#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2209484.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_2209484_Fobs loop_ _publ_author_name 'Meijboom, Reinout' 'Muller, Alfred' 'Roodt, Andreas' _publ_section_title ; trans-Dichlorobis(tri-m-tolylphosphine)palladium(II) ; _journal_coeditor_code ER2006 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1603 _journal_page_last m1605 _journal_volume 62 _journal_year 2006 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 108.102 _cell_angle_beta 114.206 _cell_angle_gamma 102.811 _cell_length_a 10.1864 _cell_length_b 10.4434 _cell_length_c 11.1137 _exptl_crystal_F_000 404.00 _reflns_d_resolution_high 0.7482 _[local]_cod_data_source_file er2006Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 6frm1 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 121.07 _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 5254.32 5331.01 44.64 o 2 0 0 6444.24 6593.40 40.67 o 3 0 0 1046.74 1082.17 8.54 o 4 0 0 146.58 173.96 3.16 o 5 0 0 2178.22 2232.45 20.04 o 6 0 0 649.16 607.98 7.69 o 7 0 0 657.77 633.68 8.74 o 8 0 0 125.77 113.44 4.81 o 9 0 0 13.00 5.53 2.46 o 10 0 0 0.29 -1.51 2.48 o 11 0 0 163.32 147.27 7.16 o -11 1 0 287.49 306.24 9.21 o -10 1 0 64.05 66.84 4.65 o -9 1 0 67.42 72.32 4.41 o -8 1 0 48.93 57.61 3.48 o -7 1 0 47.03 57.02 2.65 o -6 1 0 938.09 934.59 10.01 o -5 1 0 1757.57 1697.20 15.71 o -4 1 0 194.94 168.04 2.67 o -3 1 0 344.22 345.80 3.11 o -2 1 0 174.20 171.80 1.59 o -1 1 0 483.52 529.70 4.47 o 0 1 0 10228.52 10479.37 90.21 o 1 1 0 531.06 585.24 3.86 o 2 1 0 2885.57 2998.37 17.76 o 3 1 0 2368.22 2212.44 15.30 o 4 1 0 292.87 213.83 3.45 o 5 1 0 3256.54 3205.01 27.95 o 6 1 0 1480.78 1404.28 15.79 o 7 1 0 1484.20 1472.19 17.24 o 8 1 0 384.15 388.81 8.28 o 9 1 0 260.12 247.43 7.71 o 10 1 0 27.35 35.02 4.42 o -11 2 0 505.25 520.64 13.21 o -10 2 0 216.25 209.88 6.97 o -9 2 0 63.04 59.38 3.71 o -8 2 0 0.64 1.92 1.61 o -7 2 0 121.26 126.68 3.68 o -6 2 0 918.58 865.00 9.53 o -5 2 0 350.89 355.44 4.18 o -4 2 0 67.38 65.10 1.51 o -3 2 0 170.24 177.10 2.03 o -2 2 0 1558.96 1617.46 10.11 o -1 2 0 39.26 38.38 4.36 o 0 2 0 2907.47 2854.38 17.49 o 1 2 0 455.17 392.53 3.01 o 2 2 0 298.19 274.95 2.95 o 3 2 0 380.63 458.92 5.46 o 4 2 0 830.26 890.12 