#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/07/2010711.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_2010711_Fobs loop_ _publ_author_name 'Kruger, Gert J.' 'Thompson, Catharine' 'Meyer, Wolfgang H.' 'Br\"ull, Robert' 'Raubenheimer, Helgard G.' _publ_section_title ; trans-(2-Methylthiobenzoato-O)phenylbis(triphenylphosphine)palladium(II), two conformational isomers ; _journal_issue 3 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 329 _journal_page_last 331 _journal_volume 56 _journal_year 2000 _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 116.120 _cell_angle_gamma 90.000 _cell_length_a 18.0555 _cell_length_b 14.6607 _cell_length_c 17.5976 _exptl_crystal_F_000 1800.00 _reflns_d_resolution_high 0.8401 _[local]_cod_data_source_file fr1231Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' WM5 new data 25deg max P21/c nov'99 needles Pd(PPh3)2Ph(etc-Me)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 540.33 _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 185464.38 206726.41 13890.07 o 3 0 0 126.81 68.79 87.68 o 4 0 0 6466.66 6983.21 526.59 o 5 0 0 11874.85 12339.49 834.69 o 6 0 0 7604.43 7966.32 545.15 o 7 0 0 6655.73 6805.70 213.94 o 8 0 0 575.35 420.59 77.76 o 9 0 0 4351.77 4321.13 292.27 o 10 0 0 4713.06 4780.11 314.50 o 11 0 0 3356.04 3568.05 352.32 o 12 0 0 2060.48 1865.59 125.73 o 13 0 0 12794.31 12810.35 411.47 o 14 0 0 796.86 748.94 168.39 o 15 0 0 2517.03 2669.82 173.45 o 16 0 0 8.13 -121.17 186.41 o 17 0 0 11.28 50.54 192.04 o 18 0 0 67.21 249.70 314.84 o 19 0 0 2.01 -340.10 340.10 o 2 1 0 5741.76 5673.73 231.95 o 3 1 0 2556.26 2517.78 68.66 o 4 1 0 2.02 -47.93 61.19 o 5 1 0 745.21 732.74 67.76 o 6 1 0 1225.76 1014.26 83.19 o 7 1 0 6207.66 6799.48 193.32 o 8 1 0 0.41 -43.21 72.94 o 9 1 0 3465.98 3760.20 123.77 o 10 1 0 0.00 141.47 83.60 o 11 1 0 9.51 -55.26 89.03 o 12 1 0 50.97 68.07 99.10 o 13 1 0 5.21 235.98 108.43 o 14 1 0 393.88 583.84 187.26 o 15 1 0 1.39 136.80 111.85 o 16 1 0 45.23 252.35 186.93 o 17 1 0 40.78 344.47 202.62 o 18 1 0 57.07 184.97 315.54 o 19 1 0 0.91 681.50 305.50 o 0 2 0 25090.36 25972.75 303.54 o 1 2 0 182.23 163.14 26.25 o 2 2 0 25222.03 25351.49 877.52 o 3 2 0 12203.85 12178.66 409.48 o 4 2 0 49719.33 51099.14 1890.16 o 5 2 0 2700.32 2854.21 63.34 o 6 2 0 14298.25 14652.13 472.14 o 7 2 0 2429.56 2560.39 69.46 o 8 2 0 4000.61 4050.57 120.03 o 9 2 0 16072.62 16531.00 216.39 o 10 2 0 482.94 559.59 128.71 o 11 2 0 2771.35 2754.41 130.60 o 12 2 0 1054.39 1169.34 116.57 o 13 2 0 3925.59 3958.35 283.79 o 14 2 0 140.33 122.39 112.64 o 15 2 0 728.58 708.34 134.56 o 16 2 0 318.40 226.39 198.09 o 17 2 0 251.46 633.35 204.30 o 18 2 0 58.93 -65.79 318.00 o 19 2 0 305.52 -71.01 355.01 o 1 3 0 5640.19 6027.24 88.84 o 2 3 0 69813.42 72352.40 1905.11 