#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/06/2010668.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_2010668_Fobs loop_ _publ_author_name 'Abu-Surrah, Adnan S.' 'Debaerdemaeker, Tony' 'Huhn, Wolfgang' 'Rieger, Bernhard' 'Klinga, Martti' 'Repo, Timo' 'Leskel\"a, Markku' _publ_section_title ; An alkyl--palladium(II) complex with a bidentate phosphine ligand: [1,3-bis(diphenylphosphino)propane-P,P']dimethylpalladium(II) toluene hemisolvate ; _journal_issue 2 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first e42 _journal_page_last e43 _journal_volume 56 _journal_year 2000 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 99.005 _cell_angle_gamma 90.000 _cell_length_a 12.2604 _cell_length_b 15.0249 _cell_length_c 16.3470 _exptl_crystal_F_000 1228.00 _reflns_d_resolution_high 0.8704 _[local]_cod_data_source_file qb0151Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' D5 STOE IPDS measurement #14 P2(1)/n +293 C' _shelx_refln_list_code 4 _shelx_f_calc_maximum 200.36 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -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 2 0 0 5797.21 5298.99 60.89 o 4 0 0 13502.83 12665.44 169.68 o 6 0 0 5794.86 5775.46 38.98 o 8 0 0 4157.85 3960.71 31.46 o 10 0 0 410.59 402.43 20.76 o 12 0 0 638.67 603.80 31.03 o 1 1 0 19786.48 16127.53 198.53 o 2 1 0 6627.70 6458.57 61.33 o 3 1 0 28027.02 29852.70 258.67 o 4 1 0 4259.11 4260.92 27.97 o 5 1 0 1304.36 1082.23 16.82 o 6 1 0 1170.53 1131.70 23.23 o 7 1 0 293.87 320.73 13.81 o 8 1 0 521.76 500.30 14.28 o 9 1 0 1708.57 1723.54 37.57 o 10 1 0 711.60 738.62 15.00 o 11 1 0 109.04 113.83 13.48 o 12 1 0 365.49 397.51 21.59 o 13 1 0 526.92 497.34 17.11 o 1 2 0 9306.48 8727.41 262.80 o 2 2 0 61.97 58.86 14.22 o 3 2 0 17967.04 18016.02 213.29 o 4 2 0 75.59 80.28 11.08 o 5 2 0 220.91 222.35 12.03 o 6 2 0 4230.23 4450.68 54.37 o 7 2 0 7929.22 7759.45 105.19 o 8 2 0 1.69 -2.83 9.72 o 9 2 0 174.98 181.89 17.13 o 10 2 0 518.95 478.30 13.50 o 11 2 0 1083.02 1105.54 19.56 o 12 2 0 18.79 13.89 14.28 o 13 2 0 74.56 60.84 19.62 o 2 3 0 26431.50 28057.88 651.33 o 3 3 0 11766.40 11655.77 197.31 o 4 3 0 3450.65 3443.38 25.86 o 5 3 0 1557.70 1355.53 25.39 o 6 3 0 1438.02 1396.31 18.27 o 7 3 0 361.54 378.86 13.88 o 8 3 0 525.69 537.19 16.77 o 9 3 0 2544.22 2467.73 30.50 o 10 3 