#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/69/2206954.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_2206954_Fobs loop_ _publ_author_name 'Stibrany, Robert T.' 'Schugar, Harvey J.' 'Potenza, Joseph A.' _publ_section_title ; Bis[(S,S)-1,2-dimethoxy-1,2-bis(1-methyl-1H-benzimidazol-2-yl)ethane]palladium(II) dichloride ; _journal_coeditor_code HB6256 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1991 _journal_page_last m1994 _journal_volume 61 _journal_year 2005 _space_group_IT_number 4 _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _cell_angle_alpha 90.000 _cell_angle_beta 102.440 _cell_angle_gamma 90.000 _cell_length_a 13.0985 _cell_length_b 10.7801 _cell_length_c 17.0783 _exptl_crystal_F_000 904.00 _reflns_d_resolution_high 0.8405 _[local]_cod_data_source_file hb6256Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' cisp3m in P2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 241.00 _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' 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 8 -8 0 318.35 363.02 24.12 o 8 -7 0 206.43 247.51 16.08 o 9 -7 0 114.05 123.29 17.98 o 10 -7 0 74.98 46.96 10.58 o 11 -7 0 27.73 26.23 9.73 o 12 -7 0 82.20 98.21 9.72 o 7 -6 0 1727.66 1704.66 57.54 o 8 -6 0 1073.53 1074.67 44.85 o 9 -6 0 1020.59 941.39 41.46 o 12 -6 0 215.26 214.93 18.62 o 13 -6 0 368.91 340.74 15.95 o 7 -5 0 66.07 59.66 9.31 o 8 -5 0 53.92 43.16 8.89 o 9 -5 0 96.41 69.39 11.00 o 10 -5 0 180.98 170.09 15.65 o 11 -5 0 178.21 146.82 15.65 o 12 -5 0 21.59 43.58 11.85 o 13 -5 0 35.78 35.12 11.85 o 6 -4 0 3409.02 4162.02 137.08 o 7 -4 0 1694.57 1728.78 60.93 o 8 -4 0 967.74 925.32 36.39 o 9 -4 0 293.72 265.28 17.35 o 10 -4 0 442.02 441.33 17.19 o 11 -4 0 470.77 514.49 25.81 o 12 -4 0 671.69 728.58 33.85 o 13 -4 0 212.55 203.93 18.19 o 14 -4 0 173.83 146.39 16.08 o 5 -3 0 184.23 138.35 11.42 o 6 -3 0 466.16 437.91 21.58 o 7 -3 0 148.09 113.39 10.58 o 8 -3 0 264.73 255.13 16.50 o 9 -3 0 12.51 9.16 5.89 o 10 -3 0 150.83 158.23 9.57 o 11 -3 0 394.45 349.41 16.00 o 12 -3 0 267.07 275.01 19.46 o 13 -3 0 48.35 31.73 11.42 o 14 -3 0 27.32 27.08 11.00 o 4 -2 0 5416.06 5659.37 160.78 o 5 -2 0 4666.56 5361.50 186.16 o 6 -2 0 3024.04 2643.94 77.00 o 7 -2 0 1521.58 1563.82 42.54 o 8 -2 0 659.00 709.37 19.25 o 9 -2 0 908.66 803.96 25.25 o 10 -2 0 1856.96 