#------------------------------------------------------------------------------ #$Date: 2016-04-03 04:50:20 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181197 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/76/2227624.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2227624_Fobs loop_ _publ_author_name 'R\'ios-Sanchez, Ra\'ul' 'Hern\'andez-Ortega, Sim\'on' 'Morales-Morales, David' 'Avila-Sorrosa, Alcives' _publ_section_title ; [2-(Diphenylphosphanyl)benzenethiolato-\k^2^P,S](pyridine-2-thiolato-\kS)(triphenylphosphine-\kP)palladium(II) ; _journal_coeditor_code HY2339 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1170 _journal_page_last m1171 _journal_volume 66 _journal_year 2010 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 83.623 _cell_angle_beta 76.379 _cell_angle_gamma 75.135 _cell_length_a 11.3990 _cell_length_b 12.1780 _cell_length_c 13.4670 _exptl_crystal_F_000 788.00 _reflns_d_resolution_high 0.8295 _cod_data_source_file hy2339Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' sir97 ---- 250MMD06 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 213.43 _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 0 784.92 725.93 28.98 o 2 0 0 25635.71 29287.74 784.72 o 3 0 0 110.43 142.07 11.97 o 4 0 0 198.89 192.81 15.30 o 5 0 0 1794.77 1875.34 63.03 o 6 0 0 916.71 824.60 59.19 o 7 0 0 914.15 797.68 37.49 o 8 0 0 589.02 625.30 35.72 o 9 0 0 23.47 6.61 24.28 o 10 0 0 85.49 34.80 29.35 o 11 0 0 20.64 10.42 29.95 o 12 0 0 58.20 83.33 35.93 o -12 1 0 297.94 237.28 44.98 o -11 1 0 53.14 74.10 35.94 o -10 1 0 265.11 257.42 44.20 o -9 1 0 3.73 9.53 22.96 o -8 1 0 425.58 398.32 52.58 o -7 1 0 872.46 864.84 39.21 o -6 1 0 3779.53 3669.37 114.13 o -5 1 0 6871.50 7160.95 204.55 o -4 1 0 3744.45 3668.45 108.63 o -3 1 0 1904.98 1732.34 54.54 o -2 1 0 2520.32 2774.09 100.16 o -1 1 0 11629.38 13280.34 436.16 o 0 1 0 382.51 534.67 17.00 o 1 1 0 11265.53 13346.36 436.02 o 2 1 0 557.93 554.16 20.28 o 3 1 0 9573.00 9963.97 273.27 o 4 1 0 16.77 38.96 9.80 o 5 1 0 42.64 25.36 10.30 o 6 1 0 9.98 2.87 9.85 o 7 1 0 1601.37 1508.38 59.03 o 8 1 0 13.80 19.50 20.84 o 9 1 0 11.47 41.22 30.42 o 10 1 0 15.35 62.44 25.81 o 11 1 0 0.20 -6.75 25.96 o 12 1 0 48.15 35.35 29.39 o 13 1 0 74.72 67.11 33.77 o -12 2 0 4.48 18.57 32.85 o -11 2 0 833.28 847.08 147.85 o -10 2 0 20.00 -1.43 26.14 o -9 2 0 515.93 613.59 56.30 o -8 2 0 123.17 120.42 33.64 o -7 2 0 3256.36 3185.00 134.89 o -6 2 0 1622.84 1494.14 88.66 o -5 2 0 8709.93 8330.07 236.76 o -4 2 0 6658.27 6712.92 191.36 o -3 2 0 2331.74 2367.54 71.85 o -2 2 0 723.49 711.27 26.20 o -1 2 0 4530.80 4912.60 167.64 o 0 2 0 920.35 885.36 28.85 o 1 2 0 1650.74 1605.73 48.68 o 2 2 0 1986.67 