#------------------------------------------------------------------------------ #$Date: 2013-02-22 12:27:16 +0200 (Fri, 22 Feb 2013) $ #$Revision: 74188 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/62/2236217.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_2236217_Fobs loop_ _publ_author_name 'Young, Cyril' 'Roodt, Andreas' 'Bezuidenhoudt, Barend C. B.' _publ_section_title ; \m-(2,2'-Bipyrimidine)-bis[dichloridopalladium(II)] dimethylformamide monosolvate ; _journal_coeditor_code GG2102 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1374 _journal_volume 68 _journal_year 2012 _space_group_IT_number 12 _symmetry_space_group_name_Hall '-C 2y' _symmetry_space_group_name_H-M 'C 1 2/m 1' _cell_angle_alpha 90.000 _cell_angle_beta 108.229 _cell_angle_gamma 90.000 _cell_length_a 10.7299 _cell_length_b 14.2399 _cell_length_c 5.9381 _exptl_crystal_F_000 550.00 _reflns_d_resolution_high 0.7507 _[local]_cod_data_source_file gg2102Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 9Tcy1_0m in C2' _shelx_refln_list_code 4 _shelx_f_calc_maximum 331.22 _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' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z' '-x, -y, -z' 'x, -y, z' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, 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 2 0 0 398.56 264.11 16.64 o 4 0 0 4.45 3.46 6.12 o 6 0 0 754.35 846.32 59.44 o 8 0 0 1306.00 1350.99 156.91 o 10 0 0 6974.16 7447.51 270.32 o 12 0 0 1270.87 1124.32 331.23 o 3 1 0 30069.88 30290.81 224.96 o 5 1 0 469.64 404.78 25.20 o 7 1 0 2422.78 2299.41 80.29 o 9 1 0 393.43 419.70 45.93 o 11 1 0 3055.26 3099.17 171.56 o 13 1 0 6287.97 6884.83 302.25 o 2 2 0 3388.92 3053.18 39.70 o 4 2 0 8432.12 8271.52 95.60 o 6 2 0 6759.23 6815.27 164.27 o 8 2 0 857.54 886.51 60.35 o 10 2 0 5637.55 5788.03 183.84 o 12 2 0 514.05 419.53 66.81 o 1 3 0 2081.54 1996.66 26.09 o 3 3 0 13727.00 13384.46 119.43 o 5 3 0 9.09 3.05 6.07 o 7 3 0 19111.32 18986.19 302.24 o 9 3 0 3328.06 3315.91 121.56 o 11 3 0 269.63 307.29 54.70 o 13 3 0 877.35 854.51 247.40 o 0 4 0 2328.19 2032.64 37.11 o 2 4 0 1961.45 2144.08 35.20 o 4 4 0 22464.95 22000.53 194.84 o 6 4 0 21349.19 21809.35 248.11 o 8 4 0 418.68 337.34 34.52 o 10 4 0 2445.79 2221.73 149.10 o 12 4 0 411.93 247.73 74.82 o 1 5 0 4367.95 4523.61 47.11 o 3 5 0 10262.67 10771.56 109.50 o 5 5 0 913.48 978.20 