#------------------------------------------------------------------------------ #$Date: 2016-04-02 23:51:37 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180922 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/02/2200276.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_2200276_Fobs loop_ _publ_author_name 'Batsanov, Andrei S.' 'Howard, Judith A. K.' 'Robertson, Graham S.' 'Kilner, Melvin' _publ_section_title ; trans-Diiodobis(triphenylphosphine)palladium(II) bis(tetrahydrofuran) solvate ; _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m233 _journal_page_last m234 _journal_volume 57 _journal_year 2001 _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 90.350 _cell_angle_gamma 90.000 _cell_length_a 12.0110 _cell_length_b 20.2340 _cell_length_c 8.6250 _exptl_crystal_F_000 1016.00 _reflns_d_resolution_high 0.7696 _cod_data_source_file bt6043Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 97srv098 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 341.98 _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 1 0 0 57092.32 55683.43 989.14 o 2 0 0 10348.95 9828.78 321.52 o 3 0 0 12255.13 11995.56 224.38 o 4 0 0 5400.30 5561.94 167.34 o 5 0 0 4635.15 4768.51 103.18 o 6 0 0 2732.43 2733.24 69.08 o 7 0 0 2055.91 2082.80 61.30 o 8 0 0 9755.65 9627.85 342.70 o 9 0 0 20233.00 20448.55 591.83 o 10 0 0 9205.07 9317.80 320.15 o 11 0 0 11806.76 12716.22 419.04 o 12 0 0 4668.63 5210.96 238.30 o 13 0 0 266.79 426.13 96.92 o 14 0 0 78.41 180.59 90.46 o 15 0 0 280.20 93.37 106.94 o 1 1 0 637.75 622.84 13.03 o 2 1 0 123.25 137.38 14.66 o 3 1 0 13619.25 13626.06 191.10 o 4 1 0 660.76 650.80 17.35 o 5 1 0 2662.51 2624.74 82.77 o 6 1 0 3316.52 3441.20 57.92 o 7 1 0 3998.80 3730.14 96.97 o 8 1 0 2675.26 2353.54 47.44 o 9 1 0 1863.87 1602.42 86.94 o 10 1 0 0.61 -52.58 35.05 o 11 1 0 718.84 728.08 67.92 o 12 1 0 2632.41 2631.16 165.00 o 13 1 0 1590.91 1622.84 153.33 o 14 1 0 502.66 618.77 191.59 o 15 1 0 1.61 37.74 274.44 o 0 2 0 13046.36 14256.17 341.09 o 1 2 0 13783.37 14457.27 185.75 o 2 2 0 3958.25 3904.75 61.52 o 3 2 0 686.76 600.35 23.42 o 4 2 0 2673.77 2927.31 47.91 o 5 2 0 1677.84 1762.52 34.80 o 6 2 0 3763.50 3621.24 61.32 o 7 2 0 6513.36 6041.04 116.98 o 8 2 0 4047.06 3746.68 94.90 o 9 2 0 2474.08 2305.51 125.10 o 10 2 0 1051.56 1124.59 72.18 o 11 2 0 1461.11 1625.55 