#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/66/2206677.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_2206677_Fobs loop_ _publ_author_name 'Steyl, Gideon' _publ_section_title ; Bis(tropolonato)palladium(II) ; _journal_coeditor_code CV6570 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1860 _journal_page_last m1862 _journal_volume 61 _journal_year 2005 _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 90.268 _cell_angle_gamma 90.000 _cell_length_a 7.3474 _cell_length_b 10.9723 _cell_length_c 15.1865 _exptl_crystal_F_000 688.00 _reflns_d_resolution_high 0.7500 _[local]_cod_data_source_file cv6570Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' sad in P2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 273.19 _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 9868.69 10258.08 188.77 o 2 0 0 28.97 26.01 6.59 o 3 0 0 4235.97 3869.61 77.25 o 4 0 0 31136.60 33387.03 601.22 o 5 0 0 1616.59 1628.20 44.30 o 6 0 0 63.92 68.74 8.01 o 7 0 0 2758.25 2629.54 70.17 o 8 0 0 2488.73 2459.55 69.82 o 9 0 0 631.35 541.71 39.67 o 1 1 0 793.30 756.29 11.01 o 2 1 0 7601.77 7447.52 79.69 o 3 1 0 4603.36 4607.31 52.08 o 4 1 0 29.81 35.35 5.74 o 5 1 0 1392.75 1464.07 28.74 o 6 1 0 1527.89 1489.90 18.82 o 7 1 0 484.06 488.10 17.62 o 8 1 0 31.20 36.84 15.61 o 9 1 0 52.89 41.50 25.73 o 0 2 0 5.56 12.76 2.06 o 1 2 0 10.44 40.80 2.86 o 2 2 0 196.06 279.98 6.93 o 3 2 0 98.47 171.11 7.18 o 4 2 0 208.39 228.98 11.37 o 5 2 0 412.33 423.30 11.70 o 6 2 0 577.16 559.25 16.87 o 7 2 0 24.66 10.83 9.80 o 8 2 0 25.06 -14.30 20.12 o 9 2 0 18.42 28.95 27.48 o 1 3 0 5575.73 5647.35 42.98 o 2 3 0 3798.57 3468.95 30.85 o 3 3 0 6875.96 7183.18 149.28 o 4 3 0 67.06 72.13 5.41 o 5 3 0 2343.25 2330.06 33.27 o 6 3 0 991.94 973.42 23.01 o 7 3 0 881.28 892.23 22.10 o 8 3 0 53.68 30.63 12.44 o 0 4 0 4854.86 4380.24 126.73 o 1 4 0 8427.80 8338.54 72.38 o 2 4 0 10.25 29.39 7.53 o 3 4 0 1972.75 1801.41 25.51 o 4 4 0 2495.34 2269.06 31.65 o 5 4 0 2901.99 2758.58 38.30 o 6 4 0 63.60 53.72 9.21 o 7 4 0 441.44 447.05 21.54 o 8 4 0 1259.16 1078.36 33.19 o 9 4 0 542.92 637.60 46.47 o 1 5 0 1552.00 1639.76 16.21 o 2 5 0 2057.95 2053.09 19.42 o 3 5 0 338.26 340.07 15.35 o 4 5 0 608.86 605.44 15.88 o 5 5 0 370.09 384.74 17.22 