0 596.32 562.01 16.87 o 11 3 0 0.82 2.84 12.06 o 12 3 0 341.37 314.21 16.78 o 13 3 0 524.06 565.03 19.77 o 1 4 0 90.53 113.36 20.73 o 2 4 0 6.23 9.84 12.25 o 3 4 0 1627.07 1866.41 28.56 o 4 4 0 16748.06 17549.05 281.27 o 5 4 0 1212.84 1233.39 21.16 o 6 4 0 491.82 378.76 14.29 o 7 4 0 17.35 14.93 12.24 o 8 4 0 1878.70 1845.63 26.06 o 9 4 0 1116.83 1117.94 18.37 o 10 4 0 3197.27 3423.45 65.84 o 11 4 0 13.17 -0.30 15.68 o 12 4 0 798.53 718.50 17.21 o 13 4 0 72.31 97.42 18.08 o 1 5 0 3600.23 3311.48 142.53 o 2 5 0 5723.62 5632.66 127.89 o 3 5 0 1095.66 1048.17 21.68 o 4 5 0 1423.50 1755.26 33.25 o 5 5 0 2039.97 1819.24 36.29 o 6 5 0 5668.06 5602.62 34.66 o 7 5 0 2.20 12.18 13.54 o 8 5 0 1312.08 1290.65 20.29 o 9 5 0 1478.76 1450.08 20.20 o 10 5 0 555.53 524.45 15.83 o 11 5 0 2.87 9.47 15.94 o 12 5 0 484.03 468.44 16.78 o 13 5 0 784.64 739.11 24.55 o 1 6 0 6367.19 6112.98 171.04 o 2 6 0 1627.78 1653.40 62.26 o 3 6 0 2452.01 2201.28 39.01 o 4 6 0 45.29 52.39 13.91 o 5 6 0 5823.31 5594.07 123.15 o 6 6 0 1111.92 1051.56 17.72 o 7 6 0 2980.49 2923.71 43.96 o 8 6 0 472.72 532.03 15.71 o 9 6 0 452.38 403.79 15.40 o 10 6 0 257.40 203.77 14.07 o 11 6 0 1998.77 2054.06 35.33 o 12 6 0 73.33 59.73 15.88 o 1 7 0 795.07 651.62 36.39 o 2 7 0 2676.76 2693.31 113.43 o 3 7 0 1788.50 1867.99 53.06 o 4 7 0 86.48 95.44 13.04 o 5 7 0 4678.65 4840.95 85.43 o 6 7 0 4593.69 4383.63 53.45 o 7 7 0 506.92 613.96 15.59 o 8 7 0 688.99 727.72 15.93 o 9 7 0 3695.30 3672.31 37.56 o 10 7 0 346.00 385.01 16.60 o 11 7 0 15.91 31.05 14.41 o 12 7 0 352.74 337.13 19.24 o 1 8 0 1480.97 1516.46 91.24 o 2 8 0 8.15 25.01 20.98 o 3 8 0 101.62 62.66 14.74 o 4 8 0 5032.00 5232.41 106.35 o 5 8 0 315.24 303.10 14.49 o 6 8 0 2222.61 2208.13 24.06 o 7 8 0 405.63 392.89 19.48 o 8 8 0 3499.90 3539.93 62.53 o 9 8 0 97.65 87.57 14.30 o 10 8 0 492.71 513.23 19.38 o 11 8 0 49.86 33.32 16.74 o 12 8 0 9.53 21.09 18.71 o 1 9 0 780.01 709.03 50.30 o 2 9 0 4339.74 4229.32 58.61 o 3 9 0 2394.00 2327.51 98.20 o 4 9 0 4.39 5.45 13.89 o 5 9 0 1809.60 1880.27 25.34 o 6 9 0 778.61 829.92 20.95 o 7 9 0 658.14 707.10 20.21 o 8 9 0 1177.63 1216.99 34.87 o 9 9 0 1217.64 1244.39 27.49 o 10 9 0 440.30 439.75 17.45 o 11 9 0 89.59 129.59 21.26 o 2 10 0 200.30 202.07 24.59 o 3 10 0 682.46 640.40 27.51 o 4 10 0 31.11 19.49 14.98 o 5 10 0 41.10 