#------------------------------------------------------------------------------ #$Date: 2009-12-10 09:06:56 +0200 (Thu, 10 Dec 2009) $ #$Revision: 927 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2223610.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_2223610_Fobs loop_ _publ_author_name 'van Blerk, Charmaine' 'Holzapfel, Cedric W.' _publ_section_title ; trans-Dichloridobis[tris(2-methoxyphenyl)phosphine]palladium(II) ; _journal_coeditor_code BQ2163 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1342 _journal_volume 65 _journal_year 2009 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 103.691 _cell_angle_beta 109.275 _cell_angle_gamma 108.438 _cell_length_a 9.1415 _cell_length_b 10.8985 _cell_length_c 12.0287 _exptl_crystal_F_000 452.00 _reflns_d_resolution_high 0.7503 _[local]_cod_data_source_file bq2163Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 8cch2_a in P1 New: P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 115.60 _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 7815.03 7467.55 134.12 o 2 0 0 2804.72 2783.70 37.45 o 3 0 0 241.24 244.31 9.97 o 4 0 0 24.01 28.10 4.14 o 5 0 0 164.62 153.26 6.40 o 6 0 0 192.51 201.48 11.57 o 7 0 0 22.72 29.83 18.67 o 8 0 0 146.96 132.48 24.44 o 9 0 0 0.62 23.19 20.05 o 10 0 0 102.57 40.36 30.71 o -10 1 0 26.40 54.02 29.20 o -9 1 0 0.74 -16.17 20.68 o -8 1 0 94.08 77.83 19.05 o -7 1 0 152.93 155.03 11.67 o -6 1 0 846.49 813.48 15.27 o -5 1 0 2376.24 2315.78 39.67 o -4 1 0 3245.55 3183.45 44.09 o -3 1 0 3412.99 3314.56 65.46 o -2 1 0 896.74 784.85 14.59 o -1 1 0 6565.69 6130.62 111.01 o 0 1 0 4865.47 4998.03 76.93 o 1 1 0 2102.76 2268.23 43.03 o 2 1 0 1633.81 1629.34 26.96 o 3 1 0 184.12 205.05 7.92 o 4 1 0 321.30 368.08 18.69 o 5 1 0 585.78 588.61 15.52 o 6 1 0 214.37 234.00 23.31 o 7 1 0 411.36 394.55 32.96 o 8 1 0 273.13 277.99 30.96 o 9 1 0 208.38 204.17 30.71 o -10 2 0 46.76 37.98 24.94 o -9 2 0 36.79 52.52 22.18 o -8 2 0 4.16 -1.42 7.64 o -7 2 0 1093.19 1037.41 19.02 o -6 2 0 1169.51 1096.26 23.13 o -5 2 0 4181.93 3975.98 113.93 o -4 2 0 1975.74 1939.37 32.70 o -3 2 0 1192.84 1140.13 20.02 o -2 2 0 133.62 143.65 5.48 o -1 2 0 303.39 301.72 6.65 o 0 2 0 897.60 954.57 15.94 o 1 2 0 7331.20 7696.74 249.48 o 2 2 0 581.79 541.38 15.23 o 3 2 0 3409.87 3671.84 71.79 o 4 2 0 149.17 194.22 27.01 o 5 2 0 79.71 72.17 12.21 o 6 2 0 694.66 701.87 35.85 o 7 2 0 662.46 613.14 39.10 o 8 2 0 532.22 519.51 42.61 o 9 2 0 108.71 74.45 30.21 o -11 3 0 36.65 5.24 23.15 o -10 3 0 208.91 203.10 22.07 o -9 3 0 25.95 18.85 10.03 o -8 3 0 