189.53 o 12 2 0 1576.48 1710.56 170.79 o 13 2 0 443.33 391.91 69.15 o 14 2 0 1072.33 1195.80 109.83 o 15 2 0 409.64 428.75 87.84 o 1 3 0 15.29 32.67 14.55 o 2 3 0 5176.45 5496.12 154.50 o 3 3 0 42507.88 43451.66 907.06 o 4 3 0 14205.77 13757.63 165.05 o 5 3 0 511.20 476.31 21.98 o 6 3 0 2260.69 2181.14 64.77 o 7 3 0 8191.23 8138.32 121.55 o 8 3 0 10388.95 10300.84 349.08 o 9 3 0 5869.72 5758.64 279.84 o 10 3 0 91.54 -7.21 225.82 o 11 3 0 1290.98 1145.42 135.07 o 12 3 0 4543.38 4703.50 160.81 o 13 3 0 2419.30 2504.75 117.91 o 14 3 0 560.25 460.72 239.41 o 15 3 0 58.58 -33.19 71.20 o 0 4 0 8307.78 8925.91 214.99 o 1 4 0 21351.04 22722.79 353.59 o 2 4 0 315.05 270.25 26.53 o 3 4 0 21620.57 22003.46 352.23 o 4 4 0 25416.11 24828.46 332.29 o 5 4 0 37781.50 36540.68 499.06 o 6 4 0 23798.78 23096.98 537.25 o 7 4 0 8786.94 8998.35 142.58 o 8 4 0 1034.31 956.22 47.79 o 9 4 0 1191.42 1329.06 54.26 o 10 4 0 6223.25 6390.39 175.31 o 11 4 0 138.50 31.40 57.34 o 12 4 0 191.49 7.24 81.25 o 13 4 0 729.51 738.79 75.53 o 14 4 0 4704.12 4935.73 171.10 o 15 4 0 5125.42 5223.87 435.83 o 1 5 0 10.38 81.16 11.50 o 2 5 0 24835.84 25426.66 324.73 o 3 5 0 3207.03 3256.73 70.38 o 4 5 0 1903.94 1861.30 43.22 o 5 5 0 290.61 257.40 19.75 o 6 5 0 1640.75 1504.47 35.75 o 7 5 0 1171.82 1178.30 27.26 o 8 5 0 283.64 256.69 39.46 o 9 5 0 3.64 113.15 89.81 o 10 5 0 92.76 96.45 50.18 o 11 5 0 356.78 207.21 51.84 o 12 5 0 12.18 134.23 67.36 o 13 5 0 261.23 32.08 104.19 o 14 5 0 160.13 88.01 65.49 o 15 5 0 324.73 548.60 97.00 o 0 6 0 924.78 1027.44 70.47 o 1 6 0 3136.18 3651.38 82.66 o 2 6 0 182.05 205.04 16.00 o 3 6 0 35026.29 36474.47 421.97 o 4 6 0 15934.89 15673.82 239.78 o 5 6 0 8427.33 8458.54 158.73 o 6 6 0 10177.78 10030.28 181.61 o 7 6 0 3646.44 3384.37 108.70 o 8 6 0 1745.68 1829.65 104.78 o 9 6 0 108.13 96.07 49.39 o 10 6 0 87.87 36.38 88.68 o 11 6 0 467.87 619.82 93.37 o 12 6 0 540.65 601.71 117.28 o 13 6 0 417.88 597.05 77.68 o 14 6 0 819.54 719.70 104.52 o 15 6 0 1902.31 1766.83 170.30 o 1 7 0 13301.26 13663.74 466.94 o 2 7 0 24491.13 25145.25 367.58 o 3 7 0 16394.98 16053.44 281.49 o 4 7 0 13538.85 13773.81 143.36 o 5 7 0 556.65 588.19 28.25 o 6 7 0 6758.87 7059.60 84.83 o 7 7 0 13649.99 13501.01 157.20 o 8 7 0 5713.20 5793.16 181.59 o 9 7 0 405.37 414.21 49.80 o 10 7 0 107.05 96.70 58.31 o 11 7 0 1016.48 