41.08 o 7 5 0 14623.76 14702.36 213.57 o 9 5 0 5465.35 5464.67 172.55 o 11 5 0 87.49 60.51 27.51 o 13 5 0 430.44 315.23 116.04 o 0 6 0 6272.82 5865.27 88.14 o 2 6 0 476.21 464.69 19.34 o 4 6 0 12470.04 11978.61 135.45 o 6 6 0 9776.36 10169.26 167.63 o 8 6 0 187.12 134.65 24.97 o 10 6 0 2804.69 2965.83 146.11 o 12 6 0 82.50 89.19 62.50 o 1 7 0 726.92 588.25 22.78 o 3 7 0 18689.81 19480.06 163.86 o 5 7 0 99.78 56.41 12.52 o 7 7 0 3803.12 4046.83 113.17 o 9 7 0 910.13 1034.76 88.08 o 11 7 0 2256.89 2157.70 265.10 o 0 8 0 21031.21 20473.70 241.73 o 2 8 0 7418.27 7544.14 93.72 o 4 8 0 1140.16 1046.74 41.64 o 6 8 0 2826.33 2983.13 75.58 o 8 8 0 1728.48 1709.12 104.65 o 10 8 0 3273.28 3654.03 211.65 o 12 8 0 100.22 148.91 121.94 o 1 9 0 4155.73 4337.66 72.83 o 3 9 0 11176.50 11640.51 132.38 o 5 9 0 347.81 314.47 29.05 o 7 9 0 1129.24 1237.60 79.99 o 9 9 0 187.74 181.23 41.78 o 11 9 0 2656.40 2974.07 220.98 o 0 10 0 18428.49 19192.22 266.81 o 2 10 0 1965.26 1842.96 47.71 o 4 10 0 2865.95 2843.18 63.60 o 6 10 0 103.63 91.22 19.59 o 8 10 0 41.54 55.37 24.27 o 10 10 0 4906.68 4853.94 228.30 o 1 11 0 2405.52 2363.29 57.22 o 3 11 0 5646.79 5916.27 89.07 o 5 11 0 737.05 601.52 51.90 o 7 11 0 1171.76 1245.91 104.45 o 9 11 0 2487.15 2319.64 156.69 o 11 11 0 650.84 453.28 166.49 o 0 12 0 4367.06 4513.23 117.48 o 2 12 0 162.28 113.93 23.59 o 4 12 0 4201.48 4241.77 120.15 o 6 12 0 2550.38 2575.93 140.87 o 8 12 0 7.36 -3.29 24.87 o 10 12 0 2203.89 2271.99 286.67 o 1 13 0 339.16 399.56 41.21 o 3 13 0 2937.31 2966.43 143.95 o 5 13 0 160.43 68.93 23.69 o 7 13 0 4708.52 4948.51 199.73 o 9 13 0 1399.27 1410.01 186.93 o 0 14 0 850.58 833.18 111.51 o 2 14 0 9.98 14.34 16.11 o 4 14 0 3035.12 3050.47 145.55 o 6 14 0 3506.27 3385.43 179.73 o 8 14 0 84.13 27.81 55.62 o 1 15 0 379.02 347.76 65.66 o 3 15 0 2780.92 2812.67 151.42 o 5 15 0 1.69 5.93 27.77 o 7 15 0 1405.88 1353.37 147.80 o 0 16 0 2782.11 2401.68 198.79 o 2 16 0 377.66 364.14 63.78 o 4 16 0 646.92 672.42 83.43 o 6 16 0 1059.42 1177.36 138.91 o 1 17 0 900.60 992.02 102.79 o 3 17 0 1217.65 1125.05 114.70 o 5 17 0 249.78 108.90 97.32 o 0 18 0 1702.95 1624.85 267.91 o 2 18 0 478.21 334.73 100.99 o 4 18 0 138.14 67.65 78.75 o -14 0 1 2043.78 1811.50 327.13 o -12 0 1 1.79 -9.63 24.79 o -10 0 1 576.52 609.68 80.55 o -8 0 1 655.66 651.70 58.64 o -6 0 1 20619.22 19563.55 287.23 o -4 0 1 34484.20 