#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/07/2010713.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_2010713_Fobs loop_ _publ_author_name 'Thompson, Catharine' 'Kruger, Gert J.' 'Meyer, Wolfgang H.' 'Br\"ull, Robert' 'Raubenheimer, Helgard G.' _publ_contact_author_address ; Department of Chemistry and Biochemistry Rand Afrikaans University P O Box 524 Auckland Park, Johannesburg 2006 South Africa ; _publ_contact_author_email gjk@na.rau.ac.za _publ_contact_author_fax '+27 11 489 2819' _publ_contact_author_name 'Prof. Gert J Kruger' _publ_contact_author_phone '+27 11 489 2368' _publ_section_title ; [2-(Isopropylthio)benzoato-O,S]phenyl(triphenylphosphine)palladium(II) tetrahydrofuran solvate ; _journal_issue 3 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 332 _journal_page_last 333 _journal_volume 56 _journal_year 2000 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 100.142 _cell_angle_beta 95.803 _cell_angle_gamma 96.244 _cell_length_a 9.8574 _cell_length_b 10.9503 _cell_length_c 16.5057 _exptl_crystal_F_000 736.00 _reflns_d_resolution_high 0.8409 _[local]_cod_data_source_file fr1232Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_refln_list_code 4 _shelx_f_calc_maximum 191.67 _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 1 0 0 8421.59 8009.76 148.76 o 2 0 0 470.93 592.98 17.52 o 3 0 0 2572.89 2746.68 74.62 o 4 0 0 215.48 282.89 11.61 o 5 0 0 5881.07 6119.74 164.83 o 6 0 0 2902.59 2887.36 81.54 o 7 0 0 321.67 384.11 17.89 o 8 0 0 66.42 79.68 28.03 o 9 0 0 95.55 116.62 11.36 o 10 0 0 136.48 145.86 11.88 o 11 0 0 95.64 98.87 15.44 o -10 1 0 116.10 144.15 9.64 o -9 1 0 319.59 312.38 14.69 o -8 1 0 808.18 855.82 31.40 o -7 1 0 3558.34 3775.69 106.42 o -6 1 0 1683.34 1822.15 54.12 o -5 1 0 7.77 4.02 4.28 o -4 1 0 2856.33 2630.69 72.91 o -3 1 0 2607.46 2720.04 74.62 o -2 1 0 10949.49 10313.76 271.96 o -1 1 0 16638.91 16120.10 243.47 o 0 1 0 40.13 57.98 11.54 o 1 1 0 557.13 521.48 11.61 o 2 1 0 4.72 6.58 1.51 o 3 1 0 758.95 870.16 19.82 o 4 1 0 3378.23 3051.20 49.83 o 5 1 0 47.80 71.94 4.29 o 6 1 0 1130.25 1190.15 25.26 o 7 1 0 1053.16 1139.04 27.26 o 8 1 0 239.72 238.29 15.46 o 9 1 0 63.08 80.06 7.46 o 10 1 0 10.34 43.26 11.46 o 11 1 0 119.06 95.75 17.37 o -11 2 0 80.23 93.96 14.06 o -10 2 0 231.56 296.92 21.54 o -9 2 0 750.79 753.15 31.32 o -8 2 0 380.60 390.36 20.46 o -6 2 0 266.16 240.30 12.65 o -5 2 0 2682.63 2862.33 80.76 o -4 2 0 1644.34 1810.58 52.15 o -3 2 0 48.71 69.82 5.58 o -2 2 0 4.62 14.55 9.43 o -1 2 0 12966.48 13592.71 252.23 o 0 2 0 8224.33 8384.33 155.98 o 1 2 0 646.73 603.23 12.56 o 2 2 0 55.32 48.61 3.30 o 3 2 0 21.12 7.94 2.39 o 4 2 0 608.62 608.90 25.74 o 5 2 0 3699.21 3612.64 111.72 o 6 2 0 1625.36 1656.04 34.82 o 7 2 0 0.98 10.26 4.55 o 8 2 0 96.66 107.15 7.97 o 9 2 0 218.23 205.89 17.33 o 10 2 0 320.25 305.43 22.50 o 11 2 0 222.00 275.30 24.29 o -11 3 0 72.15 79.27 18.60 o -10 3 0 61.27 51.30 14.95 o -9 3 0 408.28 408.47 22.99 o -8 3 0 576.12 601.38 24.74 o -7 3 0 