#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/10/2211038.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_2211038_Fobs loop_ _publ_author_name 'Calmuschi-Cula, Beatrice' 'Timofte, Claudia' 'Englert, Ulli' _publ_section_title ; (S)-[2-(1-Aminoethyl)phenyl]chloro(3-chloropyridine)palladium(II) acetone 0.25-solvate ; _journal_coeditor_code HG2100 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m2791 _journal_page_last m2793 _journal_volume 62 _journal_year 2006 _space_group_IT_number 20 _symmetry_space_group_name_Hall 'C 2c 2' _symmetry_space_group_name_H-M 'C 2 2 21' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 22.3123 _cell_length_b 35.9680 _cell_length_c 15.3001 _exptl_crystal_F_000 6208.00 _reflns_d_resolution_high .7324 _[local]_cod_data_source_file hg21003sup2.hkl _[local]_cod_data_source_block 3 #BEGIN Tags that were not found in dictionaries: _shelx_title ' S04 ' _shelx_refln_list_code 4 _shelx_f_calc_maximum 1669.25 _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' '-x, -y, z+1/2' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' 'x+1/2, -y+1/2, -z' '-x+1/2, -y+1/2, z+1/2' '-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 120673.42 140546.50 3035.32 o 6 0 0 1488826.20 1585131.00 38481.51 o 8 0 0 7784.67 5718.18 531.58 o 10 0 0 64919.12 69742.28 1909.94 o 12 0 0 586549.30 615796.12 15154.54 o 14 0 0 35715.50 36785.60 1195.80 o 16 0 0 143027.60 141579.92 3773.92 o 18 0 0 56806.50 52596.61 2667.09 o 20 0 0 6752.94 7267.80 594.84 o 22 0 0 21375.32 21908.65 1024.14 o 24 0 0 1780.60 1636.89 481.82 o 26 0 0 465.58 39.48 870.36 o 28 0 0 1206.16 2689.93 1246.02 o 3 1 0 2904.07 2592.24 83.27 o 5 1 0 391353.70 434113.20 6963.26 o 7 1 0 204972.90 222077.50 3907.66 o 9 1 0 281.44 234.53 119.92 o 11 1 0 253490.32 257038.51 4566.55 o 13 1 0 15923.18 13473.04 708.65 o 15 1 0 412.38 167.15 167.96 o 17 1 0 68780.50 65043.89 1377.11 o 19 1 0 17952.64 17094.81 588.22 o 21 1 0 13030.23 13436.15 554.03 o 23 1 0 41641.30 43690.27 1115.10 o 25 1 0 9158.00 9308.64 696.73 o 27 1 0 5856.24 7542.17 860.24 o 29 1 0 7860.40 7006.18 1511.93 o 2 2 0 935820.10 950803.90 15049.47 o 4 2 0 457896.20 505751.10 7140.44 o 6 2 0 580875.93 643281.90 11094.93 o 8 2 0 285699.21 307689.90 5382.59 o 10 2 0 66696.17 60680.36 1194.09 o 12 2 0 56965.13 58949.35 1199.95 o 14 2 0 43277.70 42960.50 1268.65 o 16 2 0 34069.54 33450.95 815.89 o 18 2 0 52644.83 51641.71 1160.85 o 20 2 0 8984.10 8514.30 