9.42 o 5 2 0 1881.71 1900.14 17.65 o 6 2 0 1341.81 1245.38 14.30 o 7 2 0 1553.24 1463.08 18.30 o 8 2 0 421.69 398.45 8.67 o 9 2 0 576.40 573.65 11.86 o 10 2 0 48.03 49.69 5.14 o -12 3 0 379.45 403.98 10.97 o -11 3 0 1237.30 1290.16 24.64 o -10 3 0 785.73 788.70 12.58 o -9 3 0 0.77 -2.47 1.70 o -8 3 0 746.86 742.26 9.85 o -7 3 0 132.13 143.46 3.71 o -6 3 0 2344.90 2315.89 17.81 o -5 3 0 1985.68 2049.58 15.86 o -4 3 0 415.54 412.81 3.88 o -3 3 0 1443.61 1551.52 9.89 o -2 3 0 53.66 50.63 1.47 o -1 3 0 216.61 199.28 2.97 o 0 3 0 619.00 608.15 4.32 o 1 3 0 284.61 273.73 2.75 o 2 3 0 17.31 29.01 1.22 o 3 3 0 215.24 208.86 3.49 o 4 3 0 0.30 0.61 1.13 o 5 3 0 240.25 234.89 5.29 o 6 3 0 477.56 502.77 8.52 o 7 3 0 900.17 872.71 13.25 o 8 3 0 141.02 127.85 5.41 o 9 3 0 102.29 101.33 6.28 o -12 4 0 231.81 213.90 8.05 o -11 4 0 727.72 742.77 15.08 o -10 4 0 127.07 125.11 4.95 o -9 4 0 5.29 5.21 1.87 o -8 4 0 1285.27 1243.66 13.75 o -7 4 0 605.38 636.34 8.21 o -6 4 0 5750.77 5929.08 41.08 o -5 4 0 5401.55 5753.35 41.92 o -4 4 0 1058.50 1006.45 8.04 o -3 4 0 2578.39 2730.72 24.03 o -1 4 0 1784.41 1878.22 16.12 o 0 4 0 2134.57 2116.48 13.41 o 1 4 0 808.65 736.79 7.97 o 2 4 0 590.41 569.44 5.76 o 3 4 0 62.69 75.55 2.52 o 4 4 0 21.01 15.90 1.72 o 5 4 0 1.07 1.11 1.42 o 6 4 0 428.78 397.51 7.28 o 7 4 0 208.76 213.73 6.59 o 8 4 0 82.07 103.69 5.74 o 9 4 0 45.86 33.84 4.46 o -12 5 0 443.10 410.31 10.99 o -11 5 0 516.55 524.33 10.49 o -10 5 0 419.58 413.85 8.55 o -9 5 0 10.00 13.82 2.13 o -8 5 0 351.10 356.49 5.83 o -7 5 0 491.43 477.42 5.17 o -6 5 0 3245.93 3253.32 23.14 o -5 5 0 3097.02 3054.21 23.57 o -4 5 0 1147.83 1157.81 11.27 o -3 5 0 2493.88 2712.14 87.26 o -2 5 0 1375.27 1378.94 48.33 o -1 5 0 2569.58 2575.78 21.19 o 0 5 0 2167.12 2155.69 15.98 o 1 5 0 4519.05 4631.34 32.20 o 2 5 0 271.57 263.54 3.62 o 3 5 0 197.07 204.22 4.65 o 4 5 0 12.69 6.79 1.58 o 5 5 0 52.13 48.24 3.28 o 6 5 0 917.05 857.05 12.42 o 7 5 0 181.08 198.24 6.47 o 8 5 0 226.65 271.20 9.19 o -12 6 0 94.39 124.75 6.75 o -11 6 0 268.93 278.36 8.64 o -10 6 0 145.62 156.98 6.95 o -9 6 0 1.60 0.82 1.52 o -8 6 0 9.91 11.54 1.60 o -7 6 0 53.53 75.22 2.16 o -6 6 0 319.34 327.82 4.71 o -5 6 0 959.36 992.45 9.85 o -4 6 0 1125.85 1066.15 10.21 o -3 6 0 913.15 