#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2209140.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_2209140_Fobs loop_ _publ_author_name 'Steyl, Gideon' _publ_section_title ; trans-Dichlorobis(triphenylphosphine)palladium(II) dichloroethane solvate ; _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1324 _journal_page_last m1325 _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 110.177 _cell_angle_beta 107.723 _cell_angle_gamma 98.921 _cell_length_a 9.2080 _cell_length_b 9.4810 _cell_length_c 11.5990 _exptl_crystal_F_000 406.00 _reflns_d_resolution_high 0.7828 _[local]_cod_data_source_file cv2048Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 6LGS10_0t in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 136.23 _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 3799.32 3944.22 58.43 o 2 0 0 4887.56 4285.66 34.33 o 3 0 0 287.49 205.92 3.40 o 4 0 0 3744.86 3982.78 41.13 o 5 0 0 3966.39 4188.57 46.34 o 6 0 0 611.27 576.33 11.61 o 7 0 0 1720.37 1539.35 25.43 o 8 0 0 397.20 389.29 14.01 o 9 0 0 1280.02 1282.34 29.58 o 10 0 0 587.33 576.25 22.07 o -10 1 0 2481.51 2427.91 53.44 o -9 1 0 131.85 130.14 11.17 o -8 1 0 304.37 270.40 10.88 o -7 1 0 2188.31 2185.95 36.75 o -6 1 0 4647.92 4630.67 55.77 o -5 1 0 1684.31 1852.96 24.97 o -4 1 0 1690.90 1421.72 20.69 o -3 1 0 230.64 145.98 3.90 o -2 1 0 2504.70 2485.17 22.28 o -1 1 0 9411.20 9971.73 82.41 o 1 1 0 2235.31 1802.05 17.16 o 2 1 0 343.84 529.02 8.19 o 3 1 0 7758.43 7999.28 70.85 o 4 1 0 3642.55 3961.72 45.61 o 5 1 0 3309.80 3255.71 37.50 o 6 1 0 110.84 67.82 4.70 o 7 1 0 1934.22 2000.51 33.11 o 8 1 0 2304.83 2349.85 43.17 o 9 1 0 276.68 292.85 13.62 o 10 1 0 147.58 158.01 13.24 o -11 2 0 783.37 799.53 27.97 o -10 2 0 342.21 361.48 18.02 o -9 2 0 4.33 9.11 5.28 o -8 2 0 951.73 952.16 20.98 o -7 2 0 2953.97 3011.62 45.89 o -6 2 0 4510.15 4610.56 55.62 o -5 2 0 1803.60 1590.07 20.92 o -4 2 0 1574.94 1434.19 19.60 o -3 2 0 8414.30 8488.96 67.34 o -2 2 0 5439.72 5885.98 43.84 o -1 2 0 2966.97 2915.45 24.10 o 0 2 0 20.63 110.21 9.05 o 1 2 0 10161.16 9817.06 105.11 o 2 2 0 2925.33 3103.12 30.95 o 3 2 0 6042.04 6413.72 62.61 o 4 2 0 1608.61 1506.30 18.24 o 5 2 0 4.53 4.76 1.66 o 6 2 0 1658.50 1687.60 25.79 o 7 2 0 853.63 904.98 