#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2212800.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_2212800_Fobs loop_ _publ_author_name 'von Chrzanowski, Lars S.' 'Lutz, Martin' 'Spek, Anthony L.' 'Dijkstra, Harm P.' 'van Koten, Gerard' _publ_section_title ; {4-Allyloxy-2,6-bis[(dimethylamino)methyl]phenyl-\k^3^C^1^,N,N'}iodidopalladium(II) ; _journal_coeditor_code BT2299 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1096 _journal_page_last m1098 _journal_volume 63 _journal_year 2007 _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 90.966 _cell_angle_gamma 90.000 _cell_length_a 8.9404 _cell_length_b 12.7563 _cell_length_c 15.0229 _exptl_crystal_F_000 936.00 _reflns_d_resolution_high 0.7703 _[local]_cod_data_source_file bt2299Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' s2193a' _shelx_refln_list_code 4 _shelx_f_calc_maximum 398.16 _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 1 0 0 81.65 133.57 7.64 o 3 0 0 216.70 239.21 17.09 o 4 0 0 83743.00 80972.13 2112.33 o 5 0 0 1042.91 995.51 28.52 o 6 0 0 38435.64 38201.48 923.86 o 7 0 0 1783.59 1748.70 58.84 o 8 0 0 15740.68 15499.47 483.71 o 9 0 0 1794.64 1721.11 118.96 o 10 0 0 14302.89 14556.91 903.40 o 11 0 0 1047.89 1079.95 78.10 o 1 1 0 28064.42 27146.80 421.37 o 2 1 0 4278.99 4547.83 76.43 o 3 1 0 20550.89 19708.11 327.22 o 4 1 0 2415.83 2394.52 42.34 o 5 1 0 14853.60 14489.39 229.27 o 6 1 0 1232.06 1296.97 26.06 o 7 1 0 7411.40 7512.32 143.66 o 8 1 0 1920.02 1910.00 53.53 o 9 1 0 3981.31 4150.11 109.85 o 10 1 0 1547.31 1467.14 68.79 o 11 1 0 1567.25 1565.53 80.40 o 0 2 0 31931.49 31689.06 662.91 o 1 2 0 919.77 919.89 15.47 o 2 2 0 37713.17 36634.47 586.60 o 3 2 0 810.54 862.72 16.30 o 4 2 0 11917.08 12019.87 197.91 o 5 2 0 234.76 259.52 10.95 o 6 2 0 4482.63 4498.42 78.54 o 7 2 0 37.58 49.22 8.37 o 8 2 0 3612.48 3817.55 87.68 o 9 2 0 83.86 52.38 19.79 o 10 2 0 2817.80 3008.65 117.19 o 11 2 0 27.47 29.81 37.11 o 1 3 0 11818.05 11266.48 153.94 o 2 3 0 2427.04 2668.14 37.12 o 3 3 0 41542.48 40392.62 668.84 o 4 3 0 582.20 695.76 15.24 o 5 3 0 23331.16 23007.09 376.43 o 6 3 0 193.93 192.86 11.54 o 7 3 0 18393.63 18304.54 359.82 o 8 3 0 463.05 501.15 19.59 o 9 3 0 7698.06 7995.52 223.02 o 10 3 0 778.39 692.98 51.29 o 11 3 0 3169.77 2852.57 127.13 o 0 4 0 39225.61 38295.07 