#------------------------------------------------------------------------------ #$Date: 2016-04-03 00:23:40 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181015 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/95/2209577.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_2209577_Fobs loop_ _publ_author_name 'Harding, Phimphaka' 'Harding, David J.' 'Saithong, Saowanit' 'Pakawatchai, Chaveng' 'Youngme, Sujittra' _publ_section_title ; trans-Dichloro(triethylamine-\kN)(triphenylphosphine-\kP)palladium(II) ; _journal_coeditor_code KJ2016 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1616 _journal_page_last m1617 _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 113.628 _cell_angle_gamma 90.000 _cell_length_a 16.6260 _cell_length_b 10.7341 _cell_length_c 14.9916 _exptl_crystal_F_000 1104.00 _reflns_d_resolution_high 0.8410 _cod_data_source_file kj2016IIsup2.hkl _cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' mrg47-P21-c in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 295.62 _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 57559.42 62980.62 609.35 o 3 0 0 8912.24 9510.83 196.73 o 4 0 0 269.30 229.45 23.38 o 5 0 0 1011.72 993.12 40.27 o 6 0 0 3494.36 3645.14 80.15 o 7 0 0 8322.25 8166.40 135.67 o 8 0 0 3284.66 3319.65 106.89 o 9 0 0 20501.10 19663.26 263.25 o 10 0 0 1352.64 1311.85 115.20 o 11 0 0 7614.99 7838.51 158.06 o 12 0 0 5018.55 4702.20 153.75 o 13 0 0 1766.49 1702.06 225.67 o 14 0 0 3166.64 3151.72 142.85 o 15 0 0 444.01 502.59 78.30 o 16 0 0 3629.35 3742.00 246.80 o 17 0 0 467.58 538.42 125.16 o 18 0 0 2531.50 2812.28 263.01 o 1 1 0 246.88 314.65 11.01 o 2 1 0 2846.31 2948.01 34.13 o 3 1 0 45.39 63.70 10.56 o 4 1 0 622.18 585.45 23.54 o 5 1 0 1072.49 1165.49 30.55 o 6 1 0 10946.44 11060.46 111.26 o 7 1 0 1530.30 1601.45 40.03 o 8 1 0 2520.53 2248.83 50.22 o 9 1 0 716.88 825.43 37.88 o 10 1 0 810.45 779.77 39.53 o 11 1 0 1606.26 1621.37 52.72 o 12 1 0 84.08 117.59 28.15 o 13 1 0 159.96 250.74 40.94 o 14 1 0 142.73 149.45 36.87 o 15 1 0 751.82 660.38 72.42 o 16 1 0 7.06 28.10 50.91 o 17 1 0 170.41 268.37 70.95 o 18 1 0 1.49 29.88 60.20 o 0 2 0 13433.48 14089.47 195.72 o 1 2 0 29.98 5.17 8.16 o 2 2 0 7091.61 7347.89 68.77 o 3 2 0 9084.02 9477.01 87.56 o 4 2 0 10929.66 11010.51 102.40 o 5 2 0 772.07 774.91 27.76 o 6 2 0 7065.83 