28.75 o 8 2 0 1708.30 1772.90 35.07 o 9 2 0 192.79 192.26 11.51 o -11 3 0 516.55 538.42 23.42 o -10 3 0 7.90 12.14 5.62 o -9 3 0 1855.07 1772.51 36.63 o -8 3 0 938.29 971.16 25.93 o -7 3 0 1839.34 1878.89 35.47 o -6 3 0 300.25 219.15 7.15 o -5 3 0 685.84 512.15 11.17 o -4 3 0 3272.80 3376.32 33.69 o -3 3 0 5351.59 5608.57 48.79 o -2 3 0 657.91 646.45 7.05 o -1 3 0 672.99 460.15 5.56 o 0 3 0 261.84 172.01 13.58 o 1 3 0 3696.83 3938.86 71.19 o 2 3 0 7236.46 7714.61 83.02 o 3 3 0 294.46 223.09 4.02 o 4 3 0 892.97 742.46 11.76 o 5 3 0 285.31 263.89 5.68 o 6 3 0 2038.31 2161.58 46.16 o 7 3 0 412.05 406.91 13.20 o 8 3 0 263.97 254.67 13.17 o 9 3 0 693.27 638.81 25.21 o -11 4 0 319.84 359.60 19.46 o -10 4 0 391.76 393.77 16.76 o -9 4 0 2020.87 2004.03 39.97 o -8 4 0 1129.33 1088.67 25.17 o -7 4 0 41.96 46.80 4.97 o -6 4 0 622.13 501.68 10.84 o -5 4 0 2084.06 2095.90 27.73 o -4 4 0 7475.13 7728.07 72.78 o -3 4 0 908.16 861.28 10.06 o -2 4 0 2379.78 2024.98 19.34 o -1 4 0 1645.73 1585.43 17.17 o 0 4 0 3079.99 2992.03 101.55 o 1 4 0 3321.70 3516.32 118.08 o 2 4 0 3246.32 3170.68 41.03 o 3 4 0 1269.61 1130.72 14.90 o 4 4 0 1767.64 1783.35 23.00 o 5 4 0 1694.89 1798.86 24.37 o 6 4 0 548.94 541.53 11.20 o 7 4 0 374.27 361.70 12.05 o 8 4 0 145.85 133.23 12.24 o -11 5 0 566.53 521.71 23.22 o -10 5 0 2135.07 2172.90 49.70 o -9 5 0 936.69 857.37 23.02 o -8 5 0 1521.89 1538.82 29.12 o -7 5 0 40.18 17.65 4.10 o -6 5 0 2311.12 2428.41 34.93 o -5 5 0 2109.58 2139.97 28.02 o -4 5 0 1335.58 1342.55 15.83 o -3 5 0 1414.01 1218.22 13.73 o -2 5 0 1342.59 1358.06 19.80 o -1 5 0 4925.75 5060.83 63.50 o 0 5 0 1559.55 1632.11 64.55 o 1 5 0 1847.56 1615.18 65.34 o 2 5 0 554.29 506.33 9.17 o 3 5 0 3794.70 3833.85 50.61 o 4 5 0 691.73 765.28 11.79 o 5 5 0 1486.57 1454.81 26.42 o 6 5 0 198.17 184.38 16.01 o 7 5 0 365.15 295.75 18.68 o 8 5 0 770.45 776.12 29.98 o -10 6 0 1139.66 1062.28 40.56 o -9 6 0 544.08 640.01 28.75 o -8 6 0 408.14 342.11 13.64 o -7 6 0 2206.03 2370.78 42.29 o -6 6 0 845.33 799.83 22.00 o -5 6 0 3388.98 3439.83 35.75 o -4 6 0 540.60 381.26 6.67 o -3 6 0 3769.88 3808.16 41.29 o -2 6 0 3538.52 3542.66 37.85 o -1 6 0 2026.32 1997.92 26.82 o 0 6 0 678.51 547.12 32.67 o 1 6 0 23.83 5.12 7.68 o 2 6 0 2445.51 2435.35 40.28 