442.47 o 22 2 0 10397.62 10945.57 607.25 o 24 2 0 45056.49 46718.66 1310.34 o 26 2 0 5374.55 5935.19 648.05 o 28 2 0 44050.36 47070.68 3135.16 o 3 3 0 4534.62 3930.03 209.14 o 5 3 0 165184.60 175996.50 2867.37 o 7 3 0 128828.30 132323.53 2374.32 o 9 3 0 80.13 217.87 115.61 o 11 3 0 202097.60 204068.32 3660.71 o 13 3 0 128687.60 126085.40 2359.94 o 15 3 0 12559.34 11443.03 486.49 o 17 3 0 85421.46 82252.37 1670.35 o 19 3 0 40851.40 38090.03 943.95 o 21 3 0 3001.96 2955.56 316.90 o 23 3 0 33180.47 34406.80 958.09 o 25 3 0 7937.76 8436.06 702.31 o 27 3 0 3633.95 4269.58 738.15 o 29 3 0 87.48 1088.34 1140.90 o 0 4 0 763419.70 845910.20 19650.17 o 4 4 0 23587.00 22942.91 693.49 o 6 4 0 500628.03 534809.93 9241.36 o 8 4 0 3112.44 3202.75 188.91 o 10 4 0 56946.19 60051.63 1184.30 o 12 4 0 202753.62 208369.70 3755.26 o 14 4 0 934.47 1050.89 194.86 o 16 4 0 2657.99 3703.94 291.69 o 18 4 0 3264.05 3600.24 309.37 o 20 4 0 271.61 495.80 222.98 o 22 4 0 16826.33 17048.36 836.06 o 24 4 0 16725.70 18362.44 792.14 o 26 4 0 2515.69 3310.40 635.66 o 28 4 0 4862.48 5615.34 1131.63 o 30 4 0 18949.32 18529.60 2080.83 o 1 5 0 92.64 66.68 29.60 o 3 5 0 4866.20 4755.48 191.68 o 5 5 0 62990.16 66365.30 1133.38 o 7 5 0 35145.89 34087.82 697.90 o 9 5 0 13900.54 14125.07 386.39 o 11 5 0 314747.84 332470.80 5854.25 o 13 5 0 138224.20 132622.50 3461.25 o 15 5 0 3971.14 3955.21 284.83 o 17 5 0 171235.50 171395.21 3205.70 o 19 5 0 67567.87 63920.04 1393.46 o 21 5 0 3960.09 4278.19 351.77 o 23 5 0 46969.38 45410.99 1270.42 o 25 5 0 2985.33 3677.35 544.35 o 27 5 0 38.53 124.46 699.41 o 29 5 0 8023.87 8007.52 1226.05 o 0 6 0 663269.50 730289.81 15611.43 o 2 6 0 16422.30 18535.30 488.53 o 4 6 0 18141.12 19266.70 454.45 o 6 6 0 82597.30 79738.74 1466.95 o 8 6 0 10588.48 10685.70 555.01 o 10 6 0 50732.20 56326.30 1123.46 o 12 6 0 202100.14 212685.60 3830.43 o 14 6 0 7774.83 9161.15 378.69 o 16 6 0 9182.15 9472.59 407.91 o 18 6 0 88.78 394.57 226.73 o 20 6 0 76.35 66.00 266.64 o 22 6 0 2351.29 2167.84 371.89 o 24 6 0 8486.68 8339.94 589.32 o 26 6 0 3656.90 2690.61 610.40 o 28 6 0 6465.16 6522.36 1552.12 o 30 6 0 26662.83 30881.63 2597.17 o 1 7 0 8330.21 8745.56 386.68 o 3 7 0 2947.33 3379.68 128.67 o 5 7 0 51596.14 50883.12 894.82 o 7 7 0 9975.16 8696.06 301.64 o 9 7 0 1910.99 2035.03 178.08 o 11 7 0 227951.50 235342.73 4204.00 o 13 7 0 18239.42 16095.80 679.45 o 15 7 0 17288.25 18006.66 775.36 o 17 7 0 156362.50 158284.64 2980.23 