#------------------------------------------------------------------------------ #$Date: 2016-04-03 00:16:34 +0300 (Sun, 03 Apr 2016) $ #$Revision: 180993 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/73/2207329.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_2207329_Fobs loop_ _publ_author_name 'Wagner, Andreas' 'Hannu-Kuure, Milja S.' 'Oilunkaniemi, Raija' 'Laitinen, Risto S.' _publ_section_title ; Di-\m-furan-2-selenolato-bis[(furan-2-selenolato)(triphenylphosphine)palladium(II)] ; _journal_coeditor_code RZ6122 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m2198 _journal_page_last m2200 _journal_volume 61 _journal_year 2005 _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 110.845 _cell_angle_gamma 90.000 _cell_length_a 13.0455 _cell_length_b 16.3939 _cell_length_c 12.2328 _exptl_crystal_F_000 1288.00 _reflns_d_resolution_high 0.8107 _cod_data_source_file rz6122Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' cauto in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 355.69 _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 3 0 0 13496.14 15162.34 616.90 o 4 0 0 13152.68 13815.26 306.27 o 5 0 0 12788.54 13448.35 334.05 o 6 0 0 691.61 785.02 34.71 o 7 0 0 16679.29 17142.51 456.36 o 8 0 0 42.96 33.08 21.51 o 9 0 0 1665.22 1498.59 89.27 o 10 0 0 791.85 816.56 35.29 o 11 0 0 6552.45 6287.94 165.56 o 12 0 0 28916.31 29323.96 1004.04 o 13 0 0 7044.46 6991.05 249.12 o 14 0 0 465.51 451.07 74.75 o 15 0 0 654.21 470.28 57.80 o 2 1 0 686.12 1053.90 28.18 o 3 1 0 3944.11 4232.86 91.60 o 4 1 0 20886.21 19645.55 433.96 o 5 1 0 3598.63 3392.35 111.28 o 6 1 0 148.31 114.80 15.34 o 7 1 0 1279.89 1197.77 26.94 o 8 1 0 7112.71 6466.39 243.39 o 9 1 0 927.38 905.79 24.03 o 10 1 0 316.21 259.33 21.76 o 11 1 0 505.77 581.39 96.11 o 12 1 0 30.12 28.62 31.99 o 13 1 0 717.93 645.20 28.13 o 14 1 0 6.07 5.80 27.34 o 15 1 0 0.30 78.98 54.47 o 2 2 0 14080.40 13977.74 232.75 o 3 2 0 34252.48 31399.25 528.12 o 4 2 0 19064.04 18212.53 310.61 o 5 2 0 7959.30 8040.85 152.26 o 6 2 0 369.06 475.56 71.29 o 7 2 0 4895.40 4616.70 79.63 o 8 2 0 5620.40 5495.99 154.35 o 9 2 0 12.47 35.62 19.35 o 10 2 0 9.01 0.74 19.28 o 11 2 0 4342.15 4095.24 113.51 o 12 2 0 15564.17 16164.52 423.23 o 13 2 0 3841.98 3970.15 112.43 o 14 2 0 64.27 37.58 83.84 o 1 3 0 20103.46 19705.69 417.53 o 2 3 0 