o 3 6 0 900.58 982.49 20.99 o 4 6 0 1423.72 1387.71 32.98 o 5 6 0 706.65 640.03 17.73 o 6 6 0 703.78 665.58 21.77 o 7 6 0 745.56 773.25 52.84 o -10 7 0 133.34 178.78 14.03 o -9 7 0 632.82 613.18 21.90 o -8 7 0 745.24 815.04 21.59 o -7 7 0 1813.25 1685.51 33.00 o -6 7 0 703.66 757.60 20.42 o -5 7 0 1697.30 1534.91 21.99 o -4 7 0 937.99 940.35 13.12 o -3 7 0 1751.15 1774.36 24.69 o -2 7 0 3628.36 3751.60 51.35 o -1 7 0 283.46 237.15 5.89 o 0 7 0 1114.85 972.02 50.58 o 1 7 0 889.22 839.77 47.23 o 2 7 0 2072.70 2152.11 42.99 o 3 7 0 426.70 417.08 11.29 o 4 7 0 179.33 168.42 10.15 o 5 7 0 199.28 172.55 11.62 o 6 7 0 430.04 393.94 16.62 o -9 8 0 1132.91 1235.12 47.30 o -8 8 0 1660.93 1571.76 32.88 o -7 8 0 152.49 200.87 10.08 o -6 8 0 916.99 891.00 19.93 o -5 8 0 51.56 78.57 4.57 o -4 8 0 1079.72 1046.74 18.92 o -3 8 0 161.67 184.30 10.28 o -2 8 0 565.25 497.52 11.07 o -1 8 0 742.85 642.98 32.89 o 0 8 0 809.31 830.13 48.61 o 1 8 0 1964.82 1919.64 85.22 o 2 8 0 458.73 378.06 34.83 o 3 8 0 392.44 325.69 11.84 o 4 8 0 49.83 46.48 6.47 o 5 8 0 1071.18 1066.22 28.01 o -9 9 0 715.24 652.05 25.36 o -8 9 0 617.77 723.21 22.12 o -7 9 0 236.93 231.05 11.57 o -6 9 0 706.61 767.70 24.65 o -5 9 0 1515.48 1497.29 28.74 o -4 9 0 962.76 1038.20 20.78 o -3 9 0 411.73 392.37 12.45 o -2 9 0 216.82 188.05 8.12 o -1 9 0 1729.54 1714.91 49.88 o 0 9 0 430.63 433.37 37.79 o 1 9 0 621.90 687.44 47.43 o 2 9 0 12.63 16.53 12.99 o 3 9 0 87.41 88.62 6.48 o -7 10 0 629.89 744.57 26.10 o -6 10 0 582.96 541.73 20.26 o -5 10 0 838.31 889.56 26.74 o -4 10 0 98.54 90.97 7.44 o -3 10 0 381.98 356.20 12.98 o -2 10 0 632.56 620.32 16.31 o -1 10 0 1006.16 1018.24 28.49 o 0 10 0 846.98 883.85 57.27 o 1 10 0 41.97 64.95 20.27 o 2 10 0 272.87 282.22 36.21 o -5 11 0 51.45 42.96 9.23 o -4 11 0 652.05 733.54 28.66 o -3 11 0 790.69 783.07 20.26 o -2 11 0 1340.04 1389.70 28.45 o -1 11 0 267.31 274.51 10.63 o 0 -11 1 218.22 243.05 33.65 o 1 -11 1 797.52 812.40 18.06 o 2 -11 1 938.92 913.49 21.32 o 3 -11 1 170.89 184.16 9.60 o 4 -11 1 260.09 263.80 12.39 o 5 -11 1 249.28 277.30 15.89 o 6 -11 1 1069.59 969.24 37.85 o -2 -10 1 496.05 475.29 43.69 o -1 -10 1 165.12 158.43 27.16 o 0 -10 1 1122.02 1121.40 64.16 o 1 -10 1 1567.05 1448.12 27.80 o 2 -10 1 1020.67 