#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2208131.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_2208131_Fobs loop_ _publ_author_name 'Pan, Yue-Li' 'Zhao, Feng' 'Yang, Song' _publ_section_title ; Dichlorobis[4-(methylsulfanyl)aniline-\kN]palladium(II) ; _journal_coeditor_code NG6268 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m239 _journal_page_last m240 _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 101.751 _cell_angle_gamma 90.000 _cell_length_a 14.5222 _cell_length_b 7.8998 _cell_length_c 7.6175 _exptl_crystal_F_000 456.00 _reflns_d_resolution_high 0.7967 _[local]_cod_data_source_file ng6268Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 0725am2 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 206.58 _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 10880.79 -0.55 0.37 o 2 0 0 7291.16 6758.86 157.53 o 3 0 0 8939.11 8767.78 143.00 o 4 0 0 506.05 483.17 10.95 o 5 0 0 4197.06 4134.39 70.39 o 6 0 0 261.00 237.10 8.18 o 7 0 0 2405.31 2157.21 40.30 o 8 0 0 10.76 24.45 6.18 o 9 0 0 2462.58 2446.57 68.67 o 10 0 0 1063.35 1035.59 60.84 o 11 0 0 1171.81 1098.81 103.49 o 12 0 0 12908.43 12025.17 558.25 o 13 0 0 4248.48 4474.56 83.05 o 14 0 0 2954.36 2914.83 84.77 o 15 0 0 554.39 646.15 30.46 o 16 0 0 2317.46 2373.12 75.02 o 1 1 0 2726.49 2908.89 33.92 o 2 1 0 487.39 559.04 9.30 o 3 1 0 4090.41 4526.02 47.09 o 4 1 0 2201.51 2355.92 29.28 o 5 1 0 1708.41 1799.03 27.43 o 6 1 0 1225.38 1283.93 21.26 o 7 1 0 1065.58 1143.03 23.61 o 8 1 0 464.50 464.86 12.53 o 9 1 0 236.73 213.29 8.42 o 10 1 0 1814.66 1762.01 41.74 o 11 1 0 72.98 68.08 4.53 o 12 1 0 97.92 102.64 5.52 o 13 1 0 506.51 478.99 13.63 o 14 1 0 20.59 34.12 5.79 o 15 1 0 108.01 105.91 11.84 o 17 1 0 113.63 116.28 16.54 o 0 2 0 3947.10 4092.95 98.18 o 1 2 0 322.54 282.34 11.31 o 2 2 0 4430.99 4716.38 63.72 o 3 2 0 2592.43 2671.06 29.08 o 4 2 0 11338.28 12114.68 124.17 o 5 2 0 12391.03 13220.83 135.72 o 6 2 0 848.79 650.13 9.55 o 7 2 0 11384.44 11537.83 135.30 o 8 2 0 5571.76 5743.40 80.43 o 9 2 0 7363.91 7569.52 105.02 o 10 2 0 2040.30 2080.17 40.16 o 11 2 0 810.06 771.18 17.62 o 12 2 0 1748.40 1628.00 38.21 o 13 2 0 2.57 15.04 5.22 o 14 2 0 1314.85 1365.43 43.60 o 15 2 0 28.27 37.55 7.04 o 16 2 0 