#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2202229.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_2202229_Fobs loop_ _publ_author_name 'Chen, Youcun' 'Xie, Jingli' 'Ren, Xiaoming' 'Liu, Guangxiang' _publ_section_title ; The 1:2 bis(maleonitriledithiolato)palladium(II) complex of the N-(2-fluoro-4-bromobenzyl)pyridinium cation ; _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m157 _journal_page_last m159 _journal_volume 59 _journal_year 2003 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 69.564 _cell_angle_beta 89.016 _cell_angle_gamma 74.151 _cell_length_a 7.1140 _cell_length_b 11.0353 _cell_length_c 11.8509 _exptl_crystal_F_000 452.00 _reflns_d_resolution_high 0.8409 _[local]_cod_data_source_file ww6067Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 0416Am in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 152.61 _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, -z' 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 2505.82 2990.42 29.83 o 2 0 0 6132.55 6203.63 37.33 o 3 0 0 38.21 37.88 3.16 o 4 0 0 95.47 100.64 6.55 o 5 0 0 407.99 394.25 13.34 o 6 0 0 233.29 200.81 17.93 o 7 0 0 81.97 96.59 16.16 o 8 0 0 8.52 2.44 12.61 o -7 1 0 39.97 38.26 13.54 o -6 1 0 38.69 26.46 10.16 o -5 1 0 5.03 5.15 7.19 o -4 1 0 156.53 155.08 7.93 o -3 1 0 3189.19 3287.25 32.13 o -2 1 0 7731.78 7944.27 49.16 o -1 1 0 324.44 338.09 6.55 o 0 1 0 1172.93 1290.50 15.80 o 1 1 0 1216.14 1185.30 40.93 o 2 1 0 13756.41 11800.98 85.89 o 3 1 0 11635.15 11577.67 66.54 o 4 1 0 1816.96 1836.15 23.95 o 5 1 0 11.55 13.25 3.60 o 6 1 0 344.67 295.98 20.46 o 7 1 0 1.92 4.84 8.79 o 8 1 0 27.61 26.14 13.23 o -7 2 0 74.26 70.40 16.51 o -6 2 0 603.16 599.24 34.22 o -5 2 0 809.62 755.36 32.94 o -4 2 0 427.01 443.27 13.65 o -3 2 0 411.39 404.65 13.34 o -2 2 0 361.04 356.59 9.50 o -1 2 0 2870.31 3219.26 76.26 o 0 2 0 3946.77 4288.56 28.37 o 1 2 0 4646.67 4631.10 50.96 o 2 2 0 146.21 174.46 6.24 o 3 2 0 8.07 6.57 3.42 o 4 2 0 359.54 377.26 10.90 o 5 2 0 321.46 306.17 10.74 o 6 2 0 1517.35 1378.97 40.13 o 7 2 0 16.18 13.01 9.50 o 8 2 0 63.47 61.83 15.54 o -7 3 0 21.92 19.97 14.51 o -6 3 0 2.23 0.00 9.68 o -5 3 0 2.51 5.15 8.26 o -4 3 0 2.49 0.00 4.72 o -3 3 0 3781.90 3956.83 40.41 o -2 3 0 3798.62 4057.41 39.26 o -1 3 0 737.09 688.83 32.47 o 0 3 0 574.21 678.78 11.19 o 1 3 0 264.61 290.89 7.74 o 2 3 0 1.77 4.55 2.38 o 3 3 0 3146.63 3221.79 33.45 o 4 3 0 430.02 383.21 11.25 o 5 3 0 42.28 45.99 5.43 o 6 3 0 99.03 65.96 9.45 o 7 3 0 2.13 5.15 8.88 o -6 4 0 24.07 25.70 12.96 o -5 4 0 122.58 145.64 18.29 o -4 4 0 23.07 31.02 6.44 o -3 4 0 5.18 6.48 4.41 o -2 4 0 64.94 65.68 6.14 o -1 4 0 815.55 793.94 19.86 