1046.28 22.95 o 3 -10 1 49.44 43.55 5.57 o 4 -10 1 593.83 602.59 18.10 o 5 -10 1 1051.94 1072.20 37.21 o 6 -10 1 673.07 624.74 22.58 o 7 -10 1 452.19 500.32 21.28 o 8 -10 1 85.42 98.18 9.52 o -4 -9 1 510.93 454.57 16.26 o -3 -9 1 321.10 331.97 23.65 o -2 -9 1 148.70 115.92 23.03 o -1 -9 1 616.90 659.30 45.66 o 0 -9 1 902.05 857.48 51.76 o 1 -9 1 870.58 882.00 18.21 o 2 -9 1 66.39 56.34 4.83 o 3 -9 1 1000.38 1001.26 22.89 o 4 -9 1 1009.53 1070.88 21.76 o 5 -9 1 2152.04 2023.47 52.28 o 6 -9 1 90.45 102.28 8.91 o 7 -9 1 148.06 162.85 10.48 o 8 -9 1 226.19 233.29 13.27 o 9 -9 1 673.36 622.83 35.55 o -5 -8 1 894.40 851.34 25.57 o -4 -8 1 101.01 87.28 7.43 o -3 -8 1 872.76 780.72 20.48 o -2 -8 1 486.58 522.44 19.46 o -1 -8 1 1471.60 1572.28 72.82 o 0 -8 1 398.73 395.60 11.06 o 1 -8 1 87.78 69.29 3.84 o 2 -8 1 877.90 884.69 15.38 o 3 -8 1 1286.70 1333.97 17.50 o 4 -8 1 2290.03 2266.74 34.67 o 5 -8 1 285.96 312.36 8.77 o 6 -8 1 0.66 4.64 3.19 o 7 -8 1 320.67 384.17 13.86 o 8 -8 1 1424.30 1373.93 30.49 o 9 -8 1 592.41 622.55 22.46 o -6 -7 1 54.84 44.15 6.58 o -5 -7 1 129.37 117.02 9.26 o -4 -7 1 0.81 1.88 3.59 o -3 -7 1 1930.03 1994.72 35.74 o -2 -7 1 2828.52 2961.62 56.99 o -1 -7 1 305.16 302.88 27.36 o 0 -7 1 682.29 609.53 12.19 o 1 -7 1 136.02 144.52 3.82 o 2 -7 1 2325.17 2472.27 27.69 o 3 -7 1 594.45 633.85 10.20 o 4 -7 1 705.33 705.94 10.24 o 5 -7 1 31.41 63.41 4.83 o 6 -7 1 269.21 309.29 9.99 o 7 -7 1 832.16 763.96 31.79 o 8 -7 1 617.44 696.06 19.91 o 9 -7 1 225.08 185.77 13.31 o 10 -7 1 98.03 145.73 14.74 o -7 -6 1 192.38 172.99 12.73 o -6 -6 1 108.94 83.18 7.49 o -5 -6 1 19.20 29.83 3.98 o -4 -6 1 2457.90 2511.87 44.81 o -3 -6 1 1403.40 1534.67 22.62 o -2 -6 1 2452.49 2390.84 34.64 o -1 -6 1 10.79 8.86 6.69 o 0 -6 1 517.67 482.02 8.58 o 1 -6 1 2431.12 2623.48 32.87 o 2 -6 1 1332.61 1307.81 17.08 o 3 -6 1 2514.90 2351.75 25.63 o 4 -6 1 275.79 218.98 5.14 o 5 -6 1 4021.10 4042.22 48.71 o 6 -6 1 2112.81 2088.86 28.81 o 7 -6 1 775.55 786.23 25.54 o 8 -6 1 76.55 37.25 6.09 o 9 -6 1 92.87 110.33 11.02 o 10 -6 1 448.54 421.55 20.02 o -8 -5 1 733.02 748.13 25.76 o -7 -5 1 137.02 103.44 8.38 o -6 -5 1 621.93 608.10 17.13 o -5 -5 1 1437.39 1473.76 23.99 o -4 -5 1 3528.86 3748.83 43.48 o -3 -5 1 330.60 262.38 6.41 o -2 -5 1 255.14 203.49 4.74 o -1 -5 1 2704.98 2500.75 32.25 o 0 -5 1 388.99 501.26 7.19 o 1 -5 1 4917.83 5049.67 49.45 o 2 -5 1 33.97 77.22 2.46 o 3 -5 1 1316.03 1141.30 12.83 o 4 -5 1 1082.69 1179.02 18.44 o 5 -5 1 2501.89 2488.01 31.97 o 6 -5 1 1942.51 1885.66 28.98 o 7 -5 1 13.76 4.84 3.01 o 8 -5 1 338.98 373.93 14.20 o 9 -5 1 598.06 542.63 18.19 o 10 -5 1 1276.94 1292.23 41.76 o -9 -4 1 608.75 598.01 24.07 o -8 -4 1 142.06 119.75 8.44 o -7 -4 1 714.28 708.68 15.06 o -6 -4 1 917.68 951.79 18.70 o -5 -4 1 3038.10 3190.57 35.62 o -4 -4 1 184.10 171.21 5.42 o -3 -4 1 323.40 256.43 5.68 o -2 -4 1 1155.49 1076.26 11.74 o -1 -4 1 12602.32 13690.08 154.78 o 0 -4 1 7779.66 8209.61 93.33 o 1 -4 1 193.22 155.19 3.00 o 2 -4 1 2019.97 1793.84 17.62 o 3 -4 1 1427.51 1514.61 16.03 o 4 -4 1 4985.74 5143.93 50.19 o 5 -4 1 52.63 41.18 3.14 o 6 -4 1 2503.74 2217.65 30.60 o 7 -4 1 435.36 412.69 12.50 o 8 -4 1 855.96 778.75 20.87 o 9 -4 1 670.51 706.68 20.91 o 10 -4 1 76.54 64.70 8.51 o -9 -3 1 34.72 30.90 5.78 o -8 -3 1 820.07 797.83 20.51 o -7 -3 1 2171.13 2264.58 33.54 o -6 -3 1 1804.87 1911.22 26.40 o -5 -3 1 630.61 576.38 9.70 o -4 -3 1 773.24 631.95 8.91 o -3 -3 1 816.38 794.15 8.87 o -2 -3 1 2151.52 2352.93 25.27 o -1 -3 1 6333.47 6457.48 69.20 o 0 -3 1 3733.17 3441.98 35.30 o 1 -3 1 89.21 179.55 2.75 o 2 -3 1 5327.06 5593.74 46.35 o 3 -3 1 2157.93 2388.89 21.73 o 4 -3 1 25.60 6.19 1.49 o 5 -3 1 46.28 19.34 2.58 o 6 -3 1 172.52 132.17 6.30 o 7 -3 1 3915.57 4023.17 54.61 o 8 -3 1 54.51 51.81 6.34 o 9 -3 1 53.06 30.60 6.56 o 10 -3 1 29.98 27.32 7.20 o -10 -2 1 88.18 93.65 10.70 o -9 -2 1 14.06 13.87 5.24 o -8 -2 1 2254.88 2279.55 41.88 o -7 -2 1 782.73 747.84 15.12 o -6 -2 1 358.50 286.10 7.49 o -5 -2 1 89.51 45.11 2.86 o -4 -2 1 1674.59 1619.78 18.60 o -3 -2 1 1190.52 1367.92 15.41 o -2 -2 1 760.87 694.68 7.83 o -1 -2 1 181.70 101.82 1.87 o 0 -2 1 12941.48 12046.27 97.89 o 1 -2 1 6096.19 6673.62 49.13 o 2 -2 1 4274.55 4562.71 35.65 o 3 -2 1 1005.29 873.83 11.67 o 4 -2 1 4.82 35.47 2.69 o 5 -2 1 1444.15 1363.80 19.96 o 6 -2 1 1236.62 1334.79 22.26 o 7 -2 1 3211.63 3235.82 46.74 o 8 -2 1 0.53 1.41 3.70 o 9 -2 1 10.72 7.29 5.08 o 10 -2 1 377.27 367.87 29.91 o -10 -1 1 744.32 732.58 24.82 o -9 -1 1 432.73 466.37 16.38 