#------------------------------------------------------------------------------ #$Date: 2016-04-03 04:50:20 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181197 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/76/2227610.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2227610_Fobs loop_ _publ_author_name 'Muller, Alfred' 'Meijboom, Reinout' _publ_section_title ; trans-Dichloridobis[tris(4-methoxyphenyl)phosphane]palladium(II) toluene solvate ; _journal_coeditor_code HG2723 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1420 _journal_volume 66 _journal_year 2010 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 85.666 _cell_angle_beta 78.762 _cell_angle_gamma 75.919 _cell_length_a 7.8545 _cell_length_b 12.1231 _cell_length_c 12.4024 _exptl_crystal_F_000 502.00 _reflns_d_resolution_high 0.7493 _cod_data_source_file hg2723Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 6frm6_0m in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 140.69 _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' 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 1633.20 1747.68 32.00 o 2 0 0 3582.93 3737.65 59.52 o 3 0 0 102.38 135.86 3.23 o 4 0 0 318.86 311.07 6.65 o 5 0 0 2069.86 2054.61 35.85 o 6 0 0 673.11 704.18 15.50 o 7 0 0 11.70 15.49 3.25 o 8 0 0 4.13 0.75 2.74 o 9 0 0 9.25 6.46 3.49 o -9 1 0 0.84 -0.21 3.35 o -8 1 0 16.86 14.98 3.82 o -7 1 0 291.45 262.83 18.54 o -6 1 0 285.04 287.27 10.92 o -5 1 0 384.81 412.30 16.93 o -4 1 0 6.43 0.43 0.76 o -3 1 0 503.68 575.46 10.40 o -2 1 0 1044.08 1100.72 18.80 o -1 1 0 18041.17 17840.86 238.29 o 1 1 0 3759.26 3841.19 106.80 o 2 1 0 4479.69 4765.31 187.94 o 3 1 0 675.41 645.29 13.91 o 4 1 0 1527.65 1492.99 30.01 o 5 1 0 2340.43 2287.68 42.62 o 6 1 0 574.31 554.76 14.77 o 7 1 0 484.84 425.28 11.96 o 8 1 0 11.34 5.56 4.91 o 9 1 0 39.69 34.26 5.03 o 10 1 0 13.98 21.35 6.19 o -9 2 0 85.71 75.49 8.98 o -8 2 0 361.81 377.43 16.13 o -7 2 0 531.87 534.13 25.68 o -6 2 0 385.87 379.90 20.84 o -5 2 0 202.91 210.43 5.74 o -4 2 0 414.04 486.38 12.86 o -3 2 0 55.45 42.70 1.97 o -2 2 0 21.29 7.70 0.97 o -1 2 0 1170.87 1104.14 16.11 o 0 2 0 1023.27 1009.45 17.40 o 1 2 0 1844.78 1752.88 23.86 o 2 2 0 5870.48 5949.44 142.35 o 3 2 0 1349.23 1359.76 57.45 o 4 2 0 