#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/12/2211253.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_2211253_Fobs loop_ _publ_author_name 'Steel, Peter J.' 'Richardson, Chris' _publ_section_title ; Dichlorobis(2,5-diphenyl-1,3,4-thiadiazole-\kN^3^)palladium(II) ; _journal_coeditor_code AT2144 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m3210 _journal_page_last m3212 _journal_volume 62 _journal_year 2006 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 86.469 _cell_angle_beta 86.684 _cell_angle_gamma 61.745 _cell_length_a 10.2282 _cell_length_b 10.5992 _cell_length_c 14.0954 _exptl_crystal_F_000 656.00 _reflns_d_resolution_high 0.8393 _[local]_cod_data_source_file at2144Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 3crk in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 226.13 _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' 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 0 902.66 948.08 17.18 o 2 0 0 5482.76 5578.15 101.08 o 3 0 0 180.37 186.43 8.67 o 4 0 0 6050.27 6211.74 55.09 o 5 0 0 1174.80 1178.05 27.26 o 6 0 0 2129.28 2202.58 31.00 o 7 0 0 137.28 131.98 25.08 o 8 0 0 13.52 0.75 26.33 o 9 0 0 6.99 -22.46 29.39 o 10 0 0 264.86 260.81 37.07 o -10 1 0 250.79 206.88 39.33 o -9 1 0 12.36 -29.26 32.83 o -8 1 0 909.34 902.33 42.47 o -7 1 0 40.58 31.02 24.44 o -6 1 0 6050.44 6108.00 79.60 o -5 1 0 24.67 30.29 13.74 o -4 1 0 9675.38 8998.43 63.57 o -3 1 0 143.47 142.25 8.75 o -2 1 0 16151.73 15369.44 108.20 o -1 1 0 254.57 195.01 12.53 o 0 1 0 19008.92 17688.39 130.66 o 1 1 0 397.45 412.43 10.06 o 2 1 0 11988.77 12427.50 86.40 o 3 1 0 219.47 259.54 14.80 o 4 1 0 1190.67 1349.05 18.26 o 5 1 0 1816.10 1917.00 23.47 o 6 1 0 1166.38 1312.00 28.25 o 7 1 0 321.30 336.49 21.86 o 8 1 0 1820.78 1762.88 46.47 o 9 1 0 196.22 163.26 30.85 o 10 1 0 1706.41 1724.89 54.09 o 11 1 0 264.41 246.95 40.67 o -9 2 0 3.93 -27.22 33.47 o -8 2 0 1380.74 1445.19 47.57 o -7 2 0 67.52 47.44 25.84 o -6 2 0 6178.25 5876.98 58.19 o -5 2 0 307.07 323.44 17.27 o -4 2 0 3391.33 3385.71 34.17 o -3 2 0 2089.07 2043.59 21.92 o -2 2 0 8333.51 8107.61 107.80 o -1 2 0 244.11 259.88 33.78 o 0 2 0 642.38 659.40 29.23 o 1 2 0 1315.40 1223.35 19.21 o 2 2 0 1098.06 1104.29 14.87 o 3 2 0 256.57 286.76 12.98 o 4 2 0 1055.98 991.11 18.46 o 5 2 0 336.17 359.05 14.72 o 6 2 0 4459.12 4706.16 37.66 o 7 2 0 2193.40 2342.95 35.52 o 8 2 0 3578.30 3764.92 53.72 o 9 2 0 12.41 30.83 28.77 o 10 2 0 1806.17 1787.37 55.04 o 11 2 0 1.57 16.63 39.32 o -9 3 0 89.30 79.75 37.44 o -8 3 0 669.52 591.73 45.15 o -7 3 0 118.36 88.68 28.11 o -6 3 0 1231.76 