o 19 7 0 42678.71 42401.32 1025.92 o 21 7 0 2303.34 2146.83 302.41 o 23 7 0 61216.52 58252.07 1519.77 o 25 7 0 16249.74 16503.18 886.82 o 27 7 0 1200.18 1570.37 628.19 o 29 7 0 1539.37 1512.63 880.41 o 0 8 0 1151244.00 1327918.30 28016.64 o 2 8 0 411325.62 441201.90 7060.13 o 4 8 0 484415.81 519885.10 8323.11 o 6 8 0 1599.09 1531.03 132.48 o 8 8 0 229514.70 235792.32 4171.32 o 10 8 0 126495.90 126663.64 2335.21 o 12 8 0 172323.20 175134.64 3195.18 o 14 8 0 76068.94 76169.16 1527.77 o 16 8 0 76938.45 77788.61 1586.65 o 18 8 0 13145.28 13296.92 684.27 o 20 8 0 131.99 331.54 239.19 o 22 8 0 689.18 703.50 368.39 o 24 8 0 70260.71 75060.37 2094.84 o 26 8 0 1923.95 2119.22 653.27 o 28 8 0 26039.01 28890.47 1817.55 o 30 8 0 8774.31 10558.75 1811.84 o 1 9 0 511583.60 554899.90 8877.43 o 3 9 0 48155.05 45637.22 749.84 o 5 9 0 874.68 1005.27 117.37 o 7 9 0 79154.16 74356.72 1404.03 o 9 9 0 74414.56 75357.55 1444.94 o 11 9 0 166.85 162.25 151.38 o 13 9 0 103825.20 103153.74 1978.74 o 15 9 0 31042.61 30785.12 767.48 o 17 9 0 8937.26 8747.07 491.79 o 19 9 0 79863.14 80007.37 1677.98 o 21 9 0 611.35 751.91 294.20 o 23 9 0 41500.06 38381.44 1474.49 o 25 9 0 30292.60 30461.11 2087.90 o 27 9 0 36.23 -184.32 543.87 o 29 9 0 16152.73 17263.52 1513.27 o 0 10 0 2786410.00 3051881.00 73923.17 o 2 10 0 79477.85 82836.25 1396.20 o 4 10 0 20389.83 18675.89 421.65 o 6 10 0 59560.89 54214.22 1052.48 o 8 10 0 84207.38 90342.91 1691.01 o 10 10 0 42997.72 43124.98 909.30 o 12 10 0 250226.40 248945.60 4898.15 o 14 10 0 11523.43 11946.09 434.78 o 16 10 0 38523.84 38819.47 922.30 o 18 10 0 12684.05 12000.99 543.18 o 20 10 0 12318.93 13067.19 617.25 o 22 10 0 9678.80 10461.96 681.59 o 24 10 0 582.59 1120.03 460.95 o 26 10 0 13428.00 12787.63 971.90 o 28 10 0 2263.98 1930.83 725.20 o 1 11 0 323457.60 365290.34 5884.47 o 3 11 0 1567.96 1833.35 121.21 o 5 11 0 17459.87 15265.95 379.43 o 7 11 0 1577.84 1837.06 174.84 o 9 11 0 19273.16 17594.17 640.80 o 11 11 0 74790.02 72163.66 1425.79 o 13 11 0 16858.90 16551.68 863.88 o 15 11 0 8768.99 9065.39 735.15 o 17 11 0 66666.67 67079.59 1429.19 o 19 11 0 23676.83 25405.83 861.22 o 21 11 0 352.66 509.49 309.77 o 23 11 0 55059.10 55142.76 1959.83 o 25 11 0 13.79 485.07 459.09 o 27 11 0 704.08 345.64 585.56 o 29 11 0 2717.22 3867.93 1314.05 o 0 12 0 838021.20 975491.74 23744.89 o 2 12 0 328188.20 358280.30 5777.97 o 4 12 0 152966.62 151703.00 2509.99 o 6 12 0 1679.91 1758.71 151.28 o 8 12 