#------------------------------------------------------------------------------ #$Date: 2011-11-08 16:24:06 +0200 (Tue, 08 Nov 2011) $ #$Revision: 29951 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/18/2231877.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_2231877_Fobs loop_ _publ_author_name 'Schuecker, Raffael' 'Weissensteiner, Walter' 'Mereiter, Kurt' _publ_section_title ; rac-Dichlorido(1-{(diphenylphosphanyl)[2-(diphenylphosphanyl)phenyl]methyl}ferrocene-\k^2^P,P')palladium(II) dimethyl sulfoxide disolvate ; _journal_coeditor_code GK2404 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1377 _journal_page_last m1378 _journal_volume 67 _journal_year 2011 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 78.720 _cell_angle_beta 81.796 _cell_angle_gamma 78.143 _cell_length_a 10.9878 _cell_length_b 11.5275 _cell_length_c 17.1405 _exptl_crystal_F_000 1000.00 _reflns_d_resolution_high 0.7106 _[local]_cod_data_source_file gk2404Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 1327m in P-1,RASC057b Schuecker PdCl2FcPP+2dmso' _shelx_refln_list_code 4 _shelx_f_calc_maximum 313.20 _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 2 0 0 5463.39 5550.98 62.51 o 3 0 0 9697.76 9979.51 111.95 o 4 0 0 1117.24 1208.90 15.27 o 5 0 0 6634.02 6620.00 67.44 o 6 0 0 2149.70 1801.14 20.04 o 7 0 0 2417.23 2469.57 30.77 o 8 0 0 1252.29 1144.83 16.77 o 9 0 0 1961.89 1896.29 25.69 o 10 0 0 1158.48 1114.17 17.16 o 11 0 0 84.33 95.18 5.25 o 12 0 0 10.36 16.67 3.05 o 13 0 0 3385.82 3474.10 45.16 o 14 0 0 171.58 177.65 6.94 o 15 0 0 1.13 1.72 3.20 o -14 1 0 0.64 8.26 3.72 o -13 1 0 148.59 140.29 6.19 o -12 1 0 147.29 149.23 6.18 o -11 1 0 230.82 232.03 6.93 o -10 1 0 424.48 354.58 8.25 o -9 1 0 304.96 275.02 7.13 o -8 1 0 519.63 520.12 9.70 o -7 1 0 7738.96 7626.09 87.87 o -6 1 0 7682.75 7623.02 77.80 o -5 1 0 233.11 153.73 3.57 o -4 1 0 2572.52 2527.60 28.91 o -3 1 0 297.34 221.57 3.44 o -2 1 0 5555.99 5459.51 55.29 o -1 1 0 5795.85 5653.51 91.19 o 1 1 0 2371.05 2327.73 55.11 o 2 1 0 21422.20 21588.62 341.79 o 3 1 0 9045.61 8817.03 99.05 o 4 1 0 529.83 550.13 7.85 o 5 1 0 528.00 498.38 7.84 o 6 1 0 436.75 420.75 9.16 o 7 1 0 9894.16 9706.75 110.75 o 8 1 0 3237.99 3143.10 38.60 o 9 1 0 1608.39 1530.23 21.30 o 10 1 0 765.77 791.17 15.54 o 11 1 0 33.63 20.01 3.75 o 12 1 0 1132.33 1156.56 18.50 o 13 1 0 434.45 427.15 10.09 o 14 1 0 11.05 16.32 3.51 o 15 1 0 60.54 49.96 5.49 o -14 2 0 2679.82 2774.27 59.81 o -13 2 0 847.73 806.30 17.33 o -12 2 0 181.05 178.55 7.72 o -11 2 0 65.64 69.23 