1225.01 41.51 o -5 3 0 1476.63 1488.86 39.72 o -4 3 0 1541.17 1506.57 28.59 o -3 3 0 0.70 2.62 13.89 o -2 3 0 8197.57 7806.16 43.36 o -1 3 0 857.70 854.49 24.28 o 0 3 0 670.88 781.67 24.50 o 1 3 0 10142.60 9557.98 37.82 o 2 3 0 44536.19 44877.30 110.28 o 3 3 0 78.56 132.51 18.50 o 4 3 0 4449.99 4502.52 28.71 o 5 3 0 1758.40 1920.21 25.43 o 6 3 0 1470.72 1557.07 31.87 o 7 3 0 84.17 110.75 19.74 o 8 3 0 3222.12 3607.32 50.21 o 9 3 0 214.84 225.37 31.72 o 10 3 0 99.38 95.54 33.21 o 11 3 0 190.36 156.86 41.50 o -8 4 0 890.51 835.65 53.86 o -7 4 0 227.00 202.91 33.76 o -6 4 0 490.78 504.82 36.41 o -5 4 0 1302.13 1256.64 43.76 o -4 4 0 3226.15 3135.76 36.43 o -3 4 0 125.80 149.50 16.63 o -2 4 0 152.71 136.26 13.61 o -1 4 0 1.38 1.35 11.41 o 0 4 0 667.05 683.43 20.95 o 1 4 0 898.14 923.86 19.72 o 2 4 0 4383.14 4542.80 26.50 o 3 4 0 345.34 352.94 14.79 o 4 4 0 6006.24 6190.51 35.49 o 5 4 0 412.29 450.32 20.33 o 6 4 0 2404.40 2455.98 31.46 o 7 4 0 61.60 37.36 20.31 o 8 4 0 4934.42 5456.13 58.62 o 9 4 0 34.32 21.84 32.59 o 10 4 0 483.71 462.20 38.93 o 11 4 0 42.50 33.52 38.53 o -7 5 0 54.43 20.51 35.33 o -6 5 0 136.82 71.25 31.53 o -5 5 0 70.17 54.75 26.37 o -4 5 0 1561.97 1530.28 44.62 o -3 5 0 121.58 119.14 18.76 o -2 5 0 277.04 281.80 18.20 o -1 5 0 462.14 458.84 23.97 o 0 5 0 3194.46 3155.69 31.26 o 1 5 0 102.40 148.70 28.32 o 2 5 0 3863.40 3602.26 27.56 o 3 5 0 138.01 261.39 20.48 o 4 5 0 3262.46 3239.85 27.18 o 5 5 0 1098.94 1123.02 28.03 o 6 5 0 2635.74 2577.94 33.11 o 7 5 0 6.85 -2.90 21.04 o 8 5 0 1319.48 1436.19 42.23 o 9 5 0 139.03 110.63 31.13 o 10 5 0 791.67 811.06 55.92 o 11 5 0 12.04 -32.61 40.50 o 12 5 0 309.15 229.88 47.04 o -6 6 0 398.40 377.43 37.80 o -5 6 0 827.74 818.08 50.27 o -4 6 0 1084.89 1069.41 47.56 o -3 6 0 67.07 64.33 21.55 o -2 6 0 1627.30 1662.16 36.32 o -1 6 0 170.00 148.10 26.97 o 0 6 0 11427.39 11053.28 53.94 o 1 6 0 158.37 188.45 17.78 o 2 6 0 4448.14 4528.04 33.68 o 3 6 0 10909.22 10714.33 46.77 o 4 6 0 2514.86 2438.79 27.99 o 5 6 0 1289.59 1227.41 29.61 o 6 6 0 736.83 737.37 29.36 o 7 6 0 9.50 -4.55 22.66 o 8 6 0 58.98 34.77 25.26 o 9 6 0 107.88 84.89 29.51 o 10 6 0 7.57 -6.82 41.91 o 11 6 0 3.30 26.33 42.47 o 12 6 0 143.45 79.71 47.58 o -5 7 0 34.41 2.83 37.52 o -4 7 0 1318.45 1500.30 57.35 o -3 7 0 333.95 333.49 42.50 o -2 7 0 2131.73 2094.56 41.20 o -1 7 0 180.93 188.80 21.84 o 0 7 0 1444.70 1444.29 33.77 o 1 7 0 65.86 79.37 17.16 o 2 7 0 781.89 812.80 28.25 o 3 7 0 544.06 490.73 24.32 o 4 7 0 111.97 111.92 20.59 o 5 7 0 254.41 222.73 19.71 o 6 7 0 343.92 353.92 21.71 o 7 7 0 32.22 34.57 25.08 o 8 7 0 