 204.40 10.23 o 4 8 0 1021.05 962.68 35.58 o 5 8 0 77.11 70.05 5.65 o 6 8 0 659.05 650.03 25.67 o 7 8 0 16.84 13.20 3.56 o 8 8 0 701.25 667.83 34.65 o 9 8 0 0.00 2.02 4.75 o 1 9 0 491.25 449.14 20.25 o 2 9 0 29.55 25.57 4.63 o 3 9 0 1538.53 1577.25 64.23 o 4 9 0 100.18 80.31 11.91 o 5 9 0 735.59 696.69 35.51 o 6 9 0 12.62 18.88 6.35 o 7 9 0 373.85 368.62 17.31 o 0 10 0 1923.17 1861.10 106.38 o 1 10 0 12.99 14.93 5.23 o 2 10 0 700.24 705.69 32.21 o 3 10 0 1.39 7.55 4.08 o 4 10 0 805.95 765.59 32.42 o 5 10 0 49.36 40.45 5.77 o 6 10 0 504.98 517.95 24.05 o 1 11 0 392.15 389.35 20.61 o 2 11 0 28.11 28.53 8.57 o 3 11 0 146.85 175.67 12.43 o -11 0 1 405.20 422.84 23.52 o -9 0 1 234.19 188.35 12.46 o -7 0 1 2846.04 3052.58 158.38 o -5 0 1 2978.81 2818.47 121.32 o -3 0 1 38.83 59.90 4.21 o -1 0 1 17378.12 14961.46 529.27 o 3 0 1 14134.24 14320.17 608.43 o 5 0 1 4709.94 4821.94 189.76 o 9 0 1 650.29 543.18 34.44 o 11 0 1 167.29 180.72 13.19 o -12 1 1 365.68 372.25 15.59 o -11 1 1 27.68 28.71 4.26 o -10 1 1 785.94 800.15 27.66 o -9 1 1 0.02 6.60 3.04 o -8 1 1 1930.38 1817.05 57.04 o -7 1 1 201.02 201.08 8.37 o -6 1 1 4084.61 4164.40 101.96 o -5 1 1 1690.21 1837.77 52.70 o -4 1 1 3101.29 2883.91 88.62 o -3 1 1 2097.15 2119.42 66.71 o -2 1 1 13841.47 13830.61 457.84 o -1 1 1 169.83 136.90 9.92 o 0 1 1 7818.56 8113.33 363.99 o 1 1 1 1434.08 1495.12 58.30 o 2 1 1 207.23 181.09 5.62 o 3 1 1 829.98 857.43 24.26 o 4 1 1 3141.81 2972.58 71.75 o 5 1 1 123.94 124.04 4.75 o 6 1 1 2591.81 2276.22 117.96 o 7 1 1 46.22 42.15 3.45 o 8 1 1 802.46 563.15 46.84 o 9 1 1 0.48 1.86 2.57 o 10 1 1 385.13 411.27 15.80 o 11 1 1 0.14 0.96 3.51 o 12 1 1 199.58 243.07 11.61 o -12 2 1 2.47 5.93 4.07 o -11 2 1 407.37 431.19 21.20 o -10 2 1 197.94 183.73 10.00 o -9 2 1 1299.56 1288.08 42.03 o -8 2 1 0.72 4.14 2.08 o -7 2 1 713.34 629.51 24.69 o -6 2 1 296.87 340.92 10.38 o -5 2 1 1374.99 1324.45 57.37 o -4 2 1 1927.77 1992.86 177.15 o -3 2 1 6329.44 6031.26 198.04 o -2 2 1 2441.36 2503.55 78.81 o -1 2 1 2345.68 2417.99 69.54 o 0 2 1 14540.55 14364.23 1335.26 o 1 2 1 13491.85 13702.83 422.33 o 2 2 1 1732.47 1800.61 52.31 o 3 2 1 6082.81 6016.01 166.38 o 4 2 1 2430.32 2467.79 69.07 o 5 2 1 6627.46 6545.79 185.88 o 6 2 1 18.06 12.24 1.77 o 7 2 1 1618.61 1556.40 41.59 o 8 2 1 10.17 11.22 4.07 o 9 2 1 791.77 809.62 27.24 o 10 2 1 9.69 10.02 3.84 o 11 2 1 754.86 803.60 41.83 o 12 2 1 25.51 34.27 4.75 o -12 3 1 665.39 636.80 26.34 o -11 3 1 0.94 1.17 4.89 o -10 3 1 886.78 884.81 27.42 o -9 3 1 116.02 96.94 