1984.67 59.59 o 3 2 0 1033.67 1001.92 55.60 o 4 2 0 967.56 957.11 36.40 o 5 2 0 329.30 316.03 25.92 o 6 2 0 906.65 725.55 41.04 o 7 2 0 194.33 189.26 21.03 o 8 2 0 1749.58 1602.49 63.41 o 9 2 0 14.33 -4.17 15.47 o 10 2 0 368.67 402.21 37.50 o 11 2 0 48.13 50.28 28.54 o 12 2 0 254.77 307.30 49.93 o 13 2 0 314.63 370.13 56.14 o -12 3 0 488.06 544.04 66.49 o -11 3 0 72.64 78.25 46.48 o -10 3 0 1178.47 1399.13 88.46 o -9 3 0 0.23 -20.52 20.52 o -8 3 0 738.22 825.00 129.16 o -7 3 0 6.67 -16.74 16.74 o -6 3 0 1345.53 1113.78 62.08 o -5 3 0 69.40 136.92 23.70 o -4 3 0 7286.39 7807.20 221.68 o -3 3 0 15.33 0.43 6.94 o -2 3 0 29.48 45.42 10.65 o -1 3 0 39.77 27.29 9.25 o 0 3 0 11673.47 13598.67 369.58 o 1 3 0 1930.49 2215.25 66.78 o 2 3 0 929.45 968.77 34.04 o 3 3 0 1286.51 1296.25 44.01 o 4 3 0 1.43 1.12 7.64 o 5 3 0 83.68 110.36 15.36 o 6 3 0 163.58 146.78 18.14 o 7 3 0 3010.92 2754.13 92.20 o 8 3 0 96.75 141.86 20.92 o 9 3 0 3214.22 2959.51 103.56 o 10 3 0 187.58 181.94 31.52 o 11 3 0 314.04 287.10 47.90 o 12 3 0 239.57 240.62 44.30 o 13 3 0 347.10 423.55 64.66 o -11 4 0 366.92 443.78 59.49 o -10 4 0 13.45 27.22 24.95 o -9 4 0 632.88 700.66 57.48 o -8 4 0 225.73 192.43 34.45 o -7 4 0 177.79 215.48 35.60 o -6 4 0 118.39 99.32 25.15 o -5 4 0 1459.69 1385.09 70.93 o -4 4 0 1.67 -0.40 12.32 o -3 4 0 4107.02 4034.18 121.72 o -2 4 0 43.25 60.63 11.40 o -1 4 0 82.61 95.26 27.47 o 0 4 0 283.90 260.68 16.97 o 1 4 0 1502.62 1489.09 49.54 o 2 4 0 14839.92 17252.15 469.21 o 3 4 0 5151.46 5292.44 152.24 o 4 4 0 4911.64 5087.48 148.38 o 5 4 0 2455.61 2413.79 78.56 o 6 4 0 3960.97 3908.01 121.41 o 7 4 0 454.75 397.62 27.02 o 8 4 0 3010.29 2937.42 100.31 o 9 4 0 154.90 196.79 32.14 o 10 4 0 812.47 899.13 49.19 o 11 4 0 2.16 -0.19 21.22 o 12 4 0 168.08 166.70 37.91 o 13 4 0 17.89 55.81 35.78 o -11 5 0 2.86 8.53 28.57 o -10 5 0 188.64 270.23 73.45 o -9 5 0 160.57 143.36 34.51 o -8 5 0 99.57 191.78 85.15 o -7 5 0 78.22 124.68 29.21 o -6 5 0 1.57 12.18 19.23 o -5 5 0 6.39 29.88 20.32 o -4 5 0 3077.25 2891.20 93.96 o -3 5 0 385.31 380.38 27.07 o -2 5 0 2575.94 2463.32 80.04 o -1 5 0 5.32 4.82 9.42 o 0 5 0 1285.35 1148.61 42.93 o 1 5 0 69.69 91.57 16.78 o 2 5 0 19928.05 21460.54 583.27 o 3 5 0 2493.44 2622.17 83.12 o 4 5 0 5393.18 5216.62 164.59 o 5 5 0 3026.91 3029.12 96.35 o 6 5 0 39.67 37.91 17.67 o 7 5 0 721.06 655.09 52.98 o 8 5 0 797.87 788.16 40.90 o 9 5 0 1378.83 1345.48 60.57 o 10 5 0 886.38 802.69 46.98 o 11 5 0 175.54 184.29 30.83 o 12 5 0 8.29 65.07 34.76 o 13 5 0 22.66 9.96 42.78 o -10 6 0 118.30 162.36 42.35 o -9 6 0 64.65 64.46 30.52 o -8 6 0 110.71 145.40 37.53 o -7 6 0 41.68 24.22 23.90 o -6 6 0 318.16 336.92 44.54 o -5 6 0 600.83 722.02 53.08 o -4 