953.55 38.32 o -2 6 0 0.80 0.97 0.52 o -1 6 0 526.71 561.21 5.28 o 0 6 0 1609.79 1577.49 13.86 o 1 6 0 4368.47 4218.72 30.78 o 2 6 0 3075.44 2891.72 21.69 o 3 6 0 1297.50 1329.82 14.49 o 4 6 0 996.03 1000.29 14.71 o 5 6 0 102.44 96.95 4.04 o 6 6 0 744.09 700.59 11.77 o 7 6 0 241.72 224.72 8.69 o -12 7 0 88.78 84.02 7.61 o -11 7 0 250.90 236.16 8.78 o -10 7 0 99.07 96.43 5.71 o -9 7 0 82.66 94.66 4.68 o -8 7 0 151.44 150.43 3.95 o -7 7 0 8.18 5.34 1.26 o -6 7 0 364.34 373.93 5.17 o -5 7 0 786.50 823.20 9.01 o -4 7 0 975.32 1099.79 44.50 o -3 7 0 313.84 296.05 19.85 o -2 7 0 42.04 29.26 1.33 o -1 7 0 250.38 259.82 4.07 o 0 7 0 63.61 81.95 1.85 o 1 7 0 1191.34 1283.22 10.97 o 2 7 0 440.05 438.92 6.52 o 3 7 0 228.87 209.18 5.03 o 4 7 0 364.29 371.22 7.59 o 5 7 0 104.95 132.59 5.02 o 6 7 0 626.26 706.88 12.92 o 7 7 0 291.14 299.95 17.27 o -12 8 0 377.38 388.46 14.95 o -11 8 0 654.75 665.95 17.08 o -10 8 0 541.36 533.14 13.91 o -9 8 0 201.64 202.52 6.21 o -8 8 0 48.69 53.86 4.11 o -7 8 0 86.92 95.64 3.90 o -6 8 0 301.44 303.55 6.00 o -5 8 0 1384.00 1381.59 21.51 o -4 8 0 191.92 182.41 16.98 o -3 8 0 2.80 5.37 1.46 o -2 8 0 24.17 20.49 1.21 o -1 8 0 292.92 289.27 4.75 o 0 8 0 253.72 230.57 4.55 o 1 8 0 480.93 478.95 7.44 o 2 8 0 250.09 260.38 5.27 o 3 8 0 102.22 105.83 4.14 o 4 8 0 36.46 31.13 3.12 o 5 8 0 59.61 46.18 3.83 o 6 8 0 310.62 331.10 10.81 o -11 9 0 702.37 686.15 26.33 o -10 9 0 946.03 920.97 23.17 o -9 9 0 628.86 637.81 13.37 o -8 9 0 664.89 656.00 13.88 o -7 9 0 455.46 444.83 9.59 o -6 9 0 837.22 868.38 15.06 o -5 9 0 1128.07 1104.30 48.93 o -4 9 0 635.50 662.97 35.12 o -3 9 0 201.77 200.77 5.45 o -2 9 0 7.43 5.56 1.55 o -1 9 0 9.67 9.72 2.27 o 0 9 0 703.59 734.83 12.72 o 1 9 0 396.34 406.16 9.45 o 2 9 0 128.66 137.71 5.70 o 3 9 0 88.41 100.74 5.70 o 4 9 0 27.70 22.32 4.74 o -11 10 0 453.57 443.90 15.41 o -10 10 0 549.20 591.52 14.89 o -9 10 0 636.96 617.31 16.55 o -8 10 0 42.11 49.09 3.49 o -7 10 0 152.89 171.66 7.42 o -6 10 0 646.70 622.45 36.26 o -5 10 0 1325.70 1305.68 57.21 o -4 10 0 1639.03 1539.86 63.71 o -3 10 0 438.85 425.37 8.82 o -2 10 0 303.12 282.85 8.16 o -1 10 0 524.91 494.83 12.61 o 0 10 0 383.82 378.34 12.63 o 1 10 0 545.19 552.16 12.79 o 2 10 0 326.06 348.91 15.08 o 3 10 0 84.51 