#------------------------------------------------------------------------------ #$Date: 2012-01-03 14:54:16 +0200 (Tue, 03 Jan 2012) $ #$Revision: 31968 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/30/2233042.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_2233042_Fobs loop_ _publ_author_name 'Ha, Kwang' _publ_section_title ; Dibromido(2,3-di-2-pyridylpyrazine-\k^2^N^2^,N^3^)palladium(II) ; _journal_coeditor_code ZJ2038 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1896 _journal_volume 67 _journal_year 2011 _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 101.129 _cell_angle_gamma 90.000 _cell_length_a 8.5152 _cell_length_b 15.4079 _cell_length_c 11.9415 _exptl_crystal_F_000 952.00 _reflns_d_resolution_high 0.8104 _[local]_cod_data_source_file zj2038Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' [PdBr2(C14H10N4)]' _shelx_refln_list_code 4 _shelx_f_calc_maximum 396.92 _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 11867.40 12913.18 597.46 o 4 0 0 12069.97 12704.26 621.01 o 6 0 0 20.34 40.89 32.30 o 8 0 0 3233.53 3473.25 273.67 o 10 0 0 228.09 232.46 90.22 o 1 1 0 32217.69 33688.71 894.23 o 2 1 0 983.02 1002.43 50.42 o 3 1 0 3842.45 3867.62 179.88 o 4 1 0 12338.31 12857.40 444.09 o 5 1 0 62.47 82.83 26.25 o 6 1 0 2611.14 2542.66 137.05 o 7 1 0 469.85 450.85 62.51 o 8 1 0 2015.68 1946.99 185.20 o 9 1 0 1673.19 1729.58 135.74 o 10 1 0 20.79 76.15 44.02 o 0 2 0 32865.84 32638.56 1448.87 o 1 2 0 645.02 708.44 26.68 o 2 2 0 18618.69 19516.96 397.81 o 3 2 0 20624.78 20299.98 560.67 o 4 2 0 700.11 802.94 122.75 o 5 2 0 52.04 32.40 44.71 o 6 2 0 627.31 529.90 48.39 o 7 2 0 260.69 225.88 46.26 o 8 2 0 376.71 471.30 76.88 o 9 2 0 1113.97 1237.09 115.75 o 10 2 0 109.20 138.52 53.32 o 1 3 0 262.24 314.68 18.65 o 2 3 0 20307.17 21592.79 380.70 o 3 3 0 18788.52 19729.69 409.46 o 4 3 0 19275.30 19649.21 414.31 o 5 3 0 1361.56 1317.68 62.86 o 6 3 0 303.69 240.67 33.90 o 7 3 0 877.21 890.11 61.92 o 8 3 0 1798.52 1884.18 125.37 o 9 3 0 73.55 55.91 41.97 o 10 3 0 2310.23 2142.76 240.10 o 0 4 0 10465.36 9009.06 1075.99 o 1 4 0 12862.20 13626.40 336.41 o 2 4 0 1117.11 984.90 40.50 o 3 4 0 13905.94 14487.37 264.11 o 4 4 0 1323.92 1200.96 40.17 o 5 4 0 978.08 880.88 53.60 o 6 4 0 1883.61 1696.95 85.63 o 7 4 0 832.04 789.41 55.23 o 8 4 0 259.86 192.39 73.75 o 9 4 0 743.88 723.41 113.64 o 10 4 0 237.79 326.66 108.83 o 1 5 0 4533.19 4332.40 157.06 o 2 5 0 17665.53 17779.05 439.59 o 3 5 0 10.24 24.15 13.13 o 4 5 0 1233.82 1245.90 46.46 o 5 5 0 132.18 109.35 16.69 o 6 5 0 5719.36 5837.09 182.16 o 7 5 0 0.74 -29.35 29.35 o 8 5 0 16.09 22.97 42.06 o 9 5 0 322.21 365.57 82.85 o 0 6 0 3828.01 2864.54 322.68 o 1 6 0 11554.19 11870.88 307.68 o 2 6 0 45590.53 48653.00 1156.05 o 3 6 0 412.50 432.14 29.98 o 4 6 0 2829.19 2741.33 97.93 o 5 6 0 2752.70 2691.56 104.25 o 6 6 0 102.97 109.13 36.43 o 7 6 0 278.08 254.79 64.73 