5.18 o -10 2 0 94.32 68.13 3.96 o -9 2 0 460.82 476.00 11.33 o -8 2 0 5383.12 5483.41 65.04 o -7 2 0 229.97 243.36 5.14 o -6 2 0 27.42 36.54 2.89 o -3 2 0 18128.85 18766.85 187.65 o -2 2 0 8.37 4.57 1.05 o -1 2 0 46534.56 47366.63 530.62 o 0 2 0 272.35 283.74 4.69 o 1 2 0 62.23 42.85 2.27 o 2 2 0 36177.42 37069.39 371.92 o 3 2 0 1210.06 1341.88 14.57 o 4 2 0 3672.36 3847.52 44.45 o 5 2 0 12444.20 11615.74 130.94 o 6 2 0 2010.13 1882.68 23.72 o 7 2 0 2238.12 2314.75 29.05 o 8 2 0 52.13 45.46 2.98 o 9 2 0 36.66 30.62 3.10 o 10 2 0 2504.54 2558.48 33.38 o 11 2 0 2550.68 2647.87 34.78 o 12 2 0 9.86 9.36 3.04 o 13 2 0 225.87 247.31 12.03 o 14 2 0 0.49 1.45 4.01 o 15 2 0 58.17 51.48 5.69 o -14 3 0 1225.78 1207.58 53.79 o -13 3 0 367.06 391.24 17.18 o -12 3 0 235.33 236.45 8.80 o -11 3 0 112.63 123.36 6.62 o -10 3 0 906.89 868.97 17.19 o -9 3 0 1925.64 2085.15 28.07 o -8 3 0 193.49 164.94 5.49 o -7 3 0 622.02 637.01 9.41 o -6 3 0 2963.26 2933.27 31.91 o -5 3 0 1011.92 1221.17 15.81 o -4 3 0 17.97 33.13 2.82 o -3 3 0 1545.02 1671.55 18.43 o -2 3 0 14814.17 15169.43 169.72 o -1 3 0 1106.23 989.42 12.79 o 0 3 0 13.41 11.42 0.99 o 1 3 0 196.54 191.31 5.55 o 2 3 0 64.89 89.84 2.33 o 3 3 0 696.64 742.05 8.73 o 4 3 0 29772.50 29946.00 298.57 o 5 3 0 5937.54 5531.93 56.74 o 6 3 0 149.39 180.83 5.80 o 7 3 0 2321.54 2259.59 28.51 o 8 3 0 0.18 7.78 4.06 o 9 3 0 481.22 430.37 8.90 o 10 3 0 695.61 662.04 12.05 o 11 3 0 14.79 12.46 2.86 o 12 3 0 2324.45 2297.01 31.38 o 13 3 0 2883.79 2847.68 44.72 o 14 3 0 533.61 528.81 14.15 o 15 3 0 16.01 13.45 4.57 o -13 4 0 13.70 13.79 5.08 o -12 4 0 597.45 555.55 17.31 o -11 4 0 719.43 760.15 16.28 o -10 4 0 339.44 293.12 9.40 o -9 4 0 1256.82 1131.70 40.04 o -8 4 0 15.42 8.50 3.41 o -7 4 0 434.30 451.38 12.71 o -6 4 0 1130.14 1076.57 13.72 o -5 4 0 136.04 173.36 4.16 o -4 4 0 1952.77 1991.62 22.16 o -3 4 0 9873.17 9885.48 100.13 o -2 4 0 12529.35 13060.71 146.79 o -1 4 0 11301.35 11713.57 131.47 o 0 4 0 43.61 48.58 1.97 o 2 4 0 4897.69 5345.60 77.17 o 3 4 0 117.58 126.79 2.89 o 5 4 0 80.16 74.12 4.16 o 6 4 0 6185.46 6204.61 63.87 o 7 4 0 15471.23 15674.82 176.79 o 8 4 0 1257.40 1188.46 17.05 o 9 4 0 37.43 41.57 3.34 o 10 4 0 1983.35 1945.38 26.64 o 11 4 0 1131.37 1074.02 17.10 o 12 4 0 1224.23 1133.54 21.79 o 13 4 0 1580.41 1541.03 27.84 o 14 4 0 179.87 195.04 8.78 o 15 4 0 152.19 164.43 10.70 o -13 5 0 294.48 334.88 13.85 o -12 5 0 77.97 81.45 8.22 o -11 5 0 247.08 268.10 11.56 o -10 5 0 2099.87 2221.28 44.02 o -9 5 0 8088.81 8452.73 117.46 o -8 5 0 1238.17 1287.60 