731.51 o 1 4 0 3990.68 4124.79 59.24 o 2 4 0 17720.13 17608.07 252.73 o 3 4 0 1344.25 1436.54 25.08 o 4 4 0 7558.01 7095.19 111.22 o 5 4 0 1412.06 1402.95 29.83 o 6 4 0 5660.68 5635.89 105.10 o 7 4 0 1207.32 1272.43 34.71 o 8 4 0 2008.50 2115.27 59.16 o 9 4 0 125.67 175.05 23.80 o 10 4 0 837.37 786.81 50.54 o 11 4 0 481.03 582.29 45.42 o 1 5 0 190.56 210.97 12.65 o 2 5 0 490.91 547.66 10.59 o 3 5 0 74.04 118.54 9.87 o 4 5 0 2432.73 2429.66 40.89 o 5 5 0 101.02 120.36 8.67 o 6 5 0 1495.38 1499.86 31.58 o 7 5 0 7.26 25.67 10.58 o 8 5 0 101.43 110.40 11.49 o 9 5 0 431.32 352.42 26.96 o 10 5 0 522.40 470.11 39.44 o 11 5 0 467.52 467.48 50.82 o 0 6 0 16607.16 17308.17 307.38 o 1 6 0 599.26 728.00 13.41 o 2 6 0 7234.40 7318.11 94.80 o 3 6 0 1227.75 1298.80 21.36 o 4 6 0 3360.41 3339.23 59.47 o 5 6 0 190.29 210.68 12.98 o 6 6 0 789.02 805.93 30.91 o 7 6 0 29.71 37.37 11.73 o 8 6 0 847.12 875.97 37.54 o 9 6 0 3.39 -11.55 18.31 o 10 6 0 2367.73 2180.70 115.59 o 1 7 0 366.65 471.28 12.37 o 2 7 0 41.90 54.21 7.01 o 3 7 0 689.78 694.60 16.12 o 4 7 0 422.23 457.00 15.78 o 5 7 0 773.33 795.51 24.35 o 6 7 0 0.75 3.62 9.84 o 7 7 0 87.10 57.97 10.39 o 8 7 0 335.96 279.70 29.75 o 9 7 0 20.67 2.25 23.87 o 10 7 0 164.10 149.23 42.91 o 0 8 0 113.39 150.27 14.44 o 1 8 0 621.79 607.89 14.08 o 2 8 0 577.92 646.14 14.84 o 3 8 0 1907.07 2036.60 35.22 o 4 8 0 9.50 3.95 8.14 o 5 8 0 621.66 608.80 22.67 o 6 8 0 35.48 22.14 14.01 o 7 8 0 596.85 557.40 28.09 o 8 8 0 499.75 524.40 35.40 o 9 8 0 249.90 267.10 40.39 o 10 8 0 729.55 765.14 58.93 o 1 9 0 8614.33 8815.18 135.79 o 2 9 0 1062.71 1095.55 22.41 o 3 9 0 5203.06 5131.08 92.14 o 4 9 0 3201.05 3174.37 70.49 o 5 9 0 3373.51 3352.03 71.59 o 6 9 0 853.57 895.17 30.13 o 7 9 0 668.90 652.47 76.35 o 8 9 0 333.31 273.74 30.66 o 9 9 0 649.96 619.74 58.55 o 0 10 0 9383.63 9740.34 226.04 o 1 10 0 373.09 409.07 18.26 o 2 10 0 8697.40 9061.08 162.17 o 3 10 0 0.49 7.99 8.80 o 4 10 0 9306.25 9302.69 193.76 o 5 10 0 10.01 16.96 13.24 o 6 10 0 7410.58 7371.59 251.15 o 7 10 0 14.41 26.61 32.79 o 8 10 0 3016.80 3265.64 142.34 o 9 10 0 473.73 495.14 61.29 o 1 11 0 588.19 581.97 20.86 o 2 11 0 0.57 32.62 9.49 o 3 11 0 0.33 17.56 8.09 o 4 11 0 0.74 -11.36 12.74 o 5 11 0 906.50 908.38 42.01 o 6 11 0 102.16 133.92 22.10 o 7 11 0 216.73 188.48 38.09 o 8 11 