86.68 6.73 o -10 11 0 848.88 856.01 21.83 o -9 11 0 468.90 475.38 13.61 o -8 11 0 67.06 62.82 4.24 o -7 11 0 28.03 29.83 6.23 o -6 11 0 242.18 224.36 23.75 o -5 11 0 580.54 581.67 35.82 o -4 11 0 850.57 760.96 42.08 o -3 11 0 559.86 506.34 13.86 o -2 11 0 473.27 466.75 11.82 o -1 11 0 270.46 310.55 10.31 o 0 11 0 280.95 284.79 10.70 o 1 11 0 628.26 662.26 30.45 o 2 11 0 395.32 416.53 16.89 o -9 12 0 12.85 19.33 4.50 o -8 12 0 17.75 16.45 3.60 o -7 12 0 8.65 12.08 10.34 o -6 12 0 9.48 7.59 9.38 o -5 12 0 187.94 207.50 24.19 o -4 12 0 82.54 73.67 4.94 o -3 12 0 415.47 372.30 12.43 o -2 12 0 35.47 35.03 5.18 o -1 12 0 42.79 41.28 5.06 o 0 12 0 116.86 103.81 8.84 o -7 13 0 2.16 -3.57 8.02 o -6 13 0 96.88 119.03 20.81 o -5 13 0 215.97 188.49 25.25 o -4 13 0 185.63 167.74 7.96 o -3 13 0 155.46 138.84 6.58 o 2 -13 1 448.85 442.60 12.74 o 3 -13 1 253.07 245.25 8.39 o 4 -13 1 56.14 48.70 4.60 o 5 -13 1 62.94 59.69 4.10 o 6 -13 1 32.74 49.53 15.05 o 7 -13 1 16.02 18.40 3.49 o -1 -12 1 295.03 302.95 14.09 o 0 -12 1 200.84 212.33 11.26 o 1 -12 1 251.42 252.99 10.10 o 2 -12 1 678.68 664.54 18.87 o 3 -12 1 318.22 307.43 8.78 o 4 -12 1 861.56 845.00 19.66 o 5 -12 1 252.03 206.01 23.58 o 6 -12 1 45.48 49.10 14.14 o 7 -12 1 41.63 40.91 4.16 o 8 -12 1 113.44 121.25 6.08 o 9 -12 1 143.57 135.90 7.70 o -2 -11 1 97.23 97.63 9.21 o -1 -11 1 142.33 142.39 9.64 o 0 -11 1 129.94 134.77 7.28 o 1 -11 1 43.79 46.85 5.64 o 2 -11 1 528.62 535.22 14.01 o 3 -11 1 581.72 537.67 9.98 o 4 -11 1 1028.90 1024.90 26.98 o 5 -11 1 570.31 503.00 32.75 o 6 -11 1 477.12 484.56 13.59 o 7 -11 1 1117.74 1086.63 22.83 o 8 -11 1 1324.52 1358.98 28.17 o 9 -11 1 943.82 943.42 19.29 o 10 -11 1 200.95 199.90 11.02 o -4 -10 1 67.30 64.84 7.06 o -3 -10 1 619.69 621.21 17.18 o -2 -10 1 132.03 145.69 7.72 o -1 -10 1 155.64 164.57 6.60 o 0 -10 1 36.35 36.35 4.24 o 1 -10 1 248.73 258.29 8.36 o 2 -10 1 1631.36 1576.34 27.20 o 3 -10 1 635.81 666.30 10.00 o 4 -10 1 1447.57 1500.75 27.93 o 5 -10 1 728.05 762.09 16.07 o 6 -10 1 14.47 18.41 1.79 o 7 -10 1 512.84 498.79 13.87 o 8 -10 1 503.95 554.63 12.78 o 9 -10 1 1201.86 1254.73 24.32 o 10 -10 1 727.74 748.09 20.64 o -5 -9 1 3.62 4.67 3.10 o -4 -9 1 105.56 126.60 6.67 o -3 -9 1 315.66 317.52 8.25 o -2 -9 1 136.12 141.93 