#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/51/2225182.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_2225182_Fobs loop_ _publ_author_name 'Slawin, Alexandra M. Z.' 'Waddell, Paul G.' 'Woollins, J. Derek' _publ_section_title ; cis-Dichloridobis(dimethoxyphenylphosphine)palladium(II) ; _journal_coeditor_code BT5195 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m321 _journal_volume 66 _journal_year 2010 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 102.196 _cell_angle_gamma 90.000 _cell_length_a 10.8756 _cell_length_b 9.1742 _cell_length_c 20.7216 _exptl_crystal_F_000 1040.00 _reflns_d_resolution_high 0.8411 _[local]_cod_data_source_file bt5195Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 74off' _shelx_refln_list_code 4 _shelx_f_calc_maximum 298.89 _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+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -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 4 0 0 1705.52 1807.42 56.95 o 6 0 0 4797.69 5435.67 258.80 o 8 0 0 7941.22 7691.97 230.34 o 10 0 0 19047.63 19062.19 549.01 o 12 0 0 9351.62 10057.22 308.21 o 1 1 0 22559.01 22601.90 125.46 o 3 1 0 37445.37 36877.80 503.74 o 5 1 0 2613.04 2673.80 91.76 o 7 1 0 2449.75 2278.31 47.44 o 9 1 0 6962.17 6852.46 96.25 o 11 1 0 4225.53 4176.42 154.02 o 0 2 0 27105.89 27009.36 375.50 o 2 2 0 86.04 134.25 8.02 o 4 2 0 2016.00 1780.51 36.75 o 6 2 0 11062.92 11661.51 229.92 o 8 2 0 186.58 171.86 29.18 o 10 2 0 865.58 720.41 54.09 o 12 2 0 493.44 378.24 52.69 o 1 3 0 620.73 737.02 31.98 o 3 3 0 2588.82 2524.01 32.52 o 5 3 0 2359.02 2458.67 69.40 o 7 3 0 234.25 256.69 34.82 o 9 3 0 446.69 450.08 36.21 o 11 3 0 150.92 178.65 48.15 o 0 4 0 1145.48 938.25 61.06 o 2 4 0 9997.45 9683.14 77.11 o 4 4 0 4174.63 3943.54 81.61 o 6 4 0 8041.91 8125.47 153.35 o 8 4 0 3052.58 2929.81 113.53 o 10 4 0 2182.20 2064.96 80.20 o 1 5 0 25483.83 24346.18 179.24 o 3 5 0 6897.43 6697.51 117.44 o 5 5 0 5088.77 5163.56 90.08 o 7 5 0 3966.75 4015.68 92.82 o 9 5 0 3079.85 3162.92 87.05 o 11 5 0 7483.90 7615.04 270.50 o 0 6 0 39226.41 40654.29 409.97 o 2 6 0 22984.46 23766.27 168.76 o 4 6 0 188.21 195.58 15.34 o 6 6 0 704.63 594.40 36.60 o 8 6 0 6035.81 6294.64 106.17 o 10 6 0 11096.07 11343.16 348.77 o 1 7 0 5396.16 5557.46 155.21 o 3 7 0 548.02 574.86 44.56 o 5 