o 6 5 0 526.19 516.12 17.70 o 7 5 0 35.22 23.04 11.75 o 8 5 0 141.10 118.51 19.45 o 9 5 0 14.76 -12.24 20.40 o 0 6 0 3223.84 3306.94 46.51 o 1 6 0 38.84 34.61 4.03 o 2 6 0 51.54 75.96 4.75 o 3 6 0 381.39 401.80 10.69 o 4 6 0 1001.28 1035.56 18.54 o 5 6 0 28.88 12.52 7.66 o 6 6 0 5.18 15.21 8.67 o 7 6 0 113.39 98.77 11.54 o 8 6 0 133.17 123.48 26.60 o 1 7 0 6154.83 6244.45 56.06 o 2 7 0 9822.01 9803.45 83.69 o 3 7 0 3243.75 3185.41 33.45 o 4 7 0 107.44 96.53 8.60 o 5 7 0 1126.30 1130.73 21.39 o 6 7 0 2480.09 2455.12 39.51 o 7 7 0 770.99 690.40 29.34 o 8 7 0 24.27 20.92 19.45 o 0 8 0 4701.75 4645.15 56.38 o 1 8 0 2434.84 2383.29 26.40 o 2 8 0 74.00 76.81 7.99 o 3 8 0 2885.96 2866.29 36.14 o 4 8 0 3264.15 3255.51 60.52 o 5 8 0 889.03 843.38 22.81 o 6 8 0 5.17 13.88 12.43 o 7 8 0 421.42 431.13 27.45 o 8 8 0 178.01 188.40 23.68 o 1 9 0 1.94 2.55 6.96 o 2 9 0 211.60 208.17 10.81 o 3 9 0 77.88 84.52 9.44 o 4 9 0 47.47 51.04 10.94 o 5 9 0 8.07 24.45 12.13 o 6 9 0 62.58 57.47 19.66 o 7 9 0 0.07 -1.89 23.31 o 0 10 0 145.90 156.59 14.62 o 1 10 0 799.11 812.41 22.51 o 2 10 0 186.03 200.25 11.29 o 3 10 0 18.38 21.95 9.76 o 4 10 0 86.15 123.49 15.87 o 5 10 0 181.77 199.44 17.00 o 6 10 0 4.58 -5.69 18.62 o 7 10 0 22.62 31.47 22.24 o 1 11 0 566.35 546.70 21.10 o 2 11 0 2746.77 2798.73 88.85 o 3 11 0 130.61 118.36 11.87 o 4 11 0 7.55 21.00 13.47 o 5 11 0 152.75 191.35 27.35 o 6 11 0 642.21 685.05 58.18 o 0 12 0 336.72 274.64 30.84 o 1 12 0 261.78 284.17 21.98 o 2 12 0 63.96 100.98 20.61 o 3 12 0 53.70 56.82 15.78 o 4 12 0 343.67 388.94 25.79 o 5 12 0 193.38 218.43 25.19 o 1 13 0 32.10 20.37 18.59 o 2 13 0 1.45 -8.19 15.37 o 3 13 0 28.06 34.15 16.48 o 4 13 0 13.61 -22.64 22.64 o 0 14 0 447.29 503.43 44.30 o 1 14 0 349.12 314.77 26.04 o 2 14 0 6.27 1.56 23.69 o -9 1 1 25.20 22.16 25.16 o -8 1 1 1003.42 965.55 31.37 o -7 1 1 1622.75 1599.89 24.96 o -6 1 1 6.26 3.04 5.84 o -5 1 1 1797.53 1854.02 20.48 o -4 1 1 9444.46 9667.27 78.80 o -3 1 1 8674.29 8630.77 69.72 o -2 1 1 4819.25 4941.15 43.76 o -1 1 1 118.30 99.18 5.52 o 0 1 1 18586.75 19119.97 155.62 o 1 1 1 9374.91 9370.98 76.32 o 2 1 1 3203.24 3260.63 36.90 o 3 1 1 1314.95 1444.01 20.10 o 4 1 1 7356.24 7685.21 85.33 o 5 1 1 1902.67 1900.61 37.88 o 6 1 1 1645.12 1675.66 