21652.46 22046.31 449.38 o 3 3 0 8293.33 8396.83 141.16 o 4 3 0 28735.21 26926.53 554.45 o 5 3 0 15569.18 14658.23 266.57 o 6 3 0 531.35 448.20 31.45 o 7 3 0 785.37 746.86 24.90 o 8 3 0 18566.47 19059.91 316.17 o 9 3 0 345.27 444.66 22.92 o 10 3 0 426.79 326.46 134.84 o 11 3 0 63.81 89.57 28.83 o 12 3 0 639.26 492.43 34.38 o 13 3 0 2688.06 2459.06 107.23 o 14 3 0 232.57 195.47 32.18 o 0 4 0 2463.61 2489.12 85.72 o 1 4 0 8531.39 8099.29 171.56 o 2 4 0 15666.60 14988.07 282.22 o 3 4 0 36299.95 34648.51 738.79 o 4 4 0 30847.01 27361.71 478.31 o 5 4 0 41.43 155.16 18.03 o 6 4 0 60.99 38.88 16.03 o 7 4 0 3682.55 3808.04 96.00 o 8 4 0 16535.14 16950.46 328.75 o 9 4 0 10721.75 10459.53 462.13 o 10 4 0 1185.03 1261.40 49.02 o 11 4 0 3100.99 2903.94 152.33 o 12 4 0 322.31 302.12 35.58 o 13 4 0 1338.65 1173.99 57.42 o 14 4 0 25.12 74.64 31.92 o 1 5 0 847.33 1001.96 39.62 o 2 5 0 4616.45 4587.28 91.30 o 3 5 0 6879.15 7119.17 132.99 o 4 5 0 20294.75 20384.41 318.24 o 5 5 0 4705.08 4594.60 75.17 o 6 5 0 103.09 118.78 17.23 o 7 5 0 957.06 1103.28 25.26 o 8 5 0 3954.55 4177.46 88.91 o 9 5 0 1041.53 1148.42 37.44 o 10 5 0 307.85 328.91 27.87 o 11 5 0 332.91 306.62 39.64 o 12 5 0 534.01 507.93 42.40 o 13 5 0 127.13 109.47 31.79 o 14 5 0 7.41 -88.67 88.67 o 0 6 0 13987.90 14727.17 593.90 o 1 6 0 205.63 156.45 34.59 o 2 6 0 23.72 5.04 27.69 o 3 6 0 24609.22 24724.65 501.14 o 4 6 0 38869.99 37698.32 682.43 o 5 6 0 9491.51 8802.13 291.49 o 6 6 0 551.31 768.55 24.14 o 7 6 0 4015.38 4323.26 89.96 o 8 6 0 28549.99 29063.61 585.38 o 9 6 0 20983.25 21562.09 475.90 o 10 6 0 5.67 83.58 29.65 o 11 6 0 317.45 353.82 43.49 o 12 6 0 827.89 660.15 33.97 o 13 6 0 6.33 2.79 32.41 o 14 6 0 136.60 93.66 88.82 o 1 7 0 3598.08 4314.15 106.33 o 2 7 0 4409.37 4370.28 89.18 o 3 7 0 3050.98 3356.63 122.04 o 4 7 0 8603.62 9045.89 185.62 o 5 7 0 2099.35 1974.98 42.00 o 6 7 0 33.37 -10.97 16.17 o 7 7 0 469.05 317.43 20.97 o 8 7 0 4092.68 4070.63 80.67 o 9 7 0 22.49 86.42 32.50 o 10 7 0 1958.57 1833.78 80.46 o 11 7 0 1162.34 1086.13 38.93 o 12 7 0 73.08 92.67 26.62 o 13 7 0 365.69 351.15 41.50 o 14 7 0 59.33 97.75 65.97 o 0 8 0 350.37 298.52 51.82 o 1 8 0 232.05 271.12 46.39 o 2 8 0 28.99 81.86 15.90 o 3 8 0 9732.06 9565.64 182.66 o 4 8 0 16206.63 15525.30 624.14 o 5 8 0 13328.98 13490.84 411.46 o 6 8 0 171.28 133.44 17.75 o 7 8 0 