#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2207880.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_2207880_Fobs loop_ _publ_author_name 'Shaheen, Farkhanda' 'Najam-Ul-Haq, Muhammad' 'Badshah, Amin' 'Wurst, Klaus' 'Ali, Saqib' _publ_section_title ; Chloro(pyrimidine-2-thiolato-\k^2^N,S)(triphenylphosphine-\kP)palladium(II) methanol hemisolvate ; _journal_coeditor_code SJ6164 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m138 _journal_page_last m140 _journal_volume 62 _journal_year 2006 _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 102.617 _cell_angle_gamma 90.000 _cell_length_a 16.1340 _cell_length_b 9.7020 _cell_length_c 29.0480 _exptl_crystal_F_000 2136.00 _reflns_d_resolution_high 0.7696 _[local]_cod_data_source_file sj6164Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' p in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 393.53 _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 78526.37 73452.46 1529.85 o 4 0 0 81870.45 73712.81 2032.25 o 5 0 0 26086.32 25221.71 394.02 o 6 0 0 36634.70 37384.73 560.61 o 7 0 0 11500.39 11490.23 176.90 o 8 0 0 11990.08 12002.42 163.34 o 9 0 0 39019.22 39784.77 570.97 o 10 0 0 146.03 202.79 9.23 o 11 0 0 3381.60 3438.73 65.02 o 12 0 0 3166.61 3307.19 66.29 o 13 0 0 91.85 57.03 17.00 o 14 0 0 3220.11 3236.14 112.10 o 15 0 0 852.92 854.34 149.64 o 16 0 0 2896.69 2926.83 122.93 o 17 0 0 455.59 481.63 66.86 o 18 0 0 1320.09 1423.75 94.22 o 19 0 0 65.06 251.36 59.00 o 20 0 0 2133.22 2039.13 164.12 o 2 1 0 1275.52 1351.97 17.26 o 3 1 0 1317.78 1076.79 24.95 o 4 1 0 13206.59 12247.60 139.97 o 5 1 0 4838.70 4483.48 51.05 o 6 1 0 11535.55 11213.29 122.00 o 7 1 0 6058.50 6170.66 84.20 o 8 1 0 4809.52 4175.61 50.19 o 9 1 0 345.08 277.75 7.77 o 10 1 0 5023.70 5057.54 60.65 o 11 1 0 331.91 388.44 10.42 o 12 1 0 1.56 12.27 9.75 o 13 1 0 2177.59 2209.32 41.13 o 14 1 0 1151.29 1169.14 58.30 o 15 1 0 3312.99 3347.37 89.85 o 16 1 0 1096.36 1150.04 56.05 o 17 1 0 2379.53 2467.88 99.66 o 18 1 0 2.26 0.00 40.88 o 19 1 0 2007.19 1936.15 113.34 o 20 1 0 230.11 222.38 57.19 o 0 2 0 39305.40 37968.54 644.75 o 1 2 0 602.89 605.52 13.73 o 2 2 0 2002.87 2400.29 30.73 o 3 2 0 1399.09 1391.23 22.35 o 4 2 0 2355.39 2089.01 25.65 o 5 2 0 11303.89 11084.15 112.06 o 6 2 0 22.40 44.43 4.78 o 7 2 0 1161.85 1093.07 24.00 o 8 2 0 1167.97 1135.94 37.93 o 9 2 0 3106.21 2921.42 40.29 o 10 2 0 1306.86 1369.91 29.98 o 11 2 0 2.77 17.53 8.33 o 12 2 0 1967.48 1979.89 67.04 o 13 2 0 46.97 51.72 9.96 o 