1200.92 210.03 o 12 7 0 2611.27 2601.29 493.22 o 13 7 0 2917.22 2975.79 128.56 o 14 7 0 635.00 859.49 116.15 o 15 7 0 1.42 277.52 85.61 o 0 8 0 33391.92 36037.79 977.07 o 1 8 0 26732.74 27262.10 554.59 o 2 8 0 2067.07 2051.45 51.47 o 3 8 0 4696.59 4883.13 78.93 o 4 8 0 813.41 789.89 82.34 o 5 8 0 2577.50 2586.93 53.70 o 6 8 0 4251.53 4325.00 56.08 o 7 8 0 1095.98 1072.41 48.29 o 8 8 0 2190.55 2127.47 57.40 o 9 8 0 7986.28 7890.08 138.12 o 10 8 0 13612.34 14197.36 609.83 o 11 8 0 8986.24 8897.21 538.64 o 12 8 0 2804.81 2881.05 309.64 o 13 8 0 16.45 43.74 62.90 o 14 8 0 453.69 556.93 343.43 o 1 9 0 1453.30 1592.47 42.66 o 2 9 0 206.34 251.63 22.04 o 3 9 0 5821.21 6100.45 109.47 o 4 9 0 50.70 51.67 23.53 o 5 9 0 2200.07 2348.96 87.05 o 6 9 0 426.24 416.68 39.19 o 7 9 0 42.80 89.30 19.35 o 8 9 0 51.84 56.74 24.03 o 9 9 0 111.98 133.35 52.06 o 10 9 0 107.30 219.72 53.16 o 11 9 0 2.59 -46.06 54.27 o 12 9 0 70.32 -103.94 69.30 o 13 9 0 33.84 -109.27 72.85 o 14 9 0 43.60 -199.41 132.94 o 0 10 0 29066.12 31084.51 825.56 o 1 10 0 32066.14 33358.99 654.11 o 2 10 0 11538.94 11146.78 186.98 o 3 10 0 3503.23 3324.53 52.39 o 4 10 0 8.16 53.39 21.07 o 5 10 0 584.36 513.67 30.13 o 6 10 0 176.40 212.76 18.73 o 7 10 0 764.74 687.73 43.77 o 8 10 0 4607.87 4532.76 164.16 o 9 10 0 9259.27 9300.80 204.02 o 10 10 0 10567.98 10770.87 261.61 o 11 10 0 9904.05 10069.21 559.25 o 12 10 0 1811.29 2138.94 343.19 o 13 10 0 21.13 268.46 99.50 o 14 10 0 50.73 52.78 75.44 o 1 11 0 5218.71 5099.76 177.98 o 2 11 0 19379.54 18707.25 299.56 o 3 11 0 20542.42 19623.76 698.47 o 4 11 0 6025.17 6009.78 82.78 o 5 11 0 1266.09 1196.18 123.79 o 6 11 0 6336.18 6499.36 125.41 o 7 11 0 4421.92 4387.09 119.07 o 8 11 0 4566.07 4613.70 95.15 o 9 11 0 240.06 214.96 38.38 o 10 11 0 194.43 144.25 94.01 o 11 11 0 617.66 466.31 66.25 o 12 11 0 1440.42 1462.25 96.01 o 13 11 0 2260.62 2468.13 128.14 o 14 11 0 1296.58 1390.56 112.33 o 0 12 0 1170.80 1164.71 70.77 o 1 12 0 22.60 30.35 56.21 o 2 12 0 64.52 71.47 38.67 o 3 12 0 10252.10 10289.36 198.50 o 4 12 0 10030.23 9790.93 228.39 o 5 12 0 9035.17 8720.83 124.24 o 6 12 0 13016.00 12688.22 290.94 o 7 12 0 4778.59 4716.00 91.36 o 8 12 0 2051.70 1852.76 134.33 o 9 12 0 6.77 -5.06 91.96 o 10 12 0 8.22 122.20 107.09 o 11 12 0 1.95 -204.02 220.32 o 12 12 0 190.43 5.27 71.56 o 13 12 0 637.41 676.45 281.41 