7 0 236.14 268.82 38.13 o 7 7 0 111.02 109.67 31.57 o 9 7 0 1229.18 1094.06 89.86 o 0 8 0 55.47 66.35 29.75 o 2 8 0 346.00 292.25 20.69 o 4 8 0 92.95 100.83 25.54 o 6 8 0 259.78 203.98 37.24 o 8 8 0 99.46 26.42 44.61 o 1 9 0 1887.27 1998.20 113.50 o 3 9 0 1646.20 1492.28 102.11 o 5 9 0 2445.21 2346.96 208.35 o 7 9 0 1762.63 1855.83 137.42 o 0 10 0 2845.51 2642.69 284.52 o 2 10 0 1710.34 1772.15 118.87 o 4 10 0 5465.78 5335.18 294.57 o -11 1 1 2643.15 2764.71 144.58 o -9 1 1 10581.33 10269.88 205.79 o -7 1 1 1058.82 884.95 58.88 o -5 1 1 1316.22 1385.37 31.28 o -3 1 1 8086.29 7973.18 85.78 o -1 1 1 54255.86 53686.80 607.81 o 1 1 1 17563.22 17186.72 98.84 o 3 1 1 11964.11 12127.87 249.40 o 5 1 1 798.07 1045.14 46.89 o 7 1 1 2880.49 2677.00 69.94 o 9 1 1 5475.52 5305.65 115.92 o 11 1 1 386.24 433.14 48.21 o -12 2 1 912.47 870.94 83.05 o -10 2 1 1303.45 1325.89 60.37 o -8 2 1 8420.68 8248.08 145.50 o -6 2 1 35505.50 36548.30 602.37 o -4 2 1 48713.26 49538.19 526.06 o -2 2 1 8241.58 7869.87 69.95 o 0 2 1 3555.06 3096.06 23.97 o 2 2 1 38.69 53.97 15.09 o 4 2 1 38402.45 38201.37 494.61 o 6 2 1 26683.03 26344.34 283.93 o 8 2 1 4067.39 4040.03 77.68 o 10 2 1 251.39 200.44 35.10 o 12 2 1 2676.38 2727.23 124.48 o -11 3 1 17.29 34.15 32.31 o -9 3 1 1917.22 1855.35 84.94 o -7 3 1 28420.76 29191.71 286.52 o -5 3 1 28387.10 27801.40 321.21 o -3 3 1 11871.32 11125.36 100.08 o -1 3 1 2154.67 2427.88 29.29 o 1 3 1 8101.61 7895.30 55.05 o 3 3 1 34270.84 33824.03 259.66 o 5 3 1 44649.08 46112.72 388.89 o 7 3 1 9836.75 9768.56 176.68 o 9 3 1 539.32 592.60 47.73 o 11 3 1 902.40 889.94 79.02 o -10 4 1 170.89 139.38 29.71 o -8 4 1 5794.16 6212.61 120.77 o -6 4 1 18616.53 17940.91 220.25 o -4 4 1 1540.76 1192.46 49.35 o -2 4 1 151.76 226.39 14.07 o 0 4 1 860.04 1038.19 34.47 o 2 4 1 32388.33 32632.18 205.33 o 4 4 1 33653.22 33939.16 278.01 o 6 4 1 11716.61 11797.48 197.91 o 8 4 1 6.09 3.09 17.99 o 10 4 1 182.25 141.27 34.75 o -11 5 1 667.69 504.13 60.78 o -9 5 1 1621.72 1295.31 118.10 o -7 5 1 128.93 173.44 28.17 o -5 5 1 138.09 155.88 17.50 o -3 5 1 175.55 200.09 16.84 o -1 5 1 2463.56 2402.70 44.04 o 1 5 1 1030.33 1034.29 37.86 o 3 5 1 11.90 4.60 20.06 o 5 5 1 139.02 108.67 26.33 o 7 5 1 773.15 769.58 43.12 o 9 5 1 247.64 237.18 26.07 o 11 5 1 7.73 89.81 30.91 o -10 6 1 1231.15 1150.46 