#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/83/2208390.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_2208390_Fobs loop_ _publ_author_name 'Tsuji, Hayato' 'Inoue, Tomoyuki' 'Sase, Shohei' 'Tamao, Kohei' _publ_section_title ; trans-Dichlorobis(10-dodecyl-9-phospha-10-silatriptycene-\kP)palladium(II) ; _journal_coeditor_code NG2002 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m535 _journal_page_last m537 _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 106.403 _cell_angle_beta 92.296 _cell_angle_gamma 102.087 _cell_length_a 9.2534 _cell_length_b 10.8968 _cell_length_c 14.3108 _exptl_crystal_F_000 572.00 _reflns_d_resolution_high 0.8255 _[local]_cod_data_source_file ng2002Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' _Pd-rev4' _shelx_refln_list_code 4 _shelx_f_calc_maximum 239.04 _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 2 0 0 3387.00 3439.56 50.78 o 3 0 0 1523.75 1478.45 23.99 o 4 0 0 228.98 184.91 8.46 o 5 0 0 60.97 55.40 6.22 o 6 0 0 523.25 547.69 22.66 o 7 0 0 681.85 675.01 35.84 o 8 0 0 13.43 18.46 6.63 o 9 0 0 428.40 427.77 34.47 o 10 0 0 10.76 26.27 14.84 o -11 1 0 17.70 30.65 29.51 o -10 1 0 16.81 30.71 12.49 o -9 1 0 86.68 80.52 17.29 o -8 1 0 913.77 996.11 47.45 o -7 1 0 629.06 678.29 30.39 o -6 1 0 6379.54 6304.12 195.59 o -5 1 0 5886.51 6157.98 76.85 o -4 1 0 1297.14 1352.19 27.46 o -3 1 0 1918.87 1831.32 28.65 o -2 1 0 1776.59 1806.50 28.27 o 1 1 0 10266.62 10555.58 339.00 o 2 1 0 1397.08 1582.79 31.30 o 3 1 0 2139.44 2322.60 35.57 o 4 1 0 1452.31 1580.25 49.16 o 5 1 0 0.35 7.22 4.14 o 6 1 0 3.84 10.94 8.10 o 7 1 0 206.13 219.79 13.42 o 8 1 0 124.12 109.03 12.95 o 9 1 0 368.52 373.36 39.87 o 10 1 0 554.39 521.90 42.05 o -11 2 0 605.40 622.87 83.23 o -10 2 0 354.15 346.52 35.84 o -9 2 0 419.17 443.27 51.29 o -8 2 0 392.85 409.95 20.52 o -7 2 0 2514.09 2611.58 68.77 o -6 2 0 635.54 642.31 22.45 o -5 2 0 15537.08 16830.14 105.11 o -4 2 0 2414.54 2266.12 38.74 o -3 2 0 89.86 87.32 5.91 o -2 2 0 2.74 11.83 6.68 o -1 2 0 895.97 839.91 24.90 o 0 2 0 300.71 243.38 11.47 o 1 2 0 259.02 286.04 14.45 o 2 2 0 832.13 951.57 27.29 o 3 2 0 21.68 50.06 6.14 o 4 2 0 172.78 167.92 12.80 o 5 2 0 351.09 306.60 17.28 o 6 2 0 355.13 380.03 23.54 o 7 2 0 1045.08 1110.76 54.93 o 8 2 0 1156.45 1214.41 65.32 o 9 2 0 298.25 310.23 25.36 o 10 2 0 756.18 782.85 43.29 o -11 3 0 885.64 974.83 74.95 o -10 3 0 444.45 520.65 42.10 o -9 3 0 275.59 249.32 29.35 o -8 3 0 427.69 398.67 20.26 o -7 3 0 404.92 398.30 19.59 o -6 3 0 3150.57 3096.90 79.24 o -5 3 0 0.76 6.29 3.00 o -4 3 0 565.61 521.46 17.26 o -3 3 0 742.55 805.77 22.88 o -2 3 0 115.43 118.27 