0 299177.03 318310.43 5602.04 o 10 12 0 106286.40 106643.50 2005.34 o 12 12 0 1509.27 1576.54 199.52 o 14 12 0 27817.35 28027.55 711.36 o 16 12 0 25120.14 25752.86 710.70 o 18 12 0 25733.44 25890.61 1050.64 o 20 12 0 1661.31 1553.66 333.51 o 22 12 0 2465.95 1682.50 414.02 o 24 12 0 18337.94 19985.76 1662.28 o 26 12 0 709.69 162.79 535.81 o 28 12 0 37373.20 37669.97 1837.54 o 1 13 0 222839.60 248344.71 4045.55 o 3 13 0 81931.75 82501.67 1416.41 o 5 13 0 6307.11 6026.83 284.23 o 7 13 0 59272.10 58076.93 1143.00 o 9 13 0 1407.41 1438.35 178.10 o 11 13 0 4761.51 5656.86 280.97 o 13 13 0 151910.80 154651.53 2875.59 o 15 13 0 1692.81 2211.53 253.76 o 17 13 0 11801.49 12105.53 490.28 o 19 13 0 103513.00 103026.80 2303.57 o 21 13 0 3952.34 4263.62 496.77 o 23 13 0 10776.53 11033.16 882.49 o 25 13 0 3340.52 3084.96 616.93 o 27 13 0 9.22 -213.55 561.68 o 0 14 0 136373.20 142911.70 3630.89 o 2 14 0 2829.35 2154.45 202.11 o 4 14 0 30349.05 31175.95 613.11 o 6 14 0 82983.49 81087.73 1688.31 o 8 14 0 83721.05 86439.20 1647.49 o 10 14 0 11189.94 11171.33 437.69 o 12 14 0 36843.18 35979.14 1148.82 o 14 14 0 10669.87 11468.64 433.93 o 16 14 0 382.88 342.80 221.85 o 18 14 0 18652.52 18139.41 697.85 o 20 14 0 7630.47 7440.91 595.79 o 22 14 0 8671.54 8718.13 777.93 o 24 14 0 9854.50 10202.82 1238.81 o 26 14 0 69.63 117.33 536.44 o 28 14 0 569.25 1476.61 784.69 o 1 15 0 22435.57 21161.17 496.36 o 3 15 0 47597.01 45735.22 847.33 o 5 15 0 14149.46 13978.45 351.38 o 7 15 0 25444.97 24549.52 578.84 o 9 15 0 69023.39 71115.68 1515.79 o 11 15 0 30476.78 29083.06 785.81 o 13 15 0 69184.29 71017.06 1620.79 o 15 15 0 8687.70 8421.95 434.18 o 17 15 0 72919.59 72210.41 1535.54 o 19 15 0 7325.74 7967.65 575.67 o 21 15 0 828.29 715.30 436.02 o 23 15 0 6581.66 6253.49 712.09 o 25 15 0 11227.68 12060.65 1122.12 o 27 15 0 339.34 5.54 578.56 o 0 16 0 427777.00 448737.60 11042.99 o 2 16 0 2981.25 3641.36 206.96 o 4 16 0 453.72 791.16 124.48 o 6 16 0 23727.88 21592.64 484.37 o 8 16 0 2497.11 2774.05 237.88 o 10 16 0 6041.31 6042.38 299.30 o 12 16 0 86246.23 87649.59 1729.98 o 14 16 0 3956.48 3949.26 294.79 o 16 16 0 28050.10 27662.36 1190.30 o 18 16 0 1207.18 1792.91 331.70 o 20 16 0 1629.41 1119.86 459.29 o 22 16 0 607.89 587.29 628.96 o 24 16 0 1940.87 2774.55 589.44 o 26 16 0 5843.47 6111.10 792.49 o 28 16 0 4142.21 3373.23 1468.64 o 1 17 0 68171.55 65305.25 1267.63 o 3 17 0 33767.75 33323.14 664.89 o 5 17 0 119756.60 116200.71 