#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2216637.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_2216637_Fobs loop_ _publ_author_name 'Mague, Joel T.' 'Pool, Douglas H.' 'Fink, Mark J.' _publ_section_title ; cis-Dichlorido[bis(dicyclohexylphosphino)methane-\k^2^P,P']palladium(II) dichloromethane solvate ; _journal_coeditor_code LH2561 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m3083 _journal_volume 63 _journal_year 2007 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 107.641 _cell_angle_gamma 90.000 _cell_length_a 10.6978 _cell_length_b 20.2154 _cell_length_c 15.0333 _exptl_crystal_F_000 1392.00 _reflns_d_resolution_high 0.7448 _[local]_cod_data_source_file lh2561Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' mjf275_0m in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 318.36 _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+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' 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 10871.77 11608.31 170.30 o 3 0 0 3320.90 3555.93 43.46 o 4 0 0 81.52 146.60 11.24 o 5 0 0 2691.97 2976.20 57.61 o 6 0 0 19236.23 20071.20 189.85 o 7 0 0 13297.08 13450.75 194.24 o 8 0 0 4610.16 4888.98 95.14 o 9 0 0 638.61 738.20 54.48 o 10 0 0 1493.76 1404.97 77.96 o 11 0 0 3047.82 3284.94 128.22 o 12 0 0 1081.05 1301.83 86.35 o 13 0 0 356.81 301.31 53.59 o 1 1 0 8061.74 8161.61 93.09 o 2 1 0 1687.63 1652.86 19.05 o 3 1 0 232.72 332.62 8.55 o 4 1 0 1974.98 1917.99 20.50 o 5 1 0 8888.61 8874.33 69.43 o 6 1 0 26235.20 26176.14 195.66 o 7 1 0 24965.69 25225.15 186.71 o 8 1 0 9422.08 9426.79 98.17 o 9 1 0 1114.09 1109.19 34.59 o 10 1 0 58.36 37.75 19.83 o 11 1 0 1603.83 1533.69 73.39 o 12 1 0 2510.79 2583.78 83.76 o 13 1 0 2102.55 2124.32 79.10 o 1 2 0 41781.68 43017.75 365.40 o 2 2 0 26238.47 26340.21 228.58 o 3 2 0 2763.52 2786.19 29.35 o 4 2 0 4281.44 4372.55 45.26 o 5 2 0 441.00 485.40 12.07 o 6 2 0 3821.21 3817.57 41.04 o 7 2 0 11495.57 11716.22 106.91 o 8 2 0 16150.49 15976.69 241.66 o 9 2 0 5717.20 5804.15 82.13 o 10 2 0 3192.47 3392.43 88.22 o 11 2 0 4380.38 4251.62 105.53 o 12 2 0 870.83 902.77 50.65 o 13 2 0 15.03 0.87 25.23 o 1 3 0 4563.06 4915.44 50.33 o 2 3 0 3399.62 3328.90 38.84 o 3 3 0 2415.89 2349.06 26.04 o 4 3 0 559.18 439.87 11.57 o 5 3 0 14740.88 14335.03 113.77 o 6 3 0 23739.22 