228.18 157.52 4.73 o 5 2 0 2047.64 1903.55 38.22 o 6 2 0 1289.43 1186.57 23.56 o 7 2 0 201.26 260.48 8.19 o 8 2 0 48.08 49.44 4.62 o 9 2 0 129.52 121.55 12.37 o 10 2 0 344.23 403.54 22.53 o -9 3 0 18.49 31.87 6.36 o -8 3 0 440.10 443.62 18.26 o -7 3 0 715.16 696.38 23.65 o -6 3 0 1907.87 1866.19 58.92 o -5 3 0 1366.24 1359.88 23.93 o -4 3 0 0.55 3.08 1.18 o -3 3 0 2.50 1.90 0.96 o -2 3 0 1098.60 1261.11 19.74 o -1 3 0 1945.34 1724.25 26.41 o 0 3 0 1481.08 1691.92 27.17 o 1 3 0 2011.28 2233.53 37.70 o 2 3 0 2194.70 2453.82 41.23 o 3 3 0 759.70 756.57 19.12 o 4 3 0 773.95 727.89 34.39 o 5 3 0 1452.21 1409.83 54.42 o 6 3 0 1028.34 1082.32 21.33 o 7 3 0 177.68 174.85 6.39 o 8 3 0 204.16 230.58 8.95 o 9 3 0 318.33 349.28 15.80 o 10 3 0 851.16 1007.38 45.06 o -9 4 0 35.78 42.51 10.73 o -8 4 0 689.37 710.52 40.63 o -7 4 0 1230.13 1170.74 35.74 o -6 4 0 2953.06 2967.66 66.79 o -5 4 0 64.06 77.89 5.17 o -4 4 0 1089.02 1069.77 22.05 o -3 4 0 262.82 211.87 9.61 o -2 4 0 7302.37 7720.99 128.87 o -1 4 0 387.28 367.05 8.23 o 0 4 0 164.94 129.32 3.79 o 1 4 0 240.11 215.63 4.99 o 2 4 0 1297.34 1451.21 24.96 o 3 4 0 3846.87 4107.83 83.06 o 4 4 0 693.99 705.56 13.71 o 5 4 0 870.57 886.08 42.37 o 6 4 0 275.97 266.98 17.71 o 7 4 0 2.46 9.47 3.99 o 8 4 0 165.09 168.12 6.38 o 9 4 0 364.29 380.15 15.90 o 10 4 0 315.51 326.81 40.91 o -8 5 0 516.10 516.36 22.65 o -7 5 0 691.70 672.32 23.75 o -6 5 0 29.82 28.79 4.45 o -5 5 0 433.90 393.90 12.86 o -4 5 0 547.04 539.86 18.49 o -3 5 0 2539.65 2765.47 56.42 o -2 5 0 3078.36 3055.14 52.23 o -1 5 0 1860.72 1669.19 32.79 o 0 5 0 3949.97 4012.94 85.07 o 1 5 0 1849.22 1878.10 39.62 o 2 5 0 9.40 27.46 1.87 o 3 5 0 8188.78 8563.35 174.11 o 4 5 0 155.27 175.32 5.47 o 5 5 0 489.35 484.25 11.16 o 6 5 0 44.50 27.19 6.27 o 7 5 0 15.61 18.54 6.05 o 8 5 0 487.28 424.64 31.15 o 9 5 0 368.61 401.89 33.14 o 10 5 0 206.10 168.25 31.03 o -8 6 0 208.65 211.58 13.72 o -7 6 0 200.77 197.63 11.70 o -6 6 0 35.05 31.00 5.60 o -5 6 0 54.53 52.27 5.43 o -4 6 0 410.31 448.15 12.11 o -3 6 0 1149.12 1088.82 23.56 o -2 6 0 1159.70 1115.30 22.61 o -1 6 0 3543.46 3708.06 70.13 o 0 6 0 1240.86 1182.48 27.67 o 1 6 0 1574.79 1620.91 48.09 o 2 6 0 3328.92 3459.38 64.14 o 3 6 0 2334.27 2377.96 44.31 o 4 6 0 2150.49 2156.58 