35500.73 337.14 o -2 0 1 18035.40 16545.66 150.14 o 0 0 1 20944.11 21781.89 237.29 o 2 0 1 626.66 819.57 34.32 o 4 0 1 2001.24 2006.66 66.01 o 6 0 1 1076.76 1323.96 112.54 o 8 0 1 5003.05 4618.28 195.74 o 10 0 1 15287.23 15294.43 453.41 o 12 0 1 228.84 287.53 145.98 o -13 1 1 2942.57 2931.27 252.04 o -11 1 1 503.07 504.10 65.82 o -9 1 1 1353.30 1569.68 77.26 o -7 1 1 2318.90 2347.09 62.77 o -5 1 1 643.56 556.14 26.48 o -3 1 1 109708.02 112636.35 614.49 o -1 1 1 3604.70 3351.56 35.33 o 1 1 1 11.15 11.02 3.22 o 3 1 1 1822.24 1473.10 39.95 o 5 1 1 2006.78 2044.32 58.32 o 7 1 1 13842.61 13517.17 241.88 o 9 1 1 3188.51 2984.63 124.11 o 11 1 1 3468.27 3745.77 197.13 o -12 2 1 533.34 473.53 82.05 o -10 2 1 5107.41 4892.41 159.74 o -8 2 1 1.49 7.24 7.65 o -6 2 1 13521.91 13322.57 152.63 o -4 2 1 4832.16 4649.11 55.20 o -2 2 1 1473.96 1330.13 24.99 o 0 2 1 31817.69 31715.47 221.56 o 2 2 1 387.82 431.54 19.21 o 4 2 1 13244.28 13097.53 171.96 o 6 2 1 3943.25 3978.11 104.69 o 8 2 1 1994.56 1971.27 97.79 o 10 2 1 4421.96 4739.83 174.11 o 12 2 1 171.05 147.06 52.53 o -13 3 1 2629.84 2505.76 195.81 o -11 3 1 1020.57 827.87 87.42 o -9 3 1 6825.08 6965.90 180.47 o -7 3 1 9177.04 9230.49 158.42 o -5 3 1 0.14 -7.33 3.66 o -3 3 1 4755.87 4587.46 57.03 o -1 3 1 537.46 494.89 13.05 o 1 3 1 24581.97 25464.05 182.98 o 3 3 1 32274.11 32470.16 260.22 o 5 3 1 277.91 279.54 25.50 o 7 3 1 4446.62 4298.35 125.68 o 9 3 1 658.56 666.63 81.20 o 11 3 1 1381.81 1402.56 127.44 o -12 4 1 2462.64 2557.37 188.80 o -10 4 1 13356.88 14134.06 296.63 o -8 4 1 1149.45 1140.25 55.46 o -6 4 1 2987.23 2843.77 69.08 o -4 4 1 2162.80 2049.33 33.89 o -2 4 1 7670.02 7890.43 71.85 o 0 4 1 15143.25 14713.81 131.29 o 2 4 1 300.01 358.57 19.29 o 4 4 1 30118.32 30481.33 283.79 o 6 4 1 7656.59 7602.45 180.25 o 8 4 1 4.48 26.37 12.04 o 10 4 1 625.19 622.75 69.71 o 12 4 1 171.99 121.52 57.57 o -13 5 1 2049.19 1903.56 234.65 o -11 5 1 494.86 301.47 58.67 o -9 5 1 6903.77 7079.32 191.28 o -7 5 1 10925.66 10976.60 157.40 o -5 5 1 655.47 680.54 29.24 o -3 5 1 3527.11 3341.48 49.64 o -1 5 1 486.53 467.72 15.07 o 1 5 1 28239.80 28179.16 194.47 o 3 5 1 30323.56 30883.88 255.28 o 5 5 1 39.06 26.66 9.46 o 7 5 1 2174.03 2316.46 101.43 o 9 5 1 347.76 239.95 40.02 o 11 5 1 2070.26 2386.79 169.52 o -12 6 1 1630.96 1481.31 150.91 o -10 6 1 5034.21 5001.19 190.38 o -8 6 1 609.32 549.40 49.38 o -6 6 1 8334.38 8530.95 126.71 o -4 6 1 1316.65 1299.75 38.50 o -2 6 1 1211.91 1208.49 25.83 o 0 6 1 22210.20 23149.89 174.13 o 2 6 1 42.17 25.18 8.38 o 4 6 1 8142.91 8270.42 128.55 o 6 6 1 6246.95 6593.76 137.63 o 8 6 1 1321.72 1360.34 98.19 o 10 6 1 1260.71 1291.94 122.38 o 12 6 1 32.04 57.45 107.87 o -13 7 1 1669.13 1491.19 214.26 o -11 7 1 578.49 450.59 75.11 o -9 7 1 3371.18 3391.26 145.90 o -7 7 1 3708.06 3788.07 86.03 o -5 7 1 1928.16 2033.48 45.53 o -3 7 1 10103.16 9381.80 114.39 o -1 7 1 7283.10 7659.45 83.30 o 1 7 1 3886.91 3693.02 56.41 o 3 7 1 8195.38 8473.54 124.31 o 5 7 1 1389.32 1271.50 66.38 o 7 7 1 5000.01 5100.15 144.59 o 9 7 1 327.54 478.02 67.57 o 11 7 1 1146.95 1211.80 146.27 o -12 8 1 26.47 46.16 73.73 o -10 8 1 1311.71 1365.69 114.38 o -8 8 1 476.86 488.63 53.38 o -6 8 1 11844.56 11808.80 167.94 o -4 8 1 3918.88 3831.95 76.85 o -2 8 1 420.46 345.58 21.98 o 0 8 1 13957.33 14744.95 126.79 o 2 8 1 957.30 925.73 37.77 o 4 8 1 4063.14 4266.44 85.38 o 6 8 1 386.07 279.10 28.14 o 8 8 1 3944.11 4136.87 159.66 o 10 8 1 4313.27 4301.96 321.15 o -11 9 1 376.63 299.68 109.63 o -9 9 1 627.62 584.59 62.49 o -7 9 1 1588.07 1556.73 113.26 o -5 9 1 2514.82 2479.10 65.52 o -3 9 1 19773.41 19447.67 201.05 o -1 9 1 6797.23 7004.85 95.47 o 1 9 1 625.11 610.81 26.53 o 3 9 1 728.38 737.85 37.87 o 5 9 1 1552.76 1601.27 62.28 o 7 9 1 7628.67 7987.70 218.81 o 9 9 1 1128.72 898.50 101.71 o 11 9 1 1008.70 695.74 139.85 o -10 10 1 351.17 261.26 55.96 o -8 10 1 97.37 89.62 22.25 o -6 10 1 6729.86 6861.22 158.92 o -4 10 1 4661.15 4640.78 93.28 o -2 10 1 2235.58 2426.63 63.33 o 0 10 1 7589.72 7880.90 97.50 o 2 10 1 102.52 95.38 13.01 o 4 10 1 906.17 1015.47 46.62 o 6 10 1 2841.25 2842.08 132.98 o 8 10 1 2061.61 1922.77 141.89 o 10 10 1 3789.89 3489.32 281.85 o -11 11 1 7.09 26.97 85.59 o -9 11 1 181.10 89.08 30.90 o -7 11 1 3442.14 3331.14 151.63 o -5 11 1 41.37 41.54 13.13 o -3 11 1 8634.13 8876.89 143.69 o -1 11 1 262.60 219.56 21.71 o 1 11 1 4514.82 4711.60 78.93 o 3 11 1 903.79 859.08 50.52 o 5 11 1 211.60 109.32 32.47 o 7 11 1 5882.08 5610.04 211.18 o 9 11 1 756.13 827.99 104.51 o -10 12 1 2364.35 2554.58 166.20 o -8 12 1 665.53 682.10 79.54 o -6 12 1 1979.40 1952.24 116.01 o -4 12 1 840.85 716.66 59.38 o -2 12 1 1153.11 1220.60 52.28 o 0 12 1 5170.54 5179.70 91.68 o 2 12 1 195.79 151.58 22.46 o 4 12 1 3556.50 3522.32 123.23 