7229.47 86.35 o 7 2 0 6140.88 6106.74 82.13 o 8 2 0 1008.36 1263.50 41.42 o 9 2 0 1947.95 1858.46 49.04 o 10 2 0 1701.99 1625.59 51.90 o 11 2 0 1650.89 1605.22 54.38 o 12 2 0 5067.44 4537.70 99.18 o 13 2 0 3495.43 3360.87 102.29 o 14 2 0 906.75 997.53 70.25 o 15 2 0 1145.78 1203.93 92.31 o 16 2 0 1296.05 1339.86 127.14 o 17 2 0 297.14 336.41 73.07 o 1 3 0 653.74 595.82 23.69 o 2 3 0 238.04 266.55 14.63 o 3 3 0 21212.16 21629.98 176.61 o 4 3 0 12523.35 12307.53 115.59 o 5 3 0 9095.05 8973.65 97.87 o 6 3 0 34527.32 35354.11 310.98 o 7 3 0 305.97 338.36 25.47 o 8 3 0 5653.31 5296.60 85.68 o 9 3 0 5.03 26.21 20.25 o 10 3 0 3207.17 3078.72 108.51 o 11 3 0 561.62 562.95 37.50 o 12 3 0 3368.24 3153.64 114.66 o 13 3 0 967.18 1082.89 83.76 o 14 3 0 1087.73 1053.55 74.00 o 15 3 0 671.49 710.49 74.39 o 16 3 0 3.65 78.81 53.09 o 17 3 0 278.17 399.75 72.84 o 0 4 0 503.66 489.56 58.92 o 1 4 0 986.04 1069.38 31.09 o 2 4 0 1106.31 1156.20 35.13 o 3 4 0 2.17 16.30 12.93 o 4 4 0 2049.76 1928.89 39.93 o 5 4 0 1653.39 1622.93 40.02 o 6 4 0 0.54 5.51 12.01 o 7 4 0 276.36 305.36 25.33 o 8 4 0 340.75 359.31 28.69 o 9 4 0 0.43 0.60 20.06 o 10 4 0 12.17 40.60 18.59 o 11 4 0 77.94 89.08 21.29 o 12 4 0 0.06 51.86 25.83 o 13 4 0 814.34 1018.98 70.31 o 14 4 0 12.13 44.87 38.28 o 15 4 0 8.79 43.72 41.32 o 16 4 0 258.68 275.19 54.10 o 17 4 0 90.10 180.10 61.76 o 1 5 0 2008.07 1808.69 58.02 o 2 5 0 3233.47 3071.03 59.71 o 3 5 0 13072.80 13213.93 148.29 o 4 5 0 8801.35 8321.78 120.47 o 5 5 0 6189.34 5928.86 81.37 o 6 5 0 11696.49 11464.31 127.98 o 7 5 0 2905.27 2793.30 60.13 o 8 5 0 5806.40 5247.68 87.84 o 9 5 0 50.07 43.86 18.87 o 10 5 0 6332.50 6000.17 101.54 o 11 5 0 84.46 122.61 23.73 o 12 5 0 2969.29 2779.90 119.51 o 13 5 0 426.58 457.26 42.44 o 14 5 0 482.47 497.30 78.45 o 15 5 0 349.34 474.14 79.62 o 16 5 0 23.05 181.51 63.26 o 0 6 0 764.97 727.02 66.10 o 1 6 0 840.11 866.97 33.38 o 2 6 0 1998.10 1820.38 48.39 o 3 6 0 493.08 596.74 37.65 o 4 6 0 1226.30 1218.40 48.68 o 5 6 0 142.97 157.06 27.69 o 6 6 0 1904.83 1782.60 64.21 o 7 6 0 862.16 883.67 49.63 o 8 6 0 64.67 59.94 40.49 o 9 6 0 1043.16 1045.19 65.68 o 10 6 0 1583.94 1570.46 68.67 o 11 6 0 550.33 611.17 51.11 o 12 6 0 1004.70 1052.65 72.34 o 13 6 0 258.71 370.09 71.88 o 14 6 0 48.42 184.30 53.40 o 15 6 0 581.93 710.37 98.13 o 1 7 0 5206.44 4738.63 107.98 