954.74 989.37 34.03 o 17 2 0 1269.10 1360.02 54.31 o 1 3 0 5874.50 6846.80 115.39 o 2 3 0 637.20 653.33 9.78 o 3 3 0 5093.98 5425.97 74.31 o 4 3 0 471.96 501.29 7.95 o 5 3 0 4952.07 5256.27 56.37 o 6 3 0 83.07 81.81 3.24 o 7 3 0 533.35 564.76 9.28 o 8 3 0 275.34 279.20 7.25 o 9 3 0 1531.81 1525.18 23.10 o 10 3 0 69.60 75.75 5.98 o 11 3 0 2785.19 2694.16 88.69 o 12 3 0 80.97 83.37 12.01 o 13 3 0 0.98 6.56 4.81 o 14 3 0 123.29 139.33 11.82 o 15 3 0 265.75 288.93 16.43 o 16 3 0 0.37 3.33 11.23 o 17 3 0 1083.73 1139.68 34.81 o 0 4 0 5734.79 5565.77 136.12 o 1 4 0 7268.20 7836.93 133.06 o 2 4 0 11336.20 12613.49 158.91 o 3 4 0 3838.54 3950.44 56.26 o 4 4 0 2923.23 2928.84 37.87 o 5 4 0 1754.61 1730.12 24.33 o 6 4 0 14.70 18.79 2.23 o 7 4 0 857.13 893.86 13.34 o 8 4 0 521.16 509.02 13.29 o 9 4 0 1578.58 1505.59 84.42 o 10 4 0 1951.59 1916.81 44.06 o 11 4 0 2403.49 2337.11 51.94 o 12 4 0 2175.46 2319.82 83.21 o 13 4 0 1241.04 1250.41 35.38 o 14 4 0 4090.20 3997.80 121.41 o 15 4 0 1586.74 1550.07 42.16 o 16 4 0 1075.21 1080.12 34.53 o 1 5 0 103.07 137.27 9.49 o 2 5 0 2395.46 2541.21 37.07 o 3 5 0 1.69 0.55 2.09 o 4 5 0 2708.16 2622.97 35.49 o 5 5 0 671.04 676.51 12.96 o 6 5 0 17.59 22.17 3.98 o 7 5 0 1134.34 1076.75 28.40 o 8 5 0 239.18 225.92 12.28 o 9 5 0 45.66 54.21 7.90 o 10 5 0 1320.54 1250.75 33.81 o 11 5 0 49.01 46.13 8.13 o 12 5 0 574.78 533.22 21.68 o 13 5 0 28.90 23.78 7.75 o 14 5 0 68.14 54.93 10.01 o 15 5 0 1.34 6.43 6.79 o 0 6 0 598.13 533.53 22.98 o 1 6 0 344.39 351.58 11.83 o 2 6 0 594.34 627.91 14.01 o 3 6 0 2170.68 2215.78 36.34 o 4 6 0 1038.91 1029.10 18.19 o 5 6 0 4036.95 4047.91 78.09 o 6 6 0 10991.68 11189.94 193.80 o 7 6 0 5399.54 5396.89 101.54 o 8 6 0 2284.25 2292.40 51.67 o 9 6 0 1236.56 1119.03 32.01 o 10 6 0 1676.77 1530.43 40.46 o 11 6 0 430.44 412.45 19.44 o 12 6 0 278.66 301.94 18.10 o 13 6 0 425.50 423.29 21.10 o 14 6 0 10.42 20.71 10.79 o 1 7 0 661.73 627.63 17.99 o 2 7 0 135.40 152.00 6.48 o 3 7 0 1299.49 1278.44 48.48 o 4 7 0 53.18 57.66 14.62 o 5 7 0 237.48 245.37 13.65 o 6 7 0 17.32 30.30 8.70 o 7 7 0 118.80 107.87 10.63 o 8 7 0 0.19 -3.36 4.73 o 9 7 0 976.29 936.05 30.23 o 10 7 0 6.22 3.03 6.06 o 11 7 0 1146.92 1152.32 36.25 o 12 7 0 44.30 55.24 10.43 o 0 8 0 820.23 