76.66 o -8 6 1 916.79 939.42 58.56 o -6 6 1 1258.29 1155.55 61.46 o -4 6 1 485.28 474.74 32.43 o -2 6 1 4008.72 3905.36 92.89 o 0 6 1 521.24 511.21 34.06 o 2 6 1 9148.62 9156.19 99.25 o 4 6 1 1533.33 1496.77 70.86 o 6 6 1 2099.94 1941.08 66.42 o 8 6 1 600.77 631.46 50.67 o 10 6 1 1189.00 1231.12 92.50 o -9 7 1 4453.48 4413.04 177.61 o -7 7 1 3302.22 3340.93 97.17 o -5 7 1 2282.86 2232.95 117.00 o -3 7 1 4214.28 4167.53 124.74 o -1 7 1 15318.62 15308.39 212.99 o 1 7 1 11141.78 11093.63 146.96 o 3 7 1 1964.86 2027.03 89.65 o 5 7 1 5128.77 5310.06 96.32 o 7 7 1 5298.79 5296.26 171.80 o 9 7 1 3400.82 3289.92 169.09 o -8 8 1 6657.46 6906.07 272.87 o -6 8 1 9118.87 9248.39 224.06 o -4 8 1 9986.13 10161.24 164.10 o -2 8 1 434.11 504.59 28.38 o 0 8 1 820.23 897.59 55.23 o 2 8 1 8367.91 8436.50 141.14 o 4 8 1 18867.38 19058.14 194.43 o 6 8 1 5286.02 5270.47 120.25 o 8 8 1 2710.02 2507.36 134.97 o -7 9 1 6867.65 7009.45 164.56 o -5 9 1 9395.86 9590.84 242.41 o -3 9 1 534.70 522.44 41.36 o -1 9 1 27.64 59.21 23.22 o 1 9 1 30.47 67.03 23.19 o 3 9 1 7335.43 7419.85 168.69 o 5 9 1 9852.92 9891.73 256.30 o 7 9 1 1999.53 1824.02 174.12 o -4 10 1 1587.40 1349.15 107.20 o -2 10 1 16.31 80.54 43.97 o 0 10 1 1129.87 1140.36 93.20 o 2 10 1 145.35 68.14 32.50 o 4 10 1 804.23 791.37 81.87 o -12 0 2 19558.88 19345.28 1015.00 o -10 0 2 16626.45 17351.24 728.06 o -8 0 2 547.22 585.90 53.89 o -6 0 2 1401.98 1659.59 81.27 o -4 0 2 29418.49 29701.55 554.14 o 2 0 2 10480.35 10701.64 86.56 o 4 0 2 356.31 508.36 40.00 o 6 0 2 11870.48 11832.41 361.64 o 8 0 2 35871.70 37316.04 1524.44 o 10 0 2 15564.68 16768.50 552.67 o 12 0 2 1561.65 1446.21 143.92 o -11 1 2 2674.68 2610.16 127.07 o -9 1 2 2855.23 2796.29 88.11 o -7 1 2 956.02 948.07 48.66 o -5 1 2 12581.34 12774.20 188.34 o -3 1 2 45319.49 45039.69 376.93 o -1 1 2 27683.06 28142.96 278.63 o 1 1 2 9429.21 9069.65 55.31 o 3 1 2 4896.49 4623.60 46.15 o 5 1 2 2033.91 1858.56 54.89 o 7 1 2 12107.18 11934.00 129.35 o 9 1 2 8740.83 8890.09 246.15 o 11 1 2 3514.84 3845.22 167.51 o -12 2 2 3.64 81.64 28.67 o -10 2 2 380.96 348.01 31.12 o -8 2 2 802.63 700.30 99.05 o -6 2 2 398.46 258.25 22.16 o -4 2 2 139.48 269.46 23.01 o -2 2 2 21441.76 21400.42 126.83 o 0 2 2 24919.53 25104.50 143.72 o 2 2 2 11926.47 11767.76 79.44 o 4 2 2 5096.96 5136.33 126.52 o 6 2 2 