141.65 150.15 29.53 o 9 7 0 231.81 222.91 31.54 o 10 7 0 1663.61 1704.95 59.74 o 11 7 0 631.70 579.73 54.16 o 12 7 0 351.75 379.95 53.88 o -4 8 0 406.35 417.32 42.29 o -3 8 0 250.80 181.95 36.94 o -2 8 0 509.34 498.48 31.71 o -1 8 0 14.79 -2.09 23.65 o 0 8 0 28.95 14.89 22.36 o 1 8 0 7.03 10.72 21.56 o 2 8 0 15.96 15.94 19.06 o 3 8 0 62.15 51.73 23.85 o 4 8 0 941.76 918.72 38.13 o 5 8 0 22.53 29.14 23.69 o 6 8 0 809.75 782.24 38.31 o 7 8 0 560.02 544.69 41.63 o 8 8 0 1896.76 1884.26 49.52 o 9 8 0 201.31 175.42 33.02 o 10 8 0 1986.56 1985.48 57.11 o 11 8 0 1.75 -13.30 50.72 o -3 9 0 19.40 -34.13 40.60 o -2 9 0 715.10 705.73 56.07 o -1 9 0 70.23 54.20 31.00 o 0 9 0 100.90 104.65 26.84 o 1 9 0 261.43 268.37 33.82 o 2 9 0 1267.99 1257.28 48.89 o 3 9 0 87.37 58.56 28.15 o 4 9 0 3021.10 2906.96 49.68 o 5 9 0 683.51 663.68 37.55 o 6 9 0 1167.56 1199.69 45.56 o 7 9 0 11.38 51.73 37.63 o 8 9 0 1402.22 1357.41 61.43 o 9 9 0 95.38 65.68 43.62 o 10 9 0 340.61 330.27 50.08 o 11 9 0 35.10 70.27 62.36 o -1 10 0 0.18 18.44 53.51 o 0 10 0 366.02 404.79 41.97 o 1 10 0 113.06 74.49 36.37 o 2 10 0 589.74 613.48 40.70 o 3 10 0 360.13 380.78 38.18 o 4 10 0 2014.28 1875.51 50.53 o 5 10 0 16.13 22.55 30.83 o 6 10 0 1027.99 954.73 44.82 o 7 10 0 12.31 18.62 40.94 o 8 10 0 1221.68 1138.30 65.59 o 9 10 0 50.24 18.58 47.81 o 10 10 0 233.98 185.79 52.97 o 11 10 0 17.88 10.23 55.51 o 0 11 0 89.10 93.17 45.29 o 1 11 0 41.58 34.88 42.76 o 2 11 0 668.77 728.15 51.05 o 3 11 0 3.01 3.52 38.94 o 4 11 0 883.08 820.80 54.71 o 5 11 0 9.72 1.50 38.10 o 6 11 0 582.66 485.13 39.90 o 7 11 0 11.62 -19.93 46.13 o 8 11 0 364.98 392.57 51.41 o 9 11 0 17.77 21.95 52.36 o 10 11 0 191.66 113.26 58.54 o 3 12 0 284.74 314.97 48.53 o 4 12 0 204.71 173.02 46.56 o 5 12 0 24.51 21.67 43.77 o 6 12 0 360.28 333.38 50.90 o 7 12 0 14.94 8.36 53.64 o 8 12 0 51.89 60.45 55.81 o -8 -12 1 0.02 44.39 55.48 o -7 -12 1 286.04 248.28 55.33 o -6 -12 1 143.76 150.15 54.11 o -5 -12 1 20.55 15.50 46.49 o -4 -12 1 22.69 -1.35 46.13 o -3 -12 1 133.03 158.85 48.64 o -10 -11 1 12.09 21.60 55.92 o -9 -11 1 25.39 -1.71 52.00 o -8 -11 1 175.75 137.32 50.27 o -7 -11 1 90.17 71.78 47.09 o -6 -11 1 129.91 90.13 46.31 o -5 -11 1 150.64 102.53 37.17 o -4 -11 1 7.16 6.53 40.57 o -3 -11 1 1059.79 1096.64 59.18 o -2 -11 1 0.67 6.50 41.08 o -1 -11 1 598.72 618.38 48.58 o 0 -11 1 13.81 47.28 45.75 o -10 -10 1 181.26 180.27 53.13 o -9 -10 1 46.11 29.81 47.35 o -8 -10 1 0.25 1.21 44.07 o -7 -10 1 275.79 279.24 44.68 o -6 -10 1 83.57 86.92 40.58 o -5 -10 1 2834.14 2741.07 57.75 o -4 -10 1 171.07 154.39 32.55 o -3 -10 1 1009.19 