59.48 16.48 o 6 10 0 36.74 31.33 17.09 o 7 10 0 5401.21 5591.13 84.40 o 8 10 0 13.13 7.41 17.81 o 9 10 0 2.27 12.15 17.33 o 10 10 0 92.15 65.73 15.69 o 11 10 0 362.60 359.74 18.77 o 2 11 0 2230.31 2107.98 84.06 o 3 11 0 117.31 115.70 24.48 o 4 11 0 1.42 7.46 16.86 o 5 11 0 679.24 706.64 21.30 o 6 11 0 918.15 964.22 21.53 o 7 11 0 229.93 252.71 16.13 o 8 11 0 1160.05 1130.22 22.80 o 9 11 0 799.14 773.81 21.98 o 10 11 0 85.68 99.95 19.36 o 2 12 0 57.47 49.13 40.83 o 3 12 0 1499.63 1333.08 54.13 o 4 12 0 3368.34 3331.94 67.56 o 5 12 0 24.76 27.37 14.64 o 6 12 0 340.48 339.55 20.45 o 7 12 0 53.75 55.97 19.57 o 8 12 0 710.65 725.52 22.41 o 9 12 0 7.34 9.17 21.11 o 3 13 0 104.01 114.56 24.75 o 4 13 0 303.04 297.49 28.70 o 5 13 0 1141.06 1258.76 36.46 o 6 13 0 609.50 575.73 22.64 o 7 13 0 114.96 105.35 19.89 o 8 13 0 105.85 128.55 20.97 o 9 13 0 127.33 104.89 25.42 o 3 14 0 3115.15 3111.39 384.22 o 4 14 0 1.38 0.56 28.43 o 5 14 0 389.26 372.87 30.13 o 6 14 0 12.61 16.05 24.47 o 7 14 0 266.61 256.36 18.76 o 8 14 0 1.56 20.49 31.43 o 4 15 0 24.95 32.81 28.46 o 5 15 0 347.69 383.08 29.31 o 6 15 0 114.74 138.80 30.37 o 5 16 0 31.57 32.45 51.21 o -13 0 1 49.92 40.98 19.53 o -11 0 1 2280.95 2311.13 73.96 o -9 0 1 3156.37 3234.68 129.85 o -7 0 1 6259.22 6561.16 124.36 o -5 0 1 182.27 184.88 16.10 o -3 0 1 1752.58 1758.63 41.59 o 3 0 1 12422.66 12241.96 71.09 o 5 0 1 479.44 483.60 29.25 o 7 0 1 8946.78 9280.98 299.40 o 9 0 1 161.81 143.42 19.46 o 11 0 1 597.15 644.45 36.96 o 13 0 1 30.85 25.35 21.76 o -13 1 1 656.14 630.93 20.14 o -12 1 1 570.58 617.30 19.25 o -11 1 1 32.81 46.44 12.30 o -10 1 1 1520.53 1512.33 16.72 o -9 1 1 1405.67 1390.51 22.61 o -8 1 1 2.24 9.12 10.34 o -7 1 1 4310.93 4266.01 31.55 o -6 1 1 3241.21 3252.24 56.41 o -5 1 1 1898.27 1776.89 20.37 o -4 1 1 27.60 21.92 10.06 o -3 1 1 29.42 29.31 14.08 o -2 1 1 1268.28 1015.23 22.40 o -1 1 1 5504.60 4952.81 68.79 o 1 1 1 7996.55 7782.72 122.62 o 2 1 1 23902.90 24590.52 267.64 o 3 1 1 52.84 52.41 12.77 o 4 1 1 5705.46 5464.90 52.88 o 5 1 1 9388.92 9421.69 153.59 o 6 1 1 324.09 284.63 12.22 o 7 1 1 447.45 452.55 20.26 o 8 1 1 452.73 454.50 13.17 o 9 1 1 1307.38 1327.91 18.77 o 10 1 1 906.34 897.10 20.93 o 11 1 1 3.56 -1.68 13.92 o 12 1 1 206.07 224.82 14.79 o 13 1 1 331.14 343.39 16.60 o -13 2 1 62.14 97.97 17.23 o -12 