#------------------------------------------------------------------------------ #$Date: 2009-09-11 11:49:26 +0300 (Fri, 11 Sep 2009) $ #$Revision: 819 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2222073.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_2222073_Fobs loop_ _publ_author_name 'Bon, Volodimir' 'Orysyk, Svitlana' 'Pekhnyo, Vasyl' _publ_section_title ; trans-Dichloridobis(4-methoxyaniline-\kN)palladium(II) ; _journal_coeditor_code IM2115 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m673 _journal_volume 65 _journal_year 2009 _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 94.806 _cell_angle_gamma 90.000 _cell_length_a 4.7333 _cell_length_b 6.0071 _cell_length_c 27.6918 _exptl_crystal_F_000 424.00 _reflns_d_resolution_high 0.7994 _[local]_cod_data_source_file im2115Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 22 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 140.05 _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 4550.65 4422.88 40.35 o 2 0 0 650.37 614.71 11.68 o 3 0 0 3787.82 3647.50 43.61 o 4 0 0 1619.95 1709.85 39.38 o 5 0 0 51.33 32.02 19.38 o 1 1 0 1736.41 1871.20 16.61 o 2 1 0 520.30 495.58 7.98 o 3 1 0 160.98 173.57 8.19 o 4 1 0 335.82 359.48 14.02 o 5 1 0 3.51 -6.94 14.48 o 0 2 0 540.45 509.72 13.84 o 1 2 0 6647.79 6610.97 62.13 o 2 2 0 7106.15 6969.28 56.52 o 3 2 0 451.43 449.02 12.70 o 4 2 0 1034.65 1097.12 25.45 o 5 2 0 3163.84 3159.64 77.80 o 1 3 0 0.26 2.52 3.73 o 2 3 0 60.42 54.46 7.63 o 3 3 0 113.78 107.23 14.32 o 4 3 0 438.86 418.52 19.27 o 5 3 0 0.61 -0.80 9.56 o 0 4 0 10770.75 10541.92 129.60 o 1 4 0 2288.91 2353.04 33.22 o 2 4 0 1024.88 1065.23 39.41 o 3 4 0 2042.35 2171.15 51.27 o 4 4 0 963.48 979.00 46.44 o 1 5 0 1054.14 1070.02 27.74 o 2 5 0 104.62 139.15 16.72 o 3 5 0 51.39 68.66 18.11 o 4 5 0 132.03 137.55 25.48 o 0 6 0 3.33 6.73 12.26 o 1 6 0 1777.93 1908.10 48.82 o 2 6 0 2096.64 2075.70 79.24 o 3 6 0 253.22 230.77 36.51 o 1 7 0 321.54 253.25 28.75 o 2 7 0 35.36 42.43 29.17 o -5 1 1 473.69 484.03 39.78 o -4 1 1 880.40 835.67 19.68 o -3 1 1 3450.93 3470.34 29.84 o -2 1 1 6034.24 6035.92 41.16 o -1 1 1 16885.32 16807.20 140.42 o 0 1 1 5018.06 5057.98 40.31 o 1 1 1 4532.05 4502.20 34.74 o 2 1 1 3537.53 3369.20 25.82 o 3 1 1 1980.06 1952.76 22.04 o 4 1 1 547.60 571.44 16.75 o 5 1 1 1810.52 1714.62 71.19 o -5 2 1 75.75 49.56 13.34 o -4 2 1 63.32 61.93 9.12 o -3 2 1 11.50 14.09 5.37 o -2 2 