6.84 o -1 -9 1 104.10 107.30 4.14 o 0 -9 1 15.19 9.46 2.13 o 1 -9 1 62.88 59.60 3.48 o 2 -9 1 702.21 659.31 11.35 o 3 -9 1 203.75 198.91 4.50 o 4 -9 1 676.90 712.36 14.79 o 5 -9 1 341.17 362.52 16.65 o 6 -9 1 81.68 63.63 2.97 o 7 -9 1 138.44 113.81 4.97 o 8 -9 1 165.41 169.63 7.07 o 9 -9 1 849.44 853.72 27.87 o 10 -9 1 521.47 521.98 16.91 o 11 -9 1 675.80 726.34 22.12 o -6 -8 1 165.62 135.31 7.02 o -5 -8 1 67.65 53.87 4.04 o -4 -8 1 603.11 577.06 10.29 o -3 -8 1 777.36 805.14 11.92 o -2 -8 1 1032.28 1000.26 12.87 o -1 -8 1 255.31 236.71 4.76 o 0 -8 1 58.97 55.87 2.43 o 1 -8 1 0.40 0.42 1.08 o 2 -8 1 283.25 287.17 4.45 o 3 -8 1 579.72 584.01 7.23 o 4 -8 1 474.41 477.00 6.54 o 5 -8 1 42.11 30.47 1.46 o 6 -8 1 7.76 2.96 1.43 o 7 -8 1 9.68 9.57 1.87 o 8 -8 1 37.28 42.39 3.56 o 9 -8 1 216.33 221.59 7.55 o 10 -8 1 103.26 90.75 6.35 o 11 -8 1 424.93 453.38 14.39 o -7 -7 1 228.16 256.01 8.53 o -6 -7 1 596.78 589.52 12.67 o -5 -7 1 2.22 0.23 2.06 o -4 -7 1 405.45 392.42 7.22 o -3 -7 1 543.11 516.75 7.56 o -2 -7 1 751.90 733.57 7.79 o -1 -7 1 1417.76 1474.34 11.75 o 0 -7 1 392.58 400.76 4.77 o 1 -7 1 713.66 723.09 10.14 o 2 -7 1 1392.52 1419.75 14.25 o 3 -7 1 2428.50 2625.57 24.55 o 4 -7 1 681.27 672.22 7.61 o 5 -7 1 769.68 776.21 8.76 o 6 -7 1 120.82 128.49 2.88 o 7 -7 1 15.33 13.89 1.41 o 8 -7 1 0.97 -1.00 1.39 o 9 -7 1 189.13 207.32 5.70 o 10 -7 1 98.41 108.06 5.14 o 11 -7 1 199.04 196.87 7.37 o -8 -6 1 169.25 148.50 7.76 o -7 -6 1 14.07 14.03 3.04 o -6 -6 1 336.79 341.34 7.46 o -5 -6 1 0.51 1.25 1.77 o -4 -6 1 792.42 785.45 10.21 o -3 -6 1 2482.95 2422.18 21.87 o -2 -6 1 1315.36 1326.10 10.82 o -1 -6 1 2672.81 2699.67 20.29 o 0 -6 1 547.06 482.75 4.81 o 1 -6 1 1503.33 1468.39 12.89 o 2 -6 1 2379.02 2456.31 23.35 o 3 -6 1 2651.66 2766.59 24.81 o 4 -6 1 2241.61 2239.84 20.02 o 5 -6 1 2712.57 2806.85 24.13 o 6 -6 1 1136.27 1201.53 10.96 o 7 -6 1 50.28 50.92 1.91 o 8 -6 1 447.16 457.26 7.14 o 9 -6 1 234.41 236.39 5.67 o 10 -6 1 160.11 159.47 6.08 o 11 -6 1 218.06 226.87 7.45 o 12 -6 1 1.39 -3.64 5.53 o -9 -5 1 166.89 138.97 8.51 o -8 -5 1 353.32 295.14 8.41 o -7 -5 1 47.78 37.98 3.55 o -6 -5 1 55.78 63.77 3.41 o -5 -5 1 70.37 56.79 3.02 o -4 -5 1 400.37 353.38 5.78 o -3 -5 1 1400.93 1242.93 11.63 o -2 -5 1 688.04 