24004.87 182.72 o 7 3 0 6933.03 6954.41 71.90 o 8 3 0 3614.33 3665.55 58.68 o 9 3 0 183.96 263.78 19.41 o 10 3 0 1226.06 1185.22 38.15 o 11 3 0 240.86 327.76 39.80 o 12 3 0 997.54 852.42 58.75 o 13 3 0 1603.44 1444.97 76.94 o 0 4 0 48230.16 50596.29 621.64 o 1 4 0 69563.81 72567.59 620.06 o 2 4 0 3118.63 3046.73 33.06 o 3 4 0 1614.07 1564.38 24.15 o 4 4 0 2878.15 3297.63 35.85 o 5 4 0 13.06 20.31 5.38 o 6 4 0 5389.65 5545.50 64.00 o 7 4 0 9551.95 9467.48 100.98 o 8 4 0 12957.33 13196.36 144.08 o 9 4 0 7199.13 7223.03 95.94 o 10 4 0 1395.21 1465.11 55.55 o 11 4 0 1179.62 1181.64 62.21 o 12 4 0 991.62 1031.50 61.96 o 13 4 0 8.08 39.84 27.97 o 1 5 0 45323.92 47128.50 344.31 o 2 5 0 18302.38 18890.16 159.62 o 3 5 0 14556.88 15058.80 130.14 o 4 5 0 561.32 592.18 16.31 o 5 5 0 3632.72 3517.97 40.02 o 6 5 0 4784.35 4540.72 57.19 o 7 5 0 4085.98 3931.29 54.85 o 8 5 0 735.30 735.80 29.56 o 9 5 0 82.96 174.94 18.12 o 10 5 0 654.50 777.53 32.90 o 11 5 0 963.94 1086.50 42.30 o 12 5 0 55.86 58.18 33.65 o 13 5 0 1817.45 1849.45 86.03 o 0 6 0 11263.45 10987.00 148.89 o 1 6 0 8110.28 7932.34 73.03 o 2 6 0 3217.79 3198.59 34.54 o 3 6 0 4982.53 5022.66 45.30 o 4 6 0 4004.41 3845.41 42.08 o 5 6 0 2641.00 2616.90 31.92 o 6 6 0 53.89 69.98 8.99 o 7 6 0 4802.23 4574.68 64.77 o 8 6 0 15806.97 15600.00 157.04 o 9 6 0 9629.01 9727.76 127.90 o 10 6 0 5674.44 5678.85 100.32 o 11 6 0 4483.35 4729.80 90.84 o 12 6 0 342.46 311.24 38.91 o 13 6 0 824.32 822.83 60.13 o 1 7 0 8235.35 8307.32 69.98 o 2 7 0 5279.03 5051.41 44.43 o 3 7 0 1728.95 1608.36 23.56 o 4 7 0 1618.39 1579.48 22.03 o 5 7 0 5013.43 4983.23 54.04 o 6 7 0 406.38 354.58 19.18 o 7 7 0 2894.34 2945.07 46.92 o 8 7 0 30.91 58.66 10.80 o 9 7 0 528.93 628.87 27.25 o 10 7 0 1103.15 1037.61 36.71 o 11 7 0 724.77 653.55 31.87 o 12 7 0 667.00 619.05 47.79 o 13 7 0 751.69 514.08 51.01 o 0 8 0 16332.43 15743.86 211.44 o 1 8 0 5787.56 5445.26 52.60 o 2 8 0 2921.46 2760.28 25.66 o 3 8 0 3964.42 3992.42 44.78 o 4 8 0 249.31 214.52 8.30 o 5 8 0 39.24 67.53 7.20 o 6 8 0 2119.67 1971.15 36.16 o 7 8 0 7948.57 7680.65 104.64 o 8 8 0 4746.52 4659.59 65.84 o 9 8 0 1063.96 1055.48 34.52 o 10 8 0 1718.10 1779.19 47.16 o 11 8 0 1068.85 993.45 41.44 o 12 8 0 97.28 79.84 18.22 o 13 8 0 79.76 76.81 39.43 o 1 9 0 10139.27 10250.48 90.97 o 2 9 0 1509.13 1398.90 