1988.32 o 7 17 0 43.81 89.08 131.70 o 9 17 0 24420.32 25012.38 1013.72 o 11 17 0 222916.90 225125.12 4077.32 o 13 17 0 631.77 583.42 202.88 o 15 17 0 8.29 -197.76 197.76 o 17 17 0 83015.20 80618.97 1878.44 o 19 17 0 19666.01 21386.91 1118.95 o 21 17 0 2.33 -150.34 393.61 o 23 17 0 37604.46 37306.44 1615.66 o 25 17 0 10534.86 11776.58 999.85 o 27 17 0 1169.38 707.32 717.63 o 0 18 0 86842.58 93525.06 2489.40 o 2 18 0 181660.80 185836.51 3338.93 o 4 18 0 128688.40 124688.11 2128.44 o 6 18 0 73559.40 72764.16 1313.07 o 8 18 0 244919.74 250456.10 4143.69 o 10 18 0 71759.73 71376.20 1321.66 o 12 18 0 30643.44 28467.16 962.61 o 14 18 0 60796.43 59766.32 1290.12 o 16 18 0 6103.77 6393.37 499.28 o 18 18 0 8165.37 9605.45 637.38 o 20 18 0 14786.64 15079.10 975.69 o 22 18 0 153.40 518.67 461.22 o 24 18 0 9705.91 10330.20 928.57 o 26 18 0 6002.94 5346.47 819.22 o 28 18 0 15443.36 17583.48 2328.18 o 1 19 0 243847.80 264956.60 4694.29 o 3 19 0 157854.62 156705.40 2637.57 o 5 19 0 44.50 163.12 135.83 o 7 19 0 127378.80 128845.20 3298.15 o 9 19 0 143013.90 146851.30 2513.35 o 11 19 0 98.80 269.87 164.95 o 13 19 0 149062.40 146747.71 2776.58 o 15 19 0 84020.52 86567.46 1768.17 o 17 19 0 7094.20 7797.11 584.81 o 19 19 0 40692.54 36066.68 1493.15 o 21 19 0 16072.93 15692.11 1031.96 o 23 19 0 1671.26 1825.40 582.51 o 25 19 0 36010.06 38210.86 2032.87 o 27 19 0 727.74 -615.28 1147.08 o 0 20 0 631579.60 661437.60 16242.57 o 2 20 0 2077.35 1928.63 202.08 o 4 20 0 36166.95 35411.20 725.81 o 6 20 0 194929.40 191770.84 3215.93 o 8 20 0 6684.97 7219.23 293.18 o 10 20 0 25.74 5.45 153.13 o 12 20 0 124919.61 122402.60 2166.09 o 14 20 0 3523.37 3961.44 370.22 o 16 20 0 33134.37 35186.14 1156.44 o 18 20 0 7117.99 7173.54 718.02 o 20 20 0 1595.05 1828.88 532.67 o 22 20 0 36167.23 34126.17 1549.89 o 24 20 0 529.27 1567.42 610.66 o 26 20 0 3819.28 4613.60 936.33 o 1 21 0 467383.93 516457.50 9010.21 o 3 21 0 36892.41 37074.87 1224.67 o 5 21 0 178576.40 173093.00 2922.37 o 7 21 0 37309.65 36317.80 759.35 o 9 21 0 18135.73 16469.05 566.27 o 11 21 0 165931.04 164414.10 2826.48 o 13 21 0 36.75 501.56 250.50 o 15 21 0 415.75 385.22 294.26 o 17 21 0 112772.10 120461.20 3550.98 o 19 21 0 2483.17 3012.25 593.76 o 21 21 0 5.46 -354.70 434.86 o 23 21 0 7295.95 10239.38 1987.12 o 25 21 0 37.60 -536.58 536.58 o 27 21 0 8.14 -225.71 1348.06 o 0 22 0 80251.29 82942.27 2285.99 o 2 22 0 102419.02 101713.10 3064.44 o 4 22 0 71351.07 68924.34 1274.96 