1093.72 54.13 o -2 -10 1 90.43 92.09 36.24 o -1 -10 1 433.71 473.35 41.49 o 0 -10 1 1.35 -6.88 42.39 o 1 -10 1 640.13 671.14 47.39 o -11 -9 1 1178.06 1089.14 128.85 o -10 -9 1 0.05 -33.57 47.25 o -9 -9 1 1208.10 1190.88 65.24 o -8 -9 1 113.99 95.54 39.81 o -7 -9 1 811.32 801.28 51.30 o -6 -9 1 307.28 291.54 30.58 o -5 -9 1 4909.66 4563.44 56.50 o -4 -9 1 0.16 -16.80 27.81 o -3 -9 1 683.59 635.74 35.88 o -2 -9 1 38.27 8.06 31.07 o -1 -9 1 10.26 21.33 32.49 o 0 -9 1 318.05 332.25 35.99 o 1 -9 1 204.57 216.40 35.91 o 2 -9 1 60.67 17.65 38.26 o 3 -9 1 42.95 5.67 41.47 o -11 -8 1 1192.41 1097.08 75.92 o -10 -8 1 42.27 41.42 41.30 o -9 -8 1 446.20 417.41 35.44 o -8 -8 1 25.18 34.12 30.10 o -7 -8 1 812.14 812.59 41.50 o -6 -8 1 350.37 361.78 28.03 o -5 -8 1 1707.82 1609.14 41.72 o -4 -8 1 110.13 126.96 24.65 o -3 -8 1 285.69 296.47 26.20 o -2 -8 1 2.11 -24.06 24.06 o -1 -8 1 924.67 949.36 35.25 o 0 -8 1 24.39 17.09 21.56 o 1 -8 1 1249.91 1225.47 40.04 o 2 -8 1 465.37 484.70 31.61 o 3 -8 1 936.56 914.75 55.23 o 4 -8 1 2.21 -17.29 37.85 o -12 -7 1 30.33 -1.13 48.55 o -11 -7 1 815.11 804.37 61.34 o -10 -7 1 358.77 338.50 47.34 o -9 -7 1 484.11 507.59 33.57 o -8 -7 1 20.75 -1.98 27.67 o -7 -7 1 598.46 556.00 30.62 o -6 -7 1 145.59 139.23 20.61 o -5 -7 1 352.51 339.90 20.51 o -4 -7 1 231.21 240.41 20.19 o -3 -7 1 1943.34 1954.20 39.43 o -2 -7 1 44.26 49.65 17.14 o -1 -7 1 4179.88 3928.83 38.02 o 0 -7 1 2.30 -4.60 19.32 o 1 -7 1 2388.83 2396.67 41.04 o 2 -7 1 156.63 185.40 25.02 o 3 -7 1 2427.32 2467.48 47.77 o 4 -7 1 152.11 168.97 36.63 o 5 -7 1 871.91 886.41 59.40 o -12 -6 1 134.10 63.55 48.46 o -11 -6 1 1018.22 963.91 63.89 o -10 -6 1 572.15 598.73 52.42 o -9 -6 1 1651.58 1719.56 52.60 o -8 -6 1 65.63 68.69 25.67 o -7 -6 1 2406.27 2488.33 42.38 o -6 -6 1 27.66 16.66 17.71 o -5 -6 1 635.08 637.47 26.53 o -4 -6 1 182.63 218.31 17.15 o -3 -6 1 3932.66 3836.48 33.43 o -2 -6 1 2017.47 2128.12 28.66 o -1 -6 1 7283.47 7074.96 69.95 o 0 -6 1 27.12 46.14 19.01 o 1 -6 1 831.01 798.15 30.03 o 2 -6 1 97.09 97.48 21.77 o 3 -6 1 3811.31 3829.74 46.16 o 4 -6 1 1.38 -29.35 29.35 o 5 -6 1 291.58 242.27 34.76 o 6 -6 1 42.72 15.97 34.54 o -12 -5 1 63.63 5.84 43.73 o -11 -5 1 11.69 -20.94 42.68 o -10 -5 1 87.74 51.23 38.81 o -9 -5 1 1689.37 1749.09 58.98 o -8 -5 1 534.41 587.34 29.94 o -7 -5 1 550.58 575.98 29.45 o -6 -5 1 732.64 749.13 32.41 o -5 -5 1 1098.36 1140.66 27.66 o -4 -5 1 691.85 622.49 24.85 o -3 -5 1 23050.76 23311.02 70.94 o -2 -5 1 12.09 -1.41 15.53 o -1 -5 1 6684.78 6440.40 35.11 o 0 -5 1 610.71 673.85 24.15 o 1 -5 1 3167.06 3298.83 42.07 o 2 -5 1 137.00 