#------------------------------------------------------------------------------ #$Date: 2012-09-11 12:26:43 +0300 (Tue, 11 Sep 2012) $ #$Revision: 66590 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/60/2236014.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_2236014_Fobs loop_ _publ_author_name 'Warsink, Stefan' 'Roodt, Andreas' _publ_section_title ; trans-Bis[1-(2-benzamidoethyl)-3-(2,4,6-trimethylphenyl)imidazol-2-ylidene]dichloridopalladium(II) ; _journal_coeditor_code WM2660 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1075 _journal_page_last m1076 _journal_volume 68 _journal_year 2012 _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 113.310 _cell_angle_gamma 90.000 _cell_length_a 12.5940 _cell_length_b 11.7360 _cell_length_c 14.4030 _exptl_crystal_F_000 872.00 _reflns_d_resolution_high 0.7494 _[local]_cod_data_source_file wm2660Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 12Tsw1_0ma in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 219.46 _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 24328.66 22923.89 296.84 o 2 0 0 20200.95 19918.58 193.20 o 3 0 0 1599.70 1771.76 18.62 o 4 0 0 4444.89 4589.25 55.16 o 5 0 0 1786.28 1915.00 31.55 o 6 0 0 102.94 66.97 4.45 o 7 0 0 5074.79 5221.16 64.84 o 8 0 0 299.38 269.99 8.53 o 9 0 0 3665.35 3436.16 47.52 o 10 0 0 3448.50 3384.42 48.11 o 11 0 0 2451.04 2474.97 38.93 o 12 0 0 1263.31 1297.94 25.88 o 13 0 0 1006.08 972.25 22.56 o 14 0 0 366.03 387.90 21.38 o 15 0 0 124.31 124.76 15.15 o 1 1 0 1121.19 1186.99 7.29 o 2 1 0 576.12 646.16 5.72 o 3 1 0 36184.63 36139.72 293.37 o 4 1 0 2229.34 2419.95 15.64 o 5 1 0 1187.93 1215.35 12.12 o 6 1 0 4332.60 4753.66 36.78 o 7 1 0 3.08 2.08 1.51 o 8 1 0 35.75 36.74 2.93 o 9 1 0 8.93 3.18 2.07 o 10 1 0 6.43 11.50 4.19 o 11 1 0 2.48 -4.29 2.14 o 12 1 0 24.01 15.34 3.29 o 13 1 0 34.22 25.39 4.44 o 14 1 0 3.14 -6.51 4.07 o 15 1 0 3.05 -6.06 5.03 o 0 2 0 1499.08 1476.95 14.00 o 1 2 0 5740.29 5827.56 35.43 o 2 2 0 217.67 261.91 2.80 o 3 2 0 16692.74 16674.04 93.07 o 4 2 0 2012.42 1926.65 14.51 o 5 2 0 49.65 32.15 1.60 o 6 2 0 456.80 400.71 6.13 o 7 2 0 1903.49 1872.33 19.93 o 8 2 0 3547.19 3578.29 34.22 o 9 2 0 2582.89 2506.36 26.44 o 10 2 0 5569.96 5461.04 50.53 o 11 2 0 2131.74 2088.10 24.55 o 12 2 0 