o 8 6 0 1322.87 1213.32 126.08 o 9 6 0 522.96 603.59 105.09 o 1 7 0 30093.30 31140.43 761.34 o 2 7 0 456.36 421.13 27.86 o 3 7 0 3319.91 3076.90 175.25 o 4 7 0 1394.80 1284.79 83.65 o 5 7 0 2819.21 2553.50 131.16 o 6 7 0 176.44 208.27 46.15 o 7 7 0 5235.46 5526.57 292.53 o 8 7 0 1050.25 1070.81 123.93 o 9 7 0 1.70 36.10 46.66 o 0 8 0 22918.21 21328.64 1784.60 o 1 8 0 3887.03 3378.50 111.87 o 2 8 0 16153.77 16270.35 419.03 o 3 8 0 5.61 13.15 21.16 o 4 8 0 64.21 65.09 29.28 o 5 8 0 45.67 30.71 27.07 o 6 8 0 862.59 835.94 81.04 o 7 8 0 436.89 447.25 86.05 o 8 8 0 363.95 353.41 86.57 o 9 8 0 8.62 20.54 48.68 o 1 9 0 16816.58 17089.38 494.75 o 2 9 0 10354.15 10631.74 362.90 o 3 9 0 1313.96 1251.99 88.07 o 4 9 0 1.34 -1.23 23.64 o 5 9 0 1091.72 1139.66 89.19 o 6 9 0 478.41 484.71 72.18 o 7 9 0 669.84 651.46 82.33 o 8 9 0 567.89 696.06 115.90 o 9 9 0 141.74 147.28 62.35 o 0 10 0 12235.21 11805.17 546.87 o 1 10 0 6434.71 5894.24 285.90 o 2 10 0 380.78 369.00 56.17 o 3 10 0 3498.16 3445.12 164.76 o 4 10 0 4737.58 4853.48 212.40 o 5 10 0 1121.27 1177.42 94.96 o 6 10 0 356.57 335.19 65.71 o 7 10 0 307.75 266.85 60.72 o 8 10 0 0.06 28.20 43.15 o 1 11 0 347.79 303.86 31.28 o 2 11 0 2987.79 3034.87 233.61 o 3 11 0 587.63 563.46 68.89 o 4 11 0 5138.98 5284.15 232.91 o 5 11 0 1781.25 1823.08 127.43 o 6 11 0 20.50 50.66 37.63 o 7 11 0 6.81 3.82 32.94 o 8 11 0 1248.57 1161.99 202.07 o 0 12 0 1276.10 1291.17 99.41 o 1 12 0 16.44 24.21 27.37 o 2 12 0 28.73 22.22 29.48 o 3 12 0 7947.46 7674.76 325.08 o 4 12 0 3180.79 3290.64 177.26 o 5 12 0 68.99 90.90 43.50 o 6 12 0 3.68 11.64 34.18 o 7 12 0 670.94 691.07 97.54 o 1 13 0 5246.81 5574.44 388.64 o 2 13 0 314.43 341.26 62.61 o 3 13 0 489.74 370.58 68.85 o 4 13 0 2458.96 2209.52 169.00 o 5 13 0 1.03 10.31 34.10 o 6 13 0 268.55 199.02 58.62 o 7 13 0 91.84 93.63 42.66 o 0 14 0 13604.66 15250.85 1027.70 o 1 14 0 86.34 49.57 37.37 o 2 14 0 17.87 4.94 32.96 o 3 14 0 1.56 -24.75 24.75 o 4 14 0 547.89 468.12 76.92 o 5 14 0 397.46 326.99 68.40 o 6 14 0 140.50 241.37 63.94 o 1 15 0 3161.30 3560.86 591.82 o 2 15 0 107.26 156.80 46.54 o 3 15 0 1822.27 1618.69 170.54 o 4 15 0 40.02 153.94 44.95 o 5 15 0 1.02 -14.14 32.52 o 6 15 0 1538.99 1773.59 165.48 o 0 16 0 5977.96 6526.28 594.28 o 1 16 0 0.29 76.43 82.44 o 2 16 0 1286.71 1058.97 251.56 o 3 16 0 1772.51 1921.98 219.30 o 4 16 0 1216.21 1139.19 131.87 o 5 16 0 180.81 156.76 76.01 o 1 17 0 971.03 904.18 182.77 o 2 17 0 648.85 623.61 155.31 o 3 17 0 1309.57 1024.26 188.23 o 4 17 0 331.96 332.51 147.92 o 0 18 0 464.55 159.91 171.20 o 1 18 0 606.13 640.61 166.12 o 2 18 0 1289.87 1804.95 357.68 o 3 18 0 329.57 156.64 109.79 o -9 0 1 1465.32 1392.70 174.23 o -7 0 1 16036.02 17317.39 882.43 o -5 0 1 240.30 155.29 47.26 o -3 0 1 5611.46 5771.61 300.40 o -1 0 1 10043.85 10444.00 295.51 o 1 0 1 11729.39 12878.39 382.53 o 3 0 1 85.56 109.15 30.39 o 5 0 1 8867.97 9233.41 