1 9.98 17.18 3.92 o -1 2 1 468.43 495.42 11.42 o 0 2 1 12.41 15.44 3.18 o 1 2 1 1.14 8.98 3.89 o 2 2 1 0.00 -2.84 2.94 o 3 2 1 41.11 48.68 9.59 o 4 2 1 202.08 203.65 12.86 o 5 2 1 11.64 7.09 12.75 o -5 3 1 368.81 400.20 21.65 o -4 3 1 1380.95 1433.21 33.41 o -3 3 1 3142.43 3003.30 58.08 o -2 3 1 3403.53 3386.46 47.12 o -1 3 1 2073.96 2000.94 31.59 o 0 3 1 3671.42 3702.03 41.46 o 1 3 1 2913.54 2910.49 31.62 o 2 3 1 664.04 646.27 22.26 o 3 3 1 2000.71 1998.10 86.82 o 4 3 1 1907.64 1873.29 38.77 o 5 3 1 993.70 1081.76 50.46 o -5 4 1 72.11 84.65 34.47 o -4 4 1 58.32 90.94 20.38 o -3 4 1 16.48 -0.04 12.64 o -2 4 1 83.10 87.57 10.00 o -1 4 1 259.88 304.89 23.91 o 0 4 1 38.37 53.82 6.79 o 1 4 1 38.67 38.37 7.60 o 2 4 1 0.03 -3.18 8.73 o 3 4 1 10.15 6.46 10.16 o 4 4 1 5.83 8.55 14.58 o -4 5 1 587.80 582.07 41.23 o -3 5 1 378.85 433.87 33.37 o -2 5 1 1988.53 1926.80 59.53 o -1 5 1 3458.64 3453.10 54.02 o 0 5 1 1290.13 1277.66 23.81 o 1 5 1 2050.78 2050.69 39.13 o 2 5 1 1958.83 2001.26 74.15 o 3 5 1 827.28 761.89 41.40 o 4 5 1 373.87 307.93 32.92 o -3 6 1 7.21 -0.77 15.42 o -2 6 1 48.06 56.84 18.50 o -1 6 1 465.76 447.33 51.61 o 0 6 1 16.92 6.07 8.29 o 1 6 1 1.42 -3.16 10.23 o 2 6 1 0.97 -9.26 13.62 o 3 6 1 8.71 25.32 31.31 o -2 7 1 403.31 463.64 55.48 o -1 7 1 190.65 200.92 38.76 o 0 7 1 1218.37 1231.84 75.68 o 1 7 1 443.43 511.42 37.28 o 2 7 1 226.57 189.49 40.59 o -5 0 2 368.14 408.97 39.37 o -4 0 2 1004.97 1045.50 39.81 o -3 0 2 6276.79 6225.63 64.90 o -2 0 2 1940.65 1844.64 22.32 o -1 0 2 11961.25 12112.61 91.55 o 0 0 2 12041.73 12205.76 161.57 o 1 0 2 7346.58 7468.04 70.74 o 2 0 2 892.00 818.80 18.81 o 3 0 2 3098.87 3035.90 38.28 o 4 0 2 2673.37 2588.06 63.25 o 5 0 2 132.24 99.74 24.48 o -5 1 2 82.31 59.76 21.42 o -4 1 2 949.07 974.90 21.41 o -3 1 2 67.38 74.76 5.24 o -2 1 2 2605.67 2679.27 24.19 o -1 1 2 2634.37 2868.70 36.76 o 0 1 2 5497.22 5638.49 41.33 o 1 1 2 3659.33 3902.08 29.15 o 2 1 2 622.95 605.01 8.97 o 3 1 2 1791.61 1817.62 22.05 o 4 1 2 424.60 432.94 18.73 o 5 1 2 14.54 28.96 18.77 o -5 2 2 2125.02 2214.36 51.20 o -4 2 2 2355.48 2388.56 39.01 o -3 2 2 713.72 679.47 15.38 o -2 2 2 3630.82 3408.91 32.81 o -1 2 2 9016.18 9038.39 87.77 o 0 2 2 128.61 122.51 4.80 o 1 2 2 99.73 69.95 5.17 o 2 2 2 8837.40 9011.00 65.19 o 3 2 2 1970.84 1991.77 34.42 o 4 2 2 1686.05 1702.39 32.03 o 5 2 2 1852.24 1810.62 54.15 o -5 3 2 0.11 0.79 20.05 o -4 3 2 710.60 647.41 31.20 o -3 3 2 27.26 21.64 9.65 o -2 3 2 2245.58 2234.06 46.37 o -1 3 2 597.09 580.01 15.99 o 0 3 2 344.45 390.47 10.27 o 1 3 2 2760.97 2938.70 46.82 o 2 3 2 67.27 60.45 7.51 o 3 3 2 455.82 462.42 45.72 o 4 3 2 297.06 281.20 29.97 o 5 3 2 0.69 -0.96 13.33 o -5 4 2 229.47 201.47 30.49 o -4 4 2 642.72 633.64 39.40 o -3 4 2 3953.06 4024.05 74.56 o -2 4 2 1219.53 1209.80 27.86 o -1 4 2 952.12 957.81 23.28 o 0 4 2 5464.45 5407.75 54.20 o 1 4 2 3386.51 3437.85 49.17 o 2 4 2 324.23 339.73 24.54 o 3 4 2 2226.03 2197.79 51.54 o 4 4 2 1402.24 1476.46 151.25 o -4 5 2 234.22 244.37 30.58 o -3 5 2 4.28 -0.02 13.52 o -2 5 2 361.64 384.41 23.60 o -1 5 2 436.47 457.84 33.15 o 0 5 2 238.62 249.08 12.54 o 1 5 2 567.36 596.40 20.92 o 2 5 2 14.39 21.28 11.30 o 3 5 2 527.99 453.00 33.73 o 4 5 2 129.31 112.48 23.84 o -3 6 2 181.24 168.41 26.26 o -2 6 2 1494.89 1413.36 54.45 o -1 6 2 826.84 931.35 32.79 o 0 6 2 239.85 239.97 25.76 o 1 6 2 1751.44 1839.13 47.77 o 2 6 2 2659.05 2654.85 78.03 o 3 6 2 500.03 520.88 39.79 o -2 7 2 45.31 61.49 20.38 o -1 7 2 94.46 67.72 27.94 o 0 7 2 29.82 57.11 26.92 o 1 7 2 248.94 295.22 31.15 o 2 7 2 3.92 27.13 26.31 o -5 1 3 528.64 575.63 32.27 o -4 1 3 2195.72 2284.68 32.05 o -3 1 3 1904.03 1921.91 20.56 o -2 1 3 6006.12 5970.32 43.81 o -1 1 3 1858.33 1763.52 17.65 o 0 1 3 8833.75 9019.38 68.82 o 1 1 3 9480.49 9598.41 69.51 o 2 1 3 5528.53 5627.39 40.44 o 3 1 3 1243.69 1215.99 17.49 o 4 1 3 1989.81 2065.94 31.78 o 5 1 3 964.28 989.30 40.11 o -5 2 3 86.35 72.12 14.13 o -4 2 3 0.18 -2.07 6.61 o -3 2 3 0.01 -3.39 4.79 o -2 2 3 30.08 28.66 4.32 o -1 2 3 1261.45 1336.08 20.34 o 0 2 3 271.58 281.99 6.89 o 1 2 3 209.34 208.76 7.38 o 2 2 3 0.07 1.01 2.96 o 3 2 3 0.13 -1.98 5.10 o 4 2 3 251.70 242.16 14.88 o 5 2 3 0.42 -8.64 11.42 o -5 3 3 589.54 546.55 43.44 o -4 3 3 1344.15 1287.73 33.90 o -3 3 3 1999.38 1962.73 45.56 o -2 3 3 2423.50 2327.76 37.40 o -1 3 3 3604.95 3531.43 46.68 o 0 3 3 3710.80 3643.01 37.44 o 1 3 3 3307.22 3475.91 54.57 o 2 3 3 2406.56 2340.32 45.45 o 3 3 3 2021.15 2036.85 57.18 o 4 3 3 1100.28 1150.83 47.07 o 5 3 3 858.25 868.44 28.96 o -5 4 3 2.88 -1.63 26.72 o -4 4 3 78.15 69.60 18.43 o -3 4 3 0.01 0.89 9.47 o -2 4 3 193.86 178.59 30.24 o -1 4 3 90.65 103.67 10.07 o 0 4 3 639.65 657.33 16.50 o 1 4 3 211.36 194.46 13.40 o 2 4 3 0.04 -2.27 7.75 o 3 4 3 85.16 61.08 13.02 o 4 4 3 2.37 -1.71 27.74 o -4 5 3 552.37 549.66 74.04 o -3 5 3 337.32 346.82 36.31 