237.93 300.86 25.17 o 8 2 2 62.98 46.11 25.29 o 10 2 2 1712.26 1523.23 76.94 o 12 2 2 456.78 393.13 95.44 o -11 3 2 47.36 20.07 38.05 o -9 3 2 436.77 391.78 37.07 o -7 3 2 555.86 593.22 40.51 o -5 3 2 946.88 921.73 46.12 o -3 3 2 745.28 754.70 29.21 o -1 3 2 14070.08 14686.27 87.58 o 1 3 2 10151.41 9933.41 62.12 o 3 3 2 771.67 844.79 48.56 o 5 3 2 433.22 355.43 24.03 o 7 3 2 1394.87 1341.70 56.22 o 9 3 2 896.74 900.98 52.40 o 11 3 2 364.42 320.29 73.15 o -10 4 2 682.67 672.58 58.36 o -8 4 2 2361.50 2344.55 87.27 o -6 4 2 4419.80 4214.56 74.20 o -4 4 2 7277.72 6805.75 87.10 o -2 4 2 3953.77 3641.63 42.70 o 0 4 2 9900.48 9927.86 78.44 o 2 4 2 33785.56 34153.50 363.33 o 4 4 2 10881.05 11128.40 180.41 o 6 4 2 5981.42 6095.03 93.24 o 8 4 2 1202.64 1324.19 78.14 o 10 4 2 1570.60 1446.48 85.40 o -11 5 2 6748.81 6739.32 193.24 o -9 5 2 1126.07 1262.22 87.54 o -7 5 2 5398.60 5448.05 83.18 o -5 5 2 6260.70 6196.76 77.05 o -3 5 2 21742.24 21442.80 167.03 o -1 5 2 17993.64 17440.19 137.02 o 1 5 2 24238.25 24407.18 184.23 o 3 5 2 5043.22 5107.91 79.05 o 5 5 2 8667.62 8808.35 147.39 o 7 5 2 2834.32 2852.75 118.62 o 9 5 2 7854.68 8029.87 141.30 o -10 6 2 7798.80 7396.62 231.17 o -8 6 2 526.76 538.85 42.89 o -6 6 2 828.96 676.72 48.91 o -4 6 2 9788.98 9854.44 120.37 o -2 6 2 63514.85 66287.19 415.81 o 0 6 2 36351.64 37466.93 275.87 o 2 6 2 6.29 52.73 22.79 o 4 6 2 6451.20 6291.05 102.86 o 6 6 2 1013.37 935.38 51.96 o 8 6 2 20336.09 21140.29 471.65 o 10 6 2 10425.10 10614.43 250.81 o -9 7 2 162.28 257.87 54.42 o -7 7 2 41.27 49.96 24.04 o -5 7 2 1924.65 1915.83 101.40 o -3 7 2 1413.56 1413.37 52.06 o -1 7 2 8101.74 8221.16 128.64 o 1 7 2 193.02 157.93 20.91 o 3 7 2 1206.24 1123.72 42.74 o 5 7 2 101.43 92.27 25.58 o 7 7 2 1701.64 1650.41 71.22 o 9 7 2 1265.66 1042.41 91.68 o -8 8 2 657.92 662.37 77.78 o -6 8 2 35.43 141.35 30.11 o -4 8 2 9.35 53.81 18.80 o -2 8 2 2224.30 2088.92 103.39 o 0 8 2 536.98 518.29 37.30 o 2 8 2 119.48 171.58 42.14 o 4 8 2 113.41 66.69 18.58 o 6 8 2 7.11 25.74 32.86 o 8 8 2 250.53 173.50 47.33 o -7 9 2 756.58 675.19 80.80 o -5 9 2 3091.66 2947.07 134.41 o -3 9 2 628.68 795.74 61.74 o -1 9 2 1927.35 2049.92 149.78 o 1 9 2 3954.66 3926.08 126.34 o 3 9 2 5617.71 5188.62 150.10 o 5 9 2 1662.42 1627.90 103.51 o -4 10 2 2865.39 2820.23 146.97 o -2 10 2 2355.76 