22.52 o -7 5 0 88.52 73.32 3.96 o -6 5 0 1128.66 1187.74 17.20 o -5 5 0 667.69 607.59 10.21 o -4 5 0 8063.16 8419.38 86.18 o -2 5 0 53.29 61.43 3.41 o -1 5 0 1388.88 1147.32 18.97 o 0 5 0 7214.92 7618.08 77.33 o 1 5 0 550.06 545.48 14.58 o 2 5 0 236.86 178.23 3.86 o 3 5 0 2322.88 2217.26 24.01 o 4 5 0 951.06 832.34 10.36 o 5 5 0 2990.72 3103.30 33.14 o 6 5 0 382.11 328.30 5.65 o 7 5 0 1078.71 1068.78 15.97 o 8 5 0 1352.55 1259.14 38.96 o 9 5 0 3980.38 3830.81 104.81 o 10 5 0 3042.17 2950.83 37.77 o 11 5 0 1.17 8.60 6.05 o 12 5 0 407.47 358.55 14.17 o 13 5 0 4.15 5.16 3.60 o 14 5 0 554.23 523.03 13.90 o 15 5 0 1858.13 1832.50 40.14 o -12 6 0 62.08 64.70 7.16 o -11 6 0 1.55 6.16 4.22 o -10 6 0 675.17 687.05 19.46 o -9 6 0 2915.11 2892.64 54.45 o -8 6 0 5.17 5.21 3.42 o -7 6 0 4505.22 4491.61 54.88 o -6 6 0 1815.03 2008.31 26.82 o -5 6 0 667.77 761.91 12.57 o -4 6 0 1278.56 1127.67 16.20 o -3 6 0 33.78 43.27 3.13 o -2 6 0 11764.04 12143.18 137.63 o -1 6 0 3428.92 3243.11 38.84 o 0 6 0 11.75 12.24 1.35 o 1 6 0 0.74 1.38 1.47 o 2 6 0 0.38 7.66 1.47 o 3 6 0 6701.68 7112.38 72.73 o 4 6 0 3864.11 3835.13 40.54 o 5 6 0 534.33 502.40 7.51 o 6 6 0 2504.26 2344.30 26.15 o 7 6 0 27.15 31.89 2.75 o 8 6 0 554.37 611.40 12.15 o 9 6 0 1243.94 1126.35 21.64 o 10 6 0 19.80 25.26 7.50 o 11 6 0 2141.04 2106.01 34.62 o 12 6 0 2421.81 2260.75 37.11 o 13 6 0 208.03 216.38 8.73 o 14 6 0 0.09 -2.30 3.64 o -12 7 0 1308.96 1382.82 39.92 o -11 7 0 24.83 27.92 6.07 o -10 7 0 47.92 49.24 5.98 o -9 7 0 74.89 70.66 6.79 o -8 7 0 553.39 551.59 13.14 o -7 7 0 2600.84 2677.27 51.87 o -6 7 0 594.77 597.98 15.66 o -5 7 0 3287.05 3259.62 40.83 o -4 7 0 272.45 283.19 9.81 o -3 7 0 6429.41 6580.22 76.81 o -2 7 0 2833.65 2735.87 34.04 o -1 7 0 1208.49 1145.22 16.07 o 0 7 0 3.09 8.38 2.60 o 1 7 0 6188.70 6251.47 64.45 o 2 7 0 1115.30 1155.70 16.07 o 3 7 0 2509.38 2484.95 27.41 o 4 7 0 763.57 848.97 11.07 o 5 7 0 201.10 178.61 4.36 o 6 7 0 5.36 20.53 3.25 o 7 7 0 194.33 221.32 7.45 o 8 7 0 1538.21 1445.10 24.34 o 9 7 0 42.95 52.53 5.19 o 10 7 0 1734.88 1685.85 28.90 o 11 7 0 2957.46 2916.17 59.22 o 12 7 0 450.47 421.97 12.19 o 13 7 0 7.78 7.44 3.99 o 14 7 0 243.11 229.83 9.38 o -11 8 0 514.19 572.27 18.66 o -10 8 0 3210.96 3178.50 145.91 o -9 8 0 591.48 555.81 18.09 o -8 8 0 9.26 10.02 3.37 o -7 8 0 585.93 587.95 22.66 o -6 8 0 33.64 37.47 4.23 o -5 8 0 8486.86 8695.73 101.41 o -4 8 0 4799.63 4914.66 68.19 o -3 8 0 5.23 13.63 2.69 o -2 8 0 153.67 145.98 5.10 o -1 8 0 705.39 619.08 10.76 o 0 8 0 272.46 260.68 7.27 o 1 8 0 1600.90 