6 0 252.43 251.01 24.31 o -3 6 0 4756.22 4669.52 143.43 o -2 6 0 243.41 225.85 38.43 o -1 6 0 8363.95 8440.46 240.65 o 0 6 0 124.60 119.59 16.95 o 1 6 0 4123.22 3684.13 113.46 o 2 6 0 3163.40 3117.27 98.09 o 3 6 0 7543.50 7128.21 205.21 o 4 6 0 244.91 283.38 24.17 o 5 6 0 4071.23 3924.45 122.34 o 6 6 0 303.22 310.41 38.55 o 7 6 0 3.05 9.62 23.55 o 8 6 0 502.21 478.47 34.90 o 9 6 0 377.20 375.86 42.75 o 10 6 0 59.68 64.08 22.21 o 11 6 0 327.45 357.09 38.67 o 12 6 0 3.44 -7.49 29.88 o 13 6 0 0.92 40.82 49.20 o -9 7 0 351.97 415.44 55.88 o -8 7 0 343.59 431.63 63.44 o -7 7 0 705.15 730.94 65.03 o -6 7 0 250.57 259.85 42.49 o -5 7 0 793.98 734.44 56.47 o -4 7 0 1107.97 1138.23 114.62 o -3 7 0 1647.24 1705.72 93.94 o -2 7 0 5803.09 5832.25 175.34 o -1 7 0 288.77 329.57 28.08 o 0 7 0 2955.77 2818.20 93.15 o 1 7 0 73.10 86.11 15.52 o 2 7 0 65.69 29.88 16.05 o 3 7 0 86.42 96.89 16.43 o 4 7 0 1315.21 1269.13 51.32 o 5 7 0 4.09 15.16 13.08 o 6 7 0 206.01 201.28 24.02 o 7 7 0 50.17 65.91 18.56 o 8 7 0 1.87 38.99 27.41 o 9 7 0 9.43 27.28 24.45 o 10 7 0 260.31 262.48 44.29 o 11 7 0 186.34 186.65 39.26 o 12 7 0 54.45 9.87 42.34 o -9 8 0 16.84 68.23 33.20 o -8 8 0 669.87 801.91 110.38 o -7 8 0 158.47 109.15 37.02 o -6 8 0 579.49 605.50 63.59 o -5 8 0 584.02 668.62 90.70 o -4 8 0 24.55 2.36 56.01 o -3 8 0 330.62 376.56 33.15 o -2 8 0 3578.45 3385.50 112.16 o -1 8 0 1174.37 1067.85 66.73 o 0 8 0 940.39 1008.67 45.52 o 1 8 0 7.49 38.48 13.72 o 2 8 0 280.24 245.50 28.36 o 3 8 0 130.17 171.59 22.23 o 4 8 0 16.94 28.43 16.15 o 5 8 0 720.44 793.58 59.90 o 6 8 0 59.43 25.90 25.26 o 7 8 0 429.08 451.28 35.84 o 8 8 0 82.03 91.67 21.23 o 9 8 0 66.57 84.60 23.49 o 10 8 0 102.86 135.99 38.35 o 11 8 0 495.47 605.68 98.89 o 12 8 0 116.84 92.12 38.80 o -8 9 0 2.68 47.60 34.43 o -7 9 0 716.10 770.04 70.15 o -6 9 0 35.39 8.92 31.56 o -5 9 0 54.03 48.72 29.38 o -4 9 0 334.80 252.59 44.03 o -3 9 0 45.84 102.98 40.28 o -2 9 0 24.94 35.04 18.67 o -1 9 0 403.65 350.95 33.02 o 0 9 0 46.91 71.06 19.24 o 1 9 0 350.00 406.38 38.33 o 2 9 0 298.71 389.42 30.97 o 3 9 0 264.04 265.82 27.85 o 4 9 0 1245.50 1185.29 61.95 o 5 9 0 539.05 544.94 36.56 o 6 9 0 1453.90 1417.13 90.15 o 7 9 0 340.77 344.11 40.68 o 8 9 0 1183.43 1181.98 68.43 o 9 9 0 150.81 118.04 35.57 o 10 9 0 1119.17 1018.39 76.03 o 11 9 0 55.31 48.07 34.36 o 12 9 0 854.28 819.54 75.91 o -7 10 0 39.34 60.57 33.46 o -6 10 0 110.73 103.05 108.86 o -5 10 0 66.97 86.19 34.19 o -4 10 0 46.91 46.58 29.70 o -3 10 0 5.46 33.09 49.39 o -2 10 0 147.58 158.64 27.58 o -1 10 0 95.13 74.73 81.45 o 0 10 0 949.08 912.54 52.62 o 1 10 0 303.58 417.23 42.39 o 2 10 0 471.97 434.79 47.27 o 3 10 0 895.93 790.05 43.54 o 4 10 0 578.79 676.62 41.30 