0 86.93 119.12 41.75 o 0 12 0 4862.48 4925.39 162.10 o 1 12 0 185.22 165.33 15.36 o 2 12 0 5851.46 6028.38 137.56 o 3 12 0 2.55 1.35 9.69 o 4 12 0 4548.29 4598.75 112.98 o 5 12 0 10.61 16.81 15.01 o 6 12 0 3592.07 3382.01 162.73 o 7 12 0 844.98 1030.47 73.13 o 1 13 0 19762.73 20008.48 481.80 o 2 13 0 89.38 92.65 16.32 o 3 13 0 16266.04 16789.22 416.99 o 4 13 0 12.64 -21.76 21.76 o 5 13 0 7046.82 6919.45 343.22 o 6 13 0 280.35 258.62 40.60 o 7 13 0 4452.55 4222.22 286.70 o 0 14 0 2145.66 2132.31 100.29 o 1 14 0 8.52 44.68 22.56 o 2 14 0 3642.53 3697.42 130.08 o 3 14 0 36.44 -0.01 24.95 o 4 14 0 2326.57 2251.35 122.66 o 5 14 0 112.20 53.13 37.33 o 6 14 0 1899.04 1754.06 115.18 o 1 15 0 4477.07 4221.01 134.67 o 2 15 0 45.88 41.98 21.85 o 3 15 0 3422.49 3444.32 153.22 o 4 15 0 11.01 -32.78 32.78 o 0 16 0 9174.83 8993.41 479.41 o 1 16 0 10.45 16.69 25.54 o 2 16 0 7879.51 7474.31 407.15 o -11 1 1 2147.38 2095.05 118.74 o -10 1 1 560.12 503.78 41.59 o -9 1 1 4488.23 4631.14 130.83 o -8 1 1 18.11 25.07 11.30 o -7 1 1 9247.36 9520.64 207.77 o -6 1 1 167.31 209.43 11.77 o -5 1 1 19013.41 18166.40 323.77 o -4 1 1 83.29 103.13 7.49 o -3 1 1 24235.45 23085.59 414.84 o -2 1 1 18.32 64.98 5.67 o -1 1 1 39973.71 37398.56 745.50 o 0 1 1 20303.08 19842.53 293.58 o 1 1 1 33002.23 32585.57 531.98 o 2 1 1 12468.57 12927.99 203.36 o 3 1 1 24079.50 23329.54 476.05 o 4 1 1 833.79 787.85 19.74 o 5 1 1 23187.77 22288.64 398.36 o 6 1 1 1331.58 1250.51 29.25 o 7 1 1 14526.69 14792.94 276.85 o 8 1 1 708.67 729.65 33.02 o 9 1 1 8828.05 9066.13 280.91 o 10 1 1 1125.11 1114.15 60.29 o 11 1 1 4855.13 4692.39 260.55 o -11 2 1 252.28 191.47 46.02 o -10 2 1 6791.38 6705.17 247.14 o -9 2 1 1382.02 1381.14 47.42 o -8 2 1 11762.17 12156.10 253.53 o -7 2 1 1714.96 1677.83 36.90 o -6 2 1 18829.45 18434.51 326.62 o -5 2 1 3477.03 3461.88 56.87 o -4 2 1 28176.52 26924.47 411.19 o -3 2 1 3890.18 3901.41 64.94 o -2 2 1 31669.19 30495.82 464.84 o -1 2 1 5.63 15.99 4.70 o 0 2 1 60807.11 59053.05 885.17 o 1 2 1 2036.66 2102.94 30.70 o 2 2 1 158531.66 143717.66 2487.76 o 3 2 1 491.75 480.41 12.18 o 4 2 1 68672.63 67911.55 994.76 o 5 2 1 1385.01 1370.83 29.47 o 6 2 1 29208.63 28840.71 521.83 o 7 2 1 1476.13 1490.80 37.10 o 8 2 1 14946.19 15132.49 355.73 o 9 2 1 2126.95 1988.83 89.44 o 10 2 1 3917.63 4154.89 