o 6 12 1 3487.85 3643.59 191.89 o 8 12 1 59.44 60.32 35.45 o -9 13 1 2135.65 2376.08 156.95 o -7 13 1 2506.08 2574.58 143.14 o -5 13 1 156.56 217.44 35.78 o -3 13 1 1516.24 1687.96 94.86 o -1 13 1 76.13 33.45 16.32 o 1 13 1 3843.63 4037.71 122.38 o 3 13 1 7271.38 7346.06 179.71 o 5 13 1 11.78 33.78 18.37 o 7 13 1 909.13 953.09 105.97 o 9 13 1 132.31 80.26 83.64 o -8 14 1 157.17 140.74 47.32 o -6 14 1 1820.96 1911.90 152.31 o -4 14 1 116.74 140.72 28.78 o -2 14 1 162.48 147.90 29.75 o 0 14 1 4342.90 4416.20 158.81 o 2 14 1 0.62 -10.96 11.99 o 4 14 1 3259.17 3437.13 167.75 o 6 14 1 1301.03 1335.10 124.03 o 8 14 1 149.11 211.87 100.53 o -7 15 1 1592.31 1866.77 136.00 o -5 15 1 104.20 52.34 23.44 o -3 15 1 1297.73 1472.63 106.21 o -1 15 1 455.49 461.16 59.71 o 1 15 1 1861.62 1800.18 105.00 o 3 15 1 2222.61 2188.00 138.26 o 5 15 1 14.75 -1.41 28.44 o 7 15 1 996.49 1103.74 182.80 o -6 16 1 1479.39 1567.01 210.99 o -4 16 1 1176.98 1123.10 101.68 o -2 16 1 585.89 679.64 78.20 o 0 16 1 1671.58 1783.43 143.00 o 2 16 1 169.11 112.02 37.78 o 4 16 1 998.18 1086.05 126.34 o 6 16 1 243.60 167.73 94.12 o -5 17 1 180.82 158.34 61.52 o -3 17 1 2550.98 2562.57 150.40 o -1 17 1 644.45 575.09 77.49 o 1 17 1 90.96 64.47 42.65 o 3 17 1 1040.75 1185.29 137.31 o 5 17 1 654.52 914.57 165.32 o -4 18 1 476.83 425.60 85.13 o -2 18 1 119.50 80.24 54.68 o 0 18 1 1167.31 859.49 116.36 o 2 18 1 125.15 15.26 67.97 o -14 0 2 132.20 225.12 124.28 o -12 0 2 740.44 748.05 170.01 o -10 0 2 1995.67 2006.55 170.64 o -8 0 2 12.65 16.83 11.15 o -6 0 2 60919.77 62142.26 694.17 o -4 0 2 2330.45 2005.70 44.31 o -2 0 2 2098.82 2219.68 40.02 o 0 0 2 497.91 257.27 24.44 o 2 0 2 4808.84 5021.28 129.60 o 4 0 2 25623.19 24108.79 388.70 o 6 0 2 11487.97 10936.59 301.48 o 8 0 2 4514.95 4338.86 264.63 o 10 0 2 649.57 578.02 86.03 o -13 1 2 894.70 796.37 130.48 o -11 1 2 97.03 44.42 22.43 o -9 1 2 10192.26 10484.17 217.18 o -7 1 2 13551.03 14161.15 167.38 o -5 1 2 1638.36 1601.37 34.89 o -3 1 2 13515.21 13104.51 114.39 o -1 1 2 89.33 115.20 9.59 o 1 1 2 5912.70 5741.09 75.13 o 3 1 2 5868.48 5992.51 95.67 o 5 1 2 4301.59 4228.48 117.54 o 7 1 2 16190.70 16217.83 286.88 o 9 1 2 734.87 733.18 68.63 o 11 1 2 327.96 373.24 123.32 o -14 2 2 547.70 326.75 107.01 o -12 2 2 1645.83 1627.71 165.47 o -10 2 2 3411.10 3617.86 146.95 o -8 2 2 85.87 48.32 10.53 o -6 2 2 14819.71 15044.88 