o 5 10 0 1786.74 1741.43 106.88 o 6 10 0 2058.90 2170.10 84.94 o 7 10 0 1828.30 1955.51 80.77 o 8 10 0 98.81 125.19 35.56 o 9 10 0 344.10 370.35 63.16 o 10 10 0 3.60 18.45 31.94 o 11 10 0 438.67 434.79 60.92 o -6 11 0 67.73 38.19 33.97 o -5 11 0 126.28 176.84 58.95 o -4 11 0 28.62 -5.12 41.45 o -3 11 0 7.48 9.10 29.69 o -2 11 0 6.19 5.41 31.76 o -1 11 0 810.19 798.07 46.49 o 0 11 0 15.18 56.09 45.77 o 1 11 0 2371.64 2304.19 88.93 o 2 11 0 99.79 168.22 47.71 o 3 11 0 829.98 818.44 49.26 o 4 11 0 753.16 748.28 45.03 o 5 11 0 425.89 420.47 40.56 o 6 11 0 770.79 797.15 47.81 o 7 11 0 818.98 826.65 101.89 o 8 11 0 784.13 890.18 70.32 o 9 11 0 32.28 36.35 33.23 o 10 11 0 83.43 66.51 40.52 o -4 12 0 206.51 258.89 48.87 o -3 12 0 80.02 24.93 31.72 o -2 12 0 217.27 254.67 64.22 o -1 12 0 17.27 38.23 24.21 o 0 12 0 1434.39 1469.33 84.30 o 1 12 0 0.04 25.73 22.11 o 2 12 0 1555.80 1909.40 312.22 o 3 12 0 39.72 31.58 26.74 o 4 12 0 112.00 124.61 29.83 o 5 12 0 21.06 23.15 22.18 o 6 12 0 47.10 89.29 36.27 o 7 12 0 8.83 -13.93 30.26 o 8 12 0 54.61 72.60 37.56 o 9 12 0 11.65 -14.94 28.96 o -3 13 0 299.64 284.68 117.40 o -2 13 0 35.48 -13.55 43.87 o -1 13 0 249.52 1735.21 143.47 o 0 13 0 147.50 117.80 30.65 o 1 13 0 544.85 590.94 48.13 o 2 13 0 88.73 81.80 30.68 o 3 13 0 451.10 477.66 48.95 o 4 13 0 4.33 44.00 40.40 o 5 13 0 62.48 64.52 36.27 o 6 13 0 21.11 36.41 47.03 o 7 13 0 133.92 150.93 56.66 o 8 13 0 35.69 45.72 57.48 o 0 14 0 51.72 -5.72 38.35 o 1 14 0 25.98 54.87 36.19 o 2 14 0 63.55 86.81 40.53 o 3 14 0 189.85 221.72 53.94 o 4 14 0 95.24 9.58 54.10 o 5 14 0 57.09 113.75 55.52 o 6 14 0 95.86 49.75 50.94 o -6 -14 1 57.95 160.51 61.01 o -5 -14 1 55.80 43.71 50.73 o -4 -14 1 49.26 37.39 47.24 o -3 -14 1 38.62 76.52 39.43 o -2 -14 1 134.03 134.58 40.73 o -1 -14 1 46.06 75.40 47.73 o 0 -14 1 0.97 5.59 39.81 o -8 -13 1 34.14 -14.10 34.67 o -7 -13 1 0.05 -14.97 42.94 o -6 -13 1 6.57 27.16 45.17 o -5 -13 1 33.17 71.59 38.09 o -4 -13 1 70.53 49.86 33.69 o -3 -13 1 36.89 40.18 34.14 o -2 -13 1 619.87 628.17 65.63 o -1 -13 1 122.21 124.73 35.26 o 0 -13 1 156.84 219.43 35.81 o 1 -13 1 121.43 103.27 40.54 o 2 -13 1 277.02 366.85 57.11 o -9 -12 1 143.58 126.49 61.01 o -8 -12 1 50.00 29.94 50.24 o -7 -12 1 364.85 469.22 89.86 o -6 -12 1 11.33 27.91 33.96 o -5 -12 1 208.20 262.01 44.15 o -4 -12 1 11.97 29.79 22.83 o -3 -12 1 764.90 771.21 46.82 o -2 -12 1 0.09 -13.66 20.83 o -1 -12 1 1308.01 1256.47 75.04 o 0 -12 1 0.03 3.56 23.24 o 1 -12 1 582.92 664.71 51.02 o 2 -12 1 2.34 23.42 47.11 o 3 -12 1 322.67 327.38 71.03 o 4 -12 1 365.26 459.99 63.68 o -10 -11 1 6.70 72.88 46.48 o -9 -11 1 117.20 118.00 55.03 o -8 -11 1 426.76 415.95 56.04 o -7 -11 1 589.52 602.46 