176.36 o 11 2 1 1126.54 1066.75 67.58 o -11 3 1 98.81 77.49 31.50 o -10 3 1 3399.75 3408.01 143.99 o -9 3 1 146.06 160.78 31.63 o -8 3 1 5404.80 5318.48 120.82 o -7 3 1 30.39 33.13 9.86 o -6 3 1 5779.95 5733.04 91.89 o -5 3 1 423.90 402.90 11.73 o -4 3 1 8074.11 7787.77 123.34 o -3 3 1 1942.85 1886.90 32.72 o -2 3 1 12346.19 12150.43 176.18 o -1 3 1 13395.92 13692.39 208.40 o 0 3 1 4768.15 4890.70 68.26 o 1 3 1 18608.98 18856.44 255.02 o 2 3 1 18107.31 17845.05 260.10 o 3 3 1 4698.47 4670.49 72.08 o 4 3 1 14994.36 15466.01 235.14 o 5 3 1 2069.74 2069.30 41.25 o 6 3 1 1465.08 1501.26 33.64 o 7 3 1 904.90 943.28 32.48 o 8 3 1 628.87 667.22 36.41 o 9 3 1 291.09 346.18 39.51 o 10 3 1 218.00 168.66 29.20 o 11 3 1 132.01 166.46 34.45 o -11 4 1 632.88 596.16 94.28 o -10 4 1 2989.59 3123.78 142.58 o -9 4 1 1629.51 1485.79 53.59 o -8 4 1 7416.33 7467.82 183.11 o -7 4 1 3232.47 3205.63 74.82 o -6 4 1 8321.07 8520.17 139.66 o -5 4 1 5790.60 5871.15 110.13 o -4 4 1 8992.66 8667.11 128.83 o -3 4 1 9065.04 9000.40 129.11 o -2 4 1 16183.79 15830.54 204.39 o -1 4 1 13897.40 13874.44 190.37 o 0 4 1 20825.05 20452.68 271.22 o 1 4 1 9718.87 9728.00 127.12 o 2 4 1 29223.95 29593.37 377.99 o 3 4 1 9892.15 9821.84 137.32 o 4 4 1 26005.75 26869.55 380.89 o 5 4 1 4608.21 4645.32 81.28 o 6 4 1 11037.42 11634.73 205.57 o 7 4 1 1618.10 1594.21 45.16 o 8 4 1 2512.94 2449.98 75.94 o 9 4 1 1283.05 1165.19 48.75 o 10 4 1 779.33 772.98 56.24 o 11 4 1 468.55 497.02 50.46 o -11 5 1 166.07 139.86 40.20 o -10 5 1 185.98 154.14 32.58 o -9 5 1 235.64 229.77 32.27 o -8 5 1 487.39 463.67 24.48 o -7 5 1 1300.64 1322.03 34.52 o -6 5 1 1247.87 1206.25 26.98 o -5 5 1 6238.50 6288.51 105.57 o -4 5 1 1002.58 1040.62 24.54 o -3 5 1 10930.94 11114.98 150.99 o -2 5 1 2926.44 3055.53 44.20 o -1 5 1 18978.27 18830.47 254.81 o 0 5 1 403.70 398.12 9.62 o 1 5 1 5084.22 4955.29 63.71 o 2 5 1 38.05 78.07 4.74 o 3 5 1 1279.19 997.82 20.95 o 4 5 1 107.73 106.70 7.02 o 5 5 1 5194.19 5032.24 83.20 o 6 5 1 145.90 166.51 15.75 o 7 5 1 3162.68 3315.48 87.51 o 8 5 1 115.90 94.16 18.24 o 9 5 1 2623.25 2483.30 91.21 o 10 5 1 1.35 16.28 23.29 o 11 5 1 1461.08 1398.41 91.08 o -10 6 1 436.82 342.61 46.68 o -9 6 1 5522.22 5785.04 218.82 o -8 6 1 366.61 343.60 24.35 o -7 6 1 6674.36 6872.88 155.63 o -6 6 1 35.68 60.53 9.53 o -5 6 1 