1747.55 34.64 o 11 -2 0 648.27 665.41 16.69 o 12 -2 0 627.91 537.34 27.50 o 13 -2 0 333.01 384.17 24.12 o 14 -2 0 299.73 367.67 23.27 o 15 -2 0 222.81 256.82 21.15 o 2 -1 0 1459.20 949.01 8.46 o 3 -1 0 751.08 1389.46 98.58 o 4 -1 0 1187.95 1924.67 107.89 o 5 -1 0 616.81 405.75 9.31 o 6 -1 0 331.25 344.40 25.81 o 7 -1 0 915.45 1222.33 31.35 o 8 -1 0 237.65 217.83 8.52 o 9 -1 0 371.32 416.45 10.50 o 10 -1 0 589.65 544.46 15.34 o 11 -1 0 283.63 258.66 10.39 o 12 -1 0 216.06 203.93 16.50 o 13 -1 0 171.01 151.89 16.08 o 14 -1 0 83.38 73.20 13.54 o 15 -1 0 42.45 47.39 13.12 o 3 0 0 3455.75 2080.80 8.04 o 4 0 0 12726.67 16123.01 462.02 o 5 0 0 9654.16 10911.29 422.25 o 6 0 0 1439.91 1125.02 19.04 o 7 0 0 136.52 151.89 13.72 o 8 0 0 937.17 740.25 15.99 o 9 0 0 2969.08 3061.89 61.41 o 10 0 0 912.22 916.05 19.17 o 11 0 0 1522.47 1651.51 34.25 o 12 0 0 672.79 673.15 31.31 o 13 0 0 733.69 657.49 31.73 o 14 0 0 173.67 162.47 16.92 o 15 0 0 106.15 104.93 16.08 o 1 1 0 352.66 251.96 25.60 o 3 1 0 767.72 1289.99 98.58 o 4 1 0 1158.87 1859.52 108.31 o 5 1 0 592.52 479.79 8.46 o 6 1 0 327.66 322.82 28.35 o 7 1 0 957.88 1146.80 31.64 o 8 1 0 251.47 219.10 8.82 o 9 1 0 350.85 376.15 12.66 o 10 1 0 565.17 529.69 15.20 o 11 1 0 262.78 237.22 11.83 o 12 1 0 199.74 169.24 15.23 o 13 1 0 165.28 148.51 15.65 o 14 1 0 83.65 73.20 13.12 o 15 1 0 39.97 30.04 11.85 o 1 2 0 450.24 972.17 23.41 o 3 2 0 2158.25 2849.08 57.82 o 4 2 0 5429.45 5318.59 71.85 o 5 2 0 4685.94 5291.78 104.13 o 6 2 0 2996.40 2671.02 73.20 o 7 2 0 1502.22 1503.29 42.57 o 8 2 0 723.88 790.93 16.27 o 9 2 0 890.82 786.85 19.98 o 10 2 0 1838.30 1689.89 33.56 o 11 2 0 667.06 640.20 20.78 o 12 2 0 646.73 565.68 27.92 o 13 2 0 326.66 354.13 23.27 o 14 2 0 305.56 356.67 22.85 o 15 2 0 222.85 264.01 22.00 o 2 3 0 121.46 107.50 9.69 o 3 3 0 1856.11 2018.19 43.82 o 4 3 0 1277.63 1576.59 22.16 o 5 3 0 189.54 154.76 5.86 o 6 3 0 481.96 446.51 9.29 o 7 3 0 136.19 107.91 5.38 o 8 3 0 243.43 240.60 8.03 o 9 3 0 17.72 12.99 5.00 o 10 3 0 162.24 149.57 9.42 o 11 3 0 404.04 399.71 16.45 o 12 3 0 277.65 268.24 18.62 o 13 3 0 53.28 50.77 12.69 o 14 3 0 29.72 28.35 11.42 o 0 4 0 4882.56 3977.15 78.60 o 3 4 0 1651.14 1117.91 15.20 o 4 4 0 133.03 244.97 15.23 o 6 4 0 3371.70 3812.92 54.05 o 7 4 0 1675.04 1570.53 27.42 o 8 4 0 980.03 1023.93 30.29 o 9 4 0 318.05 290.63 