2298.55 131.26 o 0 10 2 4033.14 4191.92 159.71 o 2 10 2 5126.55 5211.45 185.28 o 4 10 2 6156.32 6486.47 161.96 o -11 1 3 2646.64 2396.05 170.69 o -9 1 3 3205.50 3121.01 89.11 o -7 1 3 178.16 172.27 25.70 o -5 1 3 5493.47 5528.55 61.78 o -3 1 3 11526.29 11015.13 79.49 o -1 1 3 19398.69 18997.34 108.77 o 1 1 3 11104.15 11308.48 80.25 o 3 1 3 8868.52 8545.74 81.39 o 5 1 3 3575.40 3354.70 56.45 o 7 1 3 12539.73 13124.94 170.01 o 9 1 3 2005.17 1928.59 80.95 o 11 1 3 859.96 862.84 71.12 o -12 2 3 212.69 278.06 64.53 o -10 2 3 4634.61 4641.03 142.65 o -8 2 3 14257.26 14302.46 166.84 o -6 2 3 23299.79 22806.23 237.69 o -4 2 3 2467.24 2271.81 33.00 o -2 2 3 658.60 829.08 23.72 o 0 2 3 25203.14 24802.64 227.33 o 4 2 3 39952.23 40514.81 461.36 o 6 2 3 7514.96 7312.01 124.87 o 8 2 3 244.31 324.75 33.90 o 10 2 3 1144.81 1198.68 67.46 o -11 3 3 1951.08 1936.53 85.29 o -9 3 3 13846.09 14271.16 205.26 o -7 3 3 29266.64 29681.06 239.95 o -5 3 3 5589.90 5099.46 69.05 o -3 3 3 364.53 355.28 18.41 o -1 3 3 965.66 950.30 22.36 o 1 3 3 89332.45 91415.07 1265.80 o 3 3 3 58671.82 58718.92 418.70 o 5 3 3 22297.60 22490.37 255.16 o 7 3 3 137.06 216.63 23.90 o 9 3 3 296.24 298.67 42.08 o 11 3 3 2453.89 2680.92 113.78 o -10 4 3 1833.26 1691.12 94.16 o -8 4 3 15070.99 14782.14 170.09 o -6 4 3 8124.15 7893.75 78.05 o -4 4 3 3362.10 3359.03 57.93 o -2 4 3 831.38 692.44 31.29 o 0 4 3 1318.92 1054.99 33.80 o 2 4 3 6832.55 6476.77 96.70 o 4 4 3 21812.94 21618.85 166.43 o 6 4 3 1395.10 1430.37 68.33 o 8 4 3 4.60 44.55 25.92 o 10 4 3 960.62 945.32 63.04 o -11 5 3 1121.52 1056.49 104.74 o -9 5 3 115.33 48.90 28.25 o -7 5 3 1107.93 977.73 61.00 o -5 5 3 208.32 180.42 16.95 o -3 5 3 1534.06 1569.42 57.55 o -1 5 3 3722.09 3790.70 54.11 o 1 5 3 38.89 52.43 15.63 o 3 5 3 4764.70 4889.83 100.43 o 5 5 3 2337.05 2083.20 76.91 o 7 5 3 1601.30 1533.90 78.60 o 9 5 3 432.63 428.68 53.98 o -10 6 3 664.83 468.69 56.40 o -8 6 3 1547.36 1366.16 62.95 o -6 6 3 644.68 650.66 38.51 o -4 6 3 5328.44 5346.59 73.50 o -2 6 3 2451.03 2427.32 61.96 o 0 6 3 3560.14 3306.88 93.23 o 2 6 3 558.14 600.83 35.03 o 4 6 3 539.67 605.79 40.14 o 6 6 3 1009.98 885.18 57.33 o 8 6 3 1530.82 1540.35 92.02 o 10 6 3 849.05 748.79 88.12 o -9 7 3 2579.15 2602.92 128.33 o -7 7 3 1327.33 1197.87 60.70 o -5 7 3 3221.86 3334.16 70.25 o -3 7 3 13257.92 