#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2202061.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_2202061_Fobs loop_ _publ_author_name 'Spek, Anthony L.' _publ_section_title ; Chloro(P-{2-[N-(2,6-diisopropylphenyl)iminomethyl]phenyl}-P,P-diphenylphosphine-\k^2^N,P)methylpalladium(II) ; _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m97 _journal_page_last m98 _journal_volume 59 _journal_year 2003 _space_group_IT_number 19 _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 11.6099 _cell_length_b 14.2132 _cell_length_c 17.0508 _exptl_crystal_F_000 1248.00 _reflns_d_resolution_high 0.7713 _[local]_cod_data_source_file na6202Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' S1524A - SHELXL' _shelx_refln_list_code 4 _shelx_f_calc_maximum 306.47 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' 'x+1/2, -y+1/2, -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 0 306.10 275.01 9.00 o 4 0 0 28883.04 28362.61 264.73 o 6 0 0 382.60 422.92 13.70 o 8 0 0 474.23 446.38 16.64 o 10 0 0 804.90 754.73 25.92 o 12 0 0 4874.64 4774.88 60.18 o 14 0 0 542.76 580.66 44.29 o 1 1 0 12293.38 12170.81 144.63 o 2 1 0 6612.49 6669.05 25.45 o 3 1 0 23855.10 23335.69 211.88 o 4 1 0 4.33 25.12 10.38 o 5 1 0 218.42 250.51 13.15 o 6 1 0 29323.36 29410.51 330.10 o 7 1 0 1165.81 1166.95 22.00 o 8 1 0 730.04 735.31 35.99 o 9 1 0 10.06 9.00 12.72 o 10 1 0 8804.19 8911.20 70.46 o 11 1 0 1927.32 1907.44 38.17 o 12 1 0 264.34 242.33 26.30 o 13 1 0 101.24 73.56 24.22 o 14 1 0 600.94 607.49 40.14 o 15 1 0 396.42 364.35 43.60 o 0 2 0 7.26 29.24 20.07 o 1 2 0 4702.89 4925.04 79.58 o 2 2 0 4146.38 4475.48 26.99 o 3 2 0 1711.73 1915.34 20.07 o 4 2 0 2390.31 2152.94 40.14 o 5 2 0 12934.96 13067.60 56.76 o 6 2 0 715.84 751.58 17.62 o 7 2 0 7110.68 7030.31 71.97 o 8 2 0 2313.77 2372.01 33.27 o 9 2 0 591.11 643.63 20.55 o 10 2 0 187.98 178.31 26.30 o 11 2 0 2614.38 2642.22 44.98 o 12 2 0 495.73 512.40 25.45 o 13 2 0 309.85 271.52 24.41 o 14 2 0 1.60 12.10 19.07 o 1 3 0 55709.37 54901.25 960.53 o 2 3 0 9280.99 10052.14 69.89 o 3 3 0 2042.08 1917.35 29.07 o 4 3 0 8944.59 9817.13 46.00 o 5 3 0 13956.15 14148.71 61.16 o 6 3 0 697.68 664.66 17.11 o 7 3 0 5125.00 5101.63 44.04 o 8 3 0 1607.56 1655.59 28.86 o 9 3 0 2718.49 2740.74 101.73 o 10 3 0 383.75 360.10 20.04 o 11 3 0 716.71 724.17 26.99 o 12 3 0 1715.25 1829.28 39.63 o 13 3 0 2852.60 2921.40 51.87 o 14 3 0 5.43 38.06 18.59 o 0 4 0 7697.64 9021.45 602.06 o 1 4 0 1807.44 1626.22 32.53 o 2 4 0 9072.61 9588.32 128.02 o 3 4 0 10446.55 10824.57 119.03 o 4 4 0 1256.69 1190.87 48.44 o 5 4 0 9818.92 9738.06 67.13 o 6 4 0 2404.40 2391.96 29.36 o 7 4 0 8271.81 8507.12 57.74 o 8 4 0 1854.93 1910.20 60.21 o 9 4 0 4716.62 