10.90 o 10 4 0 444.17 423.67 16.75 o 11 4 0 477.44 466.16 19.04 o 12 4 0 662.88 632.96 30.46 o 13 4 0 206.10 225.93 19.04 o 14 4 0 169.41 179.39 17.77 o 1 5 0 321.00 270.86 6.76 o 3 5 0 1117.86 1570.38 33.99 o 4 5 0 115.02 152.92 4.58 o 5 5 0 487.58 486.01 10.31 o 6 5 0 163.25 165.25 5.79 o 7 5 0 71.68 62.43 5.01 o 8 5 0 61.66 46.20 4.66 o 9 5 0 84.57 81.53 5.85 o 10 5 0 166.29 175.28 22.17 o 11 5 0 170.77 173.46 11.97 o 12 5 0 25.65 49.93 12.69 o 13 5 0 41.06 50.35 13.12 o 14 5 0 17.21 13.96 11.85 o 0 6 0 3231.34 2976.66 68.60 o 1 6 0 3649.07 4066.28 59.54 o 2 6 0 6986.64 7145.82 127.88 o 4 6 0 3427.97 3130.35 47.72 o 5 6 0 1556.47 1508.19 17.38 o 6 6 0 1392.35 1423.19 22.70 o 8 6 0 1078.89 1027.98 20.32 o 9 6 0 1048.76 1003.92 21.98 o 10 6 0 400.64 504.50 18.70 o 11 6 0 498.99 495.87 26.23 o 12 6 0 200.42 209.86 18.62 o 13 6 0 358.61 367.25 23.69 o 1 7 0 108.06 75.22 5.10 o 2 7 0 41.69 29.86 3.93 o 4 7 0 39.63 46.04 9.16 o 5 7 0 91.85 98.46 6.37 o 6 7 0 137.35 120.12 5.60 o 7 7 0 68.65 58.73 6.15 o 8 7 0 197.03 215.99 7.76 o 9 7 0 104.38 135.58 7.65 o 10 7 0 65.19 44.86 7.48 o 11 7 0 25.46 52.41 10.79 o 12 7 0 86.41 110.01 16.50 o 3 8 0 1169.02 1041.91 47.61 o 5 8 0 654.07 740.64 14.83 o 6 8 0 842.76 887.60 26.28 o 7 8 0 611.32 602.51 20.89 o 8 8 0 308.92 317.16 12.27 o 9 8 0 220.43 285.22 27.71 o 10 8 0 282.14 322.02 31.94 o 11 8 0 210.52 257.67 20.31 o 1 9 0 208.97 182.29 6.90 o 2 9 0 276.85 281.86 11.36 o 3 9 0 13.35 5.03 3.80 o 4 9 0 29.08 23.21 5.09 o 5 9 0 151.97 133.99 7.33 o 6 9 0 288.25 264.54 11.99 o 7 9 0 256.17 313.60 15.65 o 8 9 0 92.86 96.93 9.42 o 9 9 0 64.31 66.95 8.66 o 10 9 0 45.53 34.28 7.92 o 0 10 0 90.26 75.30 11.42 o 1 10 0 224.79 225.01 7.66 o 2 10 0 506.70 515.91 12.36 o 3 10 0 940.77 904.67 23.21 o 4 10 0 869.10 809.23 20.11 o 5 10 0 979.39 932.89 48.66 o 6 10 0 760.75 690.41 22.64 o 7 10 0 474.78 442.98 25.39 o 9 10 0 239.27 239.90 19.46 o 1 11 0 31.05 28.51 4.96 o 2 11 0 21.90 11.05 4.71 o 3 11 0 21.49 26.70 5.52 o 4 11 0 6.20 4.18 5.36 o 5 11 0 13.14 1.27 9.73 o 6 11 0 6.69 2.96 9.31 o 7 11 0 29.02 37.23 11.00 o 0 12 0 286.76 294.90 18.62 o 1 12 0 186.55 185.58 12.90 o 2 12 0 221.83 227.01 12.05 o 3 12 0 156.88 164.59 16.50 o 4 12 0 153.30 136.66 16.08 o 5 12 0 127.32 148.08 16.08 o 8 -8 1 29.72 33.85 11.85 o -12 -7 1 172.40 189.55 17.77 o -9 -7 1 254.32 