611.81 5.90 o -1 -5 1 958.54 1036.89 8.42 o 0 -5 1 130.63 167.78 2.15 o 1 -5 1 51.98 56.89 1.75 o 2 -5 1 157.21 109.54 2.23 o 3 -5 1 4387.35 4688.39 37.66 o 4 -5 1 1504.80 1379.27 11.08 o 5 -5 1 2797.20 2898.12 21.31 o 6 -5 1 250.36 229.80 3.79 o 7 -5 1 15.99 19.56 1.79 o 8 -5 1 1507.45 1534.71 16.30 o 9 -5 1 730.78 771.88 10.94 o 10 -5 1 2270.46 2337.61 26.48 o 11 -5 1 1140.58 1150.60 18.43 o -9 -4 1 364.24 428.28 11.10 o -8 -4 1 470.71 491.88 10.38 o -7 -4 1 264.72 266.83 7.88 o -6 -4 1 1.99 -0.36 1.56 o -5 -4 1 49.70 48.91 2.71 o -4 -4 1 67.61 49.53 2.41 o -3 -4 1 40.04 56.45 2.49 o -2 -4 1 169.70 120.82 2.22 o -1 -4 1 3042.20 3055.22 19.81 o 0 -4 1 1138.03 1156.90 7.53 o 1 -4 1 616.27 691.34 6.11 o 2 -4 1 87.26 107.72 1.57 o 3 -4 1 1601.67 1619.36 11.71 o 4 -4 1 1968.92 1866.25 13.75 o 5 -4 1 1741.94 1720.70 12.89 o 6 -4 1 1382.47 1328.90 11.98 o 7 -4 1 2.18 1.64 1.33 o 8 -4 1 726.96 694.71 9.91 o 9 -4 1 469.76 440.83 9.62 o 10 -4 1 1498.89 1429.93 18.81 o 11 -4 1 758.16 729.83 14.91 o -10 -3 1 150.53 161.85 7.80 o -9 -3 1 598.99 593.67 12.85 o -8 -3 1 657.52 660.80 12.36 o -7 -3 1 909.63 912.06 13.93 o -6 -3 1 759.49 765.04 10.25 o -5 -3 1 250.32 239.92 4.63 o -4 -3 1 567.88 459.69 7.12 o -3 -3 1 152.50 89.76 2.23 o -2 -3 1 2520.01 2663.02 17.70 o -1 -3 1 967.02 1106.83 7.62 o 0 -3 1 70.63 69.84 1.06 o 1 -3 1 2069.76 2009.64 15.26 o 2 -3 1 1108.65 1300.40 8.19 o 3 -3 1 345.78 395.27 3.49 o 4 -3 1 386.03 419.78 4.37 o 5 -3 1 274.43 312.49 3.88 o 6 -3 1 387.63 379.42 5.63 o 7 -3 1 122.11 118.26 3.62 o 8 -3 1 278.35 285.90 5.85 o 9 -3 1 350.44 378.09 7.67 o 10 -3 1 241.51 269.59 7.80 o 11 -3 1 428.83 471.38 11.55 o -10 -2 1 104.63 106.31 6.02 o -9 -2 1 575.09 571.70 11.51 o -8 -2 1 1045.88 1043.30 15.65 o -7 -2 1 1621.15 1504.50 18.37 o -6 -2 1 868.88 845.19 10.70 o -5 -2 1 815.29 853.69 10.26 o -4 -2 1 172.74 177.52 3.58 o -3 -2 1 4746.54 4853.73 33.13 o -2 -2 1 4507.02 4409.95 26.21 o -1 -2 1 10472.32 10722.11 61.49 o 0 -2 1 11720.15 12458.01 72.67 o 1 -2 1 20.58 7.60 0.38 o 2 -2 1 303.66 321.51 2.65 o 3 -2 1 261.61 211.18 2.45 o 4 -2 1 732.97 687.32 6.08 o 5 -2 1 635.70 653.20 7.38 o 6 -2 1 322.28 338.37 5.45 o 7 -2 1 30.82 24.58 2.22 o 8 -2 1 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