12.67 o -1 3 0 369.05 548.97 33.95 o 0 3 0 93.63 138.64 21.56 o 1 3 0 1316.76 1300.88 23.17 o 2 3 0 313.75 276.61 11.31 o 3 3 0 875.31 748.36 32.42 o 4 3 0 749.33 726.21 22.50 o 5 3 0 1948.39 2049.38 62.62 o 6 3 0 4.46 13.13 6.77 o 7 3 0 475.45 420.15 41.81 o 8 3 0 2768.85 2906.37 97.11 o 9 3 0 2998.17 3066.40 66.69 o -11 4 0 245.92 240.10 49.56 o -10 4 0 229.17 197.55 41.00 o -9 4 0 19.23 30.81 16.57 o -8 4 0 159.60 165.78 12.74 o -7 4 0 790.51 775.69 30.52 o -6 4 0 508.37 498.11 20.42 o -5 4 0 1216.64 1244.55 43.59 o -4 4 0 133.23 122.51 8.75 o -3 4 0 491.88 491.16 18.17 o -2 4 0 2010.73 2176.34 32.33 o -1 4 0 409.27 379.81 14.64 o 0 4 0 1468.33 1417.15 24.73 o 1 4 0 4102.16 4573.90 88.24 o 2 4 0 6801.19 7247.04 143.57 o 3 4 0 6510.36 6480.24 147.26 o 4 4 0 2562.68 2512.95 73.51 o 5 4 0 665.35 629.18 33.94 o 6 4 0 178.52 209.64 20.57 o 7 4 0 135.51 124.57 25.59 o 8 4 0 473.45 427.30 53.33 o 9 4 0 331.03 355.89 35.20 o -11 5 0 1307.03 1308.74 148.55 o -10 5 0 0.65 37.05 17.18 o -9 5 0 65.00 60.47 18.86 o -8 5 0 61.12 50.75 24.43 o -7 5 0 28.91 38.38 8.15 o -6 5 0 9.67 8.78 5.06 o -5 5 0 2351.36 2321.18 68.34 o -4 5 0 2194.30 2125.11 51.27 o -3 5 0 1797.64 1861.56 53.95 o -2 5 0 4702.79 4678.62 139.77 o -1 5 0 798.19 788.76 29.79 o 0 5 0 19.62 16.18 6.47 o 1 5 0 1588.12 1501.44 58.40 o 2 5 0 1564.87 1514.66 58.95 o 3 5 0 1879.65 1973.86 34.62 o 4 5 0 9575.81 9898.09 98.11 o 5 5 0 1101.98 1021.77 49.66 o 6 5 0 304.48 274.57 20.40 o 7 5 0 45.93 58.60 16.99 o 8 5 0 28.01 19.77 12.89 o -10 6 0 918.51 868.80 70.17 o -9 6 0 506.67 467.49 37.56 o -8 6 0 708.61 700.80 57.10 o -7 6 0 3521.63 3307.23 140.65 o -6 6 0 0.71 9.24 5.54 o -5 6 0 523.27 510.61 28.11 o -4 6 0 3900.67 3941.15 113.00 o -3 6 0 2642.12 2506.04 70.07 o -2 6 0 3916.13 3881.76 113.72 o -1 6 0 3523.49 3529.72 97.56 o 0 6 0 39.44 38.69 13.06 o 1 6 0 686.43 726.71 25.11 o 2 6 0 664.86 688.46 27.53 o 3 6 0 14.01 26.71 11.97 o 4 6 0 1.42 14.90 18.96 o 5 6 0 331.03 307.53 22.57 o 6 6 0 80.42 66.30 16.04 o 7 6 0 31.16 18.94 9.54 o 8 6 0 100.87 140.27 26.70 o -10 7 0 1153.14 1108.24 82.25 o -9 7 0 1322.80 1446.13 77.81 o -8 7 0 56.32 71.36 28.01 o -7 7 0 2509.33 2628.55 99.08 o -6 7 0 448.28 463.69 21.66 o -5 7 0 14.68 10.95 7.76 o -4 7 0 2426.28 2397.45 67.70 o -3 7 0 2575.05 2576.68 90.01 o -2 7 0 0.70 16.42 11.30 o -1 7 0 1727.18 1684.97 66.32 o 0 7 0 210.71 207.47 20.48 o 1 7 0 54.29 38.23 16.82 o 2 7 0 4.33 21.74 11.46 o 3 7 0 142.53 140.46 20.16 o 4 7 0 66.22 56.11 16.08 o 5 7 0 108.72 120.52 22.18 o 6 7 0 1256.11 1238.91 46.33 o 7 7 0 5.59 15.72 10.64 o -10 8 0 232.09 271.46 61.40 o -9 8 0 1265.35 1289.20 79.52 o -8 8 0 469.09 498.02 43.42 o -7 8 0 253.33 281.42 28.21 o -6 8 0 446.21 463.87 31.54 o -5 8 0 753.28 724.25 37.53 o -4 8 0 114.22 74.26 17.93 o -3 8 0 857.26 897.15 44.39 o -2 8 0 842.40 816.96 39.83 o -1 8 0 17.63 22.57 11.33 o 0 8 0 1204.27 1181.73 57.94 o 1 8 0 34.89 41.38 21.53 o 2 8 0 35.86 19.77 7.97 o 3 8 0 309.86 333.83 27.43 o 4 8 0 596.30 583.45 49.72 o 5 8 0 1148.04 1090.77 43.03 o 6 8 0 1231.00 1272.41 63.34 o -9 9 0 34.33 35.20 22.79 o -8 9 0 611.71 636.15 57.02 o -7 9 0 109.43 125.42 28.73 o -6 9 0 60.96 64.55 14.63 o -5 9 0 1.25 11.86 10.42 o -4 9 0 22.37 33.05 11.81 o -3 9 0 10.98 25.37 17.75 o -2 9 0 723.83 711.08 38.58 o -1 9 0 465.00 457.73 26.73 o 0 9 0 1063.95 992.25 51.07 o 1 9 0 2160.95 2149.80 85.27 o 2 9 0 472.32 425.84 25.79 o 3 9 0 286.14 261.14 33.67 o 4 9 0 400.69 412.53 33.80 o 5 9 0 1368.92 1345.00 65.71 o -8 10 0 214.55 202.06 35.09 o -7 10 0 1522.30 1578.95 92.22 o -6 10 0 627.50 595.68 37.08 o -5 10 0 375.78 404.70 58.29 o -4 10 0 442.71 470.19 38.67 o -3 10 0 30.50 28.41 13.39 o -2 10 0 513.68 501.55 32.67 o -1 10 0 1873.87 1867.99 59.65 o 0 10 0 1420.21 1371.72 53.95 o 1 10 0 1426.22 1400.59 55.59 o 2 10 0 319.05 330.51 39.84 o 3 10 0 56.70 44.01 16.80 o -7 11 0 492.87 555.97 61.66 o -6 11 0 1466.89 1588.38 73.45 o -5 11 0 966.65 961.39 67.38 o -4 11 0 947.30 981.65 53.09 o -3 11 0 1147.99 1161.08 49.42 o -2 11 0 383.86 384.40 42.05 o -1 11 0 531.34 521.06 41.95 o 0 11 0 670.19 667.12 41.87 o 1 11 0 565.66 515.40 35.99 o 2 11 0 51.14 53.08 20.38 o 3 11 0 87.24 115.96 36.18 o -5 12 0 625.69 678.05 44.23 o -4 12 0 11.31 24.75 9.05 o -3 12 0 6.30 28.73 15.39 o -2 12 0 1.89 16.80 9.52 o -1 12 0 7.12 18.57 14.64 o 0 12 0 172.51 148.04 27.10 o 1 12 0 587.63 669.70 50.95 o -1 -12 1 685.48 620.31 45.97 o 0 -12 1 0.34 21.39 13.40 o 1 -12 1 67.48 56.79 20.75 o 2 -12 1 280.72 297.02 30.48 o 3 -12 1 146.25 147.20 33.91 o 4 -12 1 964.46 949.40 68.79 o 5 -12 1 1843.66 1958.55 108.96 o 6 -12 1 813.00 786.40 47.91 o -3 -11 1 568.41 569.91 44.35 o -2 -11 1 1015.29 958.43 40.19 o -1 -11 1 1365.21 1324.38 66.48 o 0 -11 1 958.34 973.75 46.55 o 1 -11 1 350.58 318.26 33.36 o 2 -11 1 525.78 536.38 35.48 o 3 -11 1 1338.60 1371.83 63.43 o 4 -11 1 429.35 423.73 36.33 o 5 -11 1 614.95 646.92 39.43 o 6 -11 1 1196.67 1263.27 81.08 o 7 -11 1 89.90 76.62 30.26 o -4 -10 1 14.51 22.87 12.59 o -3 -10 1 577.75 526.32 45.14 o -2 -10 1 1160.75 1162.46 57.41 o -1 -10 1 728.87 763.51 47.30 o 0 -10 1 1428.06 1424.88 44.25 o 1 -10 1 1184.71 1133.78 40.55 o 2 -10 1 344.42 350.08 28.31 o 3 -10 1 470.76 483.43 28.73 o 4 -10 1 82.63 119.07 19.73 o 5 -10 1 23.58 18.53 13.62 o 6 -10 1 