o 1 13 0 633.14 653.51 43.86 o 2 13 0 3096.98 2996.32 433.42 o 3 13 0 1638.18 1508.90 103.43 o 4 13 0 599.76 631.48 32.00 o 5 13 0 2534.13 2632.91 66.23 o 6 13 0 174.12 142.53 49.55 o 7 13 0 214.17 208.28 54.19 o 8 13 0 98.42 -3.20 31.93 o 9 13 0 42.62 48.09 35.79 o 10 13 0 2.38 -15.96 53.47 o 11 13 0 4.69 -51.14 54.12 o 12 13 0 205.09 118.79 73.19 o 13 13 0 12.87 -107.55 71.70 o 0 14 0 1976.23 2225.72 109.57 o 1 14 0 1718.94 1714.74 134.61 o 2 14 0 44.46 147.73 52.50 o 3 14 0 5095.67 5234.86 188.26 o 4 14 0 16129.24 16093.45 444.77 o 5 14 0 13394.29 14100.90 358.10 o 6 14 0 13324.50 13248.77 293.44 o 7 14 0 8898.99 8640.56 147.24 o 8 14 0 256.51 253.23 54.08 o 9 14 0 1470.86 1382.45 70.25 o 10 14 0 2737.18 2860.48 128.13 o 11 14 0 1082.42 1050.04 132.64 o 12 14 0 145.04 437.17 74.04 o 13 14 0 1787.36 1820.32 154.46 o 1 15 0 1301.11 1527.00 79.66 o 2 15 0 7654.11 7989.85 188.76 o 3 15 0 5819.27 6265.90 363.61 o 4 15 0 4798.33 5001.83 270.68 o 5 15 0 2824.17 3078.46 84.90 o 6 15 0 2355.87 2118.85 62.98 o 7 15 0 4274.38 4298.77 134.56 o 8 15 0 1679.10 1640.16 112.76 o 9 15 0 1932.89 2132.30 139.69 o 10 15 0 32.37 -31.46 56.45 o 11 15 0 546.73 647.38 96.28 o 12 15 0 2341.18 2163.69 122.97 o 0 16 0 9365.51 9841.28 323.11 o 1 16 0 8766.70 8751.40 275.80 o 2 16 0 3274.70 3156.40 194.62 o 3 16 0 208.88 243.76 43.59 o 4 16 0 151.40 157.14 31.02 o 5 16 0 355.81 466.95 86.38 o 6 16 0 1897.32 1863.03 128.03 o 7 16 0 1316.63 1387.20 135.19 o 8 16 0 3558.15 3547.59 104.12 o 9 16 0 2300.59 2229.24 86.78 o 10 16 0 1007.41 979.95 65.76 o 11 16 0 1209.44 1306.71 110.71 o 12 16 0 904.16 959.11 103.55 o 1 17 0 2809.03 3098.76 105.12 o 2 17 0 1541.88 1579.38 87.25 o 3 17 0 2815.19 2735.88 227.73 o 4 17 0 377.54 518.23 67.54 o 5 17 0 96.23 112.09 35.79 o 6 17 0 2458.93 2124.96 187.21 o 7 17 0 2836.65 2787.33 111.73 o 8 17 0 314.79 516.56 129.60 o 9 17 0 32.61 140.45 53.97 o 10 17 0 2.60 -109.27 72.85 o 11 17 0 97.88 290.73 94.33 o 0 18 0 28315.06 28093.49 794.53 o 1 18 0 16952.67 17907.08 379.73 o 2 18 0 4333.50 4086.09 126.07 o 3 18 0 525.93 412.41 128.91 o 4 18 0 1913.09 2015.62 106.12 o 5 18 0 2469.80 2260.80 77.39 o 6 18 0 1453.06 1461.65 191.42 o 7 18 0 344.88 346.88 62.48 o 8 18 0 963.28 1197.94 132.15 o 9 18 0 5561.19 5410.47 144.16 o 10 18 0 5624.23 5518.98 180.87 o 11 18 0 3001.84 3090.80 630.41 