14 2 0 31.17 46.71 20.55 o 15 2 0 47.72 60.32 26.01 o 16 2 0 1058.64 957.84 39.04 o 17 2 0 199.74 244.03 64.39 o 18 2 0 752.44 828.78 61.25 o 19 2 0 1.17 0.00 79.82 o 20 2 0 636.12 730.62 75.66 o 1 3 0 1403.72 1334.04 17.33 o 2 3 0 1226.97 1286.04 17.94 o 3 3 0 881.46 934.14 13.23 o 4 3 0 1210.85 1275.44 18.19 o 5 3 0 199.57 223.12 7.51 o 6 3 0 3.68 45.79 4.59 o 7 3 0 2511.53 2655.36 31.53 o 8 3 0 299.62 279.66 15.51 o 9 3 0 1449.52 1534.63 24.96 o 10 3 0 2214.39 2302.35 54.64 o 11 3 0 1047.74 1047.18 28.00 o 12 3 0 2520.67 2520.51 60.59 o 13 3 0 553.83 545.99 21.42 o 14 3 0 61.92 119.04 14.42 o 15 3 0 119.52 119.55 18.23 o 16 3 0 190.78 196.69 26.51 o 17 3 0 88.11 62.65 52.74 o 18 3 0 57.84 105.59 99.04 o 19 3 0 35.19 30.53 61.68 o 0 4 0 32736.96 29533.13 663.79 o 1 4 0 383.84 428.54 8.58 o 2 4 0 8016.70 7494.57 89.13 o 3 4 0 5638.54 5748.70 69.82 o 4 4 0 105.67 91.53 5.40 o 5 4 0 11188.89 11609.47 133.24 o 6 4 0 1757.25 1871.22 24.74 o 7 4 0 5815.28 5774.57 60.76 o 8 4 0 763.21 768.17 13.16 o 9 4 0 13041.83 13314.39 174.49 o 10 4 0 284.47 322.14 13.52 o 11 4 0 1615.62 1475.30 58.14 o 12 4 0 90.24 68.73 13.18 o 13 4 0 1.07 10.55 26.84 o 14 4 0 1474.78 1575.77 122.53 o 15 4 0 73.42 169.75 42.71 o 16 4 0 30.14 7.55 24.29 o 17 4 0 0.46 34.04 114.24 o 18 4 0 343.43 314.33 55.51 o 19 4 0 2.81 59.30 56.94 o 1 5 0 62118.04 59096.89 1603.50 o 2 5 0 5708.92 5462.96 74.49 o 3 5 0 16728.48 16202.38 202.72 o 4 5 0 5813.51 5801.74 71.88 o 5 5 0 2907.22 2754.78 47.92 o 6 5 0 2403.77 2439.37 32.67 o 7 5 0 2567.92 2706.70 38.83 o 8 5 0 4216.85 4096.41 53.04 o 9 5 0 41.86 48.77 6.72 o 10 5 0 992.36 956.89 31.81 o 11 5 0 798.89 777.93 34.03 o 12 5 0 228.80 171.33 18.18 o 13 5 0 514.93 446.69 40.43 o 14 5 0 737.78 870.18 42.92 o 15 5 0 51.15 21.32 18.99 o 16 5 0 111.93 126.58 38.09 o 17 5 0 264.90 284.92 43.90 o 18 5 0 0.41 32.78 31.51 o 0 6 0 66173.46 65767.50 1581.53 o 1 6 0 1671.18 1609.43 34.79 o 2 6 0 23349.06 23021.58 543.18 o 3 6 0 18654.96 18444.94 245.49 o 4 6 0 4821.86 4976.12 63.91 o 5 6 0 10284.77 10598.83 136.11 o 6 6 0 2465.44 2334.77 35.75 o 7 6 0 5002.68 4839.95 72.94 o 8 6 0 274.84 283.42 9.58 o 9 6 0 3958.49 3942.64 75.30 o 10 6 0 18.52 19.14 9.17 o 11 6 0 25.92 19.08 18.22 o 12 6 0 185.04 189.91 30.84 o 13 6 0 486.85 458.27 27.24 o 14 6 0 89.25 107.22 31.32 o 15 6 0 16.74 9.58 19.72 o 16 6 0 203.99 185.03 25.06 o 17 6 0 45.83 37.92 35.40 o 1 7 0 13770.41 13725.77 240.32 o 2 7 0 1520.05 1477.24 72.10 o 3 7 0 3157.98 3086.74 51.75 o 4 7 0 