o 3 3 0 4473.91 4326.81 97.50 o 4 3 0 63.12 13.11 56.75 o 5 3 0 1049.25 967.94 53.67 o 6 3 0 282.52 286.16 76.47 o 7 3 0 1553.71 1580.40 63.02 o 8 3 0 10.56 -75.69 75.69 o 9 3 0 1599.39 1758.42 103.92 o 10 3 0 69.21 -27.56 86.44 o 11 3 0 4407.87 4270.52 149.33 o 12 3 0 257.98 215.58 105.28 o 13 3 0 4788.82 4515.15 240.82 o 14 3 0 51.87 185.71 111.73 o 15 3 0 1.21 -75.40 189.26 o 16 3 0 40.21 565.08 191.55 o 17 3 0 6.09 -51.79 186.45 o 18 3 0 43.17 -133.32 322.18 o 0 4 0 43488.31 42963.50 223.57 o 1 4 0 6403.95 6616.93 72.95 o 2 4 0 21112.66 20842.62 504.08 o 3 4 0 1993.45 2056.24 78.97 o 4 4 0 17229.30 17652.37 433.73 o 5 4 0 18932.96 18960.00 516.84 o 6 4 0 2957.91 2946.17 72.76 o 7 4 0 7432.34 7324.14 203.09 o 8 4 0 2692.42 2732.64 276.19 o 9 4 0 2883.09 2917.85 120.53 o 10 4 0 773.69 755.03 271.38 o 11 4 0 2284.27 2127.63 123.74 o 12 4 0 1046.85 894.80 116.04 o 13 4 0 2643.31 2762.93 151.19 o 14 4 0 160.98 232.61 116.92 o 15 4 0 952.10 803.94 216.80 o 16 4 0 7.54 -29.35 185.89 o 17 4 0 512.32 443.51 221.76 o 18 4 0 55.59 -67.86 316.71 o 1 5 0 20639.43 20433.07 305.69 o 2 5 0 1452.33 1618.70 56.06 o 3 5 0 82.75 25.89 46.50 o 4 5 0 2088.21 2182.13 83.41 o 5 5 0 13.26 -47.67 47.67 o 6 5 0 1202.74 1097.11 116.80 o 7 5 0 10351.42 10169.17 276.11 o 8 5 0 245.53 261.22 82.80 o 9 5 0 6299.38 6391.91 360.88 o 10 5 0 183.21 247.17 186.41 o 11 5 0 5232.78 5021.40 279.36 o 12 5 0 134.66 207.05 105.54 o 13 5 0 1248.92 967.11 131.56 o 14 5 0 3252.84 3034.20 169.86 o 15 5 0 778.27 753.83 204.74 o 16 5 0 406.85 100.50 201.01 o 17 5 0 24.65 -96.69 300.81 o 18 5 0 33.97 566.87 323.92 o 0 6 0 5111.26 5306.48 114.99 o 1 6 0 1133.68 1152.88 73.81 o 2 6 0 9662.20 10164.27 259.18 o 3 6 0 134.64 120.40 47.04 o 4 6 0 8770.49 8531.42 182.27 o 5 6 0 481.54 345.06 98.04 o 6 6 0 5444.02 4984.73 184.62 o 7 6 0 3775.91 3656.07 124.43 o 8 6 0 196.61 238.07 106.77 o 9 6 0 5020.56 4538.33 147.56 o 10 6 0 690.34 704.70 105.27 o 11 6 0 7004.20 6789.82 250.80 o 12 6 0 2.33 -53.42 110.67 o 13 6 0 1546.54 1681.68 140.04 o 14 6 0 20.17 374.32 117.00 o 15 6 0 604.25 568.80 212.09 o 16 6 0 7.85 311.34 197.18 o 17 6 0 795.73 387.25 342.99 o 18 6 0 25.23 -320.90 320.90 o 1 7 0 15040.49 15797.21 230.21 o 2 7 0 112.61 198.17 70.79 o 3 7 0 8174.31 8200.61 249.13 o 4 7 0 53.15 -11.25 68.39 o 5 7 0 8579.03 7416.99 215.06 o 6 7 0 683.11 669.87 117.61 o 7 7 0 3368.50 3566.85 379.07 o 8 7 0 19.09 -20.72 83.89 o 9 7 0 3423.84 3086.53 385.67 o 10 7 0 2734.37 2844.01 224.88 o 11 7 0 4237.39 3888.10 283.10 o 12 7 0 3256.66 3117.43 161.75 o 13 7 0 1514.57 1628.44 143.89 o 14 7 0 1374.47 1267.14 204.98 o 15 7 0 396.59 361.02 200.57 o 16 7 0 1255.95 1270.12 247.57 o 17 7 0 15.42 -34.33 309.02 o 0 8 0 382.06 498.70 105.23 o 1 8 0 3272.14 3171.82 112.23 o 2 8 0 3582.52 