49.86 o 7 1 1 97.56 84.07 10.56 o 8 1 1 586.44 563.60 51.59 o -9 2 1 419.08 453.23 27.16 o -8 2 1 120.96 108.02 22.99 o -7 2 1 378.90 378.51 17.21 o -6 2 1 1204.15 1153.82 22.71 o -5 2 1 4655.36 4701.16 52.41 o -4 2 1 1947.27 1880.46 36.80 o -3 2 1 3541.29 3716.95 32.17 o -2 2 1 9289.18 8764.07 91.99 o -1 2 1 35170.84 35780.34 368.86 o 0 2 1 2220.06 2171.74 19.33 o 1 2 1 1785.82 1780.03 16.70 o 2 2 1 729.05 514.83 38.16 o 3 2 1 18138.83 18686.48 195.91 o 4 2 1 3872.97 3937.74 56.24 o 5 2 1 699.50 726.92 16.43 o 6 2 1 2661.97 2555.79 63.16 o 7 2 1 2453.89 2427.05 37.05 o 8 2 1 510.73 492.89 24.60 o 9 2 1 0.06 -11.38 17.48 o -8 3 1 215.88 187.98 19.35 o -7 3 1 465.81 459.32 20.66 o -6 3 1 346.31 364.34 15.31 o -5 3 1 1559.85 1603.78 26.12 o -4 3 1 2957.94 2921.40 27.03 o -3 3 1 3282.59 3306.18 39.92 o -2 3 1 3910.67 4136.29 46.84 o -1 3 1 2672.14 2924.91 29.49 o 0 3 1 2503.59 2451.44 20.13 o 1 3 1 7530.74 7726.45 64.07 o 2 3 1 2.66 22.45 2.87 o 4 3 1 2902.64 3014.07 48.57 o 5 3 1 2861.06 2859.92 66.70 o 6 3 1 103.84 128.60 10.06 o 7 3 1 33.02 33.72 10.29 o 8 3 1 334.44 274.81 19.95 o 9 3 1 285.24 311.51 33.09 o -8 4 1 53.33 29.01 16.56 o -7 4 1 112.62 105.18 14.71 o -6 4 1 21.97 24.25 8.98 o -5 4 1 648.78 620.51 16.70 o -4 4 1 350.29 383.31 12.64 o -3 4 1 1453.29 1457.87 22.35 o -2 4 1 220.11 197.07 7.36 o -1 4 1 1372.36 1368.32 16.60 o 0 4 1 632.63 696.07 7.65 o 1 4 1 1518.01 1685.19 17.48 o 2 4 1 1176.76 1220.13 14.16 o 3 4 1 830.75 861.59 22.46 o 4 4 1 7.61 9.72 11.57 o 5 4 1 273.93 267.68 20.54 o 6 4 1 402.60 384.23 15.38 o 7 4 1 146.13 133.45 11.27 o 8 4 1 1.31 -13.08 13.08 o 9 4 1 1.65 -18.94 18.94 o -9 5 1 59.39 33.13 21.29 o -8 5 1 828.54 859.52 33.07 o -7 5 1 590.96 587.36 26.24 o -6 5 1 482.32 461.67 17.29 o -5 5 1 339.42 345.09 14.37 o -4 5 1 4101.00 3906.68 54.54 o -3 5 1 2813.58 2666.96 35.51 o -2 5 1 2054.68 2133.85 24.48 o -1 5 1 834.11 827.06 10.26 o 0 5 1 9978.23 10175.88 70.34 o 1 5 1 8774.53 8666.61 60.71 o 2 5 1 967.15 954.32 11.86 o 3 5 1 259.67 262.54 9.61 o 4 5 1 3465.25 3342.57 37.80 o 5 5 1 3358.27 3266.88 38.46 o 6 5 1 272.70 265.70 12.24 o 7 5 1 27.35 22.54 11.23 o 8 5 1 612.62 589.38 22.87 o 9 5 1 576.19 616.53 32.60 o -8 6 1 88.73 82.02 19.28 o -7 6 1 245.02 229.20 24.08 