840.23 22.49 o 1 8 0 3814.32 4107.57 114.54 o 2 8 0 2579.03 2555.07 56.18 o 3 8 0 1856.92 1819.28 44.17 o 4 8 0 969.31 983.37 29.68 o 5 8 0 266.41 263.02 15.02 o 6 8 0 1091.86 1081.48 32.57 o 7 8 0 137.53 149.39 12.95 o 8 8 0 528.81 460.19 25.15 o 9 8 0 312.86 289.52 37.77 o 10 8 0 1275.23 1182.63 48.04 o 1 9 0 147.03 109.49 16.36 o 2 9 0 491.90 490.51 43.52 o 3 9 0 109.63 135.98 15.23 o 4 9 0 512.25 546.91 22.64 o 5 9 0 393.50 419.97 23.93 o 6 9 0 70.28 84.33 11.05 o 7 9 0 142.69 132.56 13.36 o -16 1 1 1882.68 1942.30 90.78 o -15 1 1 1181.91 1191.73 31.51 o -14 1 1 1027.15 1054.74 22.86 o -13 1 1 2953.53 3009.23 59.30 o -12 1 1 465.00 450.92 15.49 o -11 1 1 4506.78 4301.09 100.41 o -10 1 1 289.04 275.55 7.53 o -9 1 1 3795.02 3750.98 47.92 o -8 1 1 2488.88 2376.68 43.29 o -7 1 1 2135.81 2123.57 28.07 o -6 1 1 10355.58 10532.57 122.79 o -5 1 1 1663.21 1582.37 20.93 o -4 1 1 21742.14 21895.29 285.80 o -3 1 1 3315.96 3172.37 44.45 o -2 1 1 14348.92 15324.05 202.04 o -1 1 1 9906.76 10292.29 118.58 o 0 1 1 1599.10 1683.50 17.72 o 1 1 1 16295.78 17328.25 243.00 o 2 1 1 17.64 11.84 3.77 o 3 1 1 9344.09 9647.48 128.52 o 4 1 1 1259.92 1164.06 14.14 o 5 1 1 3914.00 3838.77 41.55 o 6 1 1 5753.34 5669.53 68.08 o 7 1 1 1780.03 1732.19 27.49 o 8 1 1 8318.71 8614.97 102.86 o 9 1 1 1093.37 1105.45 17.76 o 10 1 1 5507.76 5607.52 96.03 o 11 1 1 1348.84 1393.23 45.66 o 12 1 1 1556.59 1581.87 33.09 o 13 1 1 1680.78 1716.27 31.98 o 14 1 1 287.34 344.75 23.76 o 15 1 1 1764.29 1790.02 133.77 o 16 1 1 93.19 119.76 16.71 o 17 1 1 1235.46 1224.94 50.31 o -17 2 1 1.60 19.77 6.88 o -16 2 1 142.64 170.86 13.04 o -15 2 1 231.08 251.35 14.33 o -14 2 1 128.01 147.78 11.14 o -13 2 1 215.92 216.75 12.24 o -12 2 1 30.31 31.33 4.84 o -11 2 1 3.80 4.75 2.77 o -10 2 1 395.93 387.33 9.16 o -9 2 1 455.62 456.44 9.69 o -8 2 1 257.49 238.13 6.66 o -7 2 1 511.65 487.22 9.27 o -6 2 1 198.20 218.69 5.65 o -5 2 1 10.72 8.76 1.67 o -4 2 1 455.50 461.86 16.36 o -3 2 1 135.08 128.52 4.67 o -2 2 1 16.08 20.12 1.65 o -1 2 1 356.72 393.21 7.70 o 0 2 1 45.60 27.96 2.19 o 1 2 1 1157.52 1208.19 18.78 o 2 2 1 3.67 1.99 1.69 o 3 2 1 165.46 163.71 5.22 o 4 2 1 127.19 135.17 4.95 o 5 2 1 419.04 408.12 6.79 o 6 2 1 141.31 133.09 3.84 o 7 2 1 998.62 