13655.03 158.79 o -1 7 3 16204.94 16626.04 199.02 o 1 7 3 4656.67 4492.04 94.23 o 3 7 3 22.46 35.52 38.75 o 5 7 3 782.10 772.71 50.53 o 7 7 3 5524.52 5378.27 128.58 o 9 7 3 5539.27 5513.99 172.12 o -8 8 3 6919.31 7231.89 255.21 o -6 8 3 9298.75 9708.90 235.46 o -4 8 3 2355.49 2322.73 118.12 o -2 8 3 569.86 732.19 41.19 o 0 8 3 2836.69 2893.62 141.15 o 2 8 3 16387.39 16583.16 241.74 o 4 8 3 14070.74 14252.14 330.37 o 6 8 3 4751.72 5081.02 249.24 o 8 8 3 411.82 442.15 59.67 o -7 9 3 8622.05 8900.79 178.37 o -5 9 3 1097.60 942.59 74.16 o -3 9 3 863.21 744.93 56.61 o -1 9 3 417.31 415.06 45.71 o 1 9 3 6042.60 6111.28 214.33 o 3 9 3 23282.62 23843.63 605.83 o 5 9 3 6077.62 5695.98 163.62 o -4 10 3 11.80 41.78 36.30 o -2 10 3 2168.39 2009.53 176.49 o 0 10 3 253.04 290.93 37.47 o 2 10 3 3392.57 3191.65 145.34 o 4 10 3 881.57 806.08 78.68 o -12 0 4 5211.74 5092.73 343.31 o -10 0 4 3464.61 3350.76 168.25 o -8 0 4 1632.81 1434.53 126.56 o -6 0 4 4719.46 4756.19 138.45 o -4 0 4 62727.77 62280.04 923.43 o 0 0 4 4668.67 4549.55 69.99 o 2 0 4 47.69 111.73 14.92 o 4 0 4 50.39 0.71 16.09 o 6 0 4 49601.79 49565.42 859.55 o 8 0 4 31541.09 32776.80 1565.02 o 10 0 4 3754.85 3817.06 157.08 o 12 0 4 96.52 116.78 40.69 o -11 1 4 1533.54 1777.08 127.46 o -9 1 4 525.78 500.68 45.19 o -7 1 4 5863.74 5881.25 69.35 o -5 1 4 26368.80 25859.71 269.17 o -3 1 4 19572.76 19181.74 157.13 o -1 1 4 19528.05 19138.83 110.89 o 1 1 4 19654.61 19457.03 111.71 o 3 1 4 7617.76 7775.13 83.02 o 5 1 4 9347.71 9013.65 94.62 o 7 1 4 9157.21 8978.63 118.67 o 9 1 4 3829.98 3934.30 120.65 o 11 1 4 2460.70 2297.40 148.32 o -12 2 4 357.24 299.85 54.44 o -10 2 4 1.22 4.66 45.18 o -8 2 4 7320.51 7103.29 136.03 o -6 2 4 1269.99 1163.51 40.19 o -4 2 4 5070.52 5260.39 60.08 o -2 2 4 3533.87 3430.15 40.53 o 0 2 4 1910.16 1883.77 25.13 o 2 2 4 51.37 23.22 25.84 o 4 2 4 6079.22 5805.55 85.27 o 6 2 4 359.41 404.31 30.23 o 8 2 4 1327.01 1265.54 54.52 o 10 2 4 1559.85 1529.61 78.32 o -11 3 4 9.96 -10.97 25.64 o -9 3 4 244.02 290.21 29.90 o -7 3 4 1671.41 1733.62 47.19 o -5 3 4 58.61 52.78 20.74 o -3 3 4 223.03 240.18 15.30 o -1 3 4 8090.07 8109.08 58.80 o 1 3 4 3330.54 3631.60 77.21 o 3 3 4 13849.54 14603.26 138.29 o 5 3 4 14.71 36.80 19.07 o 7 3 4 500.05 460.77 31.37 o 9 3 4 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