o -6 6 1 3370.44 3192.04 135.50 o -5 6 1 850.38 861.04 26.68 o -4 6 1 1029.36 1069.65 21.49 o -3 6 1 661.70 681.97 20.52 o -2 6 1 10296.27 10376.06 98.89 o -1 6 1 5101.36 4810.61 39.41 o 0 6 1 3630.01 3858.09 32.37 o 1 6 1 513.03 513.96 9.01 o 2 6 1 4945.41 4712.74 54.75 o 3 6 1 6339.37 6325.97 56.91 o 4 6 1 887.20 892.43 17.34 o 5 6 1 69.25 86.42 8.67 o 6 6 1 603.27 598.68 17.12 o 7 6 1 1774.81 1633.75 32.92 o 8 6 1 222.89 212.49 16.90 o -8 7 1 46.64 34.22 20.84 o -7 7 1 178.03 141.11 15.80 o -6 7 1 278.58 255.54 15.21 o -5 7 1 281.39 308.20 16.02 o -4 7 1 238.77 245.86 13.27 o -3 7 1 880.13 903.09 17.72 o -2 7 1 185.27 201.29 9.39 o -1 7 1 1278.80 1384.46 15.94 o 0 7 1 1378.12 1441.51 16.14 o 1 7 1 1582.27 1647.55 19.70 o 2 7 1 296.38 323.90 9.92 o 3 7 1 10.84 34.71 6.20 o 4 7 1 525.73 536.32 14.99 o 5 7 1 319.93 309.02 13.62 o 6 7 1 12.85 8.08 9.65 o 7 7 1 2.04 13.84 13.36 o 8 7 1 81.51 77.63 21.71 o -8 8 1 9.08 28.32 20.69 o -7 8 1 179.32 171.69 31.20 o -6 8 1 252.04 293.01 27.13 o -5 8 1 485.66 492.87 19.06 o -4 8 1 51.55 60.63 9.94 o -3 8 1 984.12 1055.12 20.03 o -2 8 1 996.55 978.38 18.06 o -1 8 1 1742.65 1744.95 35.75 o 0 8 1 570.90 596.10 11.15 o 1 8 1 214.49 231.00 8.75 o 2 8 1 673.92 665.47 19.05 o 3 8 1 1037.68 1038.26 17.87 o 4 8 1 84.66 80.22 9.33 o 5 8 1 31.22 20.12 9.14 o 6 8 1 129.44 154.76 14.15 o 7 8 1 238.93 190.35 16.90 o 8 8 1 49.81 67.00 22.89 o -7 9 1 261.51 281.04 47.63 o -6 9 1 76.54 81.27 14.98 o -5 9 1 219.97 223.73 14.97 o -4 9 1 1341.86 1409.07 38.39 o -3 9 1 3429.05 3302.90 41.20 o -2 9 1 608.48 625.02 16.47 o -1 9 1 484.32 487.48 14.12 o 0 9 1 1016.13 946.14 16.09 o 1 9 1 3515.15 3544.61 36.73 o 2 9 1 688.57 679.80 16.57 o 3 9 1 55.21 60.05 8.08 o 4 9 1 974.45 958.85 18.78 o 5 9 1 2587.23 2473.87 35.72 o 6 9 1 375.50 372.48 24.99 o 7 9 1 16.18 -5.39 19.91 o -7 10 1 32.07 60.27 22.33 o -6 10 1 535.17 515.82 24.90 o -5 10 1 857.06 841.90 25.94 o -4 10 1 0.89 9.05 12.25 o -3 10 1 64.16 78.24 10.56 o -2 10 1 785.45 803.19 19.58 o -1 10 1 2024.09 2006.21 34.27 o 0 10 1 238.63 259.09 11.39 o 1 10 1 148.37 169.40 18.60 o 2 10 1 2368.52 2399.98 33.48 o 3 10 1 774.50 763.09 21.86 o 4 10 1 48.37 70.46 13.20 o 5 10 1 17.15 2.38 16.40 o 6 10 1 591.79 597.45 31.79 o 7 10 1 271.14 