942.79 21.36 o 8 2 1 30.91 30.39 2.77 o 9 2 1 74.47 67.76 5.47 o 10 2 1 127.81 125.14 7.14 o 11 2 1 262.37 250.01 9.81 o 12 2 1 186.80 183.51 9.21 o 13 2 1 287.05 284.65 11.10 o 14 2 1 27.37 36.60 8.58 o 15 2 1 11.26 29.24 9.57 o 16 2 1 31.68 47.70 12.19 o -17 3 1 277.51 291.29 17.64 o -16 3 1 1788.89 1876.60 47.01 o -15 3 1 1187.70 1181.25 33.66 o -14 3 1 1142.83 1150.88 32.37 o -13 3 1 2700.50 2705.35 102.44 o -12 3 1 559.64 563.57 23.33 o -11 3 1 3613.13 3712.13 57.81 o -10 3 1 807.16 739.47 16.91 o -9 3 1 2001.63 2059.99 34.45 o -8 3 1 2466.31 2367.64 42.84 o -7 3 1 1126.42 1082.92 16.75 o -6 3 1 4806.07 5064.71 61.96 o -5 3 1 1679.23 1675.91 19.96 o -4 3 1 6353.73 6665.68 70.09 o -3 3 1 5429.00 5765.24 60.92 o -2 3 1 6915.45 7442.32 101.86 o -1 3 1 6095.85 6418.35 99.53 o 0 3 1 5783.72 6444.48 153.01 o 1 3 1 7095.99 7606.67 84.57 o 2 3 1 2851.36 3050.07 44.02 o 3 3 1 6391.11 6575.91 90.03 o 4 3 1 1415.90 1386.94 22.82 o 5 3 1 4601.13 4547.01 64.44 o 6 3 1 2669.76 2667.56 34.23 o 7 3 1 1517.13 1443.72 25.12 o 8 3 1 4061.82 4073.15 159.72 o 9 3 1 694.76 662.61 19.67 o 10 3 1 3725.54 3513.69 358.76 o 11 3 1 970.40 1002.34 22.20 o 12 3 1 1563.07 1600.79 44.30 o 13 3 1 2072.83 2156.87 49.91 o 14 3 1 521.18 507.17 20.67 o 15 3 1 1847.42 1900.84 47.25 o 16 3 1 287.50 292.96 24.72 o -16 4 1 100.93 85.54 11.87 o -15 4 1 221.38 250.05 16.28 o -14 4 1 78.06 94.23 11.06 o -13 4 1 142.83 166.13 12.74 o -12 4 1 44.68 52.68 8.88 o -11 4 1 0.95 0.69 5.14 o -10 4 1 57.04 47.80 7.28 o -9 4 1 595.83 585.84 14.57 o -8 4 1 324.88 296.32 9.69 o -7 4 1 845.97 821.12 17.35 o -6 4 1 205.71 185.52 6.63 o -5 4 1 142.72 145.24 5.37 o -4 4 1 0.90 3.63 1.91 o -3 4 1 965.21 989.00 14.31 o -2 4 1 560.21 611.50 12.67 o -1 4 1 2935.96 3168.77 46.86 o 0 4 1 661.35 650.68 22.11 o 1 4 1 292.47 316.78 7.16 o 2 4 1 65.17 68.92 5.00 o 3 4 1 788.13 766.87 15.07 o 4 4 1 230.63 223.52 9.06 o 5 4 1 1471.08 1438.63 24.58 o 6 4 1 84.72 90.18 4.90 o 7 4 1 434.45 450.32 10.52 o 8 4 1 21.85 26.25 3.97 o 9 4 1 52.64 50.70 4.67 o 10 4 1 8.21 8.51 3.56 o 11 4 1 579.43 563.05 20.91 o 12 4 1 44.04 38.55 8.36 o 13 4 1 313.70 322.87 17.20 o 14 4 1 33.46 39.05 8.27 o 15 4 1 25.07 34.34 8.77 o -15 5 1 422.20 426.80 20.98 o -14 5 1 561.32 557.03 