732.34 760.22 28.27 o -6 3 0 312.34 302.87 15.70 o -5 3 0 46.97 42.26 7.03 o -4 3 0 4638.98 4906.18 133.65 o -3 3 0 4757.67 4359.29 82.92 o -2 3 0 9445.09 9234.20 172.55 o -1 3 0 6119.32 6111.68 114.62 o 0 3 0 5.07 8.25 3.98 o 1 3 0 491.78 509.61 11.42 o 2 3 0 440.09 486.68 11.34 o 3 3 0 6173.30 5859.61 110.82 o 4 3 0 3587.91 3394.00 65.86 o 5 3 0 675.17 686.00 16.55 o 6 3 0 339.85 381.90 14.60 o 7 3 0 35.91 38.89 8.50 o 8 3 0 289.63 308.37 18.67 o 9 3 0 300.31 326.86 21.31 o 10 3 0 0.01 4.09 13.69 o -11 4 0 112.38 86.67 18.79 o -10 4 0 536.61 613.25 30.32 o -9 4 0 314.32 315.37 18.45 o -8 4 0 213.19 209.50 14.99 o -7 4 0 615.09 654.91 26.71 o -6 4 0 390.74 419.26 19.16 o -5 4 0 991.83 1040.17 33.92 o -4 4 0 1428.87 1442.11 30.03 o -3 4 0 2952.26 2993.58 58.10 o -2 4 0 249.33 251.92 8.26 o -1 4 0 2182.92 1988.81 39.14 o 0 4 0 2401.39 2568.75 58.88 o 1 4 0 1824.49 1738.36 34.68 o 2 4 0 1228.22 1193.83 24.78 o 3 4 0 128.50 112.24 17.00 o 4 4 0 4857.44 4936.44 94.78 o 5 4 0 2182.27 2228.75 45.51 o 6 4 0 681.01 767.95 19.24 o 7 4 0 74.31 65.10 11.53 o 8 4 0 20.07 32.66 11.87 o 9 4 0 348.19 287.10 21.50 o 10 4 0 684.07 674.81 33.18 o -11 5 0 110.35 135.70 18.52 o -10 5 0 3.40 22.36 11.53 o -9 5 0 146.08 157.16 14.73 o -8 5 0 557.61 574.82 26.15 o -7 5 0 4.70 -7.14 8.52 o -6 5 0 47.06 27.64 7.92 o -5 5 0 8.04 7.71 4.34 o -4 5 0 936.22 1001.40 22.19 o -3 5 0 7297.80 6604.49 125.21 o -2 5 0 4397.19 4816.81 98.61 o -1 5 0 148.84 73.47 4.51 o 0 5 0 1869.71 1936.93 38.78 o 1 5 0 1331.75 1457.51 30.21 o 2 5 0 1203.63 1182.43 25.28 o 3 5 0 2999.78 2783.09 72.72 o 4 5 0 1016.63 1054.41 23.50 o 6 5 0 484.87 488.56 21.80 o 7 5 0 637.25 649.03 27.12 o 8 5 0 563.18 598.52 26.60 o 9 5 0 206.42 225.31 17.67 o 10 5 0 21.79 28.53 10.68 o -10 6 0 325.91 356.36 21.98 o -9 6 0 76.77 82.21 12.94 o -8 6 0 0.03 -6.40 8.78 o -7 6 0 117.56 109.07 13.43 o -6 6 0 202.37 209.80 14.47 o -5 6 0 2864.21 2888.94 66.49 o -4 6 0 1493.10 1500.80 31.96 o -3 6 0 6.01 3.39 4.05 o -2 6 0 3.19 15.03 5.24 o -1 6 0 2362.50 2599.43 51.65 o 0 6 0 2726.68 2752.60 54.44 o 1 6 0 3139.09 2923.11 57.77 o 2 6 0 741.85 797.02 18.96 o 3 6 0 29.63 25.19 6.04 o 4 6 0 1194.76 1307.31 28.79 o 5 6 0 488.59 488.56 22.17 o 6 6 0 154.01 164.90 12.91 o 7 6 0 39.03 22.62 9.15 o 8 6 0 31.05 35.97 9.82 o 9 6 0 257.55 222.41 18.08 o -10 7 0 5.79 9.00 10.49 o -9 7 0 72.07 73.43 13.84 o -8 7 0 217.85 237.10 19.57 o -7 7 0 513.61 529.67 25.41 o -6 7 0 759.78 773.87 29.94 o -5 7 0 1.46 19.68 4.63 o -4 7 0 507.75 448.40 13.25 o -3 7 0 928.14 958.48 28.68 o -2 7 0 543.18 581.86 20.44 o -1 7 0 340.12 333.01 10.82 o 0 7 0 33.88 32.99 5.06 o 1 7 0 910.49 1005.84 40.43 o 2 7 0 843.03 845.36 22.82 o 3 7 0 647.61 692.50 19.79 o 4 7 0 42.04 67.37 11.75 o 5 7 0 22.18 9.93 8.67 o 6 7 0 564.24 571.33 26.15 o 7 7 0 724.05 810.85 33.66 o 8 7 0 452.94 506.94 27.08 o -9 8 0 5.23 8.59 13.76 o -8 8 0 2.14 -9.08 10.01 o -7 8 0 6.54 21.57 9.67 o -6 8 0 570.02 518.58 23.73 o -5 8 0 919.24 867.43 27.34 o -4 8 0 40.50 55.78 12.41 