1179.16 1146.44 17.08 o 13 2 0 1012.28 1036.54 18.32 o 14 2 0 705.47 725.61 22.92 o 15 2 0 447.94 441.90 21.16 o 1 3 0 702.23 729.39 6.11 o 2 3 0 1111.24 1145.04 8.36 o 3 3 0 6863.95 7028.40 42.26 o 4 3 0 65.32 78.53 2.90 o 5 3 0 889.81 924.37 9.35 o 6 3 0 178.72 179.84 6.75 o 7 3 0 1021.20 1025.03 13.24 o 8 3 0 60.53 59.57 3.57 o 9 3 0 380.62 406.01 8.43 o 10 3 0 1.56 0.54 2.29 o 11 3 0 21.95 17.51 3.24 o 12 3 0 11.09 5.69 2.86 o 13 3 0 28.81 37.11 5.67 o 14 3 0 3.81 -3.42 4.56 o 15 3 0 21.92 14.53 8.45 o 0 4 0 1001.49 833.28 10.18 o 1 4 0 7043.01 7105.95 44.14 o 2 4 0 208.18 165.48 2.95 o 3 4 0 7879.55 7665.21 44.86 o 4 4 0 9796.35 9778.31 65.56 o 5 4 0 4146.23 3954.04 32.17 o 6 4 0 6582.54 6798.09 58.75 o 7 4 0 2120.91 2086.45 33.75 o 8 4 0 392.35 401.21 8.60 o 9 4 0 1102.93 1099.61 16.43 o 10 4 0 980.26 1041.21 16.47 o 11 4 0 1552.69 1652.88 22.87 o 12 4 0 66.16 81.88 6.43 o 13 4 0 362.72 313.51 16.66 o 14 4 0 95.45 84.71 9.10 o 1 5 0 5.99 4.33 1.24 o 2 5 0 645.88 684.67 7.09 o 3 5 0 392.34 327.04 4.81 o 4 5 0 778.53 866.09 9.70 o 5 5 0 22.50 28.22 3.24 o 6 5 0 79.73 78.47 4.80 o 7 5 0 83.77 63.61 4.13 o 8 5 0 785.62 801.12 13.37 o 9 5 0 101.18 102.38 5.57 o 10 5 0 4.20 7.24 2.93 o 11 5 0 57.87 52.51 5.29 o 12 5 0 385.11 372.21 13.83 o 13 5 0 202.76 210.55 12.90 o 14 5 0 805.59 756.91 24.31 o 0 6 0 393.66 362.94 7.83 o 1 6 0 582.07 460.32 6.66 o 2 6 0 2347.54 2363.16 18.45 o 3 6 0 5187.51 5069.69 36.65 o 4 6 0 8192.32 8314.66 63.31 o 5 6 0 3700.06 3713.41 34.25 o 6 6 0 5882.90 5896.32 53.29 o 7 6 0 3160.31 3202.09 34.96 o 8 6 0 2667.97 2724.80 39.02 o 9 6 0 1350.60 1301.20 19.26 o 10 6 0 1051.13 1045.48 17.27 o 11 6 0 73.24 75.01 6.20 o 12 6 0 1001.39 1010.50 28.43 o 13 6 0 632.28 685.76 18.23 o 14 6 0 1062.94 1083.22 27.40 o 1 7 0 0.01 -0.24 1.31 o 2 7 0 22.58 16.55 1.77 o 3 7 0 66.38 84.72 3.53 o 4 7 0 2.57 8.81 2.46 o 5 7 0 28.33 28.79 3.11 o 6 7 0 3.51 7.98 3.07 o 7 7 0 27.63 25.27 3.14 o 8 7 0 1392.63 1443.59 19.43 o 9 7 0 1034.28 1023.32 18.03 o 10 7 0 22.46 29.75 4.84 o 11 7 0 354.47 340.89 12.37 o 12 7 0 97.42 85.77 7.53 o 13 7 0 32.68 33.77 5.99 o 0 8 0 2944.84 2940.53 36.61 o 1 8 0 2975.75 3176.10 29.88 o 2 8 0 1337.84 1416.05 14.50 o 3 8 0 2357.96 2328.74 24.76 o 4 8 0 3577.25 3525.02 37.83 o 5 8 0 6237.07 6207.44 