5.50 o -8 3 1 1061.47 982.43 31.35 o -7 3 1 192.31 185.71 9.00 o -6 3 1 1246.79 1113.63 42.63 o -5 3 1 173.41 154.51 8.78 o -4 3 1 9069.35 8313.54 596.05 o -3 3 1 1275.80 1262.65 40.53 o -2 3 1 777.63 675.70 22.18 o -1 3 1 945.53 1032.60 28.83 o 0 3 1 7534.15 7996.91 274.75 o 1 3 1 1615.92 1713.27 54.74 o 2 3 1 15377.96 16103.90 505.27 o 3 3 1 64.22 75.56 3.54 o 4 3 1 1073.13 989.27 30.09 o 5 3 1 44.48 34.05 2.88 o 6 3 1 1075.79 1074.36 34.28 o 7 3 1 70.42 68.88 3.77 o 8 3 1 1132.99 1102.31 30.55 o 9 3 1 61.62 63.54 4.26 o 10 3 1 475.94 506.30 27.02 o 11 3 1 9.86 13.37 3.79 o -12 4 1 0.68 1.53 4.14 o -11 4 1 748.21 731.01 23.87 o -10 4 1 39.53 42.03 6.28 o -9 4 1 612.71 621.80 27.21 o -8 4 1 3.49 3.04 2.81 o -7 4 1 979.57 909.09 33.87 o -6 4 1 3.37 2.08 2.38 o -5 4 1 2619.71 2159.90 73.62 o -4 4 1 156.95 156.75 7.32 o -3 4 1 3750.39 3521.72 250.58 o -2 4 1 901.10 1014.39 30.36 o -1 4 1 3160.83 3071.74 98.89 o 0 4 1 104.17 125.62 5.29 o 1 4 1 3743.50 3820.57 135.38 o 2 4 1 737.57 763.65 25.65 o 3 4 1 4761.56 4823.78 151.76 o 4 4 1 110.92 102.98 8.26 o 5 4 1 1247.57 1136.67 39.98 o 6 4 1 312.61 278.97 10.71 o 7 4 1 2977.75 2875.14 97.43 o 8 4 1 9.58 8.17 2.40 o 9 4 1 1944.86 1785.16 66.38 o 10 4 1 48.47 52.58 6.06 o 11 4 1 579.14 615.77 33.96 o -11 5 1 3.04 3.52 3.82 o -10 5 1 919.97 835.89 26.44 o -9 5 1 30.16 19.41 3.95 o -8 5 1 1344.84 1312.03 54.84 o -7 5 1 52.44 44.84 4.27 o -6 5 1 2627.46 2448.36 82.91 o -5 5 1 4.30 7.20 2.69 o -4 5 1 1215.11 1065.13 37.61 o -3 5 1 3.60 5.40 1.63 o -2 5 1 7915.76 8377.39 250.97 o -1 5 1 0.39 6.12 1.73 o 0 5 1 986.76 945.85 39.43 o 1 5 1 826.53 806.56 26.49 o 2 5 1 1580.62 1366.35 132.57 o 3 5 1 152.41 131.41 11.35 o 4 5 1 4245.65 4278.76 144.19 o 5 5 1 19.14 17.17 2.90 o 6 5 1 399.67 396.10 16.14 o 7 5 1 327.40 337.52 14.49 o 8 5 1 451.45 449.34 21.41 o 9 5 1 7.52 6.03 2.62 o 10 5 1 757.23 751.90 24.56 o 11 5 1 1.26 3.39 3.21 o -11 6 1 250.78 284.68 11.76 o -10 6 1 22.98 23.93 5.69 o -9 6 1 814.49 756.26 29.59 o -8 6 1 86.15 73.34 5.72 o -7 6 1 1334.38 1284.98 74.45 o -6 6 1 6.96 5.03 2.86 o -5 6 1 1149.13 1031.00 40.95 o -4 6 1 379.03 367.16 14.97 o -3 6 1 2338.60 2212.53 161.63 o -2 6 1 381.71 372.68 32.20 o -1 6 1 3532.71 3713.29 113.35 o 0 6 1 9.87 13.96 3.20 o 1 6 1 580.62 534.05 20.24 o 2 6 1 875.37 859.96 34.75 o 3 6 1 1306.72 1252.89 44.17 o 4 6 1 140.12 130.48 7.14 o 5 6 1 2411.56 2102.76 116.44 o 6 6 1 99.57 86.80 6.06 o 7 6 1 1028.74 994.75 46.76 o 8 6 1 16.07 8.69 3.09 o 9 6 1 930.83 851.90 41.43 o 10 6 1 