o -8 -1 1 793.01 762.43 19.90 o -7 -1 1 488.06 434.38 13.82 o -6 -1 1 461.89 368.34 8.40 o -5 -1 1 5169.79 5427.75 58.54 o -4 -1 1 1416.60 1569.16 17.29 o -3 -1 1 6451.91 6491.16 57.88 o -2 -1 1 2479.09 3067.45 26.78 o -1 -1 1 1118.60 915.01 7.60 o 0 -1 1 1009.23 1194.35 12.12 o 1 -1 1 1792.79 2034.75 17.38 o 2 -1 1 23.18 56.53 2.12 o 3 -1 1 144.94 74.09 3.87 o 4 -1 1 1885.81 1738.97 21.17 o 5 -1 1 2100.29 2329.36 27.97 o 6 -1 1 1941.81 1998.80 34.58 o 7 -1 1 4.11 3.18 3.62 o 8 -1 1 781.67 743.42 18.33 o 9 -1 1 170.59 168.45 21.27 o 10 -1 1 676.18 680.43 24.58 o -11 0 1 223.25 226.68 16.23 o -10 0 1 376.78 360.92 17.90 o -9 0 1 591.58 574.27 18.05 o -8 0 1 56.05 66.63 6.20 o -7 0 1 820.88 684.69 13.61 o -6 0 1 1335.30 1397.45 20.77 o -5 0 1 4116.08 4156.39 45.87 o -4 0 1 2332.60 2426.17 27.67 o -3 0 1 0.84 29.96 1.63 o -2 0 1 7287.81 7010.12 64.24 o -1 0 1 1536.31 1729.73 22.42 o 1 0 1 3802.91 3525.27 27.28 o 2 0 1 4676.60 4188.13 33.90 o 3 0 1 1987.30 1997.98 21.02 o 4 0 1 4098.49 4456.49 48.78 o 5 0 1 304.25 284.09 7.24 o 6 0 1 32.17 26.32 3.44 o 7 0 1 0.81 7.30 3.31 o 8 0 1 1383.17 1445.05 30.84 o 9 0 1 1492.51 1489.73 40.39 o 10 0 1 312.28 330.17 17.94 o -11 1 1 1349.68 1401.40 38.47 o -10 1 1 470.19 448.40 19.91 o -9 1 1 1293.02 1258.52 28.63 o -8 1 1 457.00 431.86 12.96 o -7 1 1 696.48 746.97 14.42 o -6 1 1 3467.12 3419.31 42.67 o -5 1 1 33.31 35.65 3.19 o -4 1 1 2058.67 1805.67 27.55 o -3 1 1 20.22 19.78 1.73 o -2 1 1 18558.17 19118.68 159.17 o -1 1 1 1589.30 1819.17 16.66 o 0 1 1 475.26 365.26 3.81 o 1 1 1 6017.51 5491.42 46.48 o 2 1 1 2566.56 2610.52 25.41 o 3 1 1 8779.79 9540.78 88.16 o 4 1 1 83.88 95.58 3.56 o 5 1 1 546.90 497.01 10.84 o 6 1 1 4.23 2.70 2.46 o 7 1 1 610.84 667.80 17.79 o 8 1 1 732.56 789.76 31.02 o 9 1 1 717.61 771.96 25.16 o 10 1 1 6.17 5.50 6.71 o -11 2 1 290.17 301.21 30.03 o -10 2 1 535.70 561.36 19.23 o -9 2 1 635.72 603.76 18.36 o -8 2 1 1341.83 1362.54 26.21 o -7 2 1 708.45 735.99 16.54 o -6 2 1 975.73 931.34 16.76 o -5 2 1 351.61 271.94 7.97 o -4 2 1 2765.12 2867.62 41.10 o -3 2 1 8505.23 9136.07 79.62 o -2 2 1 2694.44 2893.06 24.58 o -1 2 1 2255.00 1964.66 17.14 o 0 2 1 2021.62 2514.69 27.87 o 1 2 1 2068.37 2046.43 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