60.97 o 6 8 0 5299.98 5255.20 62.92 o 7 8 0 1528.05 1567.04 22.00 o 8 8 0 366.38 369.63 9.29 o 9 8 0 629.39 639.52 13.71 o 10 8 0 517.78 512.15 13.38 o 11 8 0 11.00 10.25 3.79 o 12 8 0 100.08 91.23 7.39 o 13 8 0 532.27 579.79 23.74 o 1 9 0 0.70 4.61 1.92 o 2 9 0 68.74 77.36 4.23 o 3 9 0 40.50 34.38 3.61 o 4 9 0 135.69 142.34 6.36 o 5 9 0 2.44 4.85 2.73 o 6 9 0 65.10 52.66 5.86 o 7 9 0 501.98 496.89 11.58 o 8 9 0 586.40 585.91 15.39 o 9 9 0 92.31 87.09 7.27 o 10 9 0 25.29 24.70 5.10 o 11 9 0 9.33 4.76 4.24 o 12 9 0 209.28 201.36 10.73 o 0 10 0 1569.04 1496.25 36.38 o 1 10 0 1221.79 1231.03 17.24 o 2 10 0 1423.95 1370.35 18.01 o 3 10 0 719.86 717.81 12.22 o 4 10 0 483.50 490.28 12.35 o 5 10 0 2397.76 2461.05 30.74 o 6 10 0 2276.90 2297.42 35.30 o 7 10 0 896.08 915.20 19.87 o 8 10 0 17.69 18.03 4.38 o 9 10 0 351.28 358.96 13.12 o 10 10 0 385.07 445.76 21.29 o 11 10 0 612.58 638.06 22.08 o 1 11 0 25.49 23.65 3.85 o 2 11 0 416.11 416.95 10.31 o 3 11 0 1477.41 1454.53 34.97 o 4 11 0 224.83 231.71 8.77 o 5 11 0 5.34 -1.48 4.46 o 6 11 0 40.74 33.43 6.77 o 7 11 0 29.67 25.54 8.35 o 8 11 0 103.65 85.34 9.72 o 9 11 0 75.84 73.43 9.35 o 10 11 0 10.60 0.86 6.02 o 0 12 0 913.67 891.11 59.72 o 1 12 0 413.96 435.27 18.96 o 2 12 0 1171.91 1219.39 29.38 o 3 12 0 2122.85 2122.16 41.51 o 4 12 0 2109.94 2151.95 56.65 o 5 12 0 1995.51 2043.99 41.30 o 6 12 0 733.35 782.89 23.97 o 7 12 0 520.73 556.66 27.85 o 8 12 0 969.51 979.44 28.00 o 9 12 0 1306.42 1341.39 54.86 o 1 13 0 19.27 29.90 6.71 o 2 13 0 824.84 793.40 27.91 o 3 13 0 617.91 601.92 20.89 o 4 13 0 12.00 8.55 5.42 o 5 13 0 18.14 7.92 5.88 o 6 13 0 93.25 89.02 11.63 o 7 13 0 297.43 290.78 19.99 o 8 13 0 849.75 880.40 31.04 o 0 14 0 3645.56 3620.40 122.29 o 1 14 0 1751.00 1739.77 45.55 o 2 14 0 1433.06 1410.20 40.19 o 3 14 0 600.76 617.85 28.10 o 4 14 0 450.33 479.66 27.03 o 5 14 0 214.69 210.98 17.48 o 6 14 0 410.47 381.01 23.37 o 1 15 0 111.47 131.60 14.70 o 2 15 0 114.93 119.60 14.03 o 3 15 0 31.87 27.01 8.85 o 4 15 0 93.47 107.51 13.83 o -15 1 1 14.68 3.08 5.15 o -14 1 1 199.80 186.67 10.69 o -13 1 1 226.52 247.57 9.12 o -12 1 1 710.39 709.43 12.58 o -11 1 1 915.10 914.04 14.00 o -10 1 1 4732.74 4755.26 44.60 o -9 1 1 3472.52 3425.87 34.09 o -8 1 1 4810.64 4842.28 43.61 o -7 1 1 6085.22 