3403.01 298.67 o 3 8 0 14.70 121.48 72.15 o 4 8 0 5.64 -27.93 71.82 o 5 8 0 3011.99 2821.11 165.64 o 6 8 0 2354.92 2267.15 152.65 o 7 8 0 2820.47 2852.98 125.70 o 8 8 0 645.18 730.05 119.31 o 9 8 0 1648.29 1324.18 124.07 o 10 8 0 317.99 195.12 104.21 o 11 8 0 1016.62 883.45 125.81 o 12 8 0 493.15 487.07 119.95 o 13 8 0 155.29 154.65 181.95 o 14 8 0 78.26 117.09 175.64 o 15 8 0 998.51 1056.32 219.63 o 16 8 0 2.82 166.42 310.64 o 17 8 0 514.06 451.05 367.97 o 1 9 0 991.38 1028.57 90.93 o 2 9 0 578.38 517.74 83.02 o 3 9 0 4126.42 4266.04 137.74 o 4 9 0 288.80 111.09 128.18 o 5 9 0 4803.40 4813.68 202.06 o 6 9 0 984.22 961.04 137.29 o 7 9 0 10329.94 9974.35 433.29 o 8 9 0 194.86 286.49 96.38 o 9 9 0 2520.39 2479.65 224.69 o 10 9 0 1023.55 974.41 114.69 o 11 9 0 7.12 -62.99 107.19 o 12 9 0 1264.26 1324.60 169.65 o 13 9 0 6.47 220.76 172.77 o 14 9 0 1229.44 1496.76 225.54 o 15 9 0 126.16 -32.53 303.56 o 16 9 0 1472.18 1539.39 370.38 o 0 10 0 301.47 265.69 112.18 o 1 10 0 0.33 62.21 79.60 o 2 10 0 67.66 41.93 82.89 o 3 10 0 47.11 -58.58 119.96 o 4 10 0 422.28 415.83 89.78 o 5 10 0 50.61 157.93 125.02 o 6 10 0 1451.80 1483.42 164.83 o 7 10 0 461.56 176.87 102.17 o 8 10 0 24.36 26.62 99.34 o 9 10 0 842.93 941.71 119.15 o 10 10 0 2.31 -29.80 107.99 o 11 10 0 946.37 650.81 164.96 o 12 10 0 4.69 -28.77 122.19 o 13 10 0 175.03 -182.90 182.90 o 14 10 0 34.84 15.57 178.62 o 15 10 0 153.06 0.00 341.53 o 1 11 0 32.85 6.63 84.42 o 2 11 0 214.55 362.24 126.58 o 3 11 0 1980.35 2042.95 125.83 o 4 11 0 1442.20 1439.49 145.68 o 5 11 0 1076.88 1110.56 159.69 o 6 11 0 319.25 105.54 143.23 o 7 11 0 505.81 579.05 108.68 o 8 11 0 2437.51 2250.44 145.73 o 9 11 0 130.86 164.30 190.29 o 10 11 0 1669.36 1669.80 145.17 o 11 11 0 114.55 76.41 250.42 o 12 11 0 972.13 1249.86 195.05 o 13 11 0 2.88 32.33 193.99 o 14 11 0 710.58 497.55 327.92 o 0 12 0 543.46 552.08 139.86 o 1 12 0 981.01 1032.77 114.74 o 2 12 0 147.84 -59.79 92.30 o 3 12 0 3565.86 3418.33 159.00 o 4 12 0 223.33 108.84 98.88 o 5 12 0 49.59 127.65 135.63 o 6 12 0 18.02 -41.26 140.28 o 7 12 0 0.60 -29.95 103.25 o 8 12 0 13.69 -17.97 104.42 o 9 12 0 77.46 298.94 122.29 o 10 12 0 2.05 249.88 124.85 o 11 12 0 89.76 263.02 127.73 o 12 12 0 93.79 -300.77 300.77 o 13 12 0 79.11 521.33 317.33 o 14 12 0 190.19 167.50 323.04 o 1 13 0 2424.00 2223.25 263.13 o 2 13 0 434.33 424.13 113.64 o 3 13 0 273.37 238.28 106.37 o 4 13 0 27.00 -47.19 106.88 o 5 13 0 2008.95 1721.87 209.77 o 6 13 0 1471.07 1720.60 198.18 o 7 13 0 1367.20 1495.55 276.68 o 8 13 0 1094.95 1248.05 143.83 o 9 13 0 390.02 368.21 132.02 o 10 13 0 605.55 827.81 137.98 o 11 13 0 114.48 251.23 262.15 o 12 13 0 1073.32 836.77 332.41 o 0 14 0 0.28 26.91 161.46 o 1 14 0 270.43 323.38 111.23 o 2 14 0 77.53 -4.81 108.90 o 3 14 0 39.73 123.79 