4164.66 4255.46 68.33 o 5 7 0 6.55 22.13 13.22 o 6 7 0 3022.55 3159.60 63.50 o 7 7 0 8.04 60.10 18.90 o 8 7 0 4350.30 4417.80 67.71 o 9 7 0 561.56 626.64 17.13 o 10 7 0 1519.48 1516.02 71.04 o 11 7 0 233.96 256.30 26.39 o 12 7 0 3.90 11.32 17.00 o 13 7 0 422.68 466.08 32.69 o 14 7 0 410.78 446.17 30.62 o 15 7 0 484.09 436.87 47.08 o 16 7 0 28.58 24.05 39.97 o 17 7 0 404.88 300.63 55.84 o 0 8 0 5225.35 5773.07 154.28 o 1 8 0 247.96 253.60 28.96 o 2 8 0 1467.48 1505.77 44.74 o 3 8 0 140.38 133.66 17.56 o 4 8 0 22.59 6.50 24.93 o 5 8 0 10.97 38.19 6.90 o 6 8 0 6.49 67.42 15.10 o 7 8 0 0.58 21.43 9.23 o 8 8 0 125.02 172.52 17.31 o 9 8 0 780.51 728.88 26.23 o 10 8 0 552.87 625.26 58.46 o 11 8 0 0.40 15.97 19.51 o 12 8 0 230.45 269.28 21.37 o 13 8 0 508.64 456.76 31.09 o 14 8 0 0.44 9.70 27.59 o 15 8 0 15.65 0.00 46.48 o 1 9 0 1190.06 1201.24 33.76 o 2 9 0 925.33 853.11 53.19 o 3 9 0 1503.08 1467.81 96.72 o 4 9 0 975.03 1050.25 32.76 o 5 9 0 114.34 88.53 14.45 o 6 9 0 513.36 456.33 77.14 o 7 9 0 303.62 325.85 41.39 o 8 9 0 76.80 41.31 51.76 o 9 9 0 457.80 492.36 39.69 o 10 9 0 67.15 70.81 21.72 o 11 9 0 790.10 709.71 53.44 o 12 9 0 8.68 0.00 23.49 o 13 9 0 1.41 103.87 74.91 o 0 10 0 3207.28 3311.49 111.91 o 1 10 0 532.67 584.95 30.34 o 2 10 0 1045.83 1045.29 36.63 o 3 10 0 1088.99 1119.75 38.98 o 4 10 0 230.71 253.06 67.22 o 5 10 0 766.37 800.40 82.68 o 6 10 0 1433.02 1492.18 72.50 o 7 10 0 733.38 701.96 30.21 o 8 10 0 61.32 46.67 37.13 o 9 10 0 242.21 237.91 27.94 o 10 10 0 730.91 736.92 59.71 o 11 10 0 5.12 21.63 68.11 o 12 10 0 207.14 96.18 69.72 o 1 11 0 4140.88 4193.21 213.96 o 2 11 0 703.82 717.12 43.12 o 3 11 0 1067.84 1110.98 44.82 o 4 11 0 597.51 753.67 133.10 o 5 11 0 199.16 168.94 23.45 o 6 11 0 1484.04 1537.03 128.18 o 7 11 0 61.82 19.48 27.65 o 8 11 0 1222.79 1367.95 69.78 o 9 11 0 118.36 48.09 78.66 o 0 12 0 2850.34 3110.36 160.36 o 1 12 0 216.60 165.06 31.47 o 2 12 0 1901.66 1789.52 71.97 o 3 12 0 301.37 214.22 35.20 o 4 12 0 249.97 206.65 54.87 o 5 12 0 629.98 602.38 54.87 o 6 12 0 22.16 57.67 49.97 o -20 1 1 122.56 203.59 156.70 o -19 1 1 231.75 266.98 42.78 o -18 1 1 1252.84 1202.95 158.31 o -17 1 1 118.25 199.59 47.72 o -16 1 1 5152.17 5613.06 179.17 o -15 1 1 647.34 604.54 64.20 o -14 1 1 15048.62 15443.64 291.42 o -13 1 1 1214.16 1241.71 54.42 o -12 1 1 5592.91 5626.15 80.77 o -11 1 1 4639.14 4833.46 96.61 o -10 1 1 9423.99 8982.03 109.81 o -9 1 1 1746.24 1736.11 40.56 o -8 1 1 10141.74 10100.84 111.96 o -7 1 1 3232.32 2983.83 