487.36 o 7 0 1 11639.01 11686.18 562.22 o 9 0 1 4230.20 4287.68 212.63 o -10 1 1 18.69 -12.50 42.96 o -9 1 1 205.11 199.05 83.37 o -8 1 1 3052.74 3076.96 180.52 o -7 1 1 243.94 235.51 51.86 o -6 1 1 4470.51 4422.46 204.94 o -5 1 1 5656.05 5721.85 232.79 o -4 1 1 6272.56 6546.50 340.50 o -3 1 1 10510.33 11362.90 386.78 o -2 1 1 44274.17 49463.51 1124.59 o -1 1 1 2256.70 2405.56 76.19 o 0 1 1 13122.04 13919.48 324.32 o 1 1 1 1596.77 1774.71 44.24 o 2 1 1 60.59 49.04 20.56 o 3 1 1 282.89 242.40 22.48 o 4 1 1 9277.30 9912.86 272.30 o 5 1 1 12061.45 11811.62 326.53 o 6 1 1 2975.04 3122.07 121.35 o 7 1 1 850.15 899.03 120.07 o 8 1 1 11520.05 12245.99 310.62 o 9 1 1 135.60 137.78 41.55 o 10 1 1 38.77 21.96 37.84 o -10 2 1 40.34 55.37 60.30 o -9 2 1 222.99 217.81 50.89 o -8 2 1 186.79 185.74 51.91 o -7 2 1 4834.29 5150.30 237.57 o -6 2 1 657.71 658.38 66.72 o -5 2 1 4836.73 4843.47 204.72 o -4 2 1 39041.82 39853.92 1281.04 o -3 2 1 1813.73 1788.29 57.87 o -2 2 1 1177.88 1171.81 50.24 o -1 2 1 4506.62 4738.24 124.53 o 0 2 1 20270.86 22060.81 446.87 o 1 2 1 4284.85 4561.88 101.78 o 2 2 1 34158.64 36509.21 732.40 o 3 2 1 472.70 458.53 26.88 o 4 2 1 24798.38 25321.22 639.50 o 5 2 1 7098.02 7150.35 212.65 o 6 2 1 121.83 115.23 26.62 o 7 2 1 7038.95 7221.14 210.16 o 8 2 1 568.27 584.97 54.33 o 9 2 1 498.09 477.75 64.82 o 10 2 1 847.21 757.29 122.68 o -10 3 1 1691.44 1617.12 149.85 o -9 3 1 5.65 -28.43 30.61 o -8 3 1 1740.07 1759.35 98.60 o -7 3 1 70.58 32.28 26.29 o -6 3 1 10446.35 11227.31 309.50 o -5 3 1 21879.92 23550.37 891.21 o -4 3 1 3362.73 3465.76 100.70 o -3 3 1 47312.91 48692.18 1036.27 o -2 3 1 68.71 76.95 13.71 o -1 3 1 1286.64 1347.92 70.71 o 0 3 1 2430.55 2709.35 112.74 o 1 3 1 21078.88 24280.09 1202.38 o 2 3 1 1052.10 1344.57 41.20 o 3 3 1 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221.54 43.05 o 5 8 1 8686.17 8833.37 318.96 o 6 8 1 745.59 773.58 75.17 o 7 8 1 5753.79 5945.04 315.73 o 8 8 1 53.84 -17.99 101.04 o 9 8 1 1829.37 2193.45 276.62 o -9 9 1 1089.26 1211.78 139.80 o -8 9 1 2541.02 2212.81 203.42 o -7 9 1 274.08 252.23 59.91 o -6 9 1 705.06 767.94 85.98 o -5 9 1 740.71 818.56 78.19 o -4 9 1 1013.04 999.86 80.31 o -3 9 1 7525.78 7108.77 265.82 o -2 9 1 2149.70 2155.24 92.09 o -1 9 1 867.86 1008.09 67.05 o 0 9 1 1247.48 1094.61 62.15 o 1 9 1 4399.20 4258.37 283.54 o 2 9 1 553.83 507.04 59.93 o 3 9 1 3847.88 3648.39 167.29 o 4 9 1 3657.59 3475.86 165.55 o 5 9 1 154.17 124.15 37.74 o 6 9 1 2044.98 2192.01 132.57 o 7 9 1 574.86 657.89 83.38 o 8 9 1 3007.50 3121.95 222.29 o -8 10 1 316.08 228.42 94.91 o -7 10 1 916.07 985.09 110.19 o -6 10 1 2720.12 2738.65 159.18 o -5 10 1 29.50 67.72 35.50 o -4 10 1 6083.07 6111.53 248.23 o -3 10 1 3095.05 3313.50 159.48 o -2 10 1 7066.48 6856.62 208.34 o -1 10 1 8509.75 8474.91 383.28 o 0 10 1 112.36 98.02 19.71 o 1 10 1 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