2 1 788.16 763.72 18.38 o -11 2 1 50.36 59.94 13.43 o -10 2 1 238.16 269.46 16.04 o -9 2 1 1958.44 2114.12 30.26 o -8 2 1 6005.53 5891.62 126.91 o -7 2 1 2.80 -2.74 11.76 o -6 2 1 1080.03 990.65 16.10 o -5 2 1 2447.09 2763.21 77.29 o -4 2 1 17143.61 16840.56 136.70 o -3 2 1 2813.01 3045.37 54.08 o -2 2 1 29214.62 29301.66 187.18 o -1 2 1 8852.52 8513.50 190.75 o 1 2 1 753.72 821.23 24.46 o 2 2 1 27530.77 28206.50 480.28 o 3 2 1 8482.99 8589.08 117.76 o 4 2 1 17635.58 18058.62 106.71 o 5 2 1 1777.39 1546.40 28.65 o 6 2 1 6420.83 6188.15 119.95 o 7 2 1 2.28 13.49 9.97 o 8 2 1 3886.60 3923.70 56.93 o 9 2 1 702.97 726.65 15.79 o 10 2 1 522.27 551.35 16.49 o 11 2 1 72.80 45.86 12.51 o 12 2 1 145.29 125.89 13.67 o 13 2 1 0.77 -17.80 17.80 o -13 3 1 690.31 705.65 19.32 o -12 3 1 319.04 335.59 15.90 o -11 3 1 396.55 350.48 15.63 o -10 3 1 809.39 791.33 17.20 o -9 3 1 747.81 754.91 15.36 o -8 3 1 876.24 909.73 15.80 o -7 3 1 1206.16 1234.79 16.10 o -6 3 1 5352.25 5301.75 33.78 o -5 3 1 2873.64 2682.06 22.57 o -4 3 1 3.47 24.96 9.57 o -3 3 1 723.65 714.07 18.36 o -2 3 1 10462.13 11051.49 192.01 o -1 3 1 297.06 354.34 21.20 o 0 3 1 3665.32 3313.48 64.05 o 1 3 1 210.19 130.72 16.41 o 2 3 1 11971.14 12152.79 272.15 o 3 3 1 33.22 14.18 10.28 o 4 3 1 5860.91 5826.55 54.06 o 5 3 1 4420.57 4082.29 82.68 o 6 3 1 3962.46 4164.97 75.40 o 7 3 1 29.22 48.69 12.34 o 8 3 1 1581.83 1511.25 19.02 o 9 3 1 723.43 703.22 16.15 o 10 3 1 117.51 122.44 13.00 o 11 3 1 15.47 5.85 16.48 o 12 3 1 722.86 788.21 21.65 o 13 3 1 384.24 353.43 18.13 o -13 4 1 40.33 36.54 19.84 o -12 4 1 1.62 -0.63 14.65 o -11 4 1 1830.69 1824.93 28.20 o -10 4 1 337.43 290.32 14.97 o -9 4 1 195.23 196.17 13.40 o -8 4 1 348.37 313.50 11.93 o -7 4 1 4565.61 4327.23 27.95 o -6 4 1 736.53 727.40 14.93 o -5 4 1 6243.17 6354.80 87.56 o -4 4 1 1070.71 881.73 19.79 o -3 4 1 29482.29 29983.07 601.71 o -2 4 1 536.83 605.29 19.28 o -1 4 1 2928.58 2889.13 62.31 o 0 4 1 1370.67 1475.30 39.04 o 1 4 1 1041.92 1122.02 24.96 o 2 4 1 560.32 548.45 18.13 o 3 4 1 25834.19 27840.36 682.74 o 4 4 1 2167.16 2008.25 29.85 o 5 4 1 612.10 565.21 13.18 o 6 4 1 591.00 552.81 13.27 o 7 4 1 4969.86 4820.25 25.49 o 8 4 1 4.02 7.95 11.08 o 9 4 1 583.38 561.87 15.89 o 10 4 1 901.80 905.23 17.40 o 11 4 1 2417.99 2525.32 48.80 o 12 4 1 6.59 4.75 15.75 o 13 