#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/89/2208948.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_2208948_Fobs loop_ _publ_author_name 'Theissmann, Thomas' 'Bolte, Michael' _publ_section_title ; The twinned crystal structure of diiodobis(triphenylphosphine)palladium(II) dichloromethane disolvate at 173K ; _journal_coeditor_code LH2044 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1056 _journal_page_last m1058 _journal_volume 62 _journal_year 2006 _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 95.364 _cell_angle_gamma 90.000 _cell_length_a 11.8422 _cell_length_b 20.3802 _cell_length_c 8.2420 _exptl_crystal_F_000 1024.00 _reflns_d_resolution_high 0.7955 _[local]_cod_data_source_file lh2044Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' mr12 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 309.95 _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 5443.03 5850.11 56.04 o 3 0 0 7411.98 9194.92 62.32 o 4 0 0 10770.24 11547.08 101.57 o 5 0 0 11189.70 11264.11 57.95 o 6 0 0 64.25 83.42 8.36 o 7 0 0 13564.90 13839.06 169.30 o 8 0 0 10709.98 11289.66 63.44 o 9 0 0 31210.86 31574.93 162.70 o 10 0 0 4066.41 4111.64 53.09 o 11 0 0 41.66 49.75 10.51 o 12 0 0 9.73 17.59 10.43 o 13 0 0 176.39 166.99 14.65 o 14 0 0 40.42 65.11 15.44 o 1 1 0 2795.89 2488.91 27.78 o 2 1 0 259.00 184.90 5.17 o 3 1 0 11095.81 11874.46 53.65 o 4 1 0 2359.06 2577.18 19.42 o 5 1 0 2.70 41.15 5.01 o 6 1 0 14797.81 15867.66 80.31 o 7 1 0 58.13 76.65 6.92 o 8 1 0 898.77 943.30 10.83 o 9 1 0 397.60 430.94 8.52 o 10 1 0 3266.55 3294.90 26.51 o 11 1 0 1822.93 1791.88 16.87 o 12 1 0 931.38 925.87 11.54 o 13 1 0 161.24 159.27 9.31 o 14 1 0 18.67 36.22 9.79 o 0 2 0 13594.90 13115.21 179.49 o 1 2 0 14662.59 14102.84 73.23 o 2 2 0 3921.53 3818.89 29.05 o 3 2 0 648.38 776.54 9.79 o 4 2 0 1063.45 1396.12 13.37 o 5 2 0 6610.04 7087.36 43.22 o 6 2 0 1187.58 1252.45 13.29 o 7 2 0 6199.25 7173.80 44.26 o 8 2 0 12735.15 13472.84 62.09 o 9 2 0 4989.91 5209.04 31.20 o 10 2 0 529.77 623.40 9.79 o 11 2 0 622.78 681.67 11.70 o 12 2 0 1877.38 1812.41 17.75 o 13 2 0 89.95 99.89 9.23 o 14 2 0 1287.63 1107.19 16.08 o 1 3 0 48.83 33.75 3.10 o 2 3 0 9325.07 8546.68 55.00 o 3 3 0 53272.84 52035.00 234.25 o 4 3 0 56.06 64.95 5.17 o 5 3 0 14.88 58.26 5.65 o 6 3 0 4147.14 4481.45 26.27 o 7 3 0 11390.62 12081.73 46.33 o 8 3 0 2957.72 2920.56 20.46 o 9 3 0 5.99 19.98 6.53 o 10 3 0 1192.43 1223.48 15.28 o 11 3 0 2537.36 2615.46 16.56 o 12 3 0 4885.05 4801.98 47.20 