13453.96 14225.78 237.21 o 8 8 0 13746.25 14717.21 260.29 o 9 8 0 10231.12 10804.39 241.46 o 10 8 0 398.31 414.42 37.66 o 11 8 0 23.11 7.63 47.98 o 12 8 0 5.61 -28.51 35.27 o 13 8 0 495.62 509.56 50.28 o 1 9 0 6473.43 6528.79 148.58 o 2 9 0 4934.39 5614.41 132.97 o 3 9 0 215.56 236.80 19.04 o 4 9 0 24258.94 23931.92 496.95 o 5 9 0 9802.62 9635.19 223.04 o 6 9 0 601.99 541.73 26.96 o 7 9 0 2053.48 2107.52 50.37 o 8 9 0 6895.65 7190.28 134.65 o 9 9 0 154.09 203.64 24.11 o 10 9 0 1094.75 1009.26 48.26 o 11 9 0 219.52 404.40 71.14 o 12 9 0 44.03 10.59 37.21 o 13 9 0 1230.68 1336.94 162.13 o 0 10 0 25763.65 26508.75 1063.27 o 1 10 0 1326.04 1311.29 74.72 o 2 10 0 4215.58 4368.53 111.43 o 3 10 0 278.68 409.16 24.16 o 4 10 0 4014.55 4267.65 115.69 o 5 10 0 15968.00 16515.30 483.20 o 6 10 0 313.80 251.68 24.79 o 7 10 0 8292.12 9049.73 219.98 o 8 10 0 2993.41 3130.89 94.48 o 9 10 0 35.97 20.75 35.74 o 10 10 0 299.92 249.32 25.72 o 11 10 0 250.04 238.56 35.84 o 12 10 0 4563.08 4984.41 248.25 o 13 10 0 1594.33 1672.63 112.67 o 1 11 0 602.18 682.61 111.74 o 2 11 0 30.82 132.62 29.79 o 3 11 0 3173.70 2917.22 66.17 o 4 11 0 8033.75 8196.15 207.10 o 5 11 0 5478.12 5603.03 164.47 o 6 11 0 8606.35 8904.47 239.71 o 7 11 0 1690.96 1777.06 47.60 o 8 11 0 853.29 782.68 42.77 o 9 11 0 838.28 736.71 37.70 o 10 11 0 378.57 371.13 57.18 o 11 11 0 268.35 234.31 47.74 o 12 11 0 506.81 636.89 70.24 o 0 12 0 43197.00 45329.17 1344.64 o 1 12 0 11057.04 11248.70 349.53 o 2 12 0 0.86 32.77 33.15 o 3 12 0 53.90 78.27 21.82 o 4 12 0 91.70 186.11 30.01 o 5 12 0 3067.84 3350.11 126.89 o 6 12 0 3.16 27.54 56.74 o 7 12 0 6344.98 6800.50 209.76 o 8 12 0 279.68 278.44 42.28 o 9 12 0 66.59 59.50 27.87 o 10 12 0 13.08 22.25 30.51 o 11 12 0 1828.70 1754.91 164.17 o 12 12 0 9545.78 10926.07 973.84 o 1 13 0 8482.49 9102.64 393.26 o 2 13 0 6.27 40.45 21.39 o 3 13 0 278.37 214.77 30.46 o 4 13 0 3100.30 3400.32 105.32 o 5 13 0 331.52 317.71 34.61 o 6 13 0 5345.43 5495.93 144.47 o 7 13 0 30.85 46.23 30.95 o 8 13 0 785.40 733.02 39.36 o 9 13 0 117.55 124.38 51.50 o 10 13 0 5.99 50.15 42.80 o 11 13 0 1213.69 1128.79 132.55 o 0 14 0 18127.46 18480.16 735.70 o 1 14 0 12378.82 13362.75 437.44 o 2 14 0 1043.47 1069.76 41.03 o 3 14 0 1798.81 1894.49 77.75 o 4 14 0 4109.33 4133.86 164.66 o 5 14 0 1005.05 989.39 56.07 o 6 14 0 8.12 -36.08 