42.17 33.29 7.65 o -7 3 0 1198.17 1175.47 31.20 o -6 3 0 1030.88 952.12 28.31 o 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-10 5 0 341.26 337.92 14.51 o -9 5 0 607.99 617.58 15.58 o -8 5 0 60.33 88.62 12.92 o -7 5 0 149.68 156.76 9.09 o -6 5 0 212.19 213.59 9.23 o -5 5 0 222.08 226.80 10.19 o -4 5 0 1434.16 1487.06 26.51 o -3 5 0 1231.69 1233.92 22.44 o -2 5 0 609.87 586.21 12.95 o -1 5 0 2166.40 2182.40 30.85 o 0 5 0 1036.57 1032.08 17.08 o 1 5 0 5105.14 5068.01 79.15 o 2 5 0 1754.90 1730.55 39.17 o 3 5 0 1205.13 1170.80 30.91 o 4 5 0 847.13 844.58 28.25 o 5 5 0 82.47 71.32 23.56 o 6 5 0 0.53 -13.03 24.44 o 7 5 0 13.18 1.88 28.33 o -11 6 0 26.01 30.17 17.71 o -10 6 0 89.17 94.40 13.79 o -9 6 0 268.18 274.12 19.72 o -8 6 0 199.97 238.45 13.75 o -7 6 0 231.03 227.19 11.72 o -6 6 0 98.35 100.57 8.55 o -5 6 0 39.51 48.54 6.94 o -4 6 0 774.79 724.40 16.37 o -3 6 0 2017.95 1895.25 43.94 o -2 6 0 7774.41 7685.24 142.53 o -1 6 0 1576.03 1644.74 24.81 o 0 6 0 728.14 733.80 14.41 o 1 6 0 99.17 100.87 7.55 o 2 6 0 420.49 411.69 17.88 o 3 6 0 406.77 374.00 20.08 o 4 6 0 163.94 172.59 25.07 o 5 6 0 129.20 158.92 28.95 o 6 6 0 88.91 92.00 29.70 o 7 6 0 0.22 7.52 31.33 o -11 7 0 2.38 -10.25 16.57 o -10 7 0 12.84 13.16 12.31 o -9 7 0 47.95 12.34 29.95 o -8 7 0 430.70 406.86 21.67 o -7 7 0 271.64 281.32 24.50 o -6 7 0 424.19 405.96 20.66 o -5 7 0 354.35 363.07 13.43 o -4 7 0 115.84 106.88 7.54 o -3 7 0 1809.97 1853.40 32.72 o -2 7 0 3473.40 3460.77 56.15 o -1 7 0 1431.87 1431.07 24.55 o 0 7 0 516.29 507.31 12.62 o 1 7 0 67.60 65.12 9.82 o 2 7 0 246.05 250.18 16.60 o 3 7 0 135.46 137.62 25.19 o 4 7 0 115.85 127.72 27.82 o 5 7 0 97.99 113.80 30.08 o 6 7 0 35.80 78.96 33.34 o -11 8 0 5.93 -9.25 17.58 o -10 8 0 3.23 -13.71 13.71 o -9 8 0 144.13 155.87 17.85 o -8 8 0 211.94 211.44 17.74 o -7 8 0 703.79 728.18 27.32 o -6 8 0 1070.93 983.92 44.87 o -5 8 0 380.93 385.93 19.76 o -4 8 0 59.18 56.23 11.10 o -3 8 0 1291.00 1269.64 25.15 o -2 8 0 384.65 422.36 16.51 o -1 8 0 626.74 632.85 17.21 o 0 8 0 43.86 50.72 8.74 o 1 8 0 165.84 191.97 15.79 o 2 8 0 44.85 51.01 18.30 o 3 8 0 160.54 134.36 26.07 o 4 8 0 124.81 129.85 31.83 o 5 8 0 281.33 347.05 38.85 o -11 9 0 9.06 20.37 25.60 o -10 9 0 19.49 35.76 13.64 o -9 9 0 154.11 165.53 25.13 o -8 9 0 452.50 456.09 25.85 o -7 9 0 1150.46 1064.28 33.98 o -6 9 0 599.17 603.15 25.07 o -5 9 0 473.38 484.56 22.91 o -4 9 0 65.08 89.43 11.68 o -3 9 0 128.98 136.37 13.58 o -2 9 0 167.54 189.68 10.97 o -1 9 0 91.49 99.55 10.08 o 0 9 0 112.86 103.99 14.08 o 1 9 0 406.40 397.78 22.57 o 