6177.06 50.05 o -6 1 1 248.68 207.08 4.05 o -5 1 1 1915.95 1724.56 13.94 o -4 1 1 1224.95 1487.68 13.30 o -3 1 1 11124.32 11282.16 63.48 o -2 1 1 361.49 345.56 3.12 o -1 1 1 13613.00 13540.73 113.45 o 0 1 1 15793.82 15104.44 171.79 o 1 1 1 2860.75 3044.60 17.79 o 2 1 1 11762.08 11816.42 83.68 o 3 1 1 13986.93 13741.27 77.01 o 4 1 1 6142.93 5982.40 44.49 o 5 1 1 2409.80 2348.31 17.15 o 6 1 1 71.61 56.54 4.93 o 7 1 1 1418.70 1439.25 16.47 o 8 1 1 2.27 8.42 2.56 o 9 1 1 1043.90 1036.93 16.97 o 10 1 1 1995.85 1985.10 23.02 o 11 1 1 2534.38 2513.68 28.11 o 12 1 1 2605.72 2572.92 29.40 o 13 1 1 1337.83 1359.36 21.20 o 14 1 1 668.22 663.67 21.48 o 15 1 1 401.38 376.86 26.54 o -15 2 1 1.71 0.12 4.91 o -14 2 1 13.13 11.99 4.73 o -13 2 1 1.63 -5.02 2.98 o -12 2 1 108.76 110.66 6.21 o -11 2 1 5.80 5.09 2.49 o -10 2 1 156.15 165.45 6.09 o -9 2 1 535.49 540.24 9.43 o -8 2 1 693.31 716.78 10.66 o -7 2 1 2158.83 2181.58 21.03 o -6 2 1 654.73 830.75 9.44 o -5 2 1 342.99 355.31 4.41 o -4 2 1 1088.88 1108.39 8.57 o -3 2 1 4421.53 4764.44 28.83 o -2 2 1 1271.63 1398.88 9.49 o -1 2 1 4235.48 4482.45 29.55 o 0 2 1 11900.17 12458.35 77.75 o 1 2 1 3521.38 3634.95 21.44 o 2 2 1 8.55 24.36 0.99 o 3 2 1 3245.58 3229.04 20.05 o 4 2 1 147.97 125.22 2.40 o 5 2 1 4454.02 4814.10 34.29 o 6 2 1 776.25 869.69 10.62 o 7 2 1 3.95 2.81 1.44 o 8 2 1 115.10 95.59 4.35 o 9 2 1 1722.77 1763.19 20.63 o 10 2 1 3.16 6.94 3.05 o 11 2 1 676.64 640.56 11.80 o 12 2 1 0.54 -3.33 2.72 o 13 2 1 190.58 209.83 9.94 o 14 2 1 648.94 714.52 31.13 o -15 3 1 145.95 155.53 12.31 o -14 3 1 243.42 274.36 13.93 o -13 3 1 1514.56 1451.63 24.26 o -12 3 1 869.14 852.67 16.98 o -11 3 1 2903.69 2893.09 38.19 o -10 3 1 2290.47 2351.46 27.82 o -9 3 1 2376.70 2375.10 27.23 o -8 3 1 2500.02 2357.06 26.34 o -7 3 1 2577.61 2473.57 36.39 o -6 3 1 7695.26 8048.45 67.47 o -5 3 1 1379.88 1368.67 12.51 o -4 3 1 8620.60 8708.78 51.91 o -3 3 1 236.37 205.05 2.72 o -2 3 1 5131.87 5098.14 31.83 o -1 3 1 23020.19 23160.93 137.38 o 0 3 1 32913.04 32870.41 378.98 o 1 3 1 9212.11 9475.05 57.47 o 2 3 1 6389.36 6229.73 37.43 o 3 3 1 8037.39 7929.46 46.05 o 4 3 1 9175.58 9499.68 58.82 o 5 3 1 7.05 23.50 2.60 o 6 3 1 5524.34 5622.02 46.38 o 7 3 1 1373.89 1177.54 14.71 o 8 3 1 8347.50 8521.29 73.22 o 9 3 1 2318.89 