o 2 7 0 1963.95 1945.30 85.42 o 3 7 0 868.52 836.53 58.38 o 4 7 0 1916.61 1796.61 58.25 o 5 7 0 7.69 38.47 18.52 o 6 7 0 2738.91 2594.69 71.90 o 7 7 0 553.62 527.10 41.87 o 8 7 0 5051.87 4496.30 173.79 o 9 7 0 150.77 128.25 40.21 o 10 7 0 4383.51 3907.64 109.97 o 11 7 0 90.55 98.51 54.46 o 12 7 0 339.41 304.24 44.41 o 13 7 0 102.60 147.13 44.30 o 14 7 0 30.60 180.41 57.44 o 15 7 0 388.77 425.51 78.39 o 1 8 0 16.36 48.63 25.06 o 2 8 0 10261.26 9259.40 192.39 o 3 8 0 1.11 54.10 23.61 o 4 8 0 2157.67 2002.44 82.70 o 5 8 0 389.52 392.45 60.19 o 6 8 0 337.71 347.23 42.14 o 7 8 0 951.50 925.02 65.46 o 8 8 0 14.60 58.03 26.78 o 9 8 0 2533.18 2326.39 95.11 o 10 8 0 255.07 265.20 43.02 o 11 8 0 833.93 865.40 68.65 o 12 8 0 217.89 266.53 49.19 o 13 8 0 426.85 427.77 62.71 o 14 8 0 838.92 734.39 97.00 o 1 9 0 595.98 616.51 58.28 o 2 9 0 4.77 -4.62 20.88 o 3 9 0 18.15 58.87 26.64 o 4 9 0 5.87 -41.34 33.38 o 5 9 0 278.40 321.67 44.24 o 6 9 0 0.01 11.23 24.87 o 7 9 0 368.86 390.13 48.65 o 8 9 0 11.31 7.40 25.21 o 9 9 0 264.01 253.28 44.82 o 10 9 0 4.91 24.56 61.75 o 11 9 0 297.73 383.30 59.99 o 12 9 0 0.06 30.76 50.73 o 0 10 0 783.59 852.29 102.02 o 1 10 0 52.28 39.28 29.42 o 2 10 0 2358.16 2404.89 104.90 o 3 10 0 413.44 442.83 52.48 o 4 10 0 2649.33 2435.40 178.75 o 5 10 0 699.18 710.97 63.94 o 6 10 0 450.13 548.88 57.15 o 7 10 0 451.20 429.78 52.31 o 8 10 0 23.18 9.71 31.00 o 9 10 0 347.40 373.16 54.66 o 10 10 0 16.24 65.35 34.48 o 11 10 0 341.54 398.89 92.16 o 1 11 0 188.63 208.09 43.49 o 2 11 0 184.46 301.58 50.87 o 3 11 0 174.38 245.10 56.75 o 4 11 0 1150.68 1067.71 94.71 o 5 11 0 100.38 136.22 36.70 o 6 11 0 676.83 679.50 66.03 o 7 11 0 47.47 77.91 38.00 o 8 11 0 628.86 763.92 123.92 o 9 11 0 78.94 112.19 40.40 o 0 12 0 215.97 253.60 68.06 o 1 12 0 5.49 77.85 39.84 o 2 12 0 288.16 415.53 57.21 o 3 12 0 101.94 139.59 42.71 o 4 12 0 331.87 359.60 57.59 o 5 12 0 174.92 192.34 57.96 o 6 12 0 16.91 12.84 44.53 o -18 1 1 604.43 527.42 89.99 o -17 1 1 2343.52 2193.14 160.17 o -16 1 1 592.37 585.31 87.82 o -15 1 1 3052.46 2946.63 155.50 o -14 1 1 801.99 827.11 67.31 o -13 1 1 2873.78 2796.60 69.29 o -12 1 1 107.02 140.97 24.36 o -11 1 1 3852.74 3660.99 73.35 o -10 1 1 2729.83 2632.34 60.51 o -9 1 1 4082.91 4082.36 71.12 o -8 1 1 18596.68 18663.38 284.37 o -7 1 1 2021.34 1949.09 43.07 o -6 1 1 