110.24 o 4 14 0 16.55 247.51 109.02 o 5 14 0 127.86 262.70 129.03 o 6 14 0 1.30 24.57 117.95 o 7 14 0 728.36 799.19 140.92 o 8 14 0 114.81 99.58 172.84 o 9 14 0 256.56 -161.56 290.82 o 10 14 0 533.90 650.46 291.59 o 11 14 0 144.28 -198.95 304.29 o 1 15 0 627.47 556.88 132.42 o 2 15 0 76.21 99.19 138.89 o 3 15 0 1688.82 1485.49 281.69 o 4 15 0 931.71 1163.31 144.31 o 5 15 0 1940.79 2035.08 212.79 o 6 15 0 130.69 48.05 133.36 o 7 15 0 766.64 1011.30 282.73 o 8 15 0 714.00 751.60 314.10 o 9 15 0 336.25 -34.83 336.61 o 0 16 0 0.23 -75.24 193.49 o 1 16 0 32.26 -129.51 129.51 o 2 16 0 433.27 395.51 130.26 o 3 16 0 166.08 1041.53 271.23 o 4 16 0 532.36 187.22 286.34 o 5 16 0 164.97 -100.98 314.15 o 6 16 0 0.31 -34.43 286.93 o 7 16 0 352.59 1224.29 306.07 o 1 17 0 2050.51 2872.30 325.61 o 2 17 0 49.70 0.00 292.26 o 3 17 0 902.44 991.55 306.90 o 4 17 0 185.34 -287.10 287.10 o -19 1 1 149.78 -261.59 341.22 o -18 1 1 225.29 233.00 211.82 o -17 1 1 233.75 391.52 205.55 o -16 1 1 44.42 -121.36 121.36 o -15 1 1 2771.04 2770.21 195.07 o -14 1 1 303.48 446.30 348.98 o -13 1 1 282.43 178.90 117.61 o -12 1 1 328.94 381.30 101.36 o -11 1 1 1687.89 1463.95 108.87 o -10 1 1 4828.19 5106.07 156.52 o -9 1 1 3837.01 4216.28 202.69 o -8 1 1 3363.45 3523.66 78.29 o -7 1 1 7579.91 8050.89 279.28 o -6 1 1 10387.01 11119.68 393.43 o -5 1 1 1468.80 1408.19 68.79 o -4 1 1 8825.76 8852.29 227.41 o -3 1 1 2726.56 3058.51 81.37 o -2 1 1 48628.22 51751.48 549.98 o 1 1 1 2023.17 2052.08 83.51 o 2 1 1 64444.60 63807.66 2811.37 o 3 1 1 10149.37 10664.97 495.08 o 4 1 1 37528.20 38009.54 1620.55 o 5 1 1 6747.98 7124.18 295.50 o 6 1 1 30347.98 31214.63 1100.07 o 7 1 1 7134.39 7548.26 235.61 o 8 1 1 10725.20 10840.24 971.73 o 9 1 1 4789.58 4242.16 131.33 o 10 1 1 4893.96 4894.31 288.14 o 11 1 1 9179.90 8445.57 522.25 o 12 1 1 2977.80 3078.05 483.64 o 13 1 1 8836.51 8468.23 486.17 o 14 1 1 161.53 183.49 116.18 o 15 1 1 1065.98 1157.85 135.41 o 16 1 1 3.98 -38.89 194.45 o 17 1 1 615.51 631.43 221.00 o 18 1 1 16.47 361.20 304.76 o -19 2 1 11.47 561.44 297.91 o -18 2 1 119.32 -192.12 213.48 o -17 2 1 202.34 464.00 207.32 o -16 2 1 43.35 9.11 182.14 o -15 2 1 39.20 28.77 115.28 o -14 2 1 0.25 6.94 144.86 o -13 2 1 632.13 576.41 116.29 o -12 2 1 9.95 -79.03 94.15 o -11 2 1 258.83 128.18 93.01 o -10 2 1 40.41 4.72 81.57 o -9 2 1 3910.91 4211.79 347.38 o -8 2 1 76.05 39.61 51.64 o -7 2 1 5799.07 6119.66 205.77 o -6 2 1 189.37 123.43 49.85 o -5 2 1 5309.28 5676.53 185.71 o -4 2 1 6887.09 7227.47 162.76 o -3 2 1 49.86 80.16 41.45 o -2 2 1 4.03 -28.66 52.83 o -1 2 1 136.54 170.07 26.33 o 0 2 1 4861.87 4604.31 101.35 o 1 2 1 292.09 287.79 39.72 o 2 2 1 2835.68 2954.92 123.82 o 3 2 1 2016.49 2104.52 129.72 o 4 2 1 909.23 899.54 72.13 o 5 2 1 3323.75 3309.75 129.50 o 6 2 