253.86 18.62 o -8 -7 1 799.10 869.04 39.77 o -7 -7 1 1755.84 1902.25 65.58 o 8 -7 1 67.46 57.47 7.41 o 9 -7 1 177.52 202.24 15.65 o 10 -7 1 263.97 281.36 18.62 o 11 -7 1 200.13 145.55 14.81 o 12 -7 1 155.47 149.78 14.81 o -13 -6 1 10.10 0.42 11.00 o -12 -6 1 9.97 14.39 10.58 o -11 -6 1 17.54 4.65 9.73 o -10 -6 1 21.53 19.04 11.00 o -9 -6 1 49.70 49.93 11.00 o -8 -6 1 379.54 474.29 20.31 o -7 -6 1 281.42 253.44 18.19 o 7 -6 1 113.96 116.35 11.85 o 8 -6 1 50.22 48.56 7.03 o 9 -6 1 122.51 151.38 9.99 o 10 -6 1 75.65 65.58 11.42 o 11 -6 1 54.04 54.16 11.42 o 12 -6 1 52.40 56.70 8.96 o 13 -6 1 32.12 27.08 16.29 o -14 -5 1 239.14 290.25 22.00 o -13 -5 1 262.17 276.71 19.89 o -12 -5 1 324.67 355.40 23.69 o -11 -5 1 634.28 717.15 30.89 o -10 -5 1 896.36 927.87 31.73 o -9 -5 1 1717.45 1563.77 57.54 o -8 -5 1 1666.00 1651.78 57.96 o -7 -5 1 1889.02 1787.17 70.23 o -6 -5 1 2368.89 2481.05 73.62 o 7 -5 1 1710.52 1575.62 65.58 o 8 -5 1 1126.62 1083.56 42.31 o 9 -5 1 1382.91 1348.41 51.62 o 10 -5 1 903.03 987.51 44.85 o 11 -5 1 457.35 473.81 17.34 o 12 -5 1 244.79 251.53 37.02 o 13 -5 1 247.59 218.82 21.15 o -14 -4 1 60.64 99.43 13.96 o -13 -4 1 61.88 60.93 13.12 o -12 -4 1 167.79 202.66 17.35 o -11 -4 1 109.23 105.77 10.02 o -10 -4 1 148.08 157.22 8.96 o -9 -4 1 50.44 54.50 7.76 o -8 -4 1 100.50 120.16 9.73 o -7 -4 1 186.01 198.43 17.35 o -6 -4 1 241.38 293.21 11.42 o -5 -4 1 173.90 244.97 8.46 o 5 -4 1 1282.18 1670.39 43.58 o 6 -4 1 954.60 1062.82 44.85 o 7 -4 1 824.05 1003.59 35.12 o 8 -4 1 228.51 193.78 15.23 o 9 -4 1 493.25 514.06 26.66 o 10 -4 1 369.29 366.40 21.58 o 11 -4 1 230.12 235.24 18.62 o 12 -4 1 64.60 56.27 12.27 o 13 -4 1 12.47 16.81 7.46 o 14 -4 1 41.42 52.27 15.23 o -14 -3 1 204.70 264.01 20.31 o -13 -3 1 517.58 480.64 26.66 o -12 -3 1 780.19 720.11 32.16 o -11 -3 1 712.44 754.66 24.62 o -10 -3 1 1182.31 1147.96 30.45 o -9 -3 1 536.95 437.53 16.29 o -8 -3 1 1572.42 1624.99 41.04 o -7 -3 1 1917.78 1486.77 48.23 o -6 -3 1 1883.03 2127.76 73.20 o -5 -3 1 1495.80 1412.73 44.00 o -4 -3 1 5214.11 5716.91 177.28 o 4 -3 1 1794.16 1143.64 26.23 o 5 -3 1 2826.94 3399.60 111.27 o 6 -3 1 1632.30 1511.73 46.54 o 7 -3 1 1248.13 1309.49 45.27 o 8 -3 1 1947.75 2041.03 76.58 o 9 -3 1 2731.36 2798.49 62.82 o 10 -3 1 1890.00 1796.62 46.30 o 11 -3 1 604.81 616.42 25.39 o 12 -3 1 614.38 626.61 29.19 