12743.43 12763.65 143.49 o -5 1 1 4029.83 4342.48 56.66 o -4 1 1 8029.23 8021.51 77.36 o -3 1 1 1928.52 2023.98 30.03 o -2 1 1 58489.38 65806.72 420.58 o -1 1 1 9683.14 11074.51 119.08 o 0 1 1 53521.22 62512.70 660.68 o 1 1 1 14108.39 15189.42 109.88 o 2 1 1 1635.84 1659.39 25.78 o 3 1 1 21786.42 23174.15 170.24 o 4 1 1 406.94 435.50 19.56 o 5 1 1 5731.82 5613.74 68.37 o 6 1 1 383.81 363.05 22.20 o 7 1 1 4529.93 4241.23 82.22 o 8 1 1 3110.22 2796.53 56.35 o 9 1 1 5014.05 4729.92 78.63 o 10 1 1 6957.63 6557.83 168.33 o 11 1 1 211.19 257.23 40.99 o 12 1 1 6969.90 6754.46 346.40 o 13 1 1 73.51 108.74 34.62 o 14 1 1 1881.85 2117.38 112.01 o 15 1 1 23.82 104.77 38.75 o 16 1 1 3263.37 3216.34 131.89 o 17 1 1 162.34 255.12 70.72 o -18 2 1 57.23 155.30 60.99 o -17 2 1 183.45 238.13 66.49 o -16 2 1 1125.13 948.15 108.82 o -15 2 1 444.76 418.72 70.44 o -14 2 1 1959.38 1990.84 105.81 o -13 2 1 984.10 927.54 54.63 o -12 2 1 694.10 697.13 42.76 o -11 2 1 4496.68 4091.31 79.44 o -10 2 1 250.01 259.47 26.22 o -9 2 1 1959.40 1946.29 55.66 o -8 2 1 5850.88 5610.95 81.19 o -7 2 1 3428.16 3384.31 57.91 o -6 2 1 5774.02 5732.55 73.55 o -5 2 1 7228.94 7020.85 78.77 o -4 2 1 3901.28 4233.49 54.50 o -3 2 1 3308.40 3346.41 44.23 o -2 2 1 56613.80 64932.39 458.16 o -1 2 1 3961.58 4156.27 50.79 o 0 2 1 16119.31 18007.07 131.38 o 1 2 1 1150.51 1187.46 22.91 o 2 2 1 764.93 739.42 21.35 o 3 2 1 1623.99 1741.36 37.87 o 4 2 1 15503.78 15557.50 133.31 o 5 2 1 6945.31 6962.14 80.65 o 6 2 1 10040.32 10217.34 108.85 o 7 2 1 5686.52 5540.13 105.40 o 8 2 1 1470.91 1413.18 43.10 o 9 2 1 485.30 615.47 34.94 o 10 2 1 2019.29 2094.52 56.27 o 11 2 1 142.00 176.54 28.82 o 12 2 1 237.66 224.22 38.10 o 13 2 1 1631.67 1523.10 83.32 o 14 2 1 405.16 440.95 52.82 o 15 2 1 257.83 292.11 47.49 o 16 2 1 735.54 823.07 82.44 o 17 2 1 100.19 201.40 69.51 o -18 3 1 151.00 205.67 66.63 o -17 3 1 152.61 272.08 92.31 o -16 3 1 9.42 33.68 46.38 o -15 3 1 1135.45 1123.58 100.59 o -14 3 1 85.23 121.33 40.98 o -13 3 1 2752.52 2702.81 79.02 o -12 3 1 360.92 347.93 32.56 o -11 3 1 790.63 804.16 43.74 o -10 3 1 27.34 75.84 18.76 o -9 3 1 51.13 36.42 15.62 o -8 3 1 1653.86 1610.01 60.09 o -7 3 1 2440.32 2687.09 53.60 o -6 3 1 3823.29 3755.45 60.43 o -5 3 1 2473.31 2682.50 47.71 o -4 3 1 20889.41 21657.94 173.65 o -3 3 1 43.22 56.66 10.83 o -2 3 