o 0 4 0 11221.90 11912.60 172.94 o 1 4 0 7719.33 7845.66 78.69 o 2 4 0 6508.95 6553.54 48.63 o 3 4 0 579.87 610.43 9.92 o 4 4 0 125.77 134.27 6.03 o 5 4 0 130.55 132.95 7.14 o 6 4 0 42.39 45.54 11.10 o 7 4 0 324.53 291.68 23.66 o 8 4 0 40.00 45.32 14.96 o -6 5 0 0.02 2.57 12.03 o -5 5 0 220.77 214.40 22.77 o -4 5 0 162.58 160.39 11.25 o -3 5 0 99.93 88.27 8.09 o -2 5 0 1869.72 1977.09 30.57 o -1 5 0 1176.40 1155.08 21.19 o 0 5 0 3497.91 3834.10 35.86 o 1 5 0 157.15 145.40 8.33 o 2 5 0 3136.71 3253.47 35.15 o 3 5 0 4746.96 4783.93 35.79 o 4 5 0 3373.97 3329.65 39.92 o 5 5 0 548.63 496.88 25.70 o 6 5 0 2.33 6.93 4.92 o 7 5 0 53.16 54.95 13.41 o 8 5 0 2.22 0.00 10.30 o -5 6 0 253.47 305.44 27.30 o -4 6 0 289.01 330.29 25.83 o -3 6 0 0.09 0.67 4.85 o -2 6 0 452.21 486.34 16.42 o -1 6 0 14.13 23.93 11.94 o 0 6 0 2444.89 2575.31 35.62 o 1 6 0 4487.58 4497.39 37.24 o 2 6 0 3975.15 3921.99 42.44 o 3 6 0 1435.36 1457.47 35.29 o 4 6 0 24.81 28.04 5.01 o 5 6 0 86.60 84.44 7.82 o 6 6 0 166.54 159.27 11.17 o 7 6 0 329.42 340.81 24.99 o 8 6 0 98.03 95.39 17.00 o -5 7 0 8.11 3.77 11.36 o -4 7 0 80.96 68.98 13.89 o -3 7 0 158.47 162.96 11.54 o -2 7 0 2088.60 2076.11 78.72 o -1 7 0 939.73 1000.06 22.64 o 0 7 0 298.88 280.77 11.33 o 1 7 0 144.04 146.66 12.61 o 2 7 0 4.30 6.22 4.54 o 3 7 0 626.62 611.89 20.80 o 4 7 0 1185.33 1170.64 25.61 o 5 7 0 766.49 771.96 21.55 o 6 7 0 40.48 42.29 7.28 o 7 7 0 7.55 14.29 10.12 o 8 7 0 2.81 0.22 9.19 o -4 8 0 169.81 182.35 21.79 o -3 8 0 25.84 33.86 8.20 o -2 8 0 77.58 81.11 9.13 o -1 8 0 122.44 104.97 8.76 o 0 8 0 512.42 528.80 25.21 o 1 8 0 2308.95 2331.01 52.78 o 2 8 0 1565.19 1650.52 31.16 o 3 8 0 143.57 148.23 9.99 o 4 8 0 150.74 147.90 10.47 o 5 8 0 63.49 62.25 7.99 o 6 8 0 0.20 3.61 5.63 o 7 8 0 195.09 213.55 21.31 o -3 9 0 3.35 6.44 10.12 o -2 9 0 43.90 38.31 10.34 o -1 9 0 660.39 636.35 30.23 o 0 9 0 358.21 360.52 22.19 o 1 9 0 174.53 148.43 14.74 o 2 9 0 213.84 217.95 18.02 o 3 9 0 117.36 139.18 11.00 o 4 9 0 975.38 1007.30 25.85 o 5 9 0 276.01 276.97 14.72 o 6 9 0 42.77 39.85 8.09 o 7 9 0 32.71 37.11 11.54 o -2 10 0 44.46 34.80 11.23 o -1 10 0 23.40 21.93 9.94 o 0 10 0 6.67 7.10 7.81 o 1 10 0 792.45 792.24 35.87 o 2 10 0 904.99 866.19 36.49 o 3 10 0 443.98 453.24 20.97 o 4 10 0 264.01 243.97 21.91 o 5 10 0 3.31 2.89 5.65 o 6 10 0 5.55 6.74 6.49 o -1 11 0 71.83 69.11 14.25 o 0 11 0 125.11 110.97 16.47 o 1 11 0 0.39 1.07 8.48 o 2 11 0 15.08 11.81 10.21 o 3 11 0 51.45 48.61 12.03 o 4 11 0 198.37 192.90 14.03 o 5 11 0 444.84 421.70 20.20 o 1 12 0 51.89 58.02 15.18 o 2 12 0 216.27 233.62 23.48 o 3 12 0 241.92 215.55 22.42 o 4 12 0 44.75 60.41 14.34 o -5 -11 1 1.23 1.82 9.63 o -4 -11 