4790.82 98.27 o 10 4 0 766.23 767.68 25.39 o 11 4 0 4839.50 4763.96 160.55 o 12 4 0 667.02 723.38 29.76 o 13 4 0 1227.57 1157.76 37.19 o 14 4 0 28.16 21.45 20.55 o 1 5 0 1459.38 1403.75 18.09 o 2 5 0 17855.01 18454.58 265.74 o 3 5 0 7904.43 8090.66 44.04 o 4 5 0 2449.69 2426.16 53.29 o 5 5 0 3561.75 3585.47 72.66 o 6 5 0 5384.51 5473.45 45.02 o 7 5 0 2689.01 2632.17 34.73 o 8 5 0 169.18 190.73 15.66 o 9 5 0 809.59 872.34 24.94 o 10 5 0 1981.59 1917.95 36.69 o 11 5 0 2.18 9.93 16.55 o 12 5 0 750.22 768.82 29.31 o 13 5 0 6.01 8.27 19.50 o 14 5 0 3405.20 3350.10 138.40 o 0 6 0 19881.08 21911.94 1315.54 o 1 6 0 1522.95 1704.97 49.13 o 2 6 0 261.73 316.51 11.74 o 3 6 0 2627.23 2637.32 28.38 o 4 6 0 13977.22 14187.88 66.55 o 5 6 0 11.45 10.38 9.79 o 6 6 0 68.02 81.68 11.74 o 7 6 0 150.07 155.60 15.15 o 8 6 0 10097.47 10320.25 254.66 o 9 6 0 1107.77 1133.03 28.86 o 10 6 0 179.12 211.15 19.07 o 11 6 0 77.10 62.14 21.45 o 12 6 0 1506.56 1468.30 38.13 o 13 6 0 59.12 65.05 20.55 o 14 6 0 3.91 24.61 21.62 o 1 7 0 2167.66 2353.72 26.42 o 2 7 0 10040.30 9876.18 245.67 o 3 7 0 1245.17 1194.63 22.00 o 4 7 0 427.23 543.03 17.11 o 5 7 0 24.47 34.30 11.22 o 6 7 0 505.59 495.88 18.59 o 7 7 0 13.75 21.29 14.17 o 8 7 0 287.44 304.18 19.50 o 9 7 0 175.18 154.53 23.53 o 10 7 0 5080.73 5169.43 115.57 o 11 7 0 347.54 349.39 26.30 o 12 7 0 333.67 354.76 60.21 o 13 7 0 571.93 607.87 30.72 o 0 8 0 2337.09 2705.32 168.85 o 1 8 0 8660.91 9179.70 54.81 o 2 8 0 476.45 550.04 38.06 o 3 8 0 4762.24 4838.88 42.56 o 4 8 0 2586.82 2645.08 33.75 o 5 8 0 517.91 493.04 18.59 o 6 8 0 69.69 89.33 13.18 o 7 8 0 2772.94 2843.19 40.61 o 8 8 0 3991.72 4064.87 76.12 o 9 8 0 813.11 790.75 83.04 o 10 8 0 278.07 291.94 21.53 o 11 8 0 643.34 712.11 28.38 o 12 8 0 156.09 179.35 21.02 o 13 8 0 983.84 886.16 37.19 o 1 9 0 3925.56 4106.55 58.82 o 2 9 0 641.29 649.94 19.57 o 3 9 0 10143.00 10306.63 132.18 o 4 9 0 589.23 572.66 20.04 o 5 9 0 2455.69 2609.17 36.69 o 6 9 0 28.47 27.87 25.60 o 7 9 0 6229.24 6380.58 139.10 o 8 9 0 1396.04 1383.43 33.23 o 9 9 0 6225.56 6390.19 91.35 o 10 9 0 49.76 37.90 19.07 o 11 9 0 99.58 113.24 30.45 o 12 9 0 43.91 83.21 24.91 o 13 9 0 911.95 983.52 39.11 o 0 10 0 1113.25 1375.08 115.57 o 1 10 0 2281.59 2246.51 36.68 o 2 10 0 3500.45 3474.99 40.61 o 3 10 0 4280.64 4460.50 80.97 o 4 10 0 326.58 390.92 27.68 o 5 10 0 530.53 594.16 22.00 o 6 10 0 3401.22 3453.50 45.50 o 7 10 0 5326.60 5251.51 68.51 o 8 10 0 150.66 212.58 31.14 o 9 10 0 6618.93 6603.23 150.17 o 10 10 0 56.32 67.22 18.52 o 11 10 0 889.95 801.30 33.23 o 12 10 0 67.80 65.83 20.04 o 1 11 0 5009.69 5161.99 183.39 o 2 11 0 3796.41 4151.80 46.48 o 3 11 0 1537.90 1623.45 57.44 o 4 11 0 108.02 126.21 16.13 o 5 11 0 