68.23 o -6 1 1 1123.62 1085.31 16.49 o -5 1 1 7179.47 7163.84 79.98 o -4 1 1 1481.65 1494.44 32.51 o -3 1 1 2926.11 2735.05 33.99 o -2 1 1 7158.79 6988.33 80.93 o -1 1 1 4337.88 4233.35 54.22 o 0 1 1 3592.81 3585.90 56.52 o 1 1 1 772.93 790.11 9.76 o 2 1 1 5192.69 4876.90 59.26 o 3 1 1 23105.53 22268.34 258.77 o 4 1 1 270.07 227.33 5.04 o 5 1 1 177.89 178.98 9.94 o 6 1 1 4209.15 3961.78 44.93 o 7 1 1 4259.49 4214.43 48.49 o 8 1 1 15.85 25.20 4.54 o 9 1 1 4280.56 4213.91 50.86 o 10 1 1 818.72 792.35 17.39 o 11 1 1 9525.30 9775.15 115.98 o 12 1 1 880.82 861.14 20.09 o 13 1 1 9016.13 9358.89 196.78 o 14 1 1 3631.98 3651.32 96.69 o 15 1 1 2644.65 2523.05 64.12 o 16 1 1 835.19 811.96 75.77 o 17 1 1 24.25 2.12 15.47 o 18 1 1 0.13 0.00 39.55 o 19 1 1 0.23 88.19 44.45 o 20 1 1 0.20 12.35 41.85 o -20 2 1 899.62 1089.90 184.59 o -19 2 1 989.96 850.56 64.51 o -18 2 1 1043.23 1133.20 71.33 o -17 2 1 5422.23 5874.18 199.80 o -16 2 1 175.29 159.85 26.68 o -15 2 1 11662.61 12446.25 350.34 o -14 2 1 81.79 59.73 16.57 o -13 2 1 7033.79 6744.00 141.59 o -12 2 1 1421.60 1437.13 33.10 o -11 2 1 6532.16 6594.42 94.99 o -10 2 1 3182.25 3302.64 44.81 o -9 2 1 3733.97 3479.49 104.27 o -8 2 1 6354.67 5784.66 136.66 o -7 2 1 1477.04 1673.53 26.35 o -6 2 1 2001.10 1685.41 31.51 o -5 2 1 9749.53 9579.42 103.34 o -4 2 1 8405.01 8127.48 95.31 o -3 2 1 1.34 18.32 3.33 o -2 2 1 29.89 46.46 3.77 o -1 2 1 34767.81 33589.05 513.84 o 0 2 1 46241.84 43692.00 935.64 o 1 2 1 26932.48 25955.05 301.25 o 2 2 1 711.78 806.88 12.72 o 3 2 1 121997.35 114017.33 1855.55 o 4 2 1 5626.94 5750.55 61.43 o 5 2 1 61941.66 59461.77 712.21 o 6 2 1 5776.88 5540.47 66.06 o 7 2 1 17961.45 16937.03 204.91 o 8 2 1 12365.14 12154.66 155.63 o 9 2 1 6313.26 6470.74 81.78 o 10 2 1 10630.21 10555.72 185.61 o 11 2 1 8.86 32.56 7.41 o 12 2 1 17888.16 19042.66 317.81 o 13 2 1 1771.76 1613.84 60.23 o 14 2 1 6746.43 6531.18 140.07 o 15 2 1 2658.62 2618.99 94.50 o 16 2 1 147.89 126.23 29.07 o 17 2 1 41.23 84.60 27.21 o 18 2 1 126.41 172.01 39.06 o 19 2 1 28.07 19.48 42.62 o 20 2 1 39.72 37.75 40.45 o -19 3 1 964.59 1054.85 177.26 o -18 3 1 4056.88 4532.68 285.95 o -17 3 1 3073.49 3313.91 129.59 o -16 3 1 8756.47 9583.54 302.30 o -15 3 1 1116.60 985.47 35.82 o -14 3 1 16423.87 17420.76 389.10 o -13 3 1 399.97 396.70 30.63 o -12 3 1 4656.64 4871.71 95.91 o -11 3 1 1978.88 1912.22 32.18 o -10 3 1 13979.36 14252.21 236.08 o -9 3 1 15112.20 14958.37 185.03 o -8 3 1 5967.61 6055.01 87.37 o -7 3 1 24301.02 23966.51 