o 13 3 0 274.41 245.64 10.59 o 14 3 0 491.88 419.71 12.18 o 0 4 0 11025.40 10750.47 132.85 o 1 4 0 7613.37 7743.40 58.66 o 2 4 0 195.92 246.67 5.73 o 3 4 0 57175.86 56005.43 235.92 o 4 4 0 35639.93 35810.03 164.69 o 5 4 0 22158.56 22925.49 86.20 o 6 4 0 19680.41 20892.83 93.29 o 7 4 0 1233.22 1476.60 13.85 o 8 4 0 380.22 359.94 7.72 o 9 4 0 1844.80 1853.41 13.69 o 10 4 0 202.58 239.82 8.76 o 11 4 0 105.77 124.89 7.64 o 12 4 0 5458.68 5314.66 33.91 o 13 4 0 3981.48 3587.74 31.12 o 14 4 0 2088.74 1833.59 19.10 o 1 5 0 465.60 709.68 10.98 o 2 5 0 21297.24 22172.27 109.21 o 3 5 0 7484.42 7644.77 38.84 o 4 5 0 2641.89 2918.89 21.97 o 5 5 0 166.34 280.58 7.00 o 6 5 0 2509.52 2808.41 20.70 o 7 5 0 1025.61 1094.06 11.78 o 8 5 0 16.25 23.56 6.45 o 9 5 0 2788.35 3024.19 19.26 o 10 5 0 165.71 153.30 7.24 o 11 5 0 10.75 29.45 7.24 o 12 5 0 20.75 52.22 8.91 o 13 5 0 427.96 390.18 10.67 o 14 5 0 49.37 43.78 10.19 o 0 6 0 1521.78 2030.67 35.34 o 1 6 0 9140.77 9580.01 78.40 o 2 6 0 1353.61 1383.87 14.33 o 3 6 0 25190.82 26059.76 98.78 o 4 6 0 23831.07 24046.21 84.37 o 5 6 0 16502.62 16776.73 72.59 o 6 6 0 3007.56 3138.49 22.53 o 7 6 0 17.01 36.22 6.37 o 8 6 0 21.21 31.12 6.29 o 9 6 0 72.47 106.34 7.32 o 10 6 0 189.42 168.59 7.64 o 11 6 0 3395.22 3342.90 21.49 o 12 6 0 4205.17 3914.16 27.46 o 13 6 0 1646.56 1606.82 22.37 o 14 6 0 378.72 358.42 11.30 o 1 7 0 16806.82 18265.67 108.41 o 2 7 0 28626.13 29192.29 179.97 o 3 7 0 10235.37 10240.58 49.19 o 4 7 0 6338.05 6775.74 34.47 o 5 7 0 6946.50 7330.21 38.52 o 6 7 0 16898.77 17485.86 70.12 o 7 7 0 17474.15 18020.75 75.30 o 8 7 0 1533.85 1766.09 20.77 o 9 7 0 1121.15 1189.57 12.10 o 10 7 0 1719.64 1779.78 15.36 o 11 7 0 4949.52 4842.66 32.71 o 12 7 0 1249.52 1150.41 16.16 o 13 7 0 81.00 91.54 10.11 o 14 7 0 163.47 159.11 11.30 o 0 8 0 32548.36 32671.61 574.05 o 1 8 0 19233.12 20287.18 207.51 o 2 8 0 975.19 941.55 10.67 o 3 8 0 2321.26 2728.01 18.63 o 4 8 0 1642.09 2002.57 15.04 o 5 8 0 1480.36 1537.25 13.21 o 6 8 0 18.01 58.58 7.32 o 7 8 0 393.21 398.38 8.20 o 8 8 0 1943.35 1987.85 14.25 o 9 8 0 9485.04 9803.99 64.31 o 10 8 0 5804.59 5769.88 33.19 o 11 8 0 2410.98 2480.87 24.12 o 12 8 0 503.85 512.76 11.54 o 13 8 0 2.13 14.33 9.63 o 1 9 0 193.69 212.92 7.80 o 2 9 0 3233.38 3554.78 21.09 o 3 9 0 3932.35 4674.55 24.44 o 4 9 0 392.46 434.36 8.04 o 5 9 0 297.51 394.56 7.16 o 6 9 0 111.78 138.10 6.05 o 7 9 0 519.19 554.07 8.60 o 8 9 0 13.49 24.04 7.56 o 9 9 0 209.11 216.26 8.52 o 10 9 0 22.06 38.92 8.20 o 11 9 0 