51.70 o -13 5 1 793.67 788.14 27.35 o -12 5 1 1096.70 1038.87 33.68 o -11 5 1 1428.87 1377.34 36.72 o -10 5 1 2211.03 2022.96 46.83 o -9 5 1 2706.85 2641.95 151.79 o -8 5 1 2356.82 2349.55 39.82 o -7 5 1 4128.23 4187.66 63.82 o -6 5 1 2935.82 2897.51 58.22 o -5 5 1 1788.38 1751.30 38.52 o -4 5 1 2850.54 2785.36 49.91 o -3 5 1 1563.71 1602.67 23.42 o -2 5 1 1923.57 1964.03 32.24 o -1 5 1 2008.26 2070.24 40.95 o 0 5 1 1641.29 1780.14 35.68 o 1 5 1 2616.44 2786.54 35.60 o 2 5 1 2322.65 2408.77 38.16 o 3 5 1 3538.52 3675.39 54.76 o 4 5 1 3326.87 3393.65 51.08 o 5 5 1 3496.11 3544.39 53.35 o 6 5 1 4031.04 4187.20 54.65 o 7 5 1 1914.63 1920.09 29.05 o 8 5 1 1958.27 1915.04 45.93 o 9 5 1 1899.66 1838.86 80.94 o 10 5 1 1000.38 1004.58 30.05 o 11 5 1 912.16 841.57 27.93 o 12 5 1 833.73 803.73 38.30 o 13 5 1 593.28 633.88 25.07 o 14 5 1 606.31 587.46 28.03 o -14 6 1 123.94 130.89 13.79 o -13 6 1 266.46 266.96 17.60 o -12 6 1 26.13 34.70 8.02 o -11 6 1 42.09 52.71 8.85 o -10 6 1 334.79 332.93 16.64 o -9 6 1 79.23 80.22 9.61 o -8 6 1 225.09 229.11 24.11 o -7 6 1 537.80 497.33 18.84 o -6 6 1 132.42 120.03 9.79 o -5 6 1 250.70 246.59 12.79 o -4 6 1 603.80 581.67 19.20 o -3 6 1 45.72 46.46 6.56 o -2 6 1 645.45 604.62 18.97 o -1 6 1 379.49 358.88 10.85 o 0 6 1 102.14 123.92 6.45 o 1 6 1 383.27 353.77 13.17 o 2 6 1 82.09 70.86 5.60 o 3 6 1 18.18 31.05 4.26 o 4 6 1 455.25 401.35 18.23 o 5 6 1 399.01 374.17 11.37 o 6 6 1 588.94 575.14 15.65 o 7 6 1 182.77 201.50 16.19 o 8 6 1 39.52 40.27 7.40 o 9 6 1 28.57 39.52 7.82 o 10 6 1 183.50 165.32 13.46 o 11 6 1 46.29 53.39 19.32 o 12 6 1 230.92 213.56 15.98 o 13 6 1 154.20 178.10 20.19 o -12 7 1 1705.12 1689.09 72.50 o -11 7 1 879.89 820.41 29.21 o -10 7 1 1369.19 1280.15 37.31 o -9 7 1 1089.72 985.71 30.98 o -8 7 1 830.18 759.72 25.90 o -7 7 1 1062.08 1034.11 30.51 o -6 7 1 563.82 555.32 20.67 o -5 7 1 1932.97 1822.25 43.26 o -4 7 1 763.34 775.93 24.28 o -3 7 1 1764.73 1761.70 41.23 o -2 7 1 2033.40 2059.23 45.73 o -1 7 1 2130.63 2114.61 109.40 o 0 7 1 3004.53 3113.80 41.87 o 1 7 1 2555.53 2641.96 36.54 o 2 7 1 3473.13 3759.02 59.03 o 3 7 1 1493.66 1530.03 33.30 o 4 7 1 2509.74 2476.48 52.18 o 5 7 1 802.70 782.71 25.18 o 6 7 1 677.89 697.63 23.91 o 7 7 1 1035.29 1030.27 