36.08 o 7 14 0 38.18 102.13 48.04 o 8 14 0 174.00 135.07 41.88 o 9 14 0 226.46 248.81 41.14 o 10 14 0 398.46 191.86 104.10 o 1 15 0 596.45 638.04 45.74 o 2 15 0 538.25 581.97 32.09 o 3 15 0 1912.08 1911.23 55.61 o 4 15 0 1873.03 1953.98 70.39 o 5 15 0 791.41 804.53 45.69 o 6 15 0 338.51 240.43 52.28 o 7 15 0 18.20 65.00 45.37 o 8 15 0 1822.74 1916.76 156.04 o 9 15 0 266.21 237.68 51.51 o 10 15 0 13.55 136.33 79.59 o 0 16 0 2693.75 2565.58 148.02 o 1 16 0 5072.44 5358.60 163.30 o 2 16 0 2281.13 2217.04 63.19 o 3 16 0 4005.40 3956.00 185.84 o 4 16 0 4600.03 5008.58 225.76 o 5 16 0 8.66 16.68 54.62 o 6 16 0 5.99 -21.71 93.25 o 7 16 0 13.31 2.93 42.16 o 8 16 0 1875.00 1871.57 92.14 o 9 16 0 2448.94 2454.43 205.33 o 1 17 0 107.10 135.75 62.31 o 2 17 0 1349.01 1393.23 55.59 o 3 17 0 4086.61 3995.17 152.44 o 4 17 0 1494.34 1336.17 76.63 o 5 17 0 371.04 382.23 92.13 o 6 17 0 791.82 752.52 62.94 o 7 17 0 327.42 330.31 95.02 o 8 17 0 391.99 127.40 98.35 o 0 18 0 110.79 67.49 88.37 o 1 18 0 255.27 218.62 51.03 o 2 18 0 4.28 25.72 93.36 o 3 18 0 3517.10 3261.96 311.81 o 4 18 0 3573.28 3773.96 265.71 o 5 18 0 471.98 327.40 62.05 o 6 18 0 0.07 -32.50 89.95 o 1 19 0 59.67 97.90 78.53 o 2 19 0 535.53 552.68 72.05 o 3 19 0 2698.50 2346.19 528.52 o 4 19 0 1.39 -43.28 83.37 o 5 19 0 94.32 147.25 59.60 o 0 20 0 302.87 230.75 108.94 o 1 20 0 83.18 126.62 143.37 o 2 20 0 869.64 542.58 75.29 o -15 1 1 400.18 371.17 74.75 o -14 1 1 2755.30 2329.35 121.93 o -13 1 1 10612.61 10964.79 383.58 o -12 1 1 4513.73 4671.87 170.80 o -11 1 1 0.30 3.86 25.32 o -10 1 1 531.83 438.74 48.06 o -9 1 1 2081.63 1931.36 116.19 o -8 1 1 862.31 869.39 54.18 o -7 1 1 35.11 17.70 16.38 o -6 1 1 24871.70 22858.14 530.59 o -5 1 1 21083.21 20769.75 342.08 o -4 1 1 299.10 515.94 34.07 o -3 1 1 4547.43 4127.37 144.92 o -2 1 1 10458.52 11295.38 293.96 o 1 1 1 603.15 1011.52 44.94 o 2 1 1 1027.10 1131.25 30.32 o 3 1 1 4486.04 4323.09 241.14 o 4 1 1 31267.65 28943.76 1049.32 o 5 1 1 1937.84 2014.02 39.97 o 6 1 1 30703.34 28161.48 551.42 o 7 1 1 11292.40 10458.60 292.20 o 8 1 1 35.54 8.94 28.24 o 9 1 1 5.46 12.92 24.53 o 10 1 1 3782.90 3435.00 128.45 o 11 1 1 30578.75 30954.68 973.26 o 12 1 1 10117.16 9890.21 364.36 o 13 1 1 110.09 86.13 32.17 o 14 1 1 80.02 122.67 36.21 o -15 2 1 12.08 -107.73 107.73 o -14 2 1 2872.83 2621.12 237.00 o -13 2 