2 9 0 89.01 103.46 18.36 o 3 9 0 89.15 91.89 21.58 o 4 9 0 138.52 196.40 35.09 o -10 10 0 128.92 147.33 42.61 o -9 10 0 46.66 35.35 18.94 o -8 10 0 251.37 236.83 22.09 o -7 10 0 130.19 146.49 19.28 o -6 10 0 295.83 300.02 19.98 o -5 10 0 182.78 175.88 19.43 o -4 10 0 34.75 25.20 11.77 o -3 10 0 37.10 37.72 12.08 o -2 10 0 75.22 89.70 31.33 o -1 10 0 16.68 15.92 20.05 o 0 10 0 563.94 575.58 25.71 o 1 10 0 291.18 283.11 22.46 o 2 10 0 135.89 173.65 23.02 o 3 10 0 125.57 80.64 25.25 o -10 11 0 103.01 106.60 19.41 o -9 11 0 29.20 18.56 21.18 o -8 11 0 5.98 -8.94 19.23 o -7 11 0 1.60 9.88 18.08 o -6 11 0 39.00 46.65 16.43 o -5 11 0 138.86 162.31 33.53 o -4 11 0 84.12 91.71 15.04 o -3 11 0 27.57 43.96 14.08 o -2 11 0 84.24 130.10 23.81 o -1 11 0 531.06 523.02 39.48 o 0 11 0 411.69 435.66 39.48 o 1 11 0 426.17 383.65 38.48 o 2 11 0 191.87 281.25 38.60 o -9 12 0 39.99 24.11 43.74 o -8 12 0 83.91 67.27 23.19 o -7 12 0 5.19 -4.74 23.75 o -6 12 0 104.08 110.52 20.24 o -5 12 0 335.25 363.56 24.48 o -4 12 0 281.09 300.28 22.10 o -3 12 0 80.28 87.23 22.31 o -2 12 0 128.21 128.59 26.19 o -1 12 0 247.25 260.45 33.72 o 0 12 0 142.80 189.88 35.09 o 1 12 0 131.42 109.79 35.34 o -8 13 0 7.19 -40.36 40.36 o -7 13 0 49.04 72.28 29.89 o -6 13 0 85.31 98.91 55.90 o -5 13 0 188.99 191.36 23.61 o -4 13 0 267.75 264.58 31.96 o -3 13 0 101.68 158.67 26.70 o -2 13 0 89.00 69.94 25.32 o -1 13 0 3.90 -21.56 28.95 o -6 14 0 137.30 119.47 33.15 o -5 14 0 196.74 175.79 26.46 o -4 14 0 215.21 153.03 32.59 o 3 -14 1 84.77 84.10 32.34 o 4 -14 1 136.29 114.81 31.33 o 5 -14 1 166.75 167.90 24.15 o 6 -14 1 6.99 -6.62 32.09 o 0 -13 1 12.55 -15.79 30.21 o 1 -13 1 115.54 56.65 27.32 o 2 -13 1 403.54 443.06 39.36 o 3 -13 1 193.64 201.66 31.21 o 4 -13 1 225.64 266.60 22.28 o 5 -13 1 73.67 58.91 18.33 o 6 -13 1 3.46 -0.54 19.32 o 7 -13 1 0.72 -18.14 21.84 o 8 -13 1 13.76 -10.05 23.84 o -1 -12 1 194.38 197.53 36.10 o 0 -12 1 181.91 123.83 31.33 o 1 -12 1 138.91 120.95 26.95 o 2 -12 1 239.50 276.99 30.21 o 3 -12 1 337.59 340.31 22.66 o 4 -12 1 257.89 245.41 19.97 o 5 -12 1 87.01 66.52 28.01 o 6 -12 1 1.97 0.02 17.14 o 7 -12 1 37.88 32.41 18.56 o 8 -12 1 26.99 21.68 21.27 o 9 -12 1 27.48 -0.57 23.08 o -3 -11 1 189.86 177.35 39.36 o -2 -11 1 384.75 396.06 40.61 o -1 -11 1 241.77 221.97 32.46 o 0 -11 1 101.14 106.03 26.82 o 1 -11 1 2.97 4.76 20.68 o 2 -11 1 14.98 5.89 22.62 o 3 -11 1 15.17 22.09 17.17 o 4 -11 1 94.51 118.31 16.86 o 5 -11 1 321.36 321.13 24.63 o 6 -11 1 110.02 111.73 18.85 o 7 -11 1 170.48 176.97 26.76 o 8 -11 1 142.17 135.07 20.47 o 