o 13 -3 1 327.15 335.94 24.12 o 14 -3 1 296.68 297.90 14.79 o -15 -2 1 27.47 25.39 11.85 o -14 -2 1 60.43 47.81 12.69 o -13 -2 1 115.20 113.53 10.15 o -12 -2 1 129.73 120.90 9.86 o -11 -2 1 300.44 290.81 10.10 o -10 -2 1 581.58 569.73 16.24 o -9 -2 1 264.30 220.02 9.12 o -8 -2 1 169.35 195.99 24.96 o -7 -2 1 166.13 169.71 16.92 o -6 -2 1 2522.00 3766.00 169.66 o -5 -2 1 623.41 860.58 46.96 o -4 -2 1 1087.44 1599.74 35.54 o -3 -2 1 8183.46 13142.28 561.45 o 2 -2 1 615.64 840.70 25.81 o 3 -2 1 2406.40 2787.37 156.97 o 4 -2 1 726.34 844.93 42.31 o 5 -2 1 654.22 687.89 25.17 o 6 -2 1 359.48 492.49 24.96 o 7 -2 1 131.66 109.58 7.62 o 8 -2 1 1228.85 1455.88 41.37 o 9 -2 1 513.36 483.33 17.62 o 10 -2 1 613.15 708.00 19.85 o 11 -2 1 208.63 173.06 12.41 o 12 -2 1 20.58 2.54 10.58 o 13 -2 1 58.71 57.12 13.54 o 14 -2 1 92.90 88.90 9.99 o -15 -1 1 142.81 157.39 17.77 o -14 -1 1 325.47 302.09 21.58 o -13 -1 1 615.77 664.56 21.65 o -12 -1 1 576.67 582.42 40.62 o -11 -1 1 602.72 525.11 16.62 o -10 -1 1 1253.19 1249.13 23.86 o -9 -1 1 2578.64 2659.52 74.98 o -8 -1 1 890.66 703.56 19.42 o -7 -1 1 1521.68 1622.33 47.60 o -6 -1 1 3869.58 3934.82 156.97 o -5 -1 1 7266.27 8018.98 152.32 o -4 -1 1 11911.55 13224.36 665.11 o -3 -1 1 5660.29 5791.37 39.77 o -2 -1 1 2835.80 2175.15 246.24 o -1 -1 1 24793.06 19586.07 531.41 o 3 -1 1 10665.72 11460.89 610.95 o 4 -1 1 8343.71 9688.95 178.12 o 5 -1 1 1396.16 1159.29 67.70 o 6 -1 1 642.01 634.65 20.73 o 7 -1 1 1499.35 1436.59 33.71 o 8 -1 1 2213.47 2175.56 70.66 o 9 -1 1 1336.60 1429.70 37.01 o 10 -1 1 1487.72 1362.94 34.48 o 11 -1 1 1066.09 1074.55 31.18 o 12 -1 1 305.73 274.17 19.46 o 13 -1 1 285.50 264.01 19.04 o 14 -1 1 151.61 178.97 19.04 o -15 0 1 104.35 110.85 14.81 o -14 0 1 31.84 52.89 12.69 o -13 0 1 7.89 0.00 6.50 o -12 0 1 203.10 180.61 16.97 o -11 0 1 0.95 6.95 4.78 o -10 0 1 268.63 201.74 11.68 o -9 0 1 26.23 24.96 4.38 o -8 0 1 6.72 101.29 6.73 o -7 0 1 15.62 3.28 4.57 o -6 0 1 138.75 449.33 13.96 o -5 0 1 256.01 566.95 13.12 o -4 0 1 508.19 979.05 13.96 o -3 0 1 43.09 19.46 8.89 o -2 0 1 178.06 247.94 2.96 o -1 0 1 16.45 52.89 0.85 o 0 0 1 352.66 310.55 0.42 o 1 0 1 0.48 31.31 1.27 o 2 0 1 39.84 42.33 2.39 o 3 0 1 142.46 453.98 3.38 o 4 0 1 388.56 145.97 37.66 o 5 0 1 508.09 558.07 8.89 o 6 0 1 182.77 226.78 16.50 o 7 0 1 82.31 318.03 23.91 o 8 