51.93 o 5 6 0 536.07 594.47 15.70 o 6 6 0 27.19 34.90 1.99 o 7 6 0 249.05 198.31 38.21 o 8 6 0 409.45 370.71 28.80 o 9 6 0 410.47 416.24 33.91 o 10 6 0 34.09 30.79 13.20 o -7 7 0 332.62 353.81 19.56 o -6 7 0 54.61 55.49 6.31 o -5 7 0 3.00 2.36 2.18 o -4 7 0 22.02 20.75 2.71 o -3 7 0 238.46 276.77 7.92 o -2 7 0 436.56 389.40 10.30 o -1 7 0 787.09 830.58 19.98 o 0 7 0 168.62 147.25 10.81 o 1 7 0 649.22 575.72 17.00 o 2 7 0 2661.78 2678.65 58.11 o 3 7 0 1744.06 1677.35 36.25 o 4 7 0 5067.08 5466.60 112.16 o 5 7 0 121.59 114.15 7.93 o 6 7 0 1156.64 1152.37 36.00 o 7 7 0 23.12 24.62 3.19 o 8 7 0 801.68 829.95 47.74 o 9 7 0 257.46 251.01 26.36 o 10 7 0 155.63 79.96 30.76 o -7 8 0 101.25 95.76 14.38 o -6 8 0 1.53 1.20 4.27 o -5 8 0 2.44 0.24 2.33 o -4 8 0 2.91 2.75 2.12 o -3 8 0 569.29 524.31 13.83 o -2 8 0 517.24 513.47 13.79 o -1 8 0 0.83 3.91 1.31 o 0 8 0 830.91 893.51 22.73 o 1 8 0 568.36 594.20 14.28 o 2 8 0 1066.38 1081.96 34.43 o 3 8 0 1646.19 1699.64 33.11 o 4 8 0 2507.88 2605.57 108.23 o 5 8 0 219.08 219.47 7.93 o 6 8 0 1176.35 1216.99 54.71 o 7 8 0 656.08 664.31 27.97 o 8 8 0 537.03 553.15 20.63 o 9 8 0 950.27 882.14 100.53 o -6 9 0 345.41 374.22 27.33 o -5 9 0 265.67 259.70 16.14 o -4 9 0 1170.22 1149.63 42.69 o -3 9 0 1269.15 1292.25 30.55 o -2 9 0 38.25 42.73 6.64 o -1 9 0 121.38 118.29 5.74 o 0 9 0 448.14 436.30 15.58 o 1 9 0 578.86 557.97 14.08 o 2 9 0 1414.66 1349.02 31.22 o 3 9 0 1035.00 1092.84 22.77 o 4 9 0 735.89 799.48 22.61 o 5 9 0 4.18 9.43 2.67 o 6 9 0 1225.16 1184.45 38.14 o 7 9 0 424.71 431.95 15.26 o 8 9 0 870.01 845.91 34.80 o 9 9 0 601.93 570.66 78.91 o -6 10 0 332.98 320.34 25.56 o -5 10 0 610.71 580.18 32.18 o -4 10 0 1430.96 1454.89 121.50 o -3 10 0 591.75 643.84 29.27 o -2 10 0 710.79 719.14 23.49 o -1 10 0 107.27 104.50 7.40 o 0 10 0 356.25 381.28 10.35 o 1 10 0 848.47 808.97 19.36 o 2 10 0 445.45 502.68 13.15 o 3 10 0 1114.08 1123.19 31.57 o 4 10 0 12.53 17.66 3.03 o 5 10 0 32.19 30.97 4.51 o 6 10 0 19.07 17.76 3.63 o 7 10 0 217.99 208.31 9.77 o 8 10 0 576.14 552.20 25.18 o 9 10 0 346.38 352.56 16.88 o -5 11 0 218.55 204.03 20.71 o -4 11 0 1318.62 1236.48 47.15 o -3 11 0 816.77 797.61 26.50 o -2 11 0 1745.29 1720.99 45.53 o -1 11 0 751.76 802.70 25.72 o 0 11 0 1182.66 1114.84 28.51 