9 -11 1 102.05 116.33 22.45 o 10 -11 1 220.39 237.80 44.93 o -4 -10 1 103.51 105.16 25.25 o -3 -10 1 158.35 195.40 24.66 o -2 -10 1 81.83 99.75 20.16 o -1 -10 1 158.06 186.93 19.54 o 0 -10 1 4.52 -8.90 19.43 o 1 -10 1 21.99 17.75 20.12 o 2 -10 1 81.31 87.86 15.10 o 3 -10 1 84.45 81.53 13.35 o 4 -10 1 63.04 65.29 19.11 o 5 -10 1 655.06 606.90 25.12 o 6 -10 1 563.57 545.85 25.94 o 7 -10 1 461.51 477.63 31.52 o 8 -10 1 66.63 87.19 19.36 o 9 -10 1 62.36 77.38 17.17 o 10 -10 1 83.54 54.05 22.74 o -5 -9 1 90.41 86.98 25.35 o -4 -9 1 27.70 33.11 21.46 o -3 -9 1 16.63 18.10 17.80 o -2 -9 1 169.14 165.25 13.93 o -1 -9 1 56.00 53.10 10.46 o 0 -9 1 142.34 165.59 11.90 o 1 -9 1 622.36 629.35 18.57 o 2 -9 1 0.34 6.58 10.21 o 3 -9 1 48.17 60.74 12.29 o 4 -9 1 118.79 125.29 13.69 o 5 -9 1 413.11 437.07 22.39 o 6 -9 1 1334.89 1299.47 37.05 o 7 -9 1 891.99 875.86 31.44 o 8 -9 1 55.79 37.91 14.44 o 9 -9 1 0.15 11.28 16.02 o 10 -9 1 7.12 10.90 18.43 o -6 -8 1 51.65 67.68 33.72 o -5 -8 1 51.75 56.28 28.70 o -4 -8 1 0.18 22.18 24.57 o -3 -8 1 0.38 -10.77 13.20 o -2 -8 1 1.56 3.50 10.30 o -1 -8 1 11.39 10.61 8.97 o 0 -8 1 499.09 546.09 14.36 o 1 -8 1 356.88 370.08 11.85 o 2 -8 1 682.23 689.82 14.04 o 3 -8 1 821.59 787.64 24.63 o 4 -8 1 130.22 156.83 24.06 o 5 -8 1 375.27 371.53 20.42 o 6 -8 1 930.30 911.35 29.36 o 7 -8 1 413.94 378.72 22.10 o 8 -8 1 62.36 54.92 16.61 o 9 -8 1 0.34 -11.11 15.45 o 10 -8 1 3.93 -17.99 17.99 o 11 -8 1 4.82 -1.49 18.56 o -6 -7 1 4.27 9.40 28.58 o -5 -7 1 119.12 80.59 26.95 o -4 -7 1 67.58 74.75 15.08 o -3 -7 1 6.06 -5.04 12.78 o -2 -7 1 8.33 -0.57 10.56 o -1 -7 1 333.83 351.21 17.76 o 0 -7 1 1690.37 1703.29 26.84 o 1 -7 1 1769.97 1732.08 26.49 o 2 -7 1 1752.53 1713.86 26.20 o 3 -7 1 358.35 373.97 10.57 o 4 -7 1 83.23 67.49 10.50 o 5 -7 1 6.57 -4.04 10.51 o 6 -7 1 2.43 7.48 18.74 o 7 -7 1 434.62 431.12 20.79 o 8 -7 1 242.49 264.16 18.04 o 9 -7 1 50.77 31.45 16.38 o 10 -7 1 40.47 41.26 19.33 o 11 -7 1 25.51 34.29 19.36 o -7 -6 1 2.24 -25.94 30.58 o -6 -6 1 130.80 88.36 27.57 o -5 -6 1 331.74 310.57 21.09 o -4 -6 1 409.57 429.39 22.11 o -3 -6 1 433.40 442.59 20.14 o -2 -6 1 64.56 69.07 7.38 o -1 -6 1 1378.02 1337.14 22.13 o 0 -6 1 1873.89 1780.75 29.09 o 1 -6 1 2035.72 1904.22 27.90 o 2 -6 1 513.36 485.05 10.73 o 3 -6 1 34.00 14.82 12.78 o 4 -6 1 1.00 2.92 7.14 o 5 -6 1 122.68 145.19 17.15 o 6 -6 1 2.26 9.29 7.92 o 7 -6 1 392.21 416.18 13.36 o 8 -6 1 453.79 447.95 26.45 o 9 -6 1 223.12 210.26 20.20 o 10 -6 1 300.23 285.44 31.21 o -8 -5 1 24.78 8.77 30.08 o -7 -5 1 41.15 89.99 28.07 o -6 -5 1 14.59 