0 1 373.12 475.24 13.96 o 9 0 1 231.75 168.16 11.97 o 10 0 1 85.24 101.40 19.89 o 11 0 1 11.48 6.50 6.20 o 12 0 1 40.75 68.54 11.42 o 13 0 1 105.76 119.74 15.23 o 14 0 1 101.96 129.89 16.08 o 15 0 1 36.58 37.81 8.49 o -15 1 1 145.66 172.20 18.19 o -14 1 1 325.24 288.55 20.73 o -13 1 1 604.15 627.86 21.24 o -12 1 1 557.26 554.84 14.94 o -11 1 1 580.71 466.49 15.45 o -10 1 1 1229.16 1218.37 23.48 o -9 1 1 2580.88 2730.63 51.84 o -8 1 1 904.35 756.69 22.64 o -7 1 1 1532.03 1600.75 35.54 o -6 1 1 3947.93 3914.93 155.70 o -5 1 1 7287.71 8008.83 151.47 o -4 1 1 11883.59 13024.24 659.61 o -3 1 1 5728.84 5719.02 41.46 o -1 1 1 24835.23 19821.13 380.70 o 0 1 1 18330.68 14522.43 376.98 o 3 1 1 10562.33 10279.18 563.14 o 4 1 1 8423.37 9853.38 345.25 o 5 1 1 1474.80 1089.46 46.97 o 6 1 1 694.67 839.00 23.27 o 7 1 1 1587.16 1378.68 35.96 o 8 1 1 2231.69 2339.40 108.31 o 9 1 1 1366.68 1338.80 36.14 o 10 1 1 1579.66 1396.28 35.08 o 11 1 1 1118.23 1143.46 32.38 o 12 1 1 301.82 283.05 19.89 o 13 1 1 276.35 261.90 19.04 o 14 1 1 156.69 151.47 17.35 o -15 2 1 24.54 14.81 11.42 o -14 2 1 58.23 56.27 13.12 o -13 2 1 115.80 110.85 14.39 o -12 2 1 133.30 109.34 9.75 o -11 2 1 282.95 271.14 14.54 o -10 2 1 554.36 513.14 15.37 o -9 2 1 252.94 210.12 7.24 o -8 2 1 182.72 203.32 8.38 o -7 2 1 168.39 137.94 11.66 o -6 2 1 2494.26 3598.45 178.12 o -5 2 1 600.14 882.90 32.29 o -4 2 1 1115.00 1619.30 51.54 o -3 2 1 8220.54 12653.61 263.60 o -2 2 1 410.57 775.89 13.58 o -1 2 1 7306.25 5287.08 125.84 o 0 2 1 5957.40 7887.06 42.95 o 1 2 1 834.79 1389.92 10.44 o 2 2 1 628.18 838.35 12.67 o 3 2 1 2455.95 2506.40 85.94 o 4 2 1 699.93 787.35 23.92 o 5 2 1 623.38 625.07 17.02 o 6 2 1 333.51 493.67 13.91 o 7 2 1 113.88 84.45 12.72 o 8 2 1 1192.60 1355.20 38.40 o 9 2 1 495.01 461.30 17.35 o 10 2 1 599.00 636.53 18.08 o 11 2 1 199.36 160.87 12.06 o 12 2 1 19.65 23.27 10.58 o 13 2 1 62.42 74.04 13.12 o 14 2 1 93.38 103.24 14.39 o -14 3 1 208.63 241.59 19.89 o -13 3 1 525.13 548.76 28.77 o -12 3 1 791.97 725.72 23.27 o -11 3 1 728.51 702.18 18.85 o -10 3 1 1253.51 1218.89 25.27 o -9 3 1 580.34 494.38 14.07 o -8 3 1 1502.76 1542.08 31.37 o -7 3 1 1812.44 1343.64 29.85 o -6 3 1 1901.11 2054.14 30.43 o -5 3 1 1614.76 1588.28 22.53 o -4 3 1 5281.03 5185.55 78.26 o -3 3 1 9008.23 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