54.66 51.16 7.94 o -10 7 1 329.31 344.77 16.52 o -9 7 1 6.07 11.54 3.99 o -8 7 1 1343.10 1322.16 48.21 o -7 7 1 0.08 8.00 3.36 o -6 7 1 2009.63 1938.78 106.98 o -5 7 1 199.32 172.42 11.15 o -4 7 1 3158.28 2920.96 99.03 o -3 7 1 306.78 275.65 20.73 o -2 7 1 416.58 396.18 15.35 o -1 7 1 72.00 64.95 9.92 o 0 7 1 2297.22 2317.66 127.80 o 1 7 1 31.81 33.19 4.08 o 2 7 1 550.58 548.89 27.17 o 4 7 1 101.07 106.17 6.65 o 5 7 1 48.41 43.96 4.51 o 6 7 1 984.97 981.34 36.27 o 7 7 1 0.70 2.54 3.05 o 8 7 1 466.43 443.36 18.98 o 9 7 1 40.19 34.14 7.87 o -9 8 1 358.41 345.92 16.51 o -8 8 1 0.93 6.12 4.46 o -7 8 1 505.07 491.53 20.73 o -6 8 1 1.93 -0.86 3.00 o -5 8 1 1027.95 999.35 42.27 o -4 8 1 13.44 18.85 4.27 o -3 8 1 718.38 694.82 30.62 o -2 8 1 10.82 14.29 3.52 o 0 8 1 272.65 269.06 14.40 o 2 8 1 59.95 64.83 6.16 o 3 8 1 503.93 510.30 20.60 o 4 8 1 26.36 20.84 3.47 o 5 8 1 898.13 872.03 32.85 o 6 8 1 11.34 10.10 3.86 o 7 8 1 717.55 717.96 28.15 o 8 8 1 0.00 2.85 3.32 o -8 9 1 387.57 407.03 18.78 o -7 9 1 0.49 2.44 3.70 o -6 9 1 702.23 708.53 41.79 o -5 9 1 11.06 9.88 4.24 o -4 9 1 672.79 695.56 52.66 o -3 9 1 4.65 12.18 4.50 o -2 9 1 1525.88 1619.41 65.79 o -1 9 1 58.25 48.20 7.22 o 0 9 1 553.10 481.74 32.37 o 1 9 1 4.75 0.97 3.40 o 2 9 1 427.34 411.44 20.38 o 3 9 1 2.12 -0.82 3.32 o 4 9 1 367.57 386.00 17.00 o 5 9 1 18.85 15.20 4.13 o 6 9 1 306.34 336.50 19.58 o 7 9 1 8.27 10.23 3.64 o -6 10 1 21.62 22.63 5.33 o -5 10 1 199.03 204.13 13.24 o -4 10 1 40.71 42.95 6.00 o -3 10 1 250.80 294.30 16.58 o -2 10 1 31.73 34.54 5.75 o -1 10 1 717.49 716.85 32.55 o 0 10 1 154.87 126.54 10.76 o 1 10 1 479.23 473.70 23.29 o 2 10 1 10.31 6.83 4.31 o 3 10 1 1434.12 1414.48 83.22 o 4 10 1 8.86 1.10 5.25 o 5 10 1 269.23 276.32 15.98 o -3 11 1 0.03 8.14 4.73 o -2 11 1 544.71 567.00 27.62 o -1 11 1 0.04 -4.86 8.75 o 0 11 1 466.92 486.85 24.31 o 1 11 1 1.14 -1.81 3.91 o 2 11 1 520.07 544.71 31.28 o 3 11 1 45.54 43.26 6.74 o -12 0 2 893.08 913.05 56.50 o -10 0 2 1340.11 1289.75 59.78 o -8 0 2 1177.49 1030.69 58.97 o -6 0 2 2.80 13.76 3.10 o -4 0 2 2045.30 1989.75 107.71 o -2 0 2 188.08 205.53 12.33 o 0 0 2 615.30 608.78 45.03 o 2 0 2 4899.71 5229.55 203.92 o 4 0 2 3687.75 3817.50 276.14 o 6 0 2 2440.61 2612.18 103.11 o 8 0 2 449.28 360.61 32.78 o 10 0 2 716.60 781.03 68.97 o -13 1 2 494.68 517.05 22.47 o -12 1 2 38.33 33.37 5.14 o -11 1 2 602.18 603.33 24.39 o -10 1 2 34.10 35.99 4.75 o -9 1 2 1557.69 1529.43 53.96 o -8 1 2 4.37 12.82 3.24 o -7 1 2 2089.98 2034.05 69.53 o -6 1 2 35.40 41.09 