16.52 o 3 9 0 447.92 381.00 9.32 o 4 9 0 1471.95 1420.05 22.83 o 5 9 0 2281.34 2330.35 31.17 o 6 9 0 438.15 465.67 18.04 o 7 9 0 45.10 96.18 11.09 o 8 9 0 342.08 369.94 18.90 o 9 9 0 401.86 440.06 30.95 o 10 9 0 587.72 659.46 30.05 o 11 9 0 1110.70 1104.57 40.06 o 12 9 0 14.25 19.31 16.12 o 0 10 0 8678.11 8444.83 127.62 o 1 10 0 2111.68 2098.73 28.84 o 2 10 0 779.99 822.04 13.49 o 3 10 0 2028.29 1955.52 23.25 o 4 10 0 3980.74 4039.69 46.96 o 5 10 0 1052.41 1015.11 29.67 o 6 10 0 2959.01 2901.96 38.28 o 7 10 0 6850.45 6417.00 92.25 o 8 10 0 1156.22 1177.54 30.25 o 9 10 0 250.90 256.21 19.03 o 10 10 0 1016.40 970.10 34.68 o 11 10 0 584.23 653.96 31.89 o 12 10 0 33.24 61.08 17.93 o 1 11 0 1482.26 1519.37 24.33 o 2 11 0 1536.95 1634.83 20.98 o 3 11 0 5319.62 5590.14 50.30 o 4 11 0 52.10 55.28 7.77 o 5 11 0 712.54 703.59 24.57 o 6 11 0 1607.17 1628.31 36.04 o 7 11 0 397.62 367.47 16.46 o 8 11 0 847.00 908.29 25.71 o 9 11 0 935.51 934.10 28.13 o 10 11 0 631.61 643.24 28.30 o 11 11 0 27.36 24.75 14.43 o 12 11 0 784.37 873.53 36.72 o 0 12 0 2413.02 2302.29 35.68 o 1 12 0 7135.11 7029.01 73.63 o 2 12 0 3507.46 3353.94 35.18 o 3 12 0 243.52 263.98 11.30 o 4 12 0 1061.74 963.10 27.41 o 5 12 0 5821.57 5559.66 72.92 o 6 12 0 5307.20 5001.44 71.37 o 7 12 0 165.82 221.79 17.72 o 8 12 0 57.12 20.75 11.94 o 9 12 0 514.30 521.33 20.59 o 10 12 0 513.65 452.83 23.97 o 11 12 0 110.88 81.48 16.23 o 12 12 0 66.64 66.72 16.98 o 1 13 0 211.38 221.95 10.62 o 2 13 0 811.38 826.21 15.31 o 3 13 0 4288.86 4503.08 55.14 o 4 13 0 24.71 36.19 6.69 o 5 13 0 310.84 336.72 16.74 o 6 13 0 735.08 846.58 27.23 o 7 13 0 51.08 50.12 11.58 o 8 13 0 406.74 403.92 24.42 o 9 13 0 405.79 380.82 26.94 o 10 13 0 1058.05 1126.50 44.77 o 11 13 0 19.84 11.12 16.77 o 12 13 0 545.55 480.85 44.85 o 0 14 0 1341.61 1248.33 25.59 o 1 14 0 1.26 -0.36 5.55 o 2 14 0 209.93 206.71 9.25 o 3 14 0 4.39 0.77 5.41 o 4 14 0 119.36 103.80 12.90 o 5 14 0 2087.25 2040.23 42.14 o 6 14 0 414.22 440.71 20.52 o 7 14 0 560.11 573.06 24.34 o 8 14 0 3.04 -7.68 10.48 o 9 14 0 607.99 668.28 29.70 o 10 14 0 879.65 850.52 34.88 o 11 14 0 4.56 1.20 18.70 o 1 15 0 2013.76 2035.19 30.19 o 2 15 0 6703.51 6512.77 67.65 o 3 15 0 4320.47 4436.46 61.19 o 4 15 0 673.17 619.76 38.43 o 5 15 0 42.05 36.03 8.87 o 6 15 0 4.00 9.89 9.29 o 7 15 0 1.70 -8.86 8.86 o 8 15 