11264.70 11657.14 199.52 o -4 6 1 915.28 982.95 19.22 o -3 6 1 17012.02 16958.52 248.21 o -2 6 1 1088.57 1073.45 18.35 o -1 6 1 23488.19 24160.28 345.42 o 0 6 1 165.15 144.79 7.89 o 1 6 1 23473.94 23959.13 304.24 o 2 6 1 1017.38 981.60 15.63 o 3 6 1 4703.21 4649.01 72.93 o 4 6 1 281.55 250.16 12.30 o 5 6 1 984.15 955.50 22.82 o 6 6 1 236.87 210.27 14.37 o 7 6 1 862.19 866.90 25.87 o 8 6 1 495.07 442.95 32.34 o 9 6 1 268.97 335.85 31.83 o 10 6 1 3.27 31.29 27.98 o -10 7 1 4759.81 4759.76 259.35 o -9 7 1 409.11 306.14 31.44 o -8 7 1 5739.93 6127.80 185.08 o -7 7 1 66.83 90.85 12.83 o -6 7 1 4592.22 4496.76 117.00 o -5 7 1 77.58 64.26 11.32 o -4 7 1 8358.82 7970.55 253.64 o -3 7 1 354.22 347.11 10.61 o -2 7 1 12514.50 12407.18 169.08 o -1 7 1 1190.79 1242.17 22.07 o 0 7 1 9848.30 9938.71 141.93 o 1 7 1 1809.78 2043.67 29.38 o 2 7 1 9129.18 9246.66 113.66 o 3 7 1 703.92 801.65 18.76 o 4 7 1 2611.79 2608.99 45.64 o 5 7 1 1040.33 1056.33 34.44 o 6 7 1 152.70 168.37 12.54 o 7 7 1 285.84 257.25 15.25 o 8 7 1 164.29 154.44 20.31 o 9 7 1 14.05 5.14 23.34 o 10 7 1 406.67 413.68 67.81 o -10 8 1 63.90 117.62 49.97 o -9 8 1 0.48 -5.48 31.68 o -8 8 1 7.97 9.59 20.28 o -7 8 1 27.17 16.46 14.35 o -6 8 1 469.31 459.37 23.12 o -5 8 1 111.76 102.36 17.06 o -4 8 1 1898.96 1898.33 36.31 o -3 8 1 242.44 259.69 15.45 o -2 8 1 1019.01 1049.77 19.80 o -1 8 1 5.87 12.95 6.70 o 0 8 1 1340.52 1480.25 25.94 o 1 8 1 925.71 1086.33 19.76 o 2 8 1 43.41 47.36 5.96 o 3 8 1 248.42 247.85 11.43 o 4 8 1 3.18 33.36 10.03 o 5 8 1 174.74 166.81 13.85 o 6 8 1 405.47 380.36 21.51 o 7 8 1 3.33 15.42 17.07 o 8 8 1 617.53 580.73 36.59 o 9 8 1 25.29 59.24 21.44 o 10 8 1 324.25 318.55 50.35 o -9 9 1 1076.83 1004.49 75.61 o -8 9 1 2593.21 2542.50 104.17 o -7 9 1 837.73 814.60 42.60 o -6 9 1 5064.36 5136.29 156.57 o -5 9 1 833.98 843.91 27.50 o -4 9 1 4432.22 4494.00 101.47 o -3 9 1 587.26 598.09 19.11 o -2 9 1 8860.27 8995.08 142.81 o -1 9 1 55.09 54.87 7.43 o 0 9 1 7971.09 7699.62 120.74 o 1 9 1 1739.08 1708.34 30.79 o 2 9 1 4572.14 4554.05 72.73 o 3 9 1 2125.79 2289.91 47.11 o 4 9 1 4472.67 4369.79 99.26 o 5 9 1 284.80 237.94 15.98 o 6 9 1 1534.40 1620.22 45.96 o 7 9 1 424.41 356.83 26.69 o 8 9 1 634.86 565.45 39.71 o 9 9 1 36.81 31.34 37.74 o -9 10 1 1025.79 962.63 65.73 o -8 10 1 375.69 309.81 43.32 o -7 