1 1528.77 1580.78 39.38 o -1 3 1 161.60 159.89 25.10 o 0 3 1 4549.50 4822.30 52.04 o 1 3 1 12294.64 13103.66 109.49 o 2 3 1 579.06 665.60 25.04 o 3 3 1 13310.25 13886.68 123.40 o 4 3 1 159.14 186.55 16.69 o 5 3 1 8938.39 9229.29 101.06 o 6 3 1 989.83 1116.18 36.37 o 7 3 1 322.30 378.07 25.95 o 8 3 1 1195.12 1212.37 42.62 o 9 3 1 56.12 110.22 19.67 o 10 3 1 4153.71 3923.18 103.51 o 11 3 1 2.54 31.48 22.25 o 12 3 1 2463.33 2369.32 93.28 o 13 3 1 268.08 326.22 76.52 o 14 3 1 1436.43 1369.65 85.59 o 15 3 1 57.74 171.48 45.04 o 16 3 1 506.17 535.77 68.17 o 17 3 1 7.60 71.48 57.33 o -17 4 1 45.57 152.93 81.57 o -16 4 1 319.32 373.38 72.17 o -15 4 1 382.73 445.49 60.76 o -14 4 1 2782.56 2871.37 109.33 o -13 4 1 2359.44 2153.54 84.62 o -12 4 1 6292.42 5252.49 230.75 o -11 4 1 1875.74 1876.22 59.91 o -10 4 1 4732.46 4459.02 83.28 o -9 4 1 2802.14 2906.25 63.92 o -8 4 1 3754.30 3814.30 70.56 o -7 4 1 8598.79 8304.59 104.75 o -6 4 1 3890.14 3951.75 68.90 o -5 4 1 11629.69 10797.02 113.27 o -4 4 1 344.08 435.39 22.59 o -3 4 1 10469.63 10273.83 99.12 o -2 4 1 723.88 772.15 31.09 o -1 4 1 854.13 753.87 28.55 o 0 4 1 2773.61 2783.40 39.19 o 1 4 1 589.11 626.63 20.15 o 2 4 1 8542.16 8157.18 94.52 o 3 4 1 210.92 202.96 16.37 o 4 4 1 23930.27 23982.61 199.58 o 5 4 1 567.85 618.19 30.05 o 6 4 1 27563.14 28245.45 236.99 o 7 4 1 454.97 499.84 31.28 o 8 4 1 2370.17 2313.67 56.29 o 9 4 1 967.62 1069.01 46.56 o 10 4 1 1690.42 1698.18 56.02 o 11 4 1 2902.20 2525.85 75.66 o 12 4 1 830.99 946.18 68.26 o 13 4 1 1916.73 2040.23 97.29 o 14 4 1 8.25 65.23 34.07 o 15 4 1 378.34 474.89 65.66 o 16 4 1 1169.10 1409.00 133.86 o -17 5 1 109.56 187.74 92.84 o -16 5 1 44.80 126.71 58.05 o -15 5 1 183.42 277.55 66.65 o -14 5 1 534.02 509.98 68.10 o -13 5 1 26.90 78.13 27.68 o -12 5 1 784.32 728.71 45.68 o -11 5 1 119.28 173.84 26.36 o -10 5 1 120.95 137.37 23.84 o -9 5 1 121.65 172.88 23.80 o -8 5 1 129.52 158.65 22.61 o -7 5 1 3448.96 3308.60 64.53 o -6 5 1 210.99 298.48 23.79 o -5 5 1 667.82 716.84 33.20 o -4 5 1 1790.99 2098.24 57.60 o -3 5 1 4698.76 5084.98 82.77 o -2 5 1 4435.42 4404.87 82.08 o -1 5 1 707.31 740.43 30.79 o 0 5 1 111.34 119.24 11.85 o 1 5 1 5198.40 5379.45 79.06 o 2 5 1 2213.36 2223.10 38.88 o 3 5 1 751.54 906.45 29.03 o 4 5 1 722.12 775.98 30.29 o 5 5 1 46.59 59.36 17.97 o 6 5 1 2937.29 2871.43 