o 1 11 0 25.10 35.09 3.73 o 2 11 0 1918.38 1925.33 51.81 o 3 11 0 52.78 61.91 5.59 o 4 11 0 686.97 643.69 25.38 o 5 11 0 2.80 1.20 2.51 o 6 11 0 33.89 34.68 6.87 o 7 11 0 453.17 416.56 16.51 o 8 11 0 135.30 149.05 11.12 o -4 12 0 622.22 660.69 25.19 o -3 12 0 356.69 343.30 16.28 o -2 12 0 138.92 132.85 8.49 o -1 12 0 336.56 332.39 12.78 o 0 12 0 785.85 825.94 23.11 o 1 12 0 1501.48 1505.05 43.18 o 2 12 0 775.32 763.30 35.00 o 3 12 0 281.85 308.43 14.48 o 4 12 0 75.38 73.15 7.85 o 5 12 0 224.50 256.16 13.91 o 6 12 0 161.40 184.35 15.02 o 7 12 0 655.70 650.39 29.21 o 8 12 0 71.98 81.90 10.47 o -3 13 0 0.42 3.75 4.04 o -2 13 0 3.70 4.38 3.02 o -1 13 0 278.79 287.66 16.46 o 0 13 0 870.99 864.22 39.72 o 1 13 0 969.75 971.92 36.88 o 2 13 0 327.02 346.23 14.91 o 3 13 0 20.61 16.53 4.82 o 4 13 0 241.26 292.78 16.03 o 5 13 0 485.11 489.33 39.82 o 6 13 0 1066.70 1126.26 38.39 o 7 13 0 973.80 859.80 30.59 o -2 14 0 18.38 18.64 6.89 o -1 14 0 119.72 130.04 10.86 o 0 14 0 4.99 5.80 4.30 o 1 14 0 273.95 271.01 13.45 o 2 14 0 106.15 90.65 17.88 o 3 14 0 29.94 33.52 6.51 o 4 14 0 4.16 8.02 4.06 o 5 14 0 899.93 934.11 34.54 o 6 14 0 1428.41 1483.40 48.95 o 7 14 0 1033.24 1183.24 40.33 o -1 15 0 1.01 -2.04 3.90 o 0 15 0 154.14 171.89 14.74 o 1 15 0 343.34 374.04 20.42 o 2 15 0 15.24 11.03 4.67 o 3 15 0 7.32 11.86 4.77 o 4 15 0 36.82 49.17 9.98 o 5 15 0 424.17 425.43 20.70 o 2 16 0 0.23 -1.41 4.14 o 3 16 0 26.10 28.68 9.18 o -2 -16 1 26.38 35.27 7.47 o -5 -15 1 328.38 373.94 19.87 o -4 -15 1 480.92 476.83 31.71 o -3 -15 1 148.79 183.53 30.49 o -2 -15 1 5.86 9.57 4.79 o -1 -15 1 14.35 10.70 5.61 o 0 -15 1 238.78 258.53 15.96 o 1 -15 1 20.97 17.79 5.41 o -6 -14 1 581.12 673.90 28.11 o -5 -14 1 1077.27 1131.28 42.05 o -4 -14 1 1016.96 1058.53 40.29 o -3 -14 1 208.19 203.08 14.47 o -2 -14 1 43.29 36.37 11.77 o -1 -14 1 385.59 376.22 24.52 o 0 -14 1 283.28 280.00 14.91 o 1 -14 1 326.93 325.48 16.24 o 2 -14 1 25.16 41.65 10.01 o -7 -13 1 304.72 318.54 23.42 o -6 -13 1 644.36 653.50 26.49 o -5 -13 1 539.92 549.12 23.81 o -4 -13 1 883.47 922.75 35.37 o -3 -13 1 386.80 399.02 19.81 o -2 -13 1 748.87 772.86 25.73 o -1 -13 1 1718.43 1756.21 49.93 o 0 -13 1 731.47 713.14 25.09 o 1 -13 1 510.65 527.57 23.82 o 2 -13 1 63.54 43.73 6.41 o 3 -13 1 19.96 9.82 5.97 o -8 -12 1 32.75 38.24 6.63 o -7 -12 1 280.08 264.23 12.74 o -6 -12 1 523.74 550.70 29.62 o -5 -12 1 140.19 157.95 14.44 o -4 -12 1 0.49 0.28 4.46 o -3 -12 1 368.27 317.79 26.39 o -2 -12 1 941.98 942.95 29.19 o -1 -12 1 1902.19 2009.84 58.39 o 0 -12 1 453.90 413.68 42.80 o 1 -12 1 509.61 511.68 19.15 o 2 -12 1 208.95 227.38 12.49 o 3 -12 1 346.66 330.07 19.50 o 4 -12 1 632.57 653.31 30.49 o -8 -11 1 262.24 247.11 52.20 o -7 -11 1 230.77 305.14 13.66 o -6 -11 1 687.14 689.38 25.63 o -5 -11 1 91.98 98.88 8.27 o -4 -11 1 121.68 143.08 23.94 o -3 -11 1 193.27 198.83 9.48 o -2 -11 1 343.04 341.99 13.54 o -1 -11 1 484.23 481.98 14.76 o 0 -11 1 884.38 940.92 28.63 o 1 -11 1 1009.42 963.53 29.59 o 2 -11 1 410.43 435.47 18.81 o 3 -11 1 359.00 335.07 14.94 o 4 -11 1 804.79 784.10 36.93 o 5 -11 1 592.94 582.21 28.14 o -9 -10 1 209.41 154.66 46.07 o -8 -10 1 357.13 383.47 18.96 o -7 -10 1 293.68 301.99 12.77 o -6 -10 1 1396.54 1405.56 45.28 o -5 -10 1 3.14 0.03 2.19 o -4 -10 1 169.39 168.35 10.00 o -3 -10 1 339.69 291.55 11.27 o -2 -10 1 86.42 99.07 4.91 o -1 -10 1 629.36 640.19 17.89 o 0 -10 1 2704.76 2779.12 84.43 o 1 -10 1 32.96 29.34 4.44 o 2 -10 1 87.39 100.17 7.66 o 3 -10 1 134.84 155.39 13.98 o 4 -10 1 1446.89 1353.35 63.17 o 5 -10 1 1180.45 1179.24 45.31 o 6 -10 1 394.16 390.00 29.11 o -9 -9 1 260.72 179.83 46.62 o -8 -9 1 965.02 957.40 70.59 o -7 -9 1 1161.42 1151.55 36.26 o -6 -9 1 1056.38 1079.41 35.08 o -5 -9 1 90.16 88.76 17.51 o -4 -9 1 65.36 75.84 4.12 o -3 -9 1 79.42 96.99 4.26 o -2 -9 1 142.29 160.86 5.85 o -1 -9 1 1727.25 1799.55 41.44 o 0 -9 1 4.64 5.76 2.41 o 1 -9 1 30.07 42.20 4.88 o 2 -9 1 62.10 72.53 6.35 o 3 -9 1 751.01 699.92 22.88 o 4 -9 1 897.20 865.65 35.15 o 5 -9 1 460.64 499.92 23.83 o 6 -9 1 51.23 48.19 10.19 o 7 -9 1 266.77 274.00 24.22 o -9 -8 1 349.65 345.88 60.22 o -8 -8 1 632.69 624.42 77.57 o -7 -8 1 845.39 875.49 20.50 o -6 -8 1 132.17 126.60 5.36 o -5 -8 1 887.92 925.36 24.50 o -4 -8 1 2095.78 2219.34 47.45 o -3 -8 1 3033.65 3102.03 62.42 o -2 -8 1 1414.93 1417.07 28.45 o -1 -8 1 957.62 983.86 23.96 o 0 -8 1 381.91 394.64 14.29 o 1 -8 1 72.29 70.53 5.45 o 2 -8 1 724.64 731.62 17.21 o 3 -8 1 62.01 54.62 3.68 o 4 -8 1 344.86 374.43 11.09 o 5 -8 1 330.79 342.57 