0 5.14 -1.17 12.69 o 9 15 0 389.56 370.09 25.83 o 10 15 0 468.45 459.17 30.11 o 11 15 0 87.36 102.94 24.03 o 0 16 0 808.48 772.03 27.31 o 1 16 0 164.19 188.82 10.80 o 2 16 0 0.63 -5.05 5.05 o 3 16 0 215.81 228.72 14.39 o 4 16 0 15.52 14.17 9.19 o 5 16 0 2609.35 2506.68 55.82 o 6 16 0 380.88 365.40 19.24 o 7 16 0 253.58 210.94 18.60 o 8 16 0 1403.99 1365.48 40.88 o 9 16 0 1012.36 980.07 36.88 o 10 16 0 147.91 144.62 20.83 o 11 16 0 323.93 171.25 71.88 o 1 17 0 2236.45 2204.86 47.73 o 2 17 0 257.01 272.72 14.80 o 3 17 0 10.19 13.74 8.80 o 4 17 0 591.24 609.48 25.53 o 5 17 0 430.37 480.63 25.27 o 6 17 0 489.96 438.69 27.23 o 7 17 0 3089.15 2965.59 57.87 o 8 17 0 1590.89 1565.41 51.63 o 9 17 0 5.64 8.78 13.59 o 10 17 0 1648.01 1644.03 50.35 o 0 18 0 6056.06 5985.73 121.74 o 1 18 0 869.51 862.53 25.86 o 2 18 0 1.01 1.51 7.81 o 3 18 0 147.67 160.14 19.08 o 4 18 0 268.66 234.18 20.63 o 5 18 0 40.88 20.50 13.40 o 6 18 0 55.53 19.46 14.46 o 7 18 0 19.41 16.74 16.07 o 8 18 0 467.39 503.12 29.39 o 9 18 0 390.14 370.51 27.84 o 10 18 0 297.84 259.57 45.31 o 1 19 0 260.35 328.86 22.95 o 2 19 0 2009.21 2037.33 44.12 o 3 19 0 4490.99 4366.42 80.55 o 4 19 0 976.14 960.92 35.86 o 5 19 0 589.64 510.97 29.79 o 6 19 0 444.96 441.49 30.83 o 7 19 0 1236.48 1345.74 59.82 o 8 19 0 311.91 286.36 30.60 o 9 19 0 387.09 377.36 26.44 o 0 20 0 2756.51 2819.52 199.26 o 1 20 0 1665.49 1728.04 57.37 o 2 20 0 947.46 932.22 43.64 o 3 20 0 0.78 -4.12 9.91 o 4 20 0 16.70 4.14 11.90 o 5 20 0 12.88 45.02 18.46 o 6 20 0 60.70 71.79 18.68 o 7 20 0 1150.38 1217.40 49.93 o 8 20 0 627.05 564.80 38.93 o 9 20 0 442.12 446.86 62.14 o 1 21 0 1226.73 1124.89 36.96 o 2 21 0 101.96 93.82 15.00 o 3 21 0 53.84 53.49 13.10 o 4 21 0 221.98 244.56 21.80 o 5 21 0 2170.48 2225.18 61.48 o 6 21 0 4223.79 4552.08 98.51 o 7 21 0 1381.26 1485.09 55.41 o 8 21 0 1076.23 1088.89 52.21 o 0 22 0 6157.44 6377.69 327.16 o 1 22 0 1703.20 1825.18 49.93 o 2 22 0 47.35 69.83 14.36 o 3 22 0 190.35 211.91 24.55 o 4 22 0 30.85 -7.67 28.04 o 5 22 0 31.38 48.69 16.64 o 6 22 0 48.37 71.87 18.78 o 7 22 0 132.07 143.16 23.85 o 1 23 0 605.89 671.99 62.10 o 2 23 0 2054.57 2095.68 73.62 o 3 23 0 1656.32 1721.85 52.25 o 4 23 0 2301.39 2346.72 71.56 o 5 23 0 1402.70 1488.31 55.19 o 6 23 0 931.11 841.65 50.34 o 7 23 0 597.55 562.77 62.44 o 0 24 0 1455.45 1466.60 