307.84 30.35 o -6 11 1 0.04 12.36 21.70 o -5 11 1 4.01 -5.31 15.37 o -4 11 1 4.00 1.85 15.85 o -3 11 1 0.76 -6.49 12.73 o -2 11 1 0.55 9.81 12.01 o -1 11 1 128.90 99.22 12.83 o 0 11 1 0.09 -13.11 13.11 o 1 11 1 0.64 3.86 11.14 o 2 11 1 114.73 111.75 13.79 o 3 11 1 0.47 -7.51 11.02 o 4 11 1 6.31 -5.50 12.01 o 5 11 1 0.57 3.22 18.91 o 6 11 1 0.01 18.06 22.11 o -5 12 1 117.93 161.74 25.08 o -4 12 1 14.09 18.82 19.98 o -3 12 1 33.79 40.52 25.91 o -2 12 1 755.27 771.25 25.40 o -1 12 1 273.86 321.61 17.83 o 0 12 1 279.33 279.00 23.20 o 1 12 1 69.77 102.22 18.39 o 2 12 1 794.53 799.71 43.89 o 3 12 1 126.06 150.46 16.13 o 4 12 1 69.39 94.75 40.06 o 5 12 1 41.39 9.21 21.67 o -4 13 1 413.27 484.87 46.16 o -3 13 1 880.69 869.52 30.40 o -2 13 1 149.26 165.07 18.29 o -1 13 1 160.17 157.66 27.97 o 0 13 1 293.37 276.57 26.53 o 1 13 1 587.39 596.84 30.00 o 2 13 1 167.39 198.51 35.22 o 3 13 1 58.29 79.73 18.07 o 4 13 1 338.33 421.42 39.60 o -2 14 1 153.14 159.64 24.57 o -1 14 1 211.36 201.02 25.39 o 0 14 1 201.42 187.68 23.47 o 1 14 1 131.27 125.87 57.90 o 2 14 1 135.36 142.33 28.18 o -9 0 2 5.75 19.42 25.23 o -8 0 2 1023.40 980.02 47.32 o -7 0 2 4538.17 4569.11 105.78 o -6 0 2 5355.95 5408.19 81.27 o -5 0 2 31.31 39.15 8.30 o -4 0 2 10000.12 10200.11 190.87 o -3 0 2 26307.89 26157.68 470.49 o -2 0 2 5598.26 5278.56 99.19 o -1 0 2 54.74 56.82 4.07 o 0 0 2 20833.06 21486.78 313.44 o 1 0 2 74631.88 69803.39 872.07 o 2 0 2 16144.95 15802.73 200.38 o 3 0 2 638.54 657.02 21.80 o 5 0 2 3552.42 3456.75 77.46 o 6 0 2 427.73 438.26 23.20 o 7 0 2 240.14 255.16 16.70 o 9 0 2 641.47 687.58 45.00 o -9 1 2 306.30 274.93 22.77 o -8 1 2 406.66 404.79 26.31 o -7 1 2 167.21 194.53 26.16 o -6 1 2 953.31 1009.71 33.75 o -5 1 2 2207.49 2236.40 31.42 o -4 1 2 4144.04 4192.21 49.54 o -3 1 2 1912.72 2288.12 28.64 o -2 1 2 5801.38 5784.26 62.88 o -1 1 2 8637.63 8484.41 90.03 o 0 1 2 1763.18 1741.51 21.94 o 1 1 2 638.52 692.60 6.80 o 2 1 2 6991.27 7262.44 68.76 o 3 1 2 6788.84 6605.75 72.68 o 4 1 2 4853.44 4897.36 57.04 o 5 1 2 721.11 787.69 17.07 o 6 1 2 453.72 468.73 36.25 o 7 1 2 1408.78 1422.12 34.60 o 8 1 2 380.84 367.57 22.68 o 9 1 2 0.64 11.15 26.64 o -9 2 2 0.75 7.25 29.27 o -8 2 2 2.82 -11.24 14.32 o -7 2 2 37.18 53.22 13.88 o -6 2 2 