271.79 o -6 3 1 2622.81 2890.84 37.82 o -5 3 1 14090.48 15100.28 160.21 o -4 3 1 0.51 11.41 7.53 o -3 3 1 13202.13 12124.12 156.47 o -2 3 1 33431.21 32840.88 408.93 o -1 3 1 2488.11 2509.73 37.16 o 0 3 1 18.45 80.92 6.40 o 1 3 1 7332.66 7679.68 89.14 o 2 3 1 33670.97 32938.24 401.25 o 3 3 1 710.53 719.99 19.04 o 4 3 1 49938.04 48985.33 572.98 o 5 3 1 10929.19 11038.50 133.43 o 6 3 1 60345.77 58668.11 775.00 o 7 3 1 24383.68 24473.22 316.81 o 8 3 1 15956.68 15309.64 190.36 o 9 3 1 8328.48 8179.95 101.22 o 10 3 1 949.91 859.35 18.11 o 11 3 1 10506.08 10831.41 236.81 o 12 3 1 2105.85 2035.04 64.98 o 13 3 1 12663.85 13066.10 321.86 o 14 3 1 5396.32 5534.79 133.97 o 15 3 1 1132.83 1145.19 40.99 o 16 3 1 2660.29 2621.50 90.98 o 17 3 1 56.55 0.00 31.27 o 18 3 1 5.36 0.00 67.94 o 19 3 1 65.86 33.48 40.02 o -19 4 1 1955.06 1859.16 155.54 o -18 4 1 1117.63 1283.97 174.40 o -17 4 1 7161.69 8345.64 473.49 o -16 4 1 1566.19 1489.43 69.94 o -15 4 1 7594.94 7850.46 244.35 o -14 4 1 173.42 181.96 20.24 o -13 4 1 4305.08 4556.00 96.68 o -12 4 1 16.90 59.04 14.33 o -11 4 1 6096.17 6117.68 101.23 o -10 4 1 2436.86 2367.09 49.34 o -9 4 1 12791.05 12827.64 194.72 o -8 4 1 10784.25 10112.25 140.79 o -7 4 1 4184.63 4171.43 65.59 o -6 4 1 6513.88 6971.05 97.39 o -5 4 1 1352.70 1435.38 19.62 o -4 4 1 8568.23 8153.17 102.34 o -3 4 1 6447.65 6998.68 98.99 o -2 4 1 52349.49 52201.48 704.77 o -1 4 1 11684.17 11045.84 173.94 o 0 4 1 12440.60 12494.61 176.41 o 1 4 1 1872.85 1556.78 28.41 o 2 4 1 7.35 28.03 8.03 o 3 4 1 3660.18 3686.33 45.44 o 4 4 1 329.47 349.91 9.59 o 5 4 1 18468.76 18080.89 345.21 o 6 4 1 7718.79 7558.57 129.95 o 7 4 1 14158.25 13782.66 160.71 o 8 4 1 9249.50 9121.25 113.27 o 9 4 1 3346.74 3215.39 48.28 o 10 4 1 2444.08 2500.05 45.87 o 11 4 1 1432.19 1445.58 29.31 o 12 4 1 4570.49 4869.12 180.21 o 13 4 1 2161.95 2261.07 67.58 o 14 4 1 3490.71 3794.00 92.37 o 15 4 1 3760.52 4066.46 160.04 o 16 4 1 632.30 591.98 36.85 o 17 4 1 958.58 917.43 64.13 o 18 4 1 1.01 102.71 49.27 o 19 4 1 1.28 0.00 46.66 o -18 5 1 1537.76 1522.70 198.89 o -17 5 1 836.48 830.86 58.17 o -16 5 1 1098.70 1063.82 45.86 o -15 5 1 363.26 395.10 55.75 o -14 5 1 2035.99 2122.03 88.59 o -13 5 1 362.05 370.30 23.23 o -12 5 1 508.74 423.08 28.80 o -11 5 1 696.37 736.32 28.15 o -10 5 1 3596.93 3537.60 58.04 o -9 5 1 2710.13 2652.35 41.83 o -8 5 1 1811.87 1761.25 26.38 o -7 5 1 612.46 547.28 10.35 o -6 5 1 675.08 666.67 12.90 o -5 5 1 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