1686.23 19.56 o 2 8 0 901.61 859.32 11.56 o 3 8 0 4595.94 4741.33 50.15 o 4 8 0 8856.06 8953.38 102.27 o 5 8 0 154.76 177.89 5.48 o 6 8 0 1575.77 1524.11 30.47 o 7 8 0 864.50 850.86 31.48 o 8 8 0 1703.87 1673.08 37.27 o 9 8 0 1056.36 1030.00 19.83 o 10 8 0 103.42 93.98 5.90 o 11 8 0 0.02 5.46 3.78 o 12 8 0 1080.37 1111.87 22.41 o 13 8 0 329.51 291.52 14.70 o 14 8 0 1011.76 1013.55 21.67 o -10 9 0 784.96 773.46 22.23 o -9 9 0 280.14 286.47 12.88 o -8 9 0 340.52 345.27 15.00 o -7 9 0 12.22 20.22 3.94 o -6 9 0 119.20 112.35 6.24 o -5 9 0 1443.25 1404.41 24.61 o -4 9 0 188.89 162.96 6.00 o -3 9 0 11884.13 11761.04 135.12 o -2 9 0 5518.26 5604.84 66.91 o -1 9 0 1184.15 1178.06 25.32 o 0 9 0 1.26 8.36 2.35 o 1 9 0 672.17 652.84 12.67 o 2 9 0 877.00 895.68 13.83 o 3 9 0 2107.03 2136.25 24.52 o 4 9 0 506.82 515.25 14.34 o 5 9 0 467.05 473.53 10.66 o 6 9 0 571.75 620.70 11.55 o 7 9 0 279.39 310.04 9.20 o 8 9 0 1103.50 1144.77 21.18 o 9 9 0 313.87 292.50 9.82 o 10 9 0 957.31 967.76 48.59 o 11 9 0 2.63 1.76 3.45 o 12 9 0 5.91 8.37 4.08 o 13 9 0 178.57 189.45 8.91 o -9 10 0 841.72 854.16 23.76 o -8 10 0 1391.63 1438.65 26.59 o -7 10 0 208.88 197.99 8.49 o -6 10 0 184.87 159.50 7.38 o -5 10 0 906.96 920.66 18.54 o -4 10 0 345.76 339.15 10.09 o -3 10 0 1813.06 1787.50 25.23 o -2 10 0 1276.07 1236.63 18.87 o -1 10 0 731.34 671.97 15.61 o 0 10 0 2433.52 2542.97 33.27 o 1 10 0 6156.81 6285.71 85.43 o 2 10 0 185.94 191.29 5.93 o 3 10 0 1322.80 1258.41 38.67 o 4 10 0 898.69 890.71 17.32 o 5 10 0 2308.51 2338.60 71.62 o 6 10 0 3017.82 3168.21 47.22 o 7 10 0 4.74 5.34 3.46 o 8 10 0 486.54 432.83 11.62 o 9 10 0 355.10 367.02 10.92 o 10 10 0 1126.08 1077.96 22.19 o 11 10 0 993.40 1017.46 21.11 o 12 10 0 13.13 14.55 4.32 o 13 10 0 21.03 30.14 5.40 o -8 11 0 1.95 0.96 3.58 o -7 11 0 96.23 87.49 6.34 o -6 11 0 3388.23 3319.18 50.78 o -5 11 0 910.49 887.15 18.57 o -4 11 0 189.63 153.25 7.19 o -3 11 0 250.56 240.78 8.63 o -2 11 0 0.35 -0.03 2.80 o -1 11 0 720.50 689.04 12.81 o 0 11 0 3601.51 3663.38 46.10 o 1 11 0 305.84 296.50 7.93 o 2 11 0 2657.18 2725.62 53.84 o 3 11 0 179.81 196.99 7.59 o 4 11 0 130.59 132.45 6.60 o 5 11 0 326.19 341.14 9.90 o 6 11 0 1043.14 1039.85 26.20 o 7 11 0 1232.23 1297.58 30.94 o 8 11 0 5056.30 5245.73 75.82 o 9 11 0 632.45 630.95 15.34 o 10 11 0 879.60 914.89 19.73 o 11 11 0 120.80 114.36 7.16 o 12 11 0 2.65 2.62 6.78 o -7 12 0 459.50 477.95 13.59 o -6 12 0 490.40 453.75 13.08 o -5 12 0 108.83 103.65 6.60 o -4 12 0 916.48 854.36 32.89 o -3 12 0 268.86 280.24 11.20 o -2 12 0 235.76 