4 1 5.38 10.56 17.78 o -13 5 1 369.36 360.10 17.86 o -12 5 1 257.59 274.64 16.78 o -11 5 1 24.61 47.27 14.68 o -10 5 1 828.83 818.34 25.35 o -9 5 1 1521.42 1593.46 27.46 o -8 5 1 651.20 615.16 12.60 o -7 5 1 418.05 398.00 12.55 o -6 5 1 2225.59 2122.58 29.41 o -5 5 1 12791.76 12496.40 176.44 o -4 5 1 312.31 291.93 15.40 o -3 5 1 15913.04 16914.35 373.57 o -2 5 1 3935.72 4020.67 86.28 o -1 5 1 1916.68 1748.74 44.90 o 0 5 1 388.96 352.26 21.77 o 1 5 1 5682.75 5517.27 223.33 o 2 5 1 7411.85 7672.21 138.78 o 3 5 1 1966.03 1948.53 36.27 o 4 5 1 8266.26 8888.20 95.42 o 5 5 1 10657.33 10450.13 121.92 o 6 5 1 744.68 731.01 14.30 o 7 5 1 1387.45 1535.17 19.14 o 8 5 1 1158.01 1193.24 21.20 o 9 5 1 3126.98 3248.94 25.78 o 10 5 1 137.67 127.49 13.51 o 11 5 1 301.88 286.88 19.05 o 12 5 1 502.51 507.48 27.57 o 13 5 1 393.26 395.10 19.29 o -13 6 1 40.21 6.59 25.04 o -12 6 1 766.50 688.72 19.76 o -11 6 1 215.04 232.05 16.72 o -10 6 1 1574.43 1694.97 21.83 o -9 6 1 120.79 90.29 13.12 o -8 6 1 1556.51 1648.12 19.89 o -7 6 1 1598.10 1583.81 33.15 o -6 6 1 780.42 795.88 20.73 o -5 6 1 283.67 263.49 15.71 o -4 6 1 23409.61 24017.53 443.38 o -3 6 1 852.07 884.11 20.44 o -2 6 1 303.11 344.98 17.95 o -1 6 1 160.92 127.08 20.27 o 0 6 1 8332.48 8621.12 543.39 o 1 6 1 896.84 860.38 49.25 o 2 6 1 7344.60 7908.21 236.66 o 3 6 1 258.78 296.86 16.44 o 4 6 1 15313.85 15155.98 243.36 o 5 6 1 1.36 13.56 11.61 o 6 6 1 1987.28 1994.42 20.03 o 7 6 1 708.98 672.55 14.56 o 8 6 1 953.99 961.65 17.17 o 9 6 1 65.36 66.88 15.45 o 10 6 1 3932.03 3892.43 59.64 o 11 6 1 120.07 93.57 15.43 o 12 6 1 182.28 168.12 16.22 o -12 7 1 282.83 286.25 18.71 o -11 7 1 4.67 5.80 13.98 o -10 7 1 533.42 536.74 17.80 o -9 7 1 1435.03 1451.91 51.91 o -8 7 1 921.76 881.55 15.58 o -7 7 1 139.23 183.76 13.74 o -6 7 1 10925.62 11302.69 156.65 o -5 7 1 5472.41 5289.97 47.76 o -4 7 1 410.04 413.83 14.53 o -3 7 1 2042.43 2144.86 55.16 o -2 7 1 4647.88 4827.07 158.04 o -1 7 1 2909.24 2746.26 75.14 o 0 7 1 137.33 31.34 51.27 o 1 7 1 5394.35 5698.22 222.30 o 2 7 1 1731.11 1577.32 53.90 o 3 7 1 1.58 3.93 14.82 o 4 7 1 3.96 5.42 12.14 o 5 7 1 3978.71 4011.39 35.03 o 6 7 1 4737.00 4754.61 62.47 o 7 7 1 540.91 504.62 15.92 o 8 7 1 876.75 876.27 17.33 o 9 7 1 1734.85 1758.13 23.42 o 10 7 1 784.15 777.65 19.13 o 11 7 1 78.73 79.05 22.01 o 12 