170.54 17.87 o 3 -5 1 3314.33 3219.28 40.28 o 4 -5 1 147.38 163.18 22.59 o 5 -5 1 339.77 375.83 32.02 o 6 -5 1 14.95 -32.57 32.57 o 7 -5 1 423.69 393.80 40.28 o -11 -4 1 72.53 55.66 37.26 o -10 -4 1 82.44 113.76 36.95 o -9 -4 1 366.97 370.24 35.21 o -8 -4 1 192.78 207.52 27.31 o -7 -4 1 1848.20 2139.48 37.33 o -6 -4 1 151.30 166.73 18.39 o -5 -4 1 7654.36 7869.64 41.54 o -4 -4 1 1.51 28.26 11.43 o -3 -4 1 11353.34 10836.52 45.58 o -2 -4 1 3001.34 3044.71 26.99 o -1 -4 1 3115.69 3078.17 43.40 o 0 -4 1 60.30 43.88 10.78 o 1 -4 1 4195.74 3982.99 30.66 o 2 -4 1 7.85 16.48 13.00 o 3 -4 1 88.60 105.54 17.12 o 4 -4 1 176.78 194.11 19.87 o 5 -4 1 323.02 330.93 26.84 o 6 -4 1 33.66 16.84 44.08 o 7 -4 1 1063.71 1007.02 50.40 o 8 -4 1 4.71 -38.21 38.21 o -11 -3 1 446.97 398.88 39.87 o -10 -3 1 0.34 -16.90 32.15 o -8 -3 1 677.54 733.06 46.53 o -7 -3 1 3790.22 4381.78 41.97 o -6 -3 1 1660.80 1788.35 30.77 o -5 -3 1 8135.42 8785.98 40.72 o -4 -3 1 89.53 103.99 10.35 o -3 -3 1 5407.83 5309.75 31.81 o -2 -3 1 18057.60 18621.34 60.00 o -1 -3 1 10150.15 9967.89 35.96 o 0 -3 1 1776.40 1762.69 22.98 o 1 -3 1 164.03 162.56 10.74 o 2 -3 1 1804.84 1765.54 25.45 o 3 -3 1 146.40 155.61 14.32 o 4 -3 1 348.75 396.75 27.68 o 5 -3 1 1867.14 1800.66 33.62 o 6 -3 1 110.24 101.62 26.45 o 7 -3 1 2487.16 2380.78 50.72 o 8 -3 1 1.34 -32.95 32.95 o 9 -3 1 832.86 809.80 55.81 o -11 -2 1 1256.46 1211.10 55.92 o -10 -2 1 8.49 -15.83 34.50 o -9 -2 1 571.77 562.73 42.51 o -8 -2 1 581.11 574.20 41.76 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4089.20 3945.43 35.02 o 6 -1 1 327.94 282.61 18.98 o 7 -1 1 50.98 60.19 24.98 o 8 -1 1 184.36 161.08 29.76 o 9 -1 1 343.25 281.38 34.11 o 10 -1 1 42.57 8.93 37.69 o -10 0 1 60.63 49.49 35.40 o -9 0 1 668.03 667.48 43.64 o -8 0 1 696.18 679.42 48.83 o -7 0 1 5437.79 5346.57 52.63 o -6 0 1 105.50 114.60 20.27 o -5 0 1 1990.87 2051.54 22.62 o -4 0 1 99.61 133.23 8.34 o -3 0 1 3539.43 3860.16 29.29 o -2 0 1 2251.40 2489.19 38.20 o -1 0 1 14801.45 13641.55 100.37 o 2 0 1 320.78 388.01 32.81 o 3 0 1 5575.79 5702.89 27.90 o 4 0 1 6244.68 6366.80 34.38 o 5 0 1 2933.61 3108.84 35.12 o 6 0 1 94.26 104.42 17.44 o 7 0 1 355.64 374.27 24.36 o 8 0 1 0.01 -0.65 27.34 o 9 0 1 485.27 486.27 39.85 o 10 0 1 38.79 22.27 34.65 o -10 1 1 23.10 29.49 35.85 o -9 1 1 791.41 767.39 44.65 o -8 1 1 1156.54 1076.34 54.03 o -7 1 1 1379.87 1366.13 64.20 o -6 1 1 31.71 45.17 20.53 o -5 1 1 1283.45 1316.06 25.47 o -4 1 1 3139.52 3101.10 24.09 o -3 1 1 10164.44 9848.78 111.64 o -2 1 1 154.11 198.86 34.78 o -1 1 1 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