67.44 45.30 11.10 o -5 2 2 334.30 357.61 12.40 o -4 2 2 21.13 25.84 5.82 o -3 2 2 260.58 268.95 7.92 o -2 2 2 171.18 219.30 9.50 o 0 2 2 602.36 783.14 8.80 o 1 2 2 353.50 375.50 5.92 o 2 2 2 1251.04 1352.31 14.13 o 4 2 2 36.00 44.45 5.87 o 5 2 2 148.21 173.25 13.71 o 6 2 2 963.76 903.98 41.50 o 7 2 2 171.42 176.64 15.97 o 8 2 2 0.34 -10.30 15.37 o 9 2 2 9.34 13.46 25.66 o -9 3 2 380.47 407.46 26.26 o -8 3 2 254.12 271.96 20.50 o -7 3 2 87.51 88.41 14.04 o -6 3 2 563.92 560.21 44.90 o -5 3 2 3134.90 3010.12 50.53 o -4 3 2 2654.35 2530.58 42.47 o -3 3 2 166.62 175.36 11.14 o -2 3 2 2386.86 2211.86 53.83 o -1 3 2 16205.76 16415.25 149.18 o 0 3 2 773.58 588.01 8.09 o 1 3 2 3.33 18.82 2.66 o 2 3 2 2428.06 2362.43 22.70 o 3 3 2 7928.92 7889.46 86.89 o 4 3 2 5277.25 5190.29 52.37 o 5 3 2 348.97 353.97 18.53 o 6 3 2 651.07 657.55 18.73 o 7 3 2 864.94 878.49 34.19 o 8 3 2 951.02 849.31 24.42 o 9 3 2 10.06 64.00 28.74 o -9 4 2 4.12 24.04 28.39 o -8 4 2 403.29 418.28 29.97 o -7 4 2 1853.68 1829.14 41.21 o -6 4 2 110.62 121.38 12.80 o -5 4 2 1.17 9.69 8.97 o -4 4 2 2598.85 2623.66 77.81 o -3 4 2 5458.28 5446.95 78.31 o -2 4 2 938.57 704.05 17.51 o -1 4 2 210.59 209.94 8.73 o 0 4 2 5539.36 5492.78 42.75 o 2 4 2 12224.75 12623.97 104.05 o 3 4 2 150.77 141.69 6.18 o 4 4 2 3557.52 3464.10 46.87 o 5 4 2 2530.09 2470.85 36.30 o 6 4 2 3517.71 3362.51 57.03 o 7 4 2 113.85 118.62 12.63 o 8 4 2 340.08 268.39 21.91 o 9 4 2 639.62 621.15 26.43 o -9 5 2 86.23 46.54 31.96 o -8 5 2 85.10 111.30 20.06 o -7 5 2 94.16 58.13 16.27 o -6 5 2 313.58 321.90 21.73 o -5 5 2 629.36 680.13 22.23 o -4 5 2 1188.79 1174.32 27.36 o -3 5 2 1182.81 1352.70 28.16 o -2 5 2 327.95 345.70 12.10 o -1 5 2 2460.23 2393.42 29.06 o 0 5 2 5862.96 6258.16 49.00 o 1 5 2 2071.05 2266.75 23.09 o 2 5 2 502.40 548.45 13.09 o 3 5 2 1575.86 1636.12 49.97 o 4 5 2 1641.27 1638.16 26.89 o 5 5 2 715.51 759.01 19.06 o 6 5 2 19.46 29.11 8.44 o 7 5 2 444.56 412.77 18.91 o 8 5 2 231.57 246.88 16.81 o 9 5 2 36.72 44.27 17.31 o -8 6 2 89.83 77.14 32.10 o -7 6 2 97.29 141.52 35.26 o -6 6 2 310.05 326.06 28.74 o -5 6 2 4.28 -1.82 16.30 o -4 6 2 791.72 846.61 24.38 o -3 6 2 546.43 550.77 19.39 o -2 6 2 1125.78 1150.20 21.00 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