651.44 669.88 23.49 o 6 11 0 7076.96 7240.85 154.32 o 7 11 0 189.88 159.75 23.53 o 8 11 0 23.95 54.88 18.09 o 9 11 0 278.74 272.36 23.96 o 10 11 0 1970.45 2037.12 56.05 o 11 11 0 328.24 357.21 26.90 o 12 11 0 557.83 515.56 46.37 o 0 12 0 9053.41 9188.98 738.39 o 1 12 0 1086.49 1134.95 91.35 o 2 12 0 293.33 326.44 29.07 o 3 12 0 86.56 82.64 15.66 o 4 12 0 4501.43 4669.12 133.56 o 5 12 0 728.88 739.59 29.76 o 6 12 0 1.43 10.89 37.37 o 7 12 0 2297.68 2337.89 52.59 o 8 12 0 5306.92 5273.40 134.94 o 9 12 0 68.83 73.91 19.28 o 10 12 0 527.97 543.09 42.91 o 11 12 0 541.64 559.09 32.77 o 1 13 0 108.99 114.57 16.64 o 2 13 0 1709.75 1829.94 86.50 o 3 13 0 34.52 43.16 16.13 o 4 13 0 372.11 462.83 22.45 o 5 13 0 21.49 33.73 17.11 o 6 13 0 5564.46 5740.73 67.03 o 7 13 0 230.07 268.97 22.84 o 8 13 0 134.11 80.85 21.02 o 9 13 0 463.51 462.38 28.86 o 10 13 0 3730.15 3712.64 128.02 o 0 14 0 11647.88 12433.80 1052.57 o 1 14 0 1714.92 1763.78 59.51 o 2 14 0 5.77 9.69 15.66 o 3 14 0 687.57 776.52 28.86 o 4 14 0 3008.54 3066.98 55.36 o 5 14 0 314.22 301.03 23.49 o 6 14 0 220.92 178.82 22.51 o 7 14 0 369.57 401.88 26.99 o 8 14 0 100.78 96.24 21.46 o 9 14 0 181.34 174.43 23.49 o 1 15 0 2989.59 2859.75 225.60 o 2 15 0 16.90 23.42 21.45 o 3 15 0 967.85 1015.92 33.23 o 4 15 0 95.68 106.92 19.57 o 5 15 0 2527.63 2582.40 50.39 o 6 15 0 2556.19 2619.76 51.84 o 7 15 0 1691.47 1762.58 46.48 o 8 15 0 128.08 101.64 23.53 o 0 16 0 93.81 116.17 34.60 o 1 16 0 1511.48 1564.04 87.89 o 2 16 0 18.38 19.38 20.76 o 3 16 0 82.31 111.09 20.55 o 4 16 0 149.16 138.21 43.60 o 5 16 0 3097.44 3221.25 58.72 o 6 16 0 8.18 -7.63 22.00 o 7 16 0 535.93 571.17 31.27 o 1 17 0 1890.28 1904.57 159.86 o 2 17 0 774.20 867.47 35.19 o 3 17 0 1.09 5.67 46.37 o 4 17 0 184.30 203.57 23.43 o 5 17 0 1046.82 1148.42 40.09 o 0 18 0 2142.11 2256.55 128.02 o 1 18 0 248.57 268.36 25.92 o 2 18 0 540.21 535.74 43.60 o 3 18 0 206.46 211.22 33.91 o 1 0 1 20321.31 19597.77 179.23 o 2 0 1 1765.66 1902.53 17.30 o 3 0 1 7.12 10.38 6.23 o 4 0 1 948.90 1037.91 24.22 o 5 0 1 12618.34 12338.56 54.31 o 6 0 1 6289.14 6007.58 42.08 o 7 0 1 4496.52 4324.52 63.67 o 8 0 1 338.07 368.95 15.66 o 9 0 1 98.68 103.23 13.70 o 10 0 1 2054.23 1983.35 36.21 o 11 0 1 8611.20 8617.21 157.78 o 12 0 1 359.32 339.49 23.96 o 13 0 1 666.53 613.08 57.44 o 14 0 1 157.56 148.62 22.00 o 15 0 1 1806.01 1776.36 47.92 o -15 1 1 336.95 359.85 41.52 o -14 1 1 100.12 95.50 27.68 o -13 1 1 929.59 993.75 44.29 o -12 1 1 1225.25 1058.80 48.44 o -11 1 1 4437.67 4298.85 76.12 o -10 1 1 6028.12 6022.00 83.04 o -9 1 1 1139.01 1129.38 37.37 o -8 1 1 481.93 514.87 23.53 o -7 1 1 3236.08 3267.74 48.44 o -6 1 1 2949.73 2727.96 41.52 o -5 1 1 21009.27 21268.68 101.04 o -4 