1 1.03 0.44 9.23 o -3 -11 1 31.81 27.39 11.41 o -2 -11 1 75.89 81.59 15.76 o -1 -11 1 96.72 91.26 16.11 o 0 -11 1 0.72 0.00 10.03 o -6 -10 1 49.87 73.24 15.62 o -5 -10 1 419.44 419.74 28.85 o -4 -10 1 787.05 832.92 26.11 o -3 -10 1 655.08 689.48 34.84 o -2 -10 1 0.45 0.36 8.74 o -1 -10 1 107.72 102.98 14.87 o 0 -10 1 7.39 17.18 10.03 o 1 -10 1 16.00 18.20 9.45 o 2 -10 1 48.83 36.22 11.63 o -7 -9 1 115.29 153.10 20.33 o -6 -9 1 178.17 215.64 21.62 o -5 -9 1 14.95 21.25 6.59 o -4 -9 1 27.64 30.71 7.15 o -3 -9 1 194.04 182.95 12.17 o -2 -9 1 956.22 963.14 37.33 o -1 -9 1 1475.47 1507.96 46.74 o 0 -9 1 624.21 619.22 30.18 o 1 -9 1 21.82 19.00 9.06 o 2 -9 1 1.49 7.59 9.32 o -7 -8 1 2.83 9.77 10.88 o -6 -8 1 4.11 2.92 5.57 o -5 -8 1 222.42 214.85 12.65 o -4 -8 1 1190.78 1137.57 26.36 o -3 -8 1 937.72 891.82 31.12 o -2 -8 1 285.26 278.85 19.40 o -1 -8 1 10.30 7.37 7.10 o 0 -8 1 255.96 233.97 17.58 o 1 -8 1 571.83 529.20 25.88 o 2 -8 1 644.46 612.90 20.88 o 3 -8 1 394.48 376.90 26.46 o 4 -8 1 35.00 31.52 12.87 o -7 -7 1 457.92 482.07 20.26 o -6 -7 1 899.10 934.76 25.88 o -5 -7 1 555.56 540.10 18.59 o -4 -7 1 97.20 94.52 8.27 o -3 -7 1 17.35 17.91 5.45 o -2 -7 1 529.19 510.58 21.95 o -1 -7 1 1141.31 1055.91 33.16 o 0 -7 1 680.89 649.85 17.15 o 1 -7 1 30.54 35.81 5.96 o 2 -7 1 6.67 0.46 4.71 o 3 -7 1 20.33 17.68 6.79 o 4 -7 1 202.07 210.00 22.82 o 5 -7 1 271.61 277.29 27.74 o -8 -6 1 55.27 42.39 14.20 o -7 -6 1 7.17 4.35 9.10 o -6 -6 1 34.93 43.15 7.70 o -5 -6 1 518.92 503.19 38.06 o -4 -6 1 4003.52 3992.27 46.33 o -3 -6 1 2878.50 2919.33 37.42 o -2 -6 1 3319.68 3624.52 41.16 o -1 -6 1 483.76 508.26 12.93 o 0 -6 1 692.13 679.47 16.28 o 1 -6 1 147.41 140.52 8.72 o 2 -6 1 122.73 143.08 10.01 o 3 -6 1 92.06 101.56 9.42 o 4 -6 1 74.08 94.41 15.54 o 5 -6 1 42.26 59.08 16.51 o -8 -5 1 6.96 9.85 12.65 o -7 -5 1 182.82 182.88 19.53 o -6 -5 1 724.79 709.01 21.15 o -5 -5 1 695.16 663.12 18.91 o -4 -5 1 270.56 283.47 19.20 o -3 -5 1 95.61 81.29 6.50 o -2 -5 1 603.17 553.23 8.64 o -1 -5 1 4107.97 4077.58 35.48 o 0 -5 1 1711.85 1603.17 41.61 o 1 -5 1 442.00 458.83 13.48 o 2 -5 1 580.71 603.58 16.93 o 3 -5 1 641.53 631.07 53.04 o 4 -5 1 45.39 40.84 10.74 o 5 -5 1 100.41 104.18 16.87 o 6 -5 1 120.85 142.62 22.06 o -8 -4 1 28.14 34.84 12.92 o -7 -4 1 36.83 29.78 10.61 o -6 -4 1 137.14 122.28 10.01 o -5 -4 1 141.95 123.82 8.93 o -4 -4 1 721.39 656.50 16.60 o -3 -4 1 5613.43 5711.09 48.99 o -2 -4 1 1708.11 1675.52 14.92 o -1 -4 1 347.95 338.32 7.29 o 0 -4 1 24.44 30.94 3.94 o 1 -4 1 393.00 457.17 12.71 o 2 -4 1 606.02 557.08 23.53 o 3 -4 1 899.04 936.67 36.35 o 4 -4 1 647.98 709.59 34.58 o 5 -4 1 18.23 16.33 10.21 o 6 -4 1 4.48 0.00 