o 1 19 0 443.69 580.56 131.01 o 2 19 0 649.12 629.17 59.49 o 3 19 0 2771.56 2714.04 102.89 o 4 19 0 2901.86 2821.30 210.45 o 5 19 0 71.28 116.92 45.24 o 6 19 0 85.55 53.73 39.05 o 7 19 0 1260.45 1207.98 83.12 o 8 19 0 3047.02 2560.48 118.43 o 9 19 0 766.31 758.20 83.04 o 10 19 0 0.65 41.92 61.05 o 0 20 0 1600.48 2050.10 127.32 o 1 20 0 616.26 542.11 75.77 o 2 20 0 1001.18 873.47 88.21 o 3 20 0 720.41 759.28 66.03 o 4 20 0 762.02 708.92 54.51 o 5 20 0 1013.37 952.19 59.25 o 6 20 0 1097.09 1203.28 115.00 o 7 20 0 1617.51 1370.98 97.59 o 8 20 0 352.75 528.11 80.37 o 9 20 0 903.03 706.75 129.89 o 10 20 0 873.17 1151.90 112.61 o 1 21 0 147.06 172.77 53.20 o 2 21 0 1226.94 1422.81 88.40 o 3 21 0 5279.86 5177.81 160.57 o 4 21 0 2372.82 2374.91 91.16 o 5 21 0 15.18 36.47 45.16 o 6 21 0 261.27 146.79 50.44 o 7 21 0 1871.61 1758.64 138.47 o 8 21 0 3373.65 3054.63 161.61 o 9 21 0 1030.39 1151.63 345.73 o 0 22 0 3058.26 3520.95 180.04 o 1 22 0 1341.62 1421.38 95.00 o 2 22 0 717.20 836.36 74.14 o 3 22 0 4231.62 4141.88 152.11 o 4 22 0 7491.26 7724.69 177.03 o 5 22 0 9901.23 9742.90 271.68 o 6 22 0 5787.22 5963.15 194.70 o 7 22 0 2315.50 2082.28 517.24 o 8 22 0 166.72 119.37 80.41 o 1 23 0 1028.97 991.50 361.24 o 2 23 0 1392.48 1241.76 96.29 o 3 23 0 848.77 965.31 164.14 o 4 23 0 538.81 667.10 139.72 o 5 23 0 57.44 106.68 84.77 o 6 23 0 539.58 384.36 145.55 o 7 23 0 851.41 899.26 137.80 o 0 24 0 1013.52 577.07 108.24 o 1 24 0 42.26 215.09 176.07 o 2 24 0 2158.81 2287.13 110.03 o 3 24 0 1920.50 1905.10 192.00 o 4 24 0 3992.46 3946.64 151.46 o 5 24 0 2888.00 2524.09 96.89 o 6 24 0 1080.53 1350.58 395.97 o 1 25 0 330.23 500.76 73.90 o 2 25 0 3149.18 3006.92 128.32 o 3 25 0 2216.10 2373.28 112.52 o 4 25 0 1484.34 1345.80 84.83 o 0 26 0 5900.37 5329.78 260.62 o 1 26 0 4122.16 4281.60 162.93 o 2 26 0 2114.89 2062.70 389.89 o -15 1 1 248.28 107.66 78.19 o -14 1 1 32.89 135.47 63.41 o -13 1 1 400.46 349.01 83.03 o -12 1 1 994.97 1008.53 80.10 o -11 1 1 4380.67 4478.63 143.24 o -10 1 1 6978.64 6679.85 264.83 o -9 1 1 9644.41 9502.58 181.25 o -8 1 1 6081.91 5830.30 97.32 o -7 1 1 4124.71 3986.21 70.56 o -6 1 1 2256.50 2303.52 62.95 o -5 1 1 2859.08 3205.62 75.16 o -4 1 1 11849.82 11926.73 347.89 o -3 1 1 12831.65 13285.50 247.26 o -2 1 1 611.38 627.99 80.62 o -1 1 1 11715.44 11659.64 243.88 o 0 1 1 60553.66 