2263.22 25.03 o 10 3 1 1977.99 1922.79 22.92 o 11 3 1 870.65 879.15 14.33 o 12 3 1 700.64 694.23 13.14 o 13 3 1 1244.12 1214.59 22.02 o 14 3 1 119.62 143.93 14.26 o -15 4 1 0.33 -10.42 5.21 o -14 4 1 17.70 16.44 5.64 o -13 4 1 54.83 49.92 5.86 o -12 4 1 813.06 798.86 16.59 o -11 4 1 795.23 772.86 14.13 o -10 4 1 236.35 252.72 7.68 o -9 4 1 187.49 193.89 6.58 o -8 4 1 825.18 885.48 13.54 o -7 4 1 1494.99 1456.82 17.19 o -6 4 1 1031.70 1040.28 13.15 o -5 4 1 190.87 184.50 4.06 o -4 4 1 511.04 532.85 5.77 o -3 4 1 962.50 927.06 8.38 o -2 4 1 397.44 392.02 4.53 o -1 4 1 3461.57 3577.73 23.60 o 0 4 1 264.97 300.88 3.86 o 1 4 1 1722.85 1881.73 13.56 o 2 4 1 2501.06 2671.37 18.68 o 3 4 1 1412.91 1355.72 11.21 o 4 4 1 683.11 679.39 7.77 o 5 4 1 196.67 243.84 4.96 o 6 4 1 347.65 443.23 7.53 o 7 4 1 191.87 205.04 5.69 o 8 4 1 3679.85 3625.31 35.63 o 9 4 1 386.70 367.64 9.34 o 10 4 1 265.66 285.78 9.22 o 11 4 1 624.70 559.93 11.40 o 12 4 1 234.50 206.84 9.47 o 13 4 1 311.76 273.10 18.53 o 14 4 1 145.47 159.66 13.80 o -14 5 1 804.55 910.77 24.34 o -13 5 1 808.94 860.81 19.97 o -12 5 1 635.30 617.69 14.78 o -11 5 1 1897.88 1850.91 27.47 o -10 5 1 1248.44 1220.03 18.31 o -9 5 1 806.17 818.80 13.82 o -8 5 1 658.65 619.63 11.26 o -7 5 1 4138.96 4249.89 40.08 o -6 5 1 6002.57 6158.68 54.22 o -5 5 1 2999.98 3013.23 25.94 o -4 5 1 10096.59 9739.83 71.83 o -3 5 1 1255.84 1128.18 10.59 o -2 5 1 6139.02 5943.36 38.17 o -1 5 1 2788.66 2677.92 18.92 o 0 5 1 1503.08 1353.07 11.08 o 1 5 1 722.39 597.44 6.30 o 2 5 1 192.69 159.82 3.15 o 3 5 1 11037.58 11736.28 78.23 o 4 5 1 2706.52 2594.29 22.07 o 5 5 1 4650.71 4483.64 41.10 o 6 5 1 1170.70 1017.24 16.69 o 7 5 1 2036.94 2042.35 22.90 o 8 5 1 1640.77 1656.93 20.24 o 9 5 1 5294.16 5179.41 52.69 o 10 5 1 1854.35 1763.69 23.93 o 11 5 1 255.35 253.78 10.07 o 12 5 1 186.32 181.27 10.11 o 13 5 1 224.70 256.11 12.08 o 14 5 1 1015.47 1027.57 46.24 o -14 6 1 36.19 33.40 7.05 o -13 6 1 49.40 58.61 6.76 o -12 6 1 284.88 296.51 10.76 o -11 6 1 233.92 225.52 9.60 o -10 6 1 1.46 0.16 2.43 o -9 6 1 690.85 688.83 12.88 o -8 6 1 85.71 79.86 4.50 o -7 6 1 2.01 1.61 1.92 o -6 6 1 2363.55 2422.54 24.29 o -5 6 1 575.65 630.32 9.38 o -4 6 1 105.78 104.14 3.96 o -3 6 1 6.19 5.73 2.20 o -2 6 1 2469.59 2544.92 22.17 o -1 6 