30.85 o 8 7 1 309.85 306.47 16.80 o 9 7 1 901.81 880.69 30.64 o 10 7 1 383.40 346.49 18.77 o 11 7 1 1166.22 1064.78 34.90 o 12 7 1 794.12 780.05 30.05 o -10 8 1 0.65 4.24 6.90 o -9 8 1 188.32 182.53 14.99 o -8 8 1 37.30 36.41 14.97 o -7 8 1 4.70 15.92 6.69 o -6 8 1 157.62 181.99 32.99 o -5 8 1 163.51 174.85 12.93 o -4 8 1 61.57 57.46 8.45 o -3 8 1 200.28 219.71 13.90 o -2 8 1 4.61 6.44 8.18 o -1 8 1 79.76 78.42 11.14 o 0 8 1 227.38 220.12 12.17 o 1 8 1 23.53 34.73 4.56 o 2 8 1 100.35 132.37 12.45 o 3 8 1 141.76 142.39 14.80 o 4 8 1 24.66 38.47 9.75 o 5 8 1 171.38 195.70 13.68 o 6 8 1 91.79 83.90 10.21 o 7 8 1 16.23 11.27 8.96 o 8 8 1 109.40 109.55 20.71 o 9 8 1 39.22 53.07 11.31 o -7 9 1 1593.65 1398.10 47.61 o -6 9 1 970.63 886.96 30.58 o -5 9 1 2426.69 2347.87 56.37 o -4 9 1 312.49 301.01 17.27 o -3 9 1 1046.25 1087.60 47.00 o -2 9 1 308.17 314.81 14.41 o -1 9 1 421.21 409.69 16.81 o 0 9 1 945.74 979.37 26.93 o 4 9 1 1982.14 1902.11 48.42 o 5 9 1 1453.19 1415.94 40.26 o 6 9 1 1124.90 1034.88 33.74 o -17 0 2 2799.66 2897.08 87.73 o -16 0 2 860.40 946.95 39.34 o -15 0 2 4578.29 4863.22 130.21 o -14 0 2 4103.59 4469.46 120.11 o -13 0 2 3349.47 3373.68 93.65 o -12 0 2 190.52 169.66 9.61 o -11 0 2 451.94 466.55 14.98 o -10 0 2 7692.50 7307.28 125.61 o -9 0 2 6.48 13.40 4.87 o -8 0 2 3187.93 3036.59 64.84 o -7 0 2 208.45 199.61 11.23 o -6 0 2 2039.39 2036.82 37.64 o -5 0 2 6035.65 6154.13 102.96 o -4 0 2 2595.12 2540.65 44.31 o -3 0 2 25794.86 26594.15 600.90 o -2 0 2 8852.99 9643.55 126.91 o -1 0 2 42676.69 43070.61 560.39 o 0 0 2 5.65 -0.82 1.73 o 1 0 2 5.24 20.07 8.67 o 2 0 2 34175.10 36342.96 576.29 o 3 0 2 2288.18 2290.98 69.45 o 4 0 2 5900.81 6083.63 147.44 o 5 0 2 236.89 208.36 12.01 o 6 0 2 1657.16 1594.10 40.30 o 7 0 2 671.93 648.50 18.45 o 8 0 2 1174.12 1164.72 25.87 o 9 0 2 3613.64 3526.81 73.02 o 10 0 2 1380.69 1424.60 46.65 o 11 0 2 8324.23 8867.39 221.07 o 12 0 2 645.95 640.58 29.24 o 13 0 2 974.38 981.94 39.34 o 14 0 2 2239.88 2121.76 69.28 o 15 0 2 2626.83 2671.83 83.90 o 16 0 2 1210.76 1312.15 52.22 o -18 1 2 27.97 33.94 11.66 o -17 1 2 114.44 140.65 16.88 o -16 1 2 204.50 201.91 15.41 o -15 1 2 6.89 10.85 4.80 o -14 1 2 61.02 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