153.51 137.54 9.15 o 12 9 0 9.01 28.34 10.19 o 13 9 0 339.31 278.19 12.58 o 0 10 0 24388.19 26396.22 186.42 o 1 10 0 42175.26 44796.72 339.72 o 2 10 0 4674.96 5039.34 26.90 o 3 10 0 1493.80 1793.31 12.89 o 4 10 0 1033.54 949.75 10.59 o 5 10 0 288.72 272.94 6.92 o 6 10 0 610.03 711.20 9.87 o 7 10 0 57.07 86.44 7.00 o 8 10 0 14312.23 15199.13 79.68 o 9 10 0 10081.48 10264.06 74.98 o 10 10 0 6980.14 7041.27 74.90 o 11 10 0 2312.45 2240.33 18.63 o 12 10 0 50.38 44.34 9.79 o 13 10 0 208.74 211.65 11.62 o 1 11 0 5143.72 5168.60 34.39 o 2 11 0 19826.56 20976.25 87.64 o 3 11 0 12868.45 13659.81 53.81 o 4 11 0 4340.95 4656.16 24.60 o 5 11 0 9773.52 11089.71 62.88 o 6 11 0 10138.74 10597.01 62.80 o 7 11 0 6145.12 6455.04 42.42 o 8 11 0 445.11 514.51 10.03 o 9 11 0 818.49 787.77 11.46 o 10 11 0 3631.18 3726.95 26.90 o 11 11 0 2684.11 2601.85 21.17 o 12 11 0 710.32 610.27 13.77 o 13 11 0 12.40 15.92 10.90 o 0 12 0 36.74 64.47 9.71 o 1 12 0 13.23 34.07 6.05 o 2 12 0 739.73 873.65 11.30 o 3 12 0 7471.14 7987.12 30.96 o 4 12 0 8220.06 8571.20 35.34 o 5 12 0 3548.89 3819.68 22.53 o 6 12 0 6835.30 7279.59 47.52 o 7 12 0 2585.42 2793.76 18.78 o 8 12 0 1581.59 1694.69 17.91 o 9 12 0 500.26 533.70 10.67 o 10 12 0 240.18 218.97 10.03 o 11 12 0 1214.82 1140.94 14.73 o 12 12 0 1000.19 916.00 15.12 o 1 13 0 2763.44 2996.89 21.81 o 2 13 0 6413.18 6776.93 41.47 o 3 13 0 2538.38 2715.28 19.66 o 4 13 0 1053.35 1070.34 10.67 o 5 13 0 5187.20 5546.69 28.26 o 6 13 0 4529.06 4773.25 23.80 o 7 13 0 217.39 241.26 8.44 o 8 13 0 77.92 95.68 8.36 o 9 13 0 504.67 551.21 10.90 o 10 13 0 1628.61 1589.86 15.28 o 11 13 0 949.69 882.96 14.65 o 12 13 0 2.24 8.68 11.70 o 0 14 0 2710.06 2915.07 28.02 o 1 14 0 1321.00 1321.78 12.97 o 2 14 0 1635.39 1814.48 14.17 o 3 14 0 8354.74 8738.99 43.06 o 4 14 0 18698.90 19471.71 67.10 o 5 14 0 12147.07 12356.58 44.97 o 6 14 0 8274.60 8731.99 32.63 o 7 14 0 2049.96 2084.08 17.03 o 8 14 0 451.34 474.55 9.55 o 9 14 0 873.53 897.69 12.89 o 10 14 0 1069.33 1073.20 13.85 o 11 14 0 153.16 127.75 11.70 o 12 14 0 2242.17 2041.49 23.40 o 1 15 0 1074.43 1160.52 12.89 o 2 15 0 4399.47 4672.64 25.39 o 3 15 0 996.97 1037.30 10.98 o 4 15 0 1466.88 1548.87 13.13 o 5 15 0 104.45 121.54 7.00 o 6 15 0 2347.75 2452.77 16.16 o 7 15 0 3759.02 4050.75 22.45 o 8 15 0 15.66 47.76 8.68 o 9 15 0 1.87 7.80 8.91 o 10 15 0 673.52 727.75 13.05 o 11 15 0 718.22 698.06 13.37 o 0 16 0 3683.89 3854.62 44.81 o 1 16 0 4228.48 4449.21 28.58 o 2 16 0 1308.74 1356.72 12.97 o 3 16 0 919.59 