74.08 o -6 -11 1 1033.96 1004.24 55.67 o -5 -11 1 1308.93 1258.08 109.89 o -4 -11 1 625.72 588.99 41.71 o -3 -11 1 818.93 781.47 45.90 o -2 -11 1 1724.30 1663.56 71.20 o -1 -11 1 54.28 56.74 24.05 o 0 -11 1 1396.39 1327.27 62.09 o 1 -11 1 2.56 39.97 21.29 o 2 -11 1 11.33 16.91 20.33 o 3 -11 1 0.25 28.17 24.32 o 4 -11 1 200.04 190.90 62.32 o 5 -11 1 113.99 158.40 43.39 o 6 -11 1 78.15 64.11 36.59 o -11 -10 1 12.01 -14.97 35.26 o -10 -10 1 197.85 193.22 61.99 o -9 -10 1 7.30 26.03 33.48 o -8 -10 1 689.99 729.72 62.85 o -7 -10 1 1189.89 1149.42 58.18 o -6 -10 1 2194.64 2124.76 117.48 o -5 -10 1 743.20 839.86 47.11 o -4 -10 1 2450.17 2358.37 88.64 o -3 -10 1 637.97 609.63 39.62 o -2 -10 1 858.19 778.69 50.85 o -1 -10 1 1002.76 976.88 58.89 o 0 -10 1 137.65 138.03 28.69 o 1 -10 1 192.48 218.16 51.75 o 2 -10 1 77.24 91.40 22.50 o 3 -10 1 180.26 166.95 35.91 o 4 -10 1 23.14 -8.76 38.32 o 5 -10 1 259.73 266.35 100.94 o 6 -10 1 2.60 49.52 34.28 o 7 -10 1 159.13 157.75 42.53 o -11 -9 1 529.58 507.44 62.99 o -10 -9 1 109.55 152.34 55.60 o -9 -9 1 1008.46 863.93 66.83 o -8 -9 1 265.85 202.05 33.43 o -7 -9 1 1729.55 1692.39 79.76 o -6 -9 1 258.22 355.12 41.26 o -5 -9 1 150.19 174.14 26.55 o -4 -9 1 3.51 9.14 14.68 o -3 -9 1 8.97 14.24 15.15 o -2 -9 1 56.17 21.76 27.43 o -1 -9 1 497.08 573.21 44.60 o 0 -9 1 1757.14 1684.03 66.97 o 1 -9 1 64.94 73.66 19.92 o 2 -9 1 16.51 13.25 16.04 o 3 -9 1 4.22 15.32 24.24 o 4 -9 1 75.19 85.78 40.71 o 5 -9 1 8.46 -5.44 27.82 o 6 -9 1 653.30 831.23 72.04 o 7 -9 1 16.79 28.20 33.70 o 8 -9 1 366.36 527.26 67.06 o -12 -8 1 343.41 308.07 52.79 o -11 -8 1 136.03 116.35 55.68 o -10 -8 1 114.55 177.02 40.75 o -9 -8 1 229.17 273.80 34.06 o -8 -8 1 438.91 499.15 51.86 o -7 -8 1 9.60 16.85 23.02 o -6 -8 1 327.55 394.35 34.70 o -5 -8 1 265.35 230.24 26.31 o -4 -8 1 63.15 49.96 16.65 o -3 -8 1 48.63 64.12 16.32 o -2 -8 1 47.91 60.36 15.24 o -1 -8 1 608.51 524.36 49.43 o 0 -8 1 1040.23 1067.72 47.60 o 1 -8 1 3197.51 3340.15 146.55 o 2 -8 1 515.53 574.60 51.92 o 3 -8 1 305.30 518.39 121.70 o 4 -8 1 265.11 270.11 41.38 o 5 -8 1 61.60 75.20 29.07 o 6 -8 1 143.60 169.17 38.74 o 7 -8 1 1406.65 1595.34 95.96 o 8 -8 1 34.70 89.56 61.23 o 9 -8 1 285.30 269.28 87.33 o -12 -7 1 85.11 93.10 36.99 o -11 -7 1 383.64 370.19 53.24 o -10 -7 1 37.04 7.79 34.21 o -9 -7 1 8.93 -8.85 30.51 o -8 -7 1 386.10 377.12 35.07 o -7 -7 1 119.49 155.37 25.33 o -6 -7 1 74.05 85.66 23.67 o -5 -7 1 2130.35 2003.14 73.05 o -4 -7 1 820.16 827.61 53.23 o -3 -7 1 1404.12 1321.65 52.80 o -2 -7 1 0.54 5.47 11.62 o -1 -7 1 1583.63 1621.14 60.26 o 0 -7 1 319.00 321.28 27.48 o 1 -7 1 6143.15 6410.58 190.12 o 2 -7 1 2955.50 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