10 1 2342.58 2429.14 107.11 o -6 10 1 93.57 80.63 16.15 o -5 10 1 4646.98 4586.17 140.13 o -4 10 1 385.06 353.81 15.81 o -3 10 1 4295.24 4351.31 83.44 o -2 10 1 1495.21 1414.89 29.65 o -1 10 1 6732.55 6658.52 126.78 o 0 10 1 992.20 938.73 22.13 o 1 10 1 6495.63 6405.09 124.38 o 2 10 1 1203.84 1179.43 26.37 o 3 10 1 1903.47 1869.31 51.86 o 4 10 1 861.46 795.45 28.61 o 5 10 1 1827.71 1838.23 55.41 o 6 10 1 439.91 391.05 25.97 o 7 10 1 1654.08 1475.57 61.95 o 8 10 1 697.36 723.62 62.28 o 9 10 1 364.08 222.14 46.26 o -8 11 1 366.91 467.89 50.66 o -7 11 1 4035.78 3908.73 212.76 o -6 11 1 233.65 282.35 37.09 o -5 11 1 3761.55 3761.74 126.17 o -4 11 1 490.06 501.86 28.76 o -3 11 1 6012.73 6110.42 114.42 o -2 11 1 722.84 749.52 21.64 o -1 11 1 8175.36 8321.32 163.83 o 0 11 1 294.12 288.21 14.86 o 1 11 1 10024.72 10181.81 177.59 o 2 11 1 18.73 9.81 6.75 o 3 11 1 13452.14 13867.54 317.74 o 4 11 1 126.62 125.14 15.72 o 5 11 1 12088.15 12055.97 366.07 o 6 11 1 574.01 530.68 32.73 o 7 11 1 6417.64 6578.05 327.99 o 8 11 1 656.81 509.53 59.88 o -7 12 1 151.82 154.26 54.26 o -6 12 1 3769.15 3869.38 161.54 o -5 12 1 119.77 206.94 65.05 o -4 12 1 5779.77 5832.08 139.74 o -3 12 1 171.95 153.75 12.82 o -2 12 1 5492.99 5678.36 120.02 o -1 12 1 258.55 248.18 16.04 o 0 12 1 6131.35 6518.12 137.29 o 1 12 1 1638.93 1605.84 44.74 o 2 12 1 4905.49 5020.09 108.35 o 3 12 1 1374.68 1347.66 48.50 o 4 12 1 5415.78 5503.55 154.33 o 5 12 1 1334.50 1366.53 63.07 o 6 12 1 5329.45 5418.31 211.65 o 7 12 1 1145.29 1106.26 77.73 o -7 13 1 503.15 447.88 52.53 o -6 13 1 1059.63 1053.91 80.81 o -5 13 1 231.76 205.37 39.31 o -4 13 1 507.61 492.63 34.32 o -3 13 1 38.39 45.82 21.51 o -2 13 1 451.75 477.47 31.04 o -1 13 1 375.18 358.90 19.63 o 0 13 1 195.95 162.51 19.03 o 1 13 1 191.41 162.39 19.49 o 2 13 1 94.65 93.46 20.76 o 3 13 1 223.01 207.82 23.72 o 4 13 1 160.45 139.62 23.05 o 5 13 1 642.95 604.50 44.31 o 6 13 1 4.38 -8.00 44.68 o 7 13 1 25.50 30.82 40.77 o -6 14 1 4105.47 3917.16 208.93 o -5 14 1 293.26 302.68 51.15 o -4 14 1 6937.19 7040.61 339.70 o -3 14 1 8.98 10.54 20.09 o -2 14 1 9839.71 9573.72 342.19 o -1 14 1 57.22 51.77 18.43 o 0 14 1 11102.68 11547.81 290.22 o 1 14 1 118.44 110.04 21.20 o 2 14 1 10138.39 10517.92 359.00 o 3 14 1 693.00 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