9.81 o -7 -3 1 270.64 260.74 20.60 o -6 -3 1 110.35 117.19 8.75 o -5 -3 1 1869.27 1868.35 40.39 o -4 -3 1 0.81 2.26 3.31 o -3 -3 1 1073.32 1164.93 47.47 o -2 -3 1 198.73 189.53 7.09 o -1 -3 1 2359.18 2369.78 44.39 o 0 -3 1 5656.05 5594.02 39.12 o 1 -3 1 7083.46 7871.09 190.65 o 2 -3 1 97.89 84.29 5.97 o 3 -3 1 126.38 138.34 8.81 o 4 -3 1 23.60 13.98 8.48 o 5 -3 1 453.87 444.28 29.39 o 6 -3 1 451.60 457.38 31.07 o 7 -3 1 264.76 242.32 28.05 o -8 -2 1 95.25 78.35 15.14 o -7 -2 1 154.80 164.72 18.02 o -6 -2 1 3.60 3.86 5.04 o -5 -2 1 236.14 221.54 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157.58 155.46 11.01 o 7 4 1 1.67 2.75 9.68 o 8 4 1 1.25 0.00 12.56 o -6 5 1 5.56 8.17 11.63 o -5 5 1 40.19 48.21 13.45 o -4 5 1 446.34 456.86 17.24 o -3 5 1 349.14 350.55 14.07 o -2 5 1 1093.13 1123.57 22.12 o -1 5 1 36.82 30.27 4.71 o 0 5 1 1957.44 2118.89 25.07 o 1 5 1 7751.52 8197.19 43.66 o 2 5 1 8706.84 8157.86 85.23 o 3 5 1 738.64 711.09 9.75 o 4 5 1 129.91 119.19 5.75 o 5 5 1 353.71 316.97 13.02 o 6 5 1 0.30 24.55 9.72 o 7 5 1 222.69 231.71 22.77 o 8 5 1 296.03 318.66 28.19 o -6 6 1 132.76 156.11 24.59 o -5 6 1 54.99 71.51 15.58 o -4 6 1 1.20 0.00 5.54 o -3 6 1 17.26 17.23 5.20 o -2 6 1 509.27 467.64 14.95 o -1 6 1 2000.59 1920.59 28.01 o 0 6 1 1705.83 1720.96 53.02 o 1 6 1 526.47 522.18 15.05 o 2 6 1 258.23 265.82 10.64 o 3 6 1 58.63 59.39 6.09 o 4 6 1 700.19 630.01 17.56 o 5 6 1 1464.52 1535.50 61.12 o 6 6 1 149.20 146.13 15.98 o 7 6 1 1.32 0.00 7.99 o 8 6 1 5.90 16.56 11.72 o -5 7 1 13.80 4.88 11.81 o -4 7 1 565.79 589.01 22.13 o -3 7 1 1150.20 1218.03 29.28 o -2 7 1 82.76 75.49 7.90 o -1 7 1 83.09 83.07 7.59 o 0 7 1 4.91 2.83 3.88 o 1 7 1 165.35 196.24 15.14 o 2 7 1 1656.04 1628.76 67.71 o 3 7 1 732.55 688.75 18.73 o 4 7 1 8.23 6.42 3.97 o 5 7 1 64.94 61.89 7.39 o 6 7 1 7.59 7.83 5.53 o 7 7 1 169.81 173.78 18.91 o 8 7 1 249.50 301.57 27.96 o -4 8 1 0.52 0.00 11.50 o -3 8 1 24.50 24.64 7.49 o -2 8 1 418.97 445.86 18.03 o -1 8 1 1432.82 1462.57 28.57 o 0 8 1 3176.21 3179.62 60.77 o 1 8 1 269.02 274.23 18.07 o 2 8 1 29.66 29.94 5.79 o 3 8 1 172.35 161.79 10.15 o 4 8 1 27.66 24.47 5.88 o 5 8 1 324.96 313.63 14.53 o 6 8 1 257.43 250.52 14.25 o 7 8 1 21.15 28.54 11.19 o -4 9 1 3.13 7.81 11.90 o -3 9 1 170.82 172.25 13.35 o -2 9 1 261.68 290.79 22.11 o -1 9 1 107.92 96.32 13.27 o 0 9 1 140.61 128.10 13.85 o 1 9 1 239.48 218.21 17.71 o 2 9 1 2027.89 2070.94 37.01 o 3 9 1 1165.52 1178.40 27.65 o 4 9 1 5.77 7.83 5.11 o 5 9 1 20.46 30.00 6.88 o 6 9 1 127.68 117.94 11.30 o 7 9 1 6.88 6.13 10.08 o -3 10 1 7.06 8.17 11.90 o -2 10 1 0.02 0.71 9.63 o -1 10 1 352.15 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