o 6 22 0 89226.98 87042.76 1568.57 o 8 22 0 84261.77 83266.27 1519.99 o 10 22 0 22460.52 22206.32 1030.59 o 12 22 0 14744.27 14082.76 452.85 o 14 22 0 17200.31 16878.35 872.55 o 16 22 0 9901.13 8252.50 740.79 o 18 22 0 2692.19 3077.74 561.33 o 20 22 0 23838.28 24072.21 1723.78 o 22 22 0 8155.74 8313.17 1081.69 o 24 22 0 3065.86 3028.46 714.15 o 26 22 0 9570.97 10048.59 1916.96 o 1 23 0 12684.55 12454.29 424.76 o 3 23 0 12778.23 11156.63 491.56 o 5 23 0 19268.95 19297.72 552.94 o 7 23 0 8951.46 8935.49 379.39 o 9 23 0 13853.92 13693.15 426.30 o 11 23 0 26028.22 25269.45 815.26 o 13 23 0 14497.92 13073.95 566.62 o 15 23 0 10913.08 10236.88 1461.09 o 17 23 0 1432.10 1999.50 578.13 o 19 23 0 25222.40 25003.04 1291.86 o 21 23 0 1077.29 1653.95 556.69 o 23 23 0 2011.14 2181.62 647.53 o 25 23 0 5493.16 5838.93 1050.77 o 0 24 0 182678.80 186146.40 4807.70 o 2 24 0 23651.60 21964.44 929.42 o 4 24 0 18254.59 18457.14 537.96 o 6 24 0 122806.30 121936.40 2136.35 o 8 24 0 33063.11 32724.09 730.48 o 10 24 0 23171.70 22039.19 820.12 o 12 24 0 1564.16 1183.35 259.61 o 14 24 0 23960.89 22771.98 970.10 o 16 24 0 15995.51 15561.09 1223.52 o 18 24 0 115.53 222.44 449.99 o 20 24 0 10947.11 12793.98 1036.25 o 22 24 0 18146.19 17856.67 1186.29 o 24 24 0 6886.06 7426.19 933.47 o 26 24 0 6955.76 7247.35 1892.23 o 1 25 0 2351.04 3381.00 272.05 o 3 25 0 48771.41 49903.39 1081.19 o 5 25 0 43019.08 40229.32 919.60 o 7 25 0 2703.56 2911.86 284.25 o 9 25 0 59454.46 57127.21 1133.26 o 11 25 0 19901.36 19608.64 610.49 o 13 25 0 8048.54 7704.98 547.26 o 15 25 0 17792.02 19766.90 1084.22 o 17 25 0 18062.46 16413.44 1183.20 o 19 25 0 2534.88 2631.24 603.24 o 21 25 0 685.40 891.61 552.93 o 23 25 0 141.41 -128.31 544.34 o 25 25 0 7014.76 9287.99 1923.15 o 0 26 0 234244.50 215387.10 11138.89 o 2 26 0 14875.15 14910.79 498.36 o 4 26 0 10916.53 11319.78 445.53 o 6 26 0 24936.16 23057.97 641.37 o 8 26 0 403.46 418.44 195.77 o 10 26 0 19370.38 18289.49 589.83 o 12 26 0 13641.06 13906.51 745.28 o 14 26 0 3459.23 3078.22 544.71 o 16 26 0 29276.09 29009.62 1356.85 o 18 26 0 3564.87 3337.79 604.26 o 20 26 0 930.23 1658.90 575.37 o 22 26 0 10252.76 10700.44 1006.03 o 24 26 0 171.51 281.15 870.55 o 1 27 0 188654.30 181814.80 3354.66 o 3 27 0 3911.60 3438.29 287.68 o 5 27 0 157881.90 157385.80 2946.62 o 7 27 0 43420.34 42141.67 904.41 o 9 27 0 70476.83 71053.28 1372.41 o 11 27 0 168856.70 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