o -2 5 3 1456.34 1408.88 45.97 o -1 5 3 1577.13 1578.70 34.16 o 0 5 3 2558.09 2535.37 35.28 o 1 5 3 1754.78 1804.39 36.03 o 2 5 3 2572.46 2581.84 57.03 o 3 5 3 1067.54 1132.98 84.96 o 4 5 3 310.49 324.11 33.78 o -3 6 3 6.82 8.04 15.64 o -2 6 3 12.46 38.43 22.23 o -1 6 3 464.83 470.96 25.56 o 0 6 3 225.09 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374.99 388.46 23.15 o -4 3 5 1223.51 1241.35 30.56 o -3 3 5 3754.55 3646.27 55.01 o -2 3 5 2590.03 2646.36 41.73 o -1 3 5 1687.52 1586.14 28.30 o 0 3 5 6284.76 6284.72 57.13 o 1 3 5 2138.43 2044.07 24.42 o 2 3 5 1202.00 1256.90 42.21 o 3 3 5 1451.21 1483.63 38.65 o 4 3 5 2215.77 2246.89 43.01 o 5 3 5 398.79 390.61 22.93 o -4 4 5 9.18 8.39 14.43 o -3 4 5 16.66 12.93 10.70 o -2 4 5 147.27 147.07 12.32 o -1 4 5 142.54 176.76 22.96 o 0 4 5 522.10 564.94 14.21 o 1 4 5 4.61 13.54 5.90 o 2 4 5 6.66 10.03 8.85 o 3 4 5 16.59 7.26 11.32 o 4 4 5 81.01 95.52 45.08 o -4 5 5 810.92 862.59 48.50 o -3 5 5 383.10 406.37 32.34 o -2 5 5 1310.39 1309.95 40.46 o -1 5 5 2853.39 2813.04 48.04 o 0 5 5 244.11 279.18 12.40 o 1 5 5 1073.52 1102.52 32.96 o 2 5 5 3218.74 3178.16 64.53 o 3 5 5 1101.28 1176.88 49.91 o 4 5 5 335.04 297.97 32.60 o -3 6 5 0.29 10.76 17.29 o -2 6 5 16.41 12.74 14.97 o -1 6 5 0.14 11.36 13.90 o 0 6 5 252.90 248.69 28.56 o 1 6 5 91.61 84.16 19.90 o 2 6 5 2.18 7.58 14.20 o 3 6 5 2.86 -6.02 14.71 o -2 7 5 1068.91 1079.54 52.61 o -1 7 5 769.99 652.32 55.69 o 0 7 5 1361.47 1415.39 78.53 o 1 7 5 833.30 816.81 45.48 o -5 0 6 700.45 685.56 46.71 o -4 0 6 657.29 689.99 21.99 o -3 0 6 4773.96 4637.14 61.31 o -2 0 6 4108.83 4046.62 43.51 o -1 0 6 13414.32 14495.01 109.21 o 0 0 6 10821.26 11045.51 101.09 o 1 0 6 18131.97 18260.49 229.53 o 2 0 6 5132.15 5433.90 59.18 o 3 0 6 3159.58 3222.75 40.35 o 4 0 6 4574.51 4511.38 161.35 o 5 0 6 403.85 382.86 38.96 o -5 1 6 225.30 194.15 30.19 o -4 1 6 325.36 327.35 12.77 o -3 1 6 30.50 27.26 5.40 o -2 1 6 1426.12 1421.10 16.18 o -1 1 6 75.40 93.36 4.22 o 0 1 6 359.93 410.88 5.68 o 1 1 6 1469.40 1460.72 15.75 o 2 1 6 17.32 23.21 4.13 o 3 1 6 506.34 485.66 13.88 o 4 1 6 1.59 -4.95 6.60 o 5 1 6 11.66 -0.48 11.68 o -5 2 6 1081.42 1065.98 35.14 o -4 2 6 2416.35 2428.90 39.65 o -3 2 6 571.61 585.57 14.00 o -2 2 6 2376.76 2347.58 23.97 o -1 2 6 16087.08 16087.68 219.59 o 0 2 6 3012.43 2959.98 31.23 o 1 2 6 1983.02 2001.10 20.43 o 2 2 6 8709.23 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