1 1 3223.87 3154.25 35.99 o -3 1 1 11305.35 11325.67 58.13 o -2 1 1 6599.73 6906.40 37.37 o -1 1 1 9309.36 8967.25 125.95 o 0 1 1 4278.13 4307.38 219.37 o 1 1 1 9405.24 9682.80 35.99 o 2 1 1 6950.40 7307.78 38.75 o 3 1 1 11960.51 12229.45 59.51 o 4 1 1 3396.56 3289.88 35.99 o 5 1 1 20817.50 21166.25 99.65 o 6 1 1 3132.78 3008.92 42.91 o 7 1 1 3409.07 3403.38 49.83 o 8 1 1 469.34 434.59 24.91 o 9 1 1 1065.88 1067.10 37.37 o 10 1 1 6144.87 6098.12 83.04 o 11 1 1 4546.49 4625.49 77.51 o 12 1 1 1177.11 1184.75 45.67 o 13 1 1 919.57 943.92 45.67 o 14 1 1 84.71 91.35 29.07 o 15 1 1 317.64 373.69 37.37 o -14 2 1 209.71 225.60 33.22 o -13 2 1 981.15 961.91 47.06 o -12 2 1 3845.61 3826.89 77.51 o -11 2 1 1731.57 1637.33 49.83 o -10 2 1 1348.41 1330.07 41.52 o -9 2 1 855.60 876.10 34.60 o -8 2 1 2031.59 1975.04 42.91 o -7 2 1 737.39 687.87 26.30 o -6 2 1 1425.51 1465.71 31.83 o -5 2 1 1351.34 1205.51 26.30 o -4 2 1 12322.86 12563.01 70.59 o -3 2 1 4054.02 4136.92 37.37 o -2 2 1 3286.07 3302.34 29.07 o -1 2 1 255.17 254.66 9.69 o 0 2 1 65828.43 57646.94 3865.65 o 1 2 1 195.97 200.69 8.30 o 2 2 1 3370.89 3396.46 29.07 o 3 2 1 4055.09 4123.08 37.37 o 4 2 1 11795.53 11901.43 69.20 o 5 2 1 1423.35 1283.01 27.68 o 6 2 1 1329.06 1444.95 31.83 o 7 2 1 664.66 608.98 24.91 o 8 2 1 1913.94 1872.62 42.91 o 9 2 1 820.54 831.81 33.22 o 10 2 1 1399.69 1422.80 42.91 o 11 2 1 1762.91 1832.48 51.21 o 12 2 1 3970.13 4056.65 78.89 o 13 2 1 984.06 889.94 48.44 o 14 2 1 201.51 231.14 31.83 o -14 3 1 1621.14 1541.83 59.51 o -13 3 1 495.62 458.12 38.75 o -12 3 1 62.51 26.30 26.30 o -11 3 1 600.58 675.42 34.60 o -10 3 1 6681.32 6762.46 89.96 o -9 3 1 120.84 124.56 22.14 o -8 3 1 501.75 528.71 26.30 o -7 3 1 2699.64 2798.55 47.06 o -6 3 1 22334.36 21748.94 116.26 o -5 3 1 147.06 99.65 13.84 o -4 3 1 1690.40 1629.03 29.07 o -3 3 1 5931.81 6008.15 47.06 o -2 3 1 17163.93 17030.72 70.59 o -1 3 1 227.80 262.97 11.07 o 0 3 1 23052.54 22270.44 1384.05 o 1 3 1 188.83 240.82 11.07 o 2 3 1 18077.74 17913.74 73.35 o 3 3 1 6089.17 6244.83 48.44 o 4 3 1 1701.53 1640.10 29.07 o 5 3 1 143.15 83.04 13.84 o 6 3 1 22596.71 22458.96 117.64 o 7 3 1 2588.25 2665.68 45.67 o 8 3 1 519.28 521.79 27.68 o 9 3 1 90.14 119.03 20.76 o 10 3 1 6848.68 6902.25 89.96 o 11 3 1 615.62 535.63 33.22 o 12 3 1 55.50 99.65 24.91 o 13 3 1 500.34 535.63 37.37 o 14 3 1 1618.68 1521.07 58.13 o -14 4 1 226.77 232.52 35.99 o -13 4 1 146.87 119.03 31.83 o -12 4 1 2236.81 2087.15 60.90 o -11 4 1 550.93 519.02 33.22 o -10 4 1 256.29 246.36 27.68 o -9 4 1 6056.30 5995.70 80.27 o -8 4 1 8736.56 8741.65 89.96 o -7 4 1 8105.22 7997.03 78.89 o -6 4 1 206.15 184.08 17.99 o -5 4 1 2011.17 1900.30 34.60 o -4 4 1 13847.30 14053.63 83.04 o -3 4 1 7872.53 8044.09 58.13 o -2 4 1 3653.66 3835.20 37.37 o -1 4 1 1056.87 1107.24 20.76 o 0 4 1 5423.81 4590.97 333.56 o 1 4 1 941.61 992.36 20.76 o 2 4 1 3492.24 3465.66 37.37 o 3 4 1 8022.89 8088.38 58.13 o 4 4 1 13940.21 14147.74 83.04 o 5 4 1 2073.02 1981.96 35.99 o 6 4 1 200.16 224.22 17.99 o 7 4 1 8228.68 8116.06 80.27 o 8 4 1 8982.44 9309.11 91.35 o 9 4 1 6243.30 6513.33 83.04 o 10 4 1 232.08 262.97 27.68 o 11 4 1 596.76 559.16 35.99 o 12 4 1 2362.03 2343.19 63.67 o 13 4 1 145.10 185.46 30.45 o 14 4 1 213.98 203.46 33.22 o -14 5 1 864.04 950.84 51.21 o -13 5 1 2340.18 2347.35 67.82 o -12 5 1 356.11 316.95 35.99 o -11 5 1 1334.05 1252.56 48.44 o -10 5 1 3558.39 3439.36 66.43 o -9 5 1 106.73 103.80 22.14 o -8 5 1 817.08 781.99 33.22 o -7 5 1 1376.29 1425.57 37.37 o -6 5 1 1138.43 1173.67 33.22 o -5 5 1 2194.91 2168.80 38.75 o -4 5 1 4539.57 4714.07 51.21 o -3 5 1 12287.18 12455.05 77.51 o -2 5 1 3023.81 2900.97 35.99 o -1 5 1 36868.33 36264.84 442.90 o 0 5 1 53.66 66.49 9.69 o 1 5 1 36282.20 35114.70 456.74 o 2 5 1 3268.73 3000.62 37.37 o 3 5 1 12349.68 12471.66 78.89 o 4 5 1 4556.74 4654.56 52.59 o 5 5 1 2266.86 2311.36 40.14 o 6 5 1 1053.72 1029.73 30.45 o 7 5 1 1407.90 1514.15 38.75 o 8 5 1 811.96 874.72 33.22 o 9 5 1 162.95 150.86 24.91 o 10 5 1 3492.75 3500.26 66.43 o 11 5 1 1309.90 1291.32 47.06 o 12 5 1 358.23 305.87 34.60 o 13 5 1 2353.88 2413.78 69.20 o 14 5 1 869.57 870.57 51.21 o -14 6 1 662.49 574.38 48.44 o -13 6 1 1418.87 1348.06 55.36 o -12 6 1 23.50 35.99 24.91 o -11 6 1 1887.37 1746.67 53.98 o -10 6 1 1477.45 1317.61 47.06 o -9 6 1 4077.90 4031.73 70.59 o -8 6 1 328.98 354.32 26.30 o -7 6 1 10033.35 9926.40 95.50 o -6 6 1 956.68 1008.97 31.83 o -5 6 1 4534.23 4747.29 58.13 o -4 6 1 390.63 448.43 19.38 o -3 6 1 10719.74 10600.43 76.12 o -2 6 1 4980.13 5359.04 52.59 o -1 6 1 2759.38 2588.17 35.99 o 0 6 1 3752.85 3769.38 121.10 o 1 6 1 3039.74 3069.82 41.52 o 2 6 1 4618.53 4833.10 51.21 o 3 6 1 10883.76 10859.24 78.89 o 4 6 1 433.02 463.66 20.76 o 5 6 1 4640.17 4900.92 59.51 o 6 6 1 829.21 995.13 31.83 o 7 6 1 10109.36 10307.01 95.50 o 8 6 1 349.70 390.30 27.68 o 9 6 1 4064.03 4221.35 71.97 o 10 6 1 1582.20 1505.84 47.06 o 11 6 1 1838.36 1853.24 55.36 o 12 6 1 27.05 48.44 24.91 o 13 6 1 1397.60 1266.40 56.75 o 14 6 1 702.39 640.81 48.44 o -13 7 1 1815.43 1742.52 65.05 o -12 7 1 594.44 501.03 40.14 o -11 7 1 300.50 244.98 31.83 o -10 7 1 491.96 466.42 33.22 o -9 7 1 3149.66 3132.10 63.67 o -8 7 1 1554.51 1594.42 44.29 o -7 7 1 3720.80 3806.13 60.90 o -6 7 1 584.68 545.32 27.68 o -5 7 1 1974.18 1955.66 40.14 o -4 7 1 2578.64 2584.02 44.29 o -3 7 1 17780.90 18385.70 107.96 o -2 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