162.31 o -4 2 2 4568.33 4382.10 52.32 o -2 2 2 6054.78 6256.01 70.02 o 0 2 2 13721.37 13050.04 108.65 o 2 2 2 450.48 454.56 26.86 o 4 2 2 13557.30 13132.35 200.03 o 6 2 2 2950.39 2978.25 104.65 o 8 2 2 2029.79 1895.29 105.30 o 10 2 2 2623.13 2631.39 171.44 o -13 3 2 5777.70 6108.14 487.76 o -11 3 2 512.80 438.18 71.17 o -9 3 2 2420.84 2301.19 93.42 o -7 3 2 1288.69 1245.47 44.84 o -5 3 2 2486.25 2316.05 49.67 o -3 3 2 20256.39 20176.85 176.86 o -1 3 2 3023.98 3553.23 54.61 o 1 3 2 27569.60 28549.99 213.95 o 3 3 2 7535.06 7494.70 110.79 o 5 3 2 182.24 101.06 19.34 o 7 3 2 2092.18 2374.20 105.67 o 9 3 2 26.59 15.32 16.96 o 11 3 2 4123.79 4088.75 297.30 o -12 4 2 2886.64 2741.81 186.16 o -10 4 2 4756.67 4742.56 174.47 o -8 4 2 332.40 302.86 26.65 o -6 4 2 2467.41 2635.30 82.80 o -4 4 2 0.74 6.00 2.87 o -2 4 2 24830.57 25050.35 262.24 o 0 4 2 49288.95 49945.10 355.12 o 2 4 2 313.28 204.23 16.82 o 4 4 2 1103.09 1017.05 51.95 o 6 4 2 510.75 460.38 56.60 o 8 4 2 3673.90 3797.80 152.85 o 10 4 2 3204.37 3245.14 192.44 o -13 5 2 5439.69 5428.70 258.47 o -11 5 2 1390.95 1288.90 126.14 o -9 5 2 1472.36 1408.55 86.56 o -7 5 2 816.10 821.47 44.81 o -5 5 2 4342.71 4437.81 71.18 o -3 5 2 18371.38 18719.18 200.78 o -1 5 2 845.10 872.55 34.47 o 1 5 2 14294.94 14424.47 179.16 o 3 5 2 10542.78 10087.89 144.39 o 5 5 2 173.82 153.23 22.88 o 7 5 2 1284.31 1473.37 90.08 o 9 5 2 87.96 42.98 24.91 o 11 5 2 4413.13 4461.27 297.38 o -12 6 2 2085.35 2328.76 180.20 o -10 6 2 4170.07 4165.14 303.78 o -8 6 2 5.15 12.10 8.82 o -6 6 2 3831.57 3709.55 77.37 o -4 6 2 1754.77 1863.30 46.01 o -2 6 2 11005.14 11279.25 145.77 o 0 6 2 18643.90 19052.99 169.64 o 2 6 2 12.22 -0.52 5.08 o 4 6 2 3958.33 4146.70 101.74 o 6 6 2 516.79 551.91 52.82 o 8 6 2 2508.41 2770.27 160.54 o 10 6 2 4018.91 4196.59 246.14 o -13 7 2 1615.15 2165.44 339.44 o -11 7 2 6.57 25.73 50.56 o -9 7 2 6308.87 6438.86 205.72 o -7 7 2 2219.20 2242.45 81.38 o -5 7 2 7.70 9.20 5.35 o -3 7 2 14171.47 14405.67 153.67 o -1 7 2 349.75 300.51 16.24 o 1 7 2 5735.38 5841.62 135.91 o 3 7 2 3748.05 3602.90 78.36 o 5 7 2 3811.76 3683.44 108.24 o 7 7 2 3892.24 3859.19 139.48 o 9 7 2 1492.36 1422.64 128.31 o 11 7 2 1623.28 1576.38 204.66 o -12 8 2 1294.34 1229.88 179.34 o -10 8 2 1812.93 1755.84 125.98 o -8 8 2 912.80 927.90 70.22 o -6 8 2 9426.22 9057.79 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