1 1069.79 1040.78 10.25 o 0 6 1 2492.27 2711.19 22.68 o 1 6 1 239.16 283.97 4.77 o 2 6 1 3.25 6.95 1.20 o 3 6 1 1893.20 1963.23 17.09 o 4 6 1 1390.66 1448.58 16.22 o 5 6 1 13.51 21.42 3.74 o 6 6 1 208.99 239.10 7.04 o 7 6 1 131.04 132.61 6.31 o 8 6 1 56.55 52.64 4.45 o 9 6 1 168.45 155.24 7.19 o 10 6 1 24.77 18.69 3.53 o 11 6 1 0.05 2.88 3.55 o 12 6 1 0.33 0.53 3.65 o 13 6 1 0.04 -0.19 4.31 o -14 7 1 1050.62 1110.51 34.64 o -13 7 1 323.33 360.75 15.10 o -12 7 1 1131.77 1121.38 24.27 o -11 7 1 607.25 613.49 13.77 o -10 7 1 217.92 242.04 9.09 o -9 7 1 401.41 388.22 11.31 o -8 7 1 88.60 90.41 4.99 o -7 7 1 2179.59 2109.45 24.31 o -6 7 1 1566.11 1504.62 19.92 o -5 7 1 4469.45 4331.68 41.08 o -4 7 1 5353.49 5254.57 61.92 o -3 7 1 7166.59 7062.93 61.57 o -2 7 1 5163.54 5130.01 40.93 o -1 7 1 3149.94 3135.13 27.22 o 0 7 1 983.73 985.71 14.92 o 1 7 1 426.37 370.71 6.25 o 2 7 1 343.96 320.13 5.30 o 3 7 1 1430.56 1314.20 14.94 o 4 7 1 568.61 509.19 9.37 o 5 7 1 4249.31 4237.17 40.94 o 6 7 1 5684.63 5590.26 52.02 o 7 7 1 3345.72 3451.20 38.23 o 8 7 1 671.26 696.18 13.58 o 9 7 1 1071.34 1071.50 17.78 o 10 7 1 148.70 154.43 11.22 o 11 7 1 2.39 1.75 3.94 o 12 7 1 251.89 252.34 12.01 o 13 7 1 771.18 848.97 21.20 o -13 8 1 0.02 -7.45 4.48 o -12 8 1 3.40 8.41 4.07 o -11 8 1 20.60 21.08 4.81 o -10 8 1 32.34 29.48 4.15 o -9 8 1 544.29 563.59 12.65 o -8 8 1 24.59 23.18 3.51 o -7 8 1 220.25 238.78 7.90 o -6 8 1 34.66 31.33 4.45 o -5 8 1 252.66 255.73 9.99 o -4 8 1 329.66 343.81 7.68 o -3 8 1 1364.05 1435.38 17.85 o -2 8 1 334.65 398.54 7.45 o -1 8 1 2.48 2.56 1.55 o 0 8 1 71.39 83.19 4.20 o 1 8 1 14.31 17.27 2.08 o 2 8 1 699.35 709.04 11.57 o 3 8 1 31.19 33.87 2.65 o 4 8 1 19.39 20.17 2.99 o 5 8 1 130.84 136.95 6.43 o 6 8 1 78.65 72.08 4.76 o 7 8 1 47.34 41.81 4.03 o 8 8 1 0.60 -1.92 2.61 o 9 8 1 7.46 4.84 3.35 o 10 8 1 218.26 187.77 9.45 o 11 8 1 9.53 8.71 3.88 o 12 8 1 0.44 -0.31 3.94 o -12 9 1 195.81 231.07 14.86 o -11 9 1 354.01 374.30 13.29 o -10 9 1 325.83 339.48 12.46 o -9 9 1 513.86 507.93 14.34 o -8 9 1 2199.75 2252.81 32.05 o -7 9 1 2133.30 2134.03 30.20 o -6 9 1 2914.32 2984.05 46.40 o -5 9 1 2018.17 2046.76 25.82 o -4 9 1 6832.33 6823.48 66.17 o -3 9 1 3941.85 3805.89 38.03 o -2 9 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