1008.65 11.86 o 4 16 0 7.39 26.90 7.56 o 5 16 0 1090.20 1237.41 12.26 o 6 16 0 1791.48 1947.89 18.23 o 7 16 0 542.21 584.24 10.27 o 8 16 0 1633.73 1800.63 16.32 o 9 16 0 330.17 334.54 10.67 o 10 16 0 558.65 537.75 11.62 o 11 16 0 312.90 303.18 12.50 o 1 17 0 3952.91 4047.49 23.00 o 2 17 0 4250.88 4357.91 22.84 o 3 17 0 4514.37 4817.82 25.15 o 4 17 0 3.00 16.08 8.04 o 5 17 0 1091.92 1159.24 12.34 o 6 17 0 5347.04 5716.39 32.32 o 7 17 0 5308.66 5224.24 30.33 o 8 17 0 574.22 582.01 11.06 o 9 17 0 236.78 240.22 10.67 o 10 17 0 1183.05 1112.28 15.20 o 0 18 0 19464.13 20424.64 133.64 o 1 18 0 13220.89 13625.90 70.44 o 2 18 0 1928.67 2192.65 15.52 o 3 18 0 759.30 783.07 10.03 o 4 18 0 2673.99 2711.86 18.47 o 5 18 0 1181.08 1169.75 13.13 o 6 18 0 12.36 26.66 8.60 o 7 18 0 2117.53 2118.14 19.34 o 8 18 0 4589.72 4646.45 35.74 o 9 18 0 5132.10 5058.84 38.13 o 10 18 0 2734.58 2627.72 24.67 o 1 19 0 1.55 19.18 7.48 o 2 19 0 34.44 42.11 7.72 o 3 19 0 37.89 62.16 8.12 o 4 19 0 1444.87 1474.69 13.45 o 5 19 0 593.27 541.10 9.55 o 6 19 0 247.91 293.39 10.11 o 7 19 0 125.94 166.04 10.98 o 8 19 0 1013.79 1028.47 15.36 o 9 19 0 338.42 297.05 11.22 o 0 20 0 4495.19 4896.07 36.77 o 1 20 0 2001.81 2120.77 15.52 o 2 20 0 2079.83 2190.90 14.96 o 3 20 0 36.54 38.68 8.52 o 4 20 0 14.83 36.30 8.04 o 5 20 0 222.82 231.39 9.39 o 6 20 0 511.00 490.16 11.54 o 7 20 0 3379.33 2978.74 27.38 o 8 20 0 2157.46 2137.81 22.92 o 9 20 0 2514.22 2260.46 23.64 o 1 21 0 469.68 536.40 10.11 o 2 21 0 1960.86 2006.71 15.92 o 3 21 0 4647.33 4652.26 26.66 o 4 21 0 483.25 493.74 10.03 o 5 21 0 323.64 270.87 9.87 o 6 21 0 1299.61 1235.50 16.32 o 7 21 0 1875.73 1860.73 22.45 o 8 21 0 1284.93 1171.03 21.65 o 0 22 0 610.95 713.74 15.44 o 1 22 0 328.32 322.84 9.47 o 2 22 0 1549.99 1383.31 13.29 o 3 22 0 6119.96 5920.00 34.70 o 4 22 0 4082.10 4131.22 28.34 o 5 22 0 4968.93 4632.76 26.11 o 6 22 0 2432.11 2341.33 22.45 o 7 22 0 341.89 303.10 11.46 o 1 23 0 3.49 20.14 9.95 o 2 23 0 49.69 62.88 9.15 o 3 23 0 28.19 43.62 9.39 o 4 23 0 11.88 17.51 10.43 o 5 23 0 6.47 12.26 11.38 o 6 23 0 5.60 12.89 11.86 o 0 24 0 2896.05 2607.27 26.03 o 1 24 0 66.03 95.75 10.11 o 2 24 0 1471.51 1361.58 16.40 o 3 24 0 2778.20 2590.79 23.64 o 4 24 0 5876.38 5183.81 40.28 o 1 25 0 273.49 288.70 10.98 o 2 25 0 1874.50 1732.34 17.27 o -14 1 1 198.79 179.01 10.51 o -13 1 1 52.66 60.02 9.55 o -12 1 1 2.26 19.82 8.60 o -11 1 1 620.32 724.09 16.87 o -10 1 1 2186.80 2135.26 47.28 o -9 1 1 8341.33 8150.61 75.78 o -8 1 1 10362.01 