226.55 8.63 o -1 12 0 69.96 65.27 5.24 o 0 12 0 6.43 4.31 3.45 o 1 12 0 2923.69 2847.79 44.11 o 2 12 0 6441.77 6627.47 117.57 o 3 12 0 3296.70 3370.87 50.93 o 4 12 0 682.77 681.19 15.69 o 5 12 0 234.23 229.84 9.95 o 6 12 0 0.01 0.19 3.72 o 7 12 0 557.26 564.40 17.83 o 8 12 0 568.10 534.48 23.54 o 9 12 0 0.25 10.13 4.07 o 10 12 0 406.54 404.44 12.62 o 11 12 0 587.04 626.27 20.76 o -6 13 0 510.75 527.92 14.65 o -5 13 0 1936.88 1917.57 33.35 o -4 13 0 1693.45 1672.15 29.62 o -3 13 0 140.49 145.78 7.60 o -2 13 0 260.82 266.64 14.90 o -1 13 0 342.38 354.02 13.76 o 0 13 0 308.67 293.68 22.12 o 1 13 0 0.77 3.47 3.60 o 2 13 0 129.40 133.93 15.15 o 3 13 0 26.58 28.43 4.60 o 4 13 0 2730.90 2867.23 45.27 o 5 13 0 1823.33 1785.96 34.31 o 6 13 0 95.51 104.43 6.65 o 7 13 0 90.91 91.10 7.96 o 8 13 0 6.39 12.03 5.12 o 9 13 0 459.23 455.70 16.92 o 10 13 0 518.57 472.16 44.75 o -4 14 0 21.06 8.88 5.41 o -3 14 0 2.32 0.75 4.87 o -2 14 0 946.10 937.70 25.27 o -1 14 0 730.75 735.34 21.59 o 0 14 0 186.29 204.29 10.93 o 1 14 0 205.17 200.49 11.35 o 2 14 0 205.78 224.11 11.41 o 3 14 0 24.99 28.55 4.89 o 4 14 0 863.10 844.30 18.90 o 5 14 0 423.12 432.87 14.69 o 6 14 0 681.58 664.03 22.42 o 7 14 0 2263.75 2265.67 47.52 o 8 14 0 1167.09 1177.14 79.89 o 9 14 0 136.41 129.15 15.11 o -2 15 0 109.84 88.14 12.34 o -1 15 0 47.01 36.76 6.58 o 0 15 0 173.70 140.86 9.99 o 1 15 0 1041.73 1125.64 31.88 o 2 15 0 2.15 3.90 4.36 o 3 15 0 9.02 14.44 5.44 o 4 15 0 3.51 5.30 5.45 o 5 15 0 273.86 293.84 11.10 o 6 15 0 1529.16 1505.75 35.15 o 7 15 0 813.45 798.13 23.50 o -7 -15 1 723.94 752.59 22.23 o -6 -15 1 865.55 848.48 24.05 o -5 -15 1 152.85 142.66 14.27 o -4 -15 1 167.83 191.53 11.11 o -3 -15 1 22.72 33.46 6.74 o -2 -15 1 0.05 7.11 5.38 o -1 -15 1 10.47 11.76 5.64 o 0 -15 1 295.07 304.05 13.87 o 1 -15 1 1264.72 1232.63 30.96 o 2 -15 1 1435.21 1309.04 45.36 o -9 -14 1 604.29 638.98 21.94 o -8 -14 1 948.27 933.23 25.44 o -7 -14 1 4.72 13.39 5.41 o -6 -14 1 1255.75 1243.01 30.04 o -5 -14 1 27.25 17.79 4.48 o -4 -14 1 39.93 53.04 6.89 o -3 -14 1 21.99 28.05 6.20 o -2 -14 1 128.90 143.61 9.95 o -1 -14 1 1019.67 1066.84 55.07 o 0 -14 1 1224.77 1258.52 61.32 o 1 -14 1 33.10 44.71 6.71 o 2 -14 1 38.65 31.23 5.94 o 3 -14 1 354.74 342.08 28.90 o 4 -14 1 760.29 685.08 16.91 o -10 -13 1 8.43 0.93 5.28 o -9 -13 1 280.25 309.93 14.07 o -8 -13 1 42.82 46.60 6.80 o -7 -13 1 685.04 723.31 30.14 o -6 -13 1 740.54 748.87 40.68 o -5 -13 1 59.80 67.52 5.69 o -4 -13 1 311.50 328.35 11.03 o -3 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