66.21 o 1 24 0 1421.27 1484.63 99.78 o 2 24 0 1262.24 1320.64 60.88 o 3 24 0 427.40 474.21 63.88 o 4 24 0 184.59 220.77 30.47 o 5 24 0 68.21 33.56 18.43 o 6 24 0 277.96 261.72 39.92 o 1 25 0 680.99 743.05 49.10 o 2 25 0 662.31 698.41 36.29 o 3 25 0 437.54 428.50 30.90 o 4 25 0 1144.87 1144.46 86.66 o 5 25 0 2345.91 2399.75 169.66 o 0 26 0 1109.28 1106.54 107.82 o 1 26 0 680.71 810.40 39.06 o 2 26 0 865.17 911.77 86.59 o 3 26 0 767.96 749.34 39.50 o 1 27 0 301.12 335.52 30.47 o -13 1 1 4.04 6.95 20.97 o -12 1 1 82.64 51.09 26.40 o -11 1 1 176.15 91.76 30.67 o -10 1 1 266.45 220.57 31.28 o -9 1 1 18.52 10.66 11.56 o -8 1 1 34.46 45.43 9.46 o -7 1 1 103.21 146.22 9.93 o -6 1 1 411.72 332.14 10.84 o -5 1 1 857.55 860.33 14.62 o -4 1 1 4941.17 5023.16 45.33 o -3 1 1 47.77 62.20 5.01 o -2 1 1 110.36 145.70 5.42 o -1 1 1 125.95 111.11 4.60 o 1 1 1 389.27 362.28 7.62 o 2 1 1 2644.26 2827.11 25.18 o 3 1 1 524.46 668.22 10.95 o 4 1 1 1785.74 1751.48 18.76 o 5 1 1 0.21 5.86 4.00 o 6 1 1 2.52 11.51 4.35 o 7 1 1 628.70 570.82 16.59 o 8 1 1 45.76 50.94 11.07 o 9 1 1 3.17 9.92 14.97 o 10 1 1 655.20 747.63 42.24 o 11 1 1 4.54 28.55 19.99 o 12 1 1 14.66 34.76 23.30 o 13 1 1 215.73 299.00 39.06 o -13 2 1 66.86 70.54 27.68 o -12 2 1 337.49 431.17 41.36 o -11 2 1 31.56 14.42 17.84 o -10 2 1 10.52 5.01 12.12 o -9 2 1 0.74 4.49 10.77 o -8 2 1 322.42 298.13 23.34 o -7 2 1 240.16 237.73 12.72 o -6 2 1 1997.52 2179.93 24.56 o -5 2 1 1868.16 2024.93 26.33 o -4 2 1 1463.99 1598.02 22.41 o -3 2 1 894.20 962.50 14.85 o -2 2 1 58631.16 60525.46 547.50 o -1 2 1 2043.47 2204.13 24.65 o 0 2 1 2464.54 2618.50 27.13 o 1 2 1 395.30 347.15 7.62 o 2 2 1 1571.57 1639.61 31.91 o 3 2 1 19.88 19.99 3.69 o 4 2 1 25.25 43.37 4.36 o 5 2 1 1724.05 1843.18 20.83 o 6 2 1 911.46 878.27 16.31 o 7 2 1 95.37 75.01 7.76 o 8 2 1 23.53 10.76 9.26 o 9 2 1 10.61 1.77 9.72 o 10 2 1 24.44 16.21 16.92 o 11 2 1 225.28 253.32 48.87 o 12 2 1 139.10 67.53 31.36 o 13 2 1 350.17 293.69 46.05 o -13 3 1 2190.94 1982.13 193.12 o -12 3 1 957.93 890.30 58.79 o -11 3 1 20.92 5.35 17.86 o -10 3 1 192.60 184.88 25.47 o -9 3 1 999.42 1071.87 33.65 o -8 3 1 1897.17 1814.77 41.08 o -7 3 1 500.34 523.52 16.32 o -6 3 1 5706.19 5710.65 56.43 o -5 3 1 355.10 522.76 12.91 o -4 3 1 1641.75 1834.79 24.23 o -3 3 1 1097.71 1210.76 16.76 o -2 3 1 1004.62 