o -3 8 0 757.60 744.06 19.30 o -2 8 0 627.18 616.22 31.53 o -1 8 0 1275.03 1339.97 29.80 o 0 8 0 4136.45 3907.89 124.76 o 1 8 0 1715.52 1770.37 37.90 o 2 8 0 59.56 89.11 6.74 o 3 8 0 466.05 474.80 14.35 o 4 8 0 494.78 538.22 25.07 o 5 8 0 1075.50 1066.21 39.76 o 6 8 0 1242.72 1234.05 44.75 o 7 8 0 244.63 253.80 19.38 o 8 8 0 12.13 13.73 11.75 o -9 9 0 21.01 44.97 17.48 o -8 9 0 108.87 143.62 17.93 o -7 9 0 434.87 464.20 24.66 o -6 9 0 143.19 135.66 13.50 o -5 9 0 233.18 225.05 15.81 o -4 9 0 811.23 803.48 21.02 o -3 9 0 1037.54 1052.29 41.89 o -2 9 0 2187.50 2096.83 44.50 o -1 9 0 1968.13 1957.90 41.80 o 0 9 0 0.44 3.95 7.59 o 1 9 0 494.98 513.26 15.41 o 2 9 0 461.79 438.58 14.59 o 3 9 0 323.57 377.52 20.61 o 4 9 0 573.85 542.72 26.71 o 5 9 0 298.54 291.26 22.10 o 6 9 0 158.01 117.32 18.30 o 7 9 0 291.79 304.10 25.48 o -8 10 0 111.64 71.42 16.78 o -7 10 0 10.92 12.57 10.23 o -6 10 0 452.65 474.05 24.96 o -5 10 0 365.34 363.76 20.42 o -4 10 0 147.11 101.85 15.33 o -3 10 0 50.34 50.29 8.25 o -2 10 0 202.28 191.74 10.29 o -1 10 0 50.31 50.31 6.52 o 0 10 0 481.94 476.41 26.69 o 1 10 0 314.19 310.40 12.94 o 3 10 0 24.86 52.38 10.82 o 4 10 0 76.84 87.97 12.87 o 5 10 0 754.10 758.25 34.15 o 6 10 0 125.93 143.40 19.31 o -7 11 0 241.57 218.65 18.75 o -6 11 0 1.59 19.05 10.45 o -5 11 0 91.20 73.62 12.05 o -4 11 0 298.98 331.06 22.02 o -3 11 0 217.46 223.52 17.89 o -2 11 0 902.87 935.30 25.14 o -1 11 0 364.59 340.92 18.90 o 0 11 0 3.43 24.11 6.50 o 1 11 0 396.01 366.22 20.79 o 2 11 0 248.82 220.59 17.97 o 3 11 0 250.81 242.76 19.19 o 4 11 0 511.99 473.16 25.74 o -5 12 0 109.16 121.90 15.40 o -4 12 0 140.27 159.43 17.78 o -3 12 0 256.03 243.91 19.01 o -1 12 0 178.44 222.57 12.88 o 0 12 0 227.23 225.20 18.41 o 1 12 0 76.16 42.70 16.52 o 2 12 0 28.69 19.34 13.17 o -2 -12 1 221.53 238.96 23.81 o -1 -12 1 326.45 343.45 25.33 o 0 -12 1 130.86 171.41 17.19 o 1 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89.78 o 2 -4 1 8641.34 7822.18 147.08 o 3 -4 1 3724.12 3902.59 132.28 o 4 -4 1 2418.92 2323.91 67.07 o 5 -4 1 94.79 104.34 9.71 o 6 -4 1 119.16 111.33 10.45 o 7 -4 1 372.84 401.93 19.16 o 8 -4 1 931.16 892.79 33.18 o 9 -4 1 384.70 409.29 23.88 o 10 -4 1 0.01 -4.13 11.12 o 11 -4 1 36.67 -3.24 11.75 o -10 -3 1 315.15 328.61 22.62 o -9 -3 1 73.32 116.28 16.22 o -8 -3 1 0.88 -4.91 8.70 o -7 -3 1 182.46 181.36 9.11 o -6 -3 1 1566.48 1507.79 53.10 o -5 -3 1 6607.47 6773.59 128.62 o -4 -3 1 3840.42 3505.04 67.64 o -3 -3 1 273.36 312.76 8.26 o -2 -3 1 110.15 131.73 9.28 o -1 -3 1 245.67 254.52 11.94 o 0 -3 1 3814.10 3791.53 71.73 o 1 -3 1 5290.46 5046.46 95.02 o 2 -3 1 1427.82 1209.35 32.44 o 3 -3 1 9.86 21.37 3.72 o 4 -3 1 69.01 95.71 8.33 o 5 -3 1 487.38 499.46 19.83 o 6 -3 1 699.34 746.34 26.93 o 7 -3 1 483.58 533.12 22.32 o 8 -3 1 641.96 636.72 26.82 o 9 -3 1 613.72 646.28 28.64 o 10 -3 1 295.25 269.13 19.72 o 11 -3 1 83.78 109.10 18.26 o -11 -2 1 220.46 228.36 22.58 o -10 -2 1 7.42 32.88 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