59.58 o 7 5 1 85.98 83.16 18.81 o 8 5 1 58.70 57.39 19.14 o 9 5 1 55.29 52.69 18.81 o 10 5 1 1380.10 1510.35 65.94 o 11 5 1 488.73 597.08 60.97 o 12 5 1 695.91 692.60 60.47 o 13 5 1 16.49 136.49 37.65 o 14 5 1 128.63 139.45 62.30 o 15 5 1 873.94 886.63 111.38 o 16 5 1 132.94 228.09 69.10 o -16 6 1 684.30 1125.95 170.46 o -15 6 1 0.49 20.16 60.24 o -14 6 1 791.78 822.92 76.74 o -13 6 1 2.76 84.95 33.79 o -12 6 1 1955.68 1940.34 96.40 o -11 6 1 1498.54 1584.68 71.13 o -10 6 1 4038.84 3751.07 120.42 o -9 6 1 4175.20 3879.37 91.54 o -8 6 1 2794.38 2649.37 131.45 o -7 6 1 4719.70 4319.29 90.54 o -6 6 1 1662.89 1659.62 58.32 o -5 6 1 4313.92 4207.53 84.49 o -4 6 1 146.32 182.60 27.17 o -3 6 1 6265.89 5757.77 93.19 o -2 6 1 2148.90 1951.71 50.91 o -1 6 1 1020.39 912.53 35.64 o 0 6 1 9301.47 8888.35 143.24 o 1 6 1 2196.55 2284.72 84.11 o 2 6 1 7328.96 6806.48 100.97 o 3 6 1 48.59 92.73 19.01 o 4 6 1 8425.95 7958.01 117.50 o 5 6 1 179.55 199.46 27.91 o 6 6 1 5642.68 5135.32 101.12 o 7 6 1 1007.85 1097.83 62.71 o 8 6 1 5168.48 4909.23 101.78 o 9 6 1 2245.75 2245.21 72.87 o 10 6 1 1849.76 1807.57 85.41 o 11 6 1 599.87 670.74 58.69 o 12 6 1 34.28 74.06 37.00 o 13 6 1 740.74 659.57 75.25 o 14 6 1 141.32 309.86 62.78 o 15 6 1 540.99 648.15 129.46 o -15 7 1 311.45 403.01 92.16 o -14 7 1 97.61 201.20 81.43 o -13 7 1 485.60 476.68 77.90 o -12 7 1 7.32 18.43 49.27 o -11 7 1 1238.96 1327.29 91.03 o -10 7 1 276.37 226.16 33.30 o -9 7 1 1016.36 976.31 59.26 o -8 7 1 663.54 682.03 48.87 o -7 7 1 25.36 15.11 19.93 o -6 7 1 2147.65 1996.14 72.04 o -5 7 1 426.78 510.64 45.83 o -4 7 1 3536.51 3272.64 74.62 o -3 7 1 406.35 459.99 43.47 o -2 7 1 5212.95 4595.11 106.61 o -1 7 1 717.16 684.37 58.28 o 0 7 1 5291.50 4791.44 109.16 o 1 7 1 2315.75 2129.54 72.37 o 2 7 1 2779.41 2842.98 83.98 o 3 7 1 1220.49 1215.72 64.05 o 4 7 1 543.63 572.41 39.32 o 5 7 1 404.56 417.22 35.95 o 6 7 1 50.75 81.11 22.73 o 7 7 1 1777.81 1611.05 66.05 o 8 7 1 1408.90 1184.94 60.05 o 9 7 1 810.45 735.06 50.66 o 10 7 1 2670.89 2493.23 118.83 o 11 7 1 76.68 107.93 45.75 o 12 7 1 714.56 768.20 79.62 o 13 7 1 24.66 132.51 45.13 o 14 7 1 750.38 849.50 117.30 o -14 8 1 119.57 121.76 46.27 o -13 8 1 17.01 97.43 43.50 o -12 8 1 230.30 304.18 51.64 o -11 8 1 6.22 53.28 27.61 o -10 8 1 460.52 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