1 1607.85 1462.57 104.42 o -12 2 1 94.68 95.17 47.48 o -11 2 1 96.65 19.50 41.22 o -10 2 1 966.98 841.39 29.16 o -9 2 1 1111.90 1308.64 49.88 o -8 2 1 1303.75 1314.00 29.36 o -7 2 1 1664.40 1643.61 66.13 o -6 2 1 2387.99 2208.96 44.99 o -5 2 1 19798.76 17177.55 359.73 o -4 2 1 5764.73 5399.59 89.74 o -3 2 1 9888.56 10302.26 231.69 o -2 2 1 12435.27 12386.85 347.73 o 1 2 1 2246.82 2367.55 42.13 o 2 2 1 8460.52 8380.52 219.30 o 3 2 1 7727.90 8238.55 149.16 o 4 2 1 39356.23 37862.61 806.91 o 5 2 1 72.08 138.45 26.19 o 6 2 1 1330.81 1625.12 69.67 o 7 2 1 21659.75 20456.63 678.35 o 8 2 1 2793.82 2691.81 96.46 o 9 2 1 807.10 694.80 36.89 o 10 2 1 725.86 750.65 92.51 o 11 2 1 2368.40 2544.36 58.41 o 12 2 1 236.02 154.92 22.48 o 13 2 1 114.80 100.59 25.85 o 14 2 1 122.08 187.56 41.38 o -15 3 1 1.18 -49.02 54.77 o -14 3 1 1697.96 1579.97 88.31 o -13 3 1 2997.40 2913.20 90.70 o -12 3 1 1460.86 1433.98 67.33 o -11 3 1 88.06 46.79 19.43 o -10 3 1 1664.60 1349.02 38.07 o -9 3 1 10503.59 9819.78 228.99 o -8 3 1 3764.21 3594.00 113.16 o -7 3 1 271.55 265.80 25.60 o -6 3 1 2809.09 2421.07 71.12 o -5 3 1 13872.45 13462.25 234.35 o -4 3 1 21735.17 20968.26 383.71 o -3 3 1 3901.78 3887.62 95.93 o -2 3 1 32423.63 31653.32 821.06 o -1 3 1 38630.37 38001.82 838.52 o 0 3 1 6065.06 6884.04 150.68 o 1 3 1 42010.43 44796.11 1094.53 o 2 3 1 95.15 30.85 15.15 o 3 3 1 18747.50 17299.45 331.03 o 4 3 1 1609.04 1387.62 30.42 o 5 3 1 10.64 8.79 15.77 o 6 3 1 3303.69 3408.12 70.42 o 7 3 1 9556.52 9880.47 164.40 o 8 3 1 7182.06 7300.85 137.38 o 9 3 1 38.28 38.34 20.48 o 10 3 1 4010.92 3897.95 137.91 o 11 3 1 3908.83 3640.31 139.00 o 12 3 1 2016.64 1825.28 77.32 o 13 3 1 25.21 10.51 70.17 o 14 3 1 874.62 721.15 96.84 o -15 4 1 398.27 320.63 96.54 o -14 4 1 2766.08 3130.83 134.73 o -13 4 1 2609.90 2404.26 109.38 o -12 4 1 43.06 44.77 18.83 o -11 4 1 9.34 28.83 40.86 o -10 4 1 1195.33 1151.27 90.24 o -9 4 1 1088.21 1263.32 47.15 o -8 4 1 2229.96 2230.61 134.14 o -7 4 1 914.29 1116.32 29.17 o -6 4 1 6498.39 5936.10 101.46 o -5 4 1 36401.45 34993.30 719.40 o -4 4 1 4290.70 4565.44 88.39 o -3 4 1 1189.07 1087.13 47.16 o -2 4 1 16714.74 16069.10 349.27 o -1 4 1 4492.94 5035.68 123.40 o 0 4 1 6556.13 7821.28 168.80 o 1 4 1 232.98 285.01 24.05 o 2 4 1 5224.80 5676.76 101.59 o 3 4 1 27975.64 27271.28 644.11 o 4 4 1 4325.60 