1 180.30 246.97 64.09 o 7 2 1 7438.02 7986.60 292.45 o 8 2 1 439.73 507.57 84.70 o 9 2 1 2848.74 2804.87 118.21 o 10 2 1 985.86 1107.91 103.80 o 11 2 1 816.30 758.46 104.01 o 12 2 1 868.73 932.92 117.28 o 13 2 1 177.35 151.51 112.36 o 14 2 1 402.17 450.13 120.13 o 15 2 1 268.98 180.69 180.69 o 16 2 1 39.81 -49.04 186.36 o 17 2 1 271.62 424.28 201.53 o 18 2 1 13.74 -68.23 295.67 o -19 3 1 641.55 1647.52 324.86 o -18 3 1 2.07 -215.04 311.80 o -17 3 1 952.83 1021.64 220.35 o -16 3 1 36.48 129.53 185.04 o -15 3 1 213.89 250.51 120.67 o -14 3 1 88.42 39.43 132.48 o -13 3 1 83.96 255.90 111.19 o -12 3 1 776.85 848.23 114.89 o -11 3 1 3973.46 4240.39 307.81 o -10 3 1 333.77 426.90 121.15 o -9 3 1 6112.62 6415.05 295.24 o -8 3 1 2576.65 2675.94 157.28 o -7 3 1 922.24 874.24 56.73 o -6 3 1 23363.22 24485.56 533.82 o -5 3 1 4835.92 5198.35 79.69 o -4 3 1 437.42 423.70 45.52 o -3 3 1 7411.54 7696.46 160.21 o -2 3 1 41258.78 41712.32 461.15 o -1 3 1 1019.05 990.61 40.00 o 0 3 1 9096.95 8638.47 144.37 o 1 3 1 3141.54 3091.09 92.37 o 2 3 1 10387.83 10179.66 388.23 o 3 3 1 836.01 872.84 47.32 o 4 3 1 36160.98 36618.75 1321.45 o 5 3 1 9770.56 10228.88 327.92 o 6 3 1 9976.51 9847.50 325.32 o 7 3 1 11449.13 11739.92 242.58 o 8 3 1 9598.44 10010.82 690.15 o 9 3 1 7440.13 7708.77 504.69 o 10 3 1 851.75 939.14 101.00 o 11 3 1 6492.28 6425.35 289.19 o 12 3 1 1080.46 840.75 224.86 o 13 3 1 4204.60 4335.21 172.06 o 14 3 1 624.72 552.14 258.86 o 15 3 1 401.15 394.73 192.78 o 16 3 1 18.10 -49.77 189.11 o 17 3 1 444.51 419.27 215.01 o 18 3 1 41.33 368.50 299.41 o -19 4 1 47.96 -141.64 330.50 o -18 4 1 291.20 -361.48 361.48 o -17 4 1 48.23 255.46 194.14 o -16 4 1 573.60 170.28 217.57 o -15 4 1 9.99 108.69 120.38 o -14 4 1 56.08 -96.44 112.39 o -13 4 1 1606.39 1771.65 172.54 o -12 4 1 43.51 -26.62 100.13 o -11 4 1 1749.56 1833.35 145.85 o -10 4 1 735.17 1072.03 214.59 o -9 4 1 1213.07 1218.85 145.69 o -8 4 1 8.89 -81.27 81.27 o -7 4 1 10147.46 9699.98 222.85 o -6 4 1 270.51 260.19 66.10 o -5 4 1 5499.08 5533.20 86.38 o -4 4 1 1405.89 1440.27 108.65 o -3 4 1 73.67 101.24 71.89 o -2 4 1 878.32 849.28 46.63 o -1 4 1 12248.22 11767.38 207.20 o 0 4 1 22072.28 23028.38 357.89 o 1 4 1 1358.67 1638.81 77.32 o 2 4 1 1253.91 1277.13 51.30 o 3 4 1 11901.17 11980.03 384.37 o 4 4 1 288.17 278.33 48.43 o 5 4 1 594.55 585.39 56.27 o 6 4 1 66.41 -17.97 93.26 o 7 4 1 663.19 483.36 111.89 o 8 4 1 187.96 263.84 84.22 o 9 4 1 645.85 730.41 263.29 o 10 4 1 239.39 406.48 128.81 o 11 4 1 3268.56 3569.88 251.28 o 12 4 1 1775.09 2059.19 206.09 o 13 4 1 2746.39 2630.62 154.60 o 14 4 1 229.08 198.85 119.07 o 15 4 1 976.14 1164.24 215.94 o 16 4 1 332.68 -91.41 203.14 o 17 4 1 81.32 -32.61 326.10 o 18 4 1 247.21 339.79 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