2.97 o -5 1 2 1898.44 1751.12 48.92 o -4 1 2 59.98 61.98 3.13 o -3 1 2 3457.84 3529.95 133.18 o -2 1 2 4.32 4.31 2.18 o -1 1 2 7953.19 8581.93 368.45 o 0 1 2 374.27 400.69 12.59 o 1 1 2 15598.75 15907.67 461.58 o 2 1 2 0.27 3.90 1.32 o 3 1 2 4166.18 3985.93 163.07 o 4 1 2 72.52 70.30 6.36 o 5 1 2 4510.69 4672.77 151.93 o 6 1 2 202.55 186.19 7.43 o 7 1 2 1519.85 1483.01 56.72 o 8 1 2 432.37 452.60 16.39 o 9 1 2 689.18 694.84 24.03 o 10 1 2 0.65 3.84 2.94 o 11 1 2 500.84 554.80 20.80 o -13 2 2 0.21 2.21 4.15 o -12 2 2 461.77 484.66 20.88 o -11 2 2 41.67 33.06 4.77 o -10 2 2 734.14 685.48 26.89 o -9 2 2 77.46 70.69 4.69 o -8 2 2 1319.50 1206.58 35.34 o -7 2 2 15.72 11.89 3.38 o -6 2 2 2642.75 2540.22 76.90 o -5 2 2 226.18 244.08 10.19 o -4 2 2 534.44 409.34 15.33 o -3 2 2 3.02 9.06 1.98 o -2 2 2 4018.59 4063.61 152.90 o -1 2 2 673.36 682.86 23.70 o 0 2 2 3862.54 4151.92 118.91 o 1 2 2 3900.73 4126.76 171.44 o 2 2 2 476.20 366.64 13.63 o 3 2 2 71.67 77.89 4.92 o 4 2 2 2324.41 2286.61 64.04 o 5 2 2 69.38 72.42 3.02 o 6 2 2 2832.71 2835.59 70.24 o 7 2 2 33.42 35.98 3.67 o 8 2 2 1148.95 1147.87 37.41 o 9 2 2 492.81 495.11 17.95 o 10 2 2 305.09 352.26 14.19 o 11 2 2 15.97 24.45 4.15 o -12 3 2 8.88 10.21 4.17 o -11 3 2 666.91 697.12 27.71 o -10 3 2 96.83 75.96 5.15 o -9 3 2 654.89 607.11 19.62 o -8 3 2 0.39 2.06 2.42 o -7 3 2 1959.51 1943.30 66.39 o -6 3 2 2.61 6.98 2.60 o -5 3 2 5769.50 5696.26 190.53 o -4 3 2 6.48 13.86 3.62 o -3 3 2 7017.46 7078.06 224.18 o -2 3 2 522.23 573.63 22.15 o -1 3 2 10383.72 11086.89 382.50 o 0 3 2 553.52 616.17 20.43 o 1 3 2 5323.29 5470.16 190.48 o 2 3 2 60.92 55.91 2.79 o 3 3 2 10600.94 10781.97 310.31 o 4 3 2 530.49 532.23 16.18 o 5 3 2 2119.31 2112.86 59.79 o 6 3 2 47.80 52.04 3.62 o 7 3 2 2286.48 2254.54 59.65 o 8 3 2 23.80 27.25 2.96 o 9 3 2 1055.37 1125.77 37.13 o 10 3 2 279.82 292.29 12.40 o 11 3 2 273.71 327.62 22.51 o -12 4 2 262.97 250.31 13.28 o -11 4 2 0.68 2.15 3.01 o -10 4 2 470.53 446.18 15.60 o -9 4 2 71.99 74.53 4.93 o -8 4 2 1062.87 1028.10 37.62 o -7 4 2 7.99 10.68 3.09 o -6 4 2 3729.13 3689.74 125.03 o -5 4 2 18.56 19.93 3.00 o -4 4 2 6286.01 6521.67 205.21 o -3 4 2 153.56 186.91 7.54 o -2 4 2 4102.76 4272.89 123.30 o -1 4 2 214.23 206.54 8.01 o 0 4 2 878.23 781.87 28.63 o 1 4 2 253.27 273.17 11.35 o 2 4 2 4052.08 4201.95 133.19 o 3 4 2 750.61 792.48 24.47 o 4 4 2 1279.97 1221.67 36.81 o 5 4 2 29.78 34.42 2.92 o 6 4 2 428.38 404.70 15.34 o 7 4 2 158.64 149.36 7.15 o 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