1192.43 15.94 o -1 3 1 1666.14 1617.53 19.93 o 0 3 1 1006.28 1015.41 14.51 o 1 3 1 4314.39 4557.90 40.49 o 2 3 1 13417.63 14209.13 122.26 o 3 3 1 46.39 76.57 4.82 o 4 3 1 5094.64 5017.31 43.43 o 5 3 1 15083.08 15058.92 110.56 o 6 3 1 11605.65 11649.34 88.68 o 7 3 1 2304.71 2383.38 36.41 o 8 3 1 39.91 22.90 10.17 o 9 3 1 0.17 28.65 11.01 o 10 3 1 2.72 -0.89 18.98 o 11 3 1 1360.35 1467.84 85.56 o 12 3 1 796.00 724.08 53.81 o 13 3 1 1514.49 1528.84 82.06 o -13 4 1 57.74 76.27 30.06 o -12 4 1 879.32 854.38 56.72 o -11 4 1 1319.92 1224.44 49.08 o -10 4 1 552.67 616.80 30.79 o -9 4 1 0.50 -0.86 11.27 o -8 4 1 1.67 -3.29 8.88 o -7 4 1 33.98 44.43 8.05 o -6 4 1 1767.97 1636.87 26.47 o -5 4 1 4402.98 4598.84 48.20 o -4 4 1 1342.33 1343.44 19.97 o -3 4 1 10757.24 11444.99 116.14 o -2 4 1 15429.41 15810.68 115.55 o -1 4 1 3777.45 3977.92 41.16 o 0 4 1 18603.38 19305.74 169.70 o 1 4 1 21599.60 21804.60 161.82 o 2 4 1 8097.98 7955.02 86.61 o 3 4 1 52.70 101.15 6.96 o 4 4 1 95.12 138.79 6.70 o 5 4 1 708.30 597.66 12.76 o 6 4 1 6507.14 6348.00 59.54 o 7 4 1 4857.56 5004.41 58.64 o 8 4 1 51.89 42.56 10.69 o 9 4 1 113.49 113.85 15.65 o 10 4 1 29.71 18.32 12.88 o 11 4 1 1231.41 1060.51 60.78 o 12 4 1 1256.66 1105.48 67.11 o 13 4 1 541.72 618.08 63.71 o -13 5 1 1210.73 1211.75 80.31 o -12 5 1 1407.88 1390.71 127.41 o -11 5 1 1044.90 1169.21 40.20 o -10 5 1 332.17 364.29 26.18 o -9 5 1 720.65 715.45 30.82 o -8 5 1 95.68 93.55 14.18 o -7 5 1 1401.40 1363.35 29.03 o -6 5 1 6166.46 6215.01 63.20 o -5 5 1 9783.72 9579.07 80.52 o -4 5 1 4620.99 4163.84 41.30 o -3 5 1 2589.82 2505.91 30.60 o -2 5 1 2887.16 2973.98 28.65 o -1 5 1 4339.13 4625.00 43.92 o 0 5 1 11155.86 11757.77 108.27 o 1 5 1 2879.39 2971.85 27.04 o 2 5 1 420.00 428.24 8.97 o 3 5 1 757.69 951.44 15.20 o 4 5 1 5440.42 5676.27 58.60 o 5 5 1 5613.33 5932.43 56.94 o 6 5 1 3814.20 4075.10 51.60 o 7 5 1 160.59 156.52 12.37 o 8 5 1 2118.47 2197.98 42.09 o 9 5 1 597.89 624.52 27.21 o 10 5 1 1304.08 1295.83 47.83 o 11 5 1 96.76 63.28 22.08 o 12 5 1 3119.13 3226.66 110.57 o 13 5 1 2178.55 2123.55 93.53 o -13 6 1 23.03 28.79 26.43 o -12 6 1 377.85 470.71 56.63 o -11 6 1 4041.77 4153.83 78.66 o -10 6 1 1802.37 1645.39 44.88 o -9 6 1 425.50 503.79 31.37 o -8 6 1 1883.28 1883.59 42.25 o -7 6 1 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