16.26 o 6 -8 1 122.14 118.92 17.69 o 7 -8 1 15.03 26.16 7.78 o -9 -7 1 61.96 44.52 24.30 o -8 -7 1 567.28 568.63 61.82 o -7 -7 1 109.12 112.04 8.36 o -6 -7 1 1008.51 1026.06 26.37 o -5 -7 1 1944.17 2007.98 48.79 o -4 -7 1 348.66 358.66 9.12 o -3 -7 1 4307.78 4235.22 78.14 o -2 -7 1 3750.29 3716.92 69.21 o -1 -7 1 2216.71 2251.09 49.52 o 0 -7 1 426.84 385.12 11.42 o 1 -7 1 801.28 816.79 21.08 o 2 -7 1 369.98 341.40 9.26 o 3 -7 1 1454.85 1441.77 29.27 o 4 -7 1 771.77 799.91 19.00 o 5 -7 1 503.43 527.71 16.39 o 6 -7 1 0.21 -3.34 2.26 o 7 -7 1 0.68 -0.43 5.71 o 8 -7 1 2.57 -0.54 4.58 o -9 -6 1 22.75 22.32 17.52 o -8 -6 1 472.69 490.72 23.01 o -7 -6 1 343.27 373.97 18.09 o -6 -6 1 247.92 253.51 7.29 o -5 -6 1 47.83 42.63 3.03 o -4 -6 1 29.59 26.80 2.07 o -3 -6 1 3680.98 3735.35 88.74 o -2 -6 1 4869.38 5116.78 104.29 o -1 -6 1 644.93 580.18 12.87 o 0 -6 1 954.40 947.59 31.18 o 1 -6 1 611.65 600.68 16.02 o 2 -6 1 3882.19 3822.27 69.91 o 3 -6 1 1830.69 1856.55 42.57 o 4 -6 1 866.97 861.83 19.82 o 5 -6 1 82.86 72.85 5.36 o 6 -6 1 37.08 34.50 7.65 o 7 -6 1 69.88 74.40 7.31 o 8 -6 1 94.16 59.41 11.24 o -10 -5 1 279.10 265.87 36.39 o -9 -5 1 870.73 799.68 73.65 o -8 -5 1 382.21 407.97 20.38 o -7 -5 1 8.62 7.79 3.84 o -6 -5 1 98.28 105.44 9.53 o -5 -5 1 176.86 191.55 5.05 o -4 -5 1 70.78 56.08 2.76 o -3 -5 1 5231.17 5580.17 92.79 o -2 -5 1 62.14 99.34 4.15 o -1 -5 1 87.58 77.12 2.83 o 0 -5 1 180.63 171.60 5.93 o 1 -5 1 787.57 797.21 17.25 o 2 -5 1 1313.99 1209.59 23.83 o 3 -5 1 4690.76 4703.80 86.37 o 4 -5 1 73.04 78.53 7.05 o 5 -5 1 1047.95 1103.09 27.86 o 6 -5 1 121.11 113.94 6.90 o 7 -5 1 645.12 591.71 21.63 o 8 -5 1 478.37 516.79 31.77 o -10 -4 1 368.52 237.90 35.34 o -9 -4 1 1376.93 1384.99 50.30 o -8 -4 1 448.25 408.22 31.53 o -7 -4 1 526.46 498.96 25.75 o -6 -4 1 57.97 69.09 9.42 o -5 -4 1 838.37 851.50 31.71 o -4 -4 1 1652.42 1757.38 52.90 o -3 -4 1 20.39 16.85 1.95 o -2 -4 1 10.67 22.34 1.17 o -1 -4 1 91.34 96.43 2.86 o 0 -4 1 6.10 11.18 1.37 o 1 -4 1 2.93 24.03 1.42 o 2 -4 1 4790.00 4910.72 89.01 o 3 -4 1 756.45 759.74 16.73 o 4 -4 1 1893.16 1927.88 37.12 o 5 -4 1 11.70 7.32 1.85 o 6 -4 1 212.50 205.99 8.81 o 7 -4 1 989.75 1023.89 32.01 o 8 -4 1 1680.61 1596.48 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