397.69 420.76 32.92 o 7 -10 1 869.76 874.72 75.44 o -6 -9 1 316.30 334.08 50.98 o -5 -9 1 1016.37 933.71 42.05 o -4 -9 1 186.74 163.78 21.09 o -3 -9 1 109.31 120.81 21.14 o -2 -9 1 1407.26 1397.00 55.62 o -1 -9 1 1031.16 969.97 51.87 o 0 -9 1 449.81 488.93 30.60 o 1 -9 1 78.81 72.91 19.62 o 2 -9 1 6.33 21.11 11.40 o 3 -9 1 184.18 177.95 19.39 o 4 -9 1 233.49 225.78 21.88 o 5 -9 1 4.40 13.56 6.53 o 6 -9 1 525.48 481.22 31.61 o 7 -9 1 636.15 700.62 54.28 o 8 -9 1 623.32 614.86 58.40 o 9 -9 1 1.46 14.65 27.54 o -7 -8 1 2184.36 2215.32 137.98 o -6 -8 1 636.63 628.29 57.50 o -5 -8 1 140.13 137.34 22.21 o -4 -8 1 347.33 339.69 26.03 o -3 -8 1 58.46 56.07 16.42 o -2 -8 1 9.04 11.98 9.72 o -1 -8 1 93.93 103.18 18.26 o 0 -8 1 497.41 495.19 31.75 o 1 -8 1 199.01 211.07 24.57 o 2 -8 1 1632.56 1605.55 67.94 o 3 -8 1 993.84 1049.95 50.32 o 4 -8 1 269.14 267.64 18.90 o 5 -8 1 54.46 62.94 14.70 o 6 -8 1 1653.99 1704.86 67.14 o 7 -8 1 498.24 486.64 30.09 o 8 -8 1 1882.82 2007.22 106.43 o 9 -8 1 577.10 502.43 49.44 o 10 -8 1 282.80 285.54 64.85 o -7 -7 1 188.02 174.05 42.54 o -6 -7 1 1529.84 1558.73 68.48 o -5 -7 1 518.01 519.45 33.46 o -4 -7 1 272.43 276.84 22.99 o -3 -7 1 13.77 10.37 10.26 o -2 -7 1 12.81 37.49 14.22 o -1 -7 1 34.90 32.84 16.10 o 0 -7 1 938.00 857.73 48.55 o 1 -7 1 1606.62 1573.02 62.40 o 2 -7 1 897.71 831.30 37.52 o 3 -7 1 4760.39 4810.91 159.58 o 4 -7 1 205.43 235.20 14.15 o 5 -7 1 382.37 407.96 21.16 o 6 -7 1 2039.49 2024.23 62.54 o 7 -7 1 1290.87 1299.21 68.38 o 8 -7 1 248.38 266.58 43.44 o 9 -7 1 1516.80 1611.72 72.49 o 10 -7 1 399.96 403.63 82.61 o -8 -6 1 48.27 38.01 13.00 o -7 -6 1 43.14 26.28 12.91 o -6 -6 1 135.27 123.13 18.75 o -5 -6 1 103.89 109.09 15.37 o -4 -6 1 69.48 56.93 17.64 o -3 -6 1 303.83 327.88 26.50 o -2 -6 1 2405.86 2461.23 85.68 o -1 -6 1 322.45 338.66 23.58 o 0 -6 1 799.94 728.18 42.94 o 1 -6 1 8142.53 8458.90 138.16 o 2 -6 1 1004.61 901.39 44.00 o 3 -6 1 4867.71 4791.70 128.36 o 4 -6 1 2138.04 2113.17 65.67 o 5 -6 1 373.88 368.47 19.92 o 6 -6 1 34.69 27.96 6.64 o 7 -6 1 1778.06 1787.09 81.02 o 8 -6 1 350.33 399.06 30.86 o 9 -6 1 356.73 347.46 35.58 o 10 -6 1 933.65 919.94 47.63 o -9 -5 1 4.59 12.40 9.43 o -8 -5 1 228.11 239.24 25.91 o -7 -5 1 32.11 27.24 10.34 o -6 -5 1 516.23 495.49 37.52 o -5 -5 1 3100.18 3031.80 106.87 o -4 -5 1 1066.70 968.82 43.07 o -3 -5 1 1334.48 1296.64 59.50 o -2 -5 1 2742.66 2651.16 63.74 o -1 -5 1 214.95 167.96 15.06 o 0 -5 1 27.08 27.05 10.31 o 1 -5 1 2197.39 2043.36 43.42 o 2 -5 1 5871.03 6305.03 125.57 o 3 -5 1 21.09 48.93 7.60 o 4 -5 1 1892.18 1921.65 62.56 o 5 -5 1 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