20.45 15.40 o -5 -5 1 796.36 792.03 27.66 o -4 -5 1 1953.99 1817.39 43.99 o -3 -5 1 1150.00 1120.60 30.71 o -2 -5 1 620.90 565.63 26.32 o -1 -5 1 309.93 308.69 10.41 o 0 -5 1 38.41 35.78 4.39 o 1 -5 1 65.25 64.37 4.12 o 2 -5 1 479.38 512.46 11.21 o 3 -5 1 3794.26 3861.92 122.10 o 4 -5 1 221.57 230.37 9.08 o 5 -5 1 58.14 51.98 5.46 o 6 -5 1 150.33 159.00 7.93 o 7 -5 1 330.60 326.25 12.44 o 8 -5 1 366.39 361.94 25.37 o 9 -5 1 340.74 335.33 15.03 o 10 -5 1 375.00 413.15 27.18 o -8 -4 1 206.92 226.23 32.96 o -7 -4 1 151.77 170.33 29.20 o -6 -4 1 645.08 577.20 42.30 o -5 -4 1 920.24 881.35 66.62 o -4 -4 1 736.17 683.34 23.08 o -3 -4 1 1717.55 1655.45 38.06 o -2 -4 1 191.82 165.68 8.24 o -1 -4 1 559.49 602.78 13.25 o 0 -4 1 803.08 769.64 16.30 o 1 -4 1 44.88 61.77 3.48 o 2 -4 1 3208.41 3124.59 83.47 o 3 -4 1 2031.05 1910.53 31.64 o 4 -4 1 154.01 122.53 5.88 o 5 -4 1 1962.73 1887.87 33.21 o 6 -4 1 235.92 226.00 11.41 o 7 -4 1 613.68 632.00 27.49 o 8 -4 1 633.92 610.86 27.89 o 9 -4 1 192.17 203.31 11.52 o 10 -4 1 68.79 58.35 16.94 o -9 -3 1 164.22 185.12 29.83 o -8 -3 1 379.44 416.24 38.23 o -7 -3 1 494.88 581.05 39.86 o -6 -3 1 324.94 306.17 18.93 o -5 -3 1 156.97 177.89 14.80 o -4 -3 1 910.84 869.54 18.70 o -3 -3 1 1682.68 1670.10 37.96 o -2 -3 1 1383.52 1352.11 25.55 o -1 -3 1 1422.77 1440.01 24.41 o 0 -3 1 16.92 16.00 3.30 o 1 -3 1 4064.62 4151.06 78.58 o 2 -3 1 2.45 2.28 2.32 o 3 -3 1 2115.27 2101.58 34.30 o 4 -3 1 4056.10 4061.60 64.03 o 5 -3 1 1859.81 1781.42 31.95 o 6 -3 1 380.30 409.21 17.54 o 7 -3 1 27.07 20.82 8.59 o 8 -3 1 69.65 80.01 9.03 o 9 -3 1 107.47 91.52 18.73 o 10 -3 1 102.88 153.66 26.45 o -9 -2 1 260.60 227.48 28.33 o -8 -2 1 408.28 398.69 34.72 o -7 -2 1 443.61 444.18 23.59 o -6 -2 1 16.14 -4.03 10.51 o -5 -2 1 22.45 14.31 7.04 o -4 -2 1 235.25 255.21 10.53 o -3 -2 1 101.93 92.84 6.10 o -2 -2 1 1368.13 1430.88 24.53 o -1 -2 1 2234.46 2269.60 36.04 o 0 -2 1 5180.03 5203.37 97.63 o 1 -2 1 3.72 4.10 3.64 o 2 -2 1 137.47 190.20 7.81 o 3 -2 1 1811.21 1899.92 31.48 o 4 -2 1 2100.19 2079.42 42.27 o 5 -2 1 965.34 962.80 20.50 o 6 -2 1 40.28 41.42 8.25 o 7 -2 1 212.10 227.08 13.95 o 8 -2 1 175.58 207.40 31.77 o 9 -2 1 69.32 51.51 20.05 o 10 -2 1 76.18 67.43 28.83 o -10 -1 1 176.37 169.33 32.34 o -9 -1 1 65.95 79.96 25.94 o -8 -1 1 291.02 282.75 26.82 o -7 -1 1 139.74 152.38 43.68 o -6 -1 1 52.02 49.51 8.96 o -5 -1 1 160.35 184.00 14.36 o -4 -1 1 226.57 252.95 9.61 o -3 -1 1 13.97 9.76 4.38 o -2 -1 1 7219.86 7478.87 113.35 o -1 -1 1 3480.95 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