7 1 496.83 519.36 21.39 o -12 8 1 16.57 27.97 18.76 o -11 8 1 324.13 339.32 24.15 o -10 8 1 201.53 168.42 17.64 o -9 8 1 171.50 168.71 14.64 o -8 8 1 409.02 422.26 17.46 o -7 8 1 8191.56 8733.29 106.99 o -6 8 1 1.00 2.29 11.02 o -5 8 1 2813.36 3002.45 26.30 o -4 8 1 173.98 223.93 15.98 o -3 8 1 4105.64 4008.37 132.62 o -2 8 1 343.22 308.41 19.91 o -1 8 1 2533.19 2216.95 139.07 o 1 8 1 1637.92 1654.61 91.17 o 2 8 1 43.53 28.37 15.66 o 3 8 1 3573.53 3637.05 105.64 o 4 8 1 449.60 432.24 14.95 o 5 8 1 227.65 191.38 13.37 o 6 8 1 165.31 158.10 13.65 o 7 8 1 6244.93 6437.86 148.76 o 8 8 1 311.83 333.05 14.42 o 9 8 1 2.02 4.66 12.66 o 10 8 1 66.43 50.45 16.55 o 11 8 1 502.98 511.70 17.52 o 12 8 1 7.23 16.17 18.05 o -11 9 1 16.84 -3.36 18.48 o -10 9 1 278.30 274.95 17.90 o -9 9 1 1330.78 1456.10 24.11 o -8 9 1 1224.33 1226.10 20.75 o -7 9 1 1833.70 1752.19 45.34 o -6 9 1 6347.36 6758.74 40.63 o -5 9 1 1678.15 1654.48 24.64 o -4 9 1 0.01 5.03 12.44 o -3 9 1 3955.62 4199.72 145.37 o -2 9 1 4892.85 4798.50 195.94 o -1 9 1 380.60 249.40 43.88 o 1 9 1 2683.63 2600.92 169.71 o 2 9 1 939.08 836.98 29.82 o 3 9 1 189.58 177.68 14.67 o 4 9 1 18.08 20.04 12.28 o 5 9 1 1058.05 1141.75 19.87 o 6 9 1 3604.72 3632.42 77.17 o 7 9 1 10.04 10.17 14.02 o 8 9 1 1411.86 1438.76 22.94 o 9 9 1 2324.56 2366.29 48.93 o 10 9 1 173.82 172.64 16.39 o 11 9 1 102.92 119.41 18.07 o -11 10 1 130.52 149.72 16.55 o -10 10 1 101.50 111.60 16.18 o -9 10 1 1.52 9.79 15.60 o -8 10 1 3061.36 2978.20 54.62 o -7 10 1 0.38 11.78 17.58 o -6 10 1 691.79 697.09 32.51 o -5 10 1 19.02 18.28 15.93 o -4 10 1 3628.66 3504.10 63.29 o -3 10 1 84.12 80.54 17.59 o -2 10 1 888.33 900.45 36.45 o 1 10 1 440.48 409.34 37.82 o 2 10 1 13.04 22.49 16.70 o 3 10 1 477.22 469.60 26.91 o 4 10 1 1033.42 1027.94 24.01 o 5 10 1 4.65 7.15 16.24 o 6 10 1 2172.39 2173.26 25.56 o 7 10 1 172.69 168.27 14.86 o 8 10 1 2588.85 2677.32 35.34 o 9 10 1 5.02 11.19 15.02 o 10 10 1 772.21 743.09 18.93 o 11 10 1 86.24 94.08 16.36 o -10 11 1 392.25 396.66 18.94 o -9 11 1 859.20 796.10 18.42 o -8 11 1 14.50 18.03 15.99 o -7 11 1 52.57 27.20 14.92 o -6 11 1 1279.44 1321.64 28.87 o -5 11 1 896.14 957.43 21.89 o -4 11 1 137.83 146.84 17.36 o -3 11 1 2083.16 1992.33 41.78 o -2 11 1 2205.72 2164.66 94.59 o 2 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