64109.69 1011.74 o 1 1 1 62769.62 63751.96 794.41 o 2 1 1 17767.73 16750.18 248.46 o 3 1 1 5654.40 5501.62 89.69 o 4 1 1 1481.41 1479.10 86.27 o 5 1 1 2578.22 2358.19 76.15 o 6 1 1 3033.24 2922.28 86.96 o 7 1 1 172.79 179.19 28.96 o 8 1 1 2533.45 2460.48 124.95 o 9 1 1 9680.10 9715.80 372.70 o 10 1 1 8109.34 8497.74 241.43 o 11 1 1 2773.27 2714.94 85.01 o 12 1 1 4854.66 5102.45 127.43 o 13 1 1 1699.87 1657.69 220.71 o 14 1 1 479.30 465.42 76.53 o 15 1 1 96.90 -73.63 203.37 o -15 2 1 274.11 420.18 146.84 o -14 2 1 99.99 257.39 79.42 o -13 2 1 2167.83 1989.62 109.64 o -12 2 1 6127.94 5948.13 177.60 o -11 2 1 3506.64 3783.59 185.73 o -10 2 1 76.14 62.24 75.92 o -9 2 1 1676.79 1657.05 122.93 o -8 2 1 11780.33 11333.09 187.47 o -7 2 1 28454.44 27877.64 372.63 o -6 2 1 9259.66 9230.16 186.50 o -5 2 1 310.28 336.92 17.19 o -4 2 1 4160.54 4511.56 70.83 o -3 2 1 21987.17 21835.76 285.50 o -2 2 1 20953.98 20591.89 482.65 o -1 2 1 549.63 566.21 11.53 o 0 2 1 363.91 382.46 10.33 o 1 2 1 1003.50 1105.69 48.44 o 2 2 1 27188.55 27157.79 401.99 o 3 2 1 28911.48 27699.65 702.96 o 4 2 1 13713.04 13366.84 274.26 o 5 2 1 1969.62 1782.68 61.23 o 6 2 1 1735.35 1735.73 67.42 o 7 2 1 6165.31 6081.77 229.32 o 8 2 1 11388.44 11231.82 280.04 o 9 2 1 9561.59 9671.54 180.59 o 10 2 1 1598.28 1614.65 66.40 o 11 2 1 120.77 91.59 63.01 o 12 2 1 3611.47 3871.18 209.81 o 13 2 1 6083.50 6299.38 195.50 o 14 2 1 1204.92 1461.64 285.64 o 15 2 1 144.84 451.79 353.11 o -15 3 1 2452.71 2234.54 273.90 o -14 3 1 3437.65 3608.59 288.98 o -13 3 1 2222.56 2570.36 211.68 o -12 3 1 1070.32 919.08 207.44 o -11 3 1 614.93 618.19 117.45 o -10 3 1 108.59 41.22 41.99 o -9 3 1 445.83 390.89 34.96 o -8 3 1 257.90 329.09 30.31 o -7 3 1 6005.43 5962.20 196.38 o -6 3 1 14924.75 14762.32 205.79 o -5 3 1 11764.65 11399.72 170.16 o -4 3 1 37087.82 36928.11 477.92 o -3 3 1 26055.21 25745.10 339.67 o -2 3 1 50574.70 54274.01 1066.72 o -1 3 1 2492.88 2917.02 117.30 o 0 3 1 23.66 30.51 13.57 o 1 3 1 37384.11 38754.20 945.16 o 2 3 1 3461.46 3877.59 61.02 o 3 3 1 2191.05 2105.36 76.70 o 4 3 1 11661.52 11343.32 396.55 o 5 3 1 23578.10 23208.94 523.50 o 6 3 1 16027.96 15775.26 218.32 o 7 3 1 13270.36 12901.30 271.88 o 8 3 1 5988.98 5898.38 129.65 o 9 3 1 1572.67 1626.54 60.94 o 10 3 1 142.43 112.18 35.35 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