4308.16 81.75 o 5 4 1 124.28 255.62 26.97 o 6 4 1 6894.80 7604.21 177.71 o 7 4 1 11305.15 11607.82 211.28 o 8 4 1 4756.76 4960.10 91.95 o 9 4 1 6.89 47.81 45.85 o 10 4 1 643.08 630.83 52.22 o 11 4 1 1359.38 1180.56 101.02 o 12 4 1 465.35 531.41 47.79 o 13 4 1 56.25 79.56 29.87 o 14 4 1 53.37 64.56 85.79 o -14 5 1 1174.57 1068.22 87.03 o -13 5 1 23.12 26.62 30.74 o -12 5 1 1222.29 1106.18 44.68 o -11 5 1 287.52 266.28 26.65 o -10 5 1 12227.67 12104.03 325.14 o -9 5 1 36066.97 37779.45 2458.97 o -8 5 1 5007.22 5387.76 103.31 o -7 5 1 77.71 52.51 12.94 o -6 5 1 362.32 410.90 28.29 o -5 5 1 18596.18 17583.90 286.38 o -4 5 1 22749.76 21085.81 435.08 o -3 5 1 1171.36 988.91 27.74 o -2 5 1 6777.42 6904.48 153.02 o -1 5 1 83.88 31.33 23.04 o 0 5 1 29.80 9.68 34.05 o 1 5 1 1975.75 1720.52 35.92 o 2 5 1 35701.26 32337.57 3148.61 o 3 5 1 95581.73 91969.07 1537.54 o 4 5 1 11451.50 10897.26 171.82 o 5 5 1 54.76 142.49 15.76 o 6 5 1 762.63 547.82 29.21 o 7 5 1 9260.15 9824.41 256.92 o 8 5 1 14339.31 14602.32 348.53 o 9 5 1 169.27 250.22 27.80 o 10 5 1 1126.72 1380.38 54.06 o 11 5 1 247.94 246.53 76.01 o 12 5 1 192.67 172.83 29.08 o 13 5 1 23.08 -48.34 48.34 o 14 5 1 1965.28 1921.95 178.40 o -14 6 1 32.57 -53.89 53.89 o -13 6 1 646.85 521.79 38.08 o -12 6 1 51.63 37.51 19.39 o -11 6 1 64.46 10.99 18.62 o -10 6 1 53.38 130.08 39.78 o -9 6 1 138.87 87.59 19.24 o -8 6 1 183.56 171.95 22.07 o -7 6 1 222.78 274.99 22.06 o -6 6 1 384.89 411.13 29.13 o -5 6 1 49.35 43.40 18.29 o -4 6 1 3815.69 3727.59 163.84 o -3 6 1 1014.35 966.62 45.51 o -2 6 1 345.63 435.18 30.81 o -1 6 1 1512.55 1821.78 55.40 o 0 6 1 957.39 995.60 36.69 o 1 6 1 242.52 156.64 26.47 o 2 6 1 63.05 79.29 43.64 o 3 6 1 1038.99 1157.61 35.16 o 4 6 1 162.14 173.24 15.36 o 5 6 1 32.65 8.64 14.32 o 6 6 1 306.08 378.70 18.06 o 7 6 1 583.79 755.75 33.96 o 8 6 1 939.08 1050.10 57.26 o 9 6 1 2816.40 3055.99 116.11 o 10 6 1 24.23 17.21 22.21 o 11 6 1 13.62 37.66 38.34 o 12 6 1 132.47 79.85 29.23 o 13 6 1 29.33 -27.11 51.83 o -14 7 1 434.62 406.62 59.74 o -13 7 1 46.21 65.35 46.82 o -12 7 1 411.39 443.17 43.32 o -11 7 1 2.51 36.20 22.21 o -10 7 1 12314.57 13375.84 351.26 o -9 7 1 36060.04 38549.33 662.84 o -8 7 1 9054.22 9613.18 204.71 o -7 7 1 127.49 83.66 21.59 o -6 7 1 484.13 412.24 17.56 o -5 7 1 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