9975.68 189.52 o -7 1 1 11744.76 11822.56 134.76 o -6 1 1 2739.41 2862.05 31.36 o -5 1 1 406.29 395.04 9.31 o -4 1 1 10730.68 10363.00 71.80 o -3 1 1 4704.44 4582.06 36.22 o -2 1 1 4.59 136.51 133.64 o -1 1 1 9491.79 8307.73 49.43 o 0 1 1 37997.58 30828.63 165.16 o 1 1 1 42095.38 34735.55 124.97 o 2 1 1 8069.94 7451.04 40.83 o 3 1 1 15.46 106.98 117.01 o 4 1 1 2430.72 2491.69 77.77 o 5 1 1 2514.24 2376.83 25.31 o 6 1 1 25.21 1467.84 34.54 o 7 1 1 1596.79 2472.35 187.05 o 8 1 1 10924.46 10516.86 58.82 o 9 1 1 10424.30 10469.34 146.38 o 10 1 1 5823.77 5781.58 54.84 o 11 1 1 41.83 21.81 7.00 o 12 1 1 195.20 175.99 9.07 o 13 1 1 1.87 6.61 8.99 o 14 1 1 3.05 5.89 8.68 o -14 2 1 699.37 700.69 18.86 o -13 2 1 0.94 12.42 9.87 o -12 2 1 2577.26 2587.53 70.28 o -11 2 1 2664.64 2769.88 72.83 o -10 2 1 2741.38 2894.77 74.74 o -9 2 1 75.32 69.65 6.92 o -8 2 1 1493.43 1311.75 21.25 o -7 2 1 16734.76 16505.55 291.24 o -6 2 1 9347.92 8507.92 65.67 o -5 2 1 730.08 527.65 10.67 o -4 2 1 367.41 377.45 7.56 o -3 2 1 11847.11 10789.88 62.32 o -2 2 1 5651.87 4753.59 36.46 o -1 2 1 533.82 374.74 9.23 o 0 2 1 307.23 302.23 7.80 o 1 2 1 2063.09 1845.84 20.46 o 2 2 1 36593.64 32291.14 131.02 o 3 2 1 5593.26 5465.10 37.25 o 4 2 1 1860.54 1813.37 16.48 o 5 2 1 1986.55 2163.59 23.00 o 6 2 1 8602.70 8722.04 90.42 o 7 2 1 6592.24 8337.74 99.65 o 8 2 1 3758.62 3650.78 32.00 o 9 2 1 21.48 28.50 6.92 o 10 2 1 87.22 179.81 126.88 o 11 2 1 2238.26 2227.67 40.36 o 12 2 1 2600.02 2460.09 36.38 o 13 2 1 1065.84 967.26 17.99 o 14 2 1 52.46 42.27 9.07 o -14 3 1 1830.34 1704.56 38.84 o -13 3 1 1668.01 1731.46 32.87 o -12 3 1 995.07 995.67 26.59 o -11 3 1 2294.90 2336.56 57.07 o -10 3 1 127.99 119.08 8.60 o -9 3 1 573.55 597.85 13.53 o -8 3 1 63.34 85.25 8.36 o -7 3 1 1109.53 1180.58 20.70 o -6 3 1 6095.05 5786.04 104.51 o -5 3 1 4219.26 4242.74 48.47 o -4 3 1 31794.78 30488.68 343.70 o -3 3 1 9976.14 9851.51 58.19 o -2 3 1 39354.28 36815.34 145.34 o -1 3 1 582.88 586.15 11.78 o 0 3 1 218.02 271.03 8.20 o 1 3 1 23931.88 22527.82 86.36 o 2 3 1 31.85 1840.75 58.82 o 3 3 1 7194.85 6671.63 44.81 o 4 3 1 2864.03 2850.04 223.03 o 5 3 1 13399.74 13638.32 72.11 o 6 3 1 3863.20 4209.86 27.62 o 7 3 1 2012.11 1923.53 23.40 o 8 3 1 194.46 233.22 7.56 o 9 3 1 338.91 343.70 8.76 o 10 3 1 4.72 4.14 7.32 o 11 3 1 3.90 115.81 88.83 o 12 3 1 1484.02 1483.28 28.26 o 13 3 1 870.40 792.94 17.27 o 14 3 1 1092.42 1093.26 23.40 o -14 4 1 107.73 94.88 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