#------------------------------------------------------------------------------ #$Date: 2016-04-03 04:13:44 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181152 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/31/2223122.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_2223122_Fobs loop_ _publ_author_name 'Orysyk, Svitlana' 'Bon, Volodimir' 'Pekhnyo, Vasily' _publ_section_title ; cis-Bis[1-allyl-3-(2-pyridyl-\kN)thioureato-\kS]palladium(II) ; _journal_coeditor_code IM2129 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1059 _journal_volume 65 _journal_year 2009 _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 113.624 _cell_angle_gamma 90.000 _cell_length_a 10.8976 _cell_length_b 8.9730 _cell_length_c 21.7984 _exptl_crystal_F_000 991.81 _reflns_d_resolution_high 0.7990 _cod_data_source_file im2129Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 54 in P2(1)/c New: P21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 323.56 _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 43548.43 44838.43 660.69 o 2 0 0 12035.38 11272.04 192.95 o 3 0 0 39676.52 41101.09 483.04 o 4 0 0 41912.21 43412.56 511.18 o 5 0 0 40758.65 40917.97 440.05 o 6 0 0 8272.90 8108.99 95.58 o 7 0 0 14654.71 15163.39 217.89 o 8 0 0 11462.77 11224.05 291.12 o 9 0 0 6492.67 6261.15 181.95 o 10 0 0 2367.38 2401.71 93.11 o 11 0 0 2070.74 2103.10 88.83 o 12 0 0 1763.01 1662.15 79.20 o 1 1 0 48.54 66.41 2.87 o 2 1 0 3006.59 3170.65 26.75 o 3 1 0 1912.47 1872.58 21.09 o 4 1 0 76.58 64.57 5.89 o 5 1 0 402.66 405.57 8.55 o 6 1 0 1218.97 1174.04 16.82 o 7 1 0 481.25 507.48 13.33 o 8 1 0 73.87 66.70 10.15 o 9 1 0 1030.47 1061.12 38.08 o 10 1 0 1724.49 1528.27 88.30 o 11 1 0 100.92 102.58 22.48 o 12 1 0 186.06 150.71 26.22 o 0 2 0 73799.48 71753.84 1084.25 o 1 2 0 104690.08 104591.60 1087.96 o 2 2 0 37055.59 36928.90 335.66 o 3 2 0 22098.17 22583.37 182.79 o 4 2 0 41890.86 43000.45 336.74 o 5 2 0 23858.43 23621.02 199.80 o 6 2 0 10427.04 10569.68 111.39 o 7 2 0 9372.72 9601.65 114.56 o 8 2 0 7493.29 7394.04 103.35 o 9 2 0 7539.39 7345.42 168.03 o 10 2 0 4331.01 4320.75 99.54 o 11 2 0 1144.54 1201.43 42.66 o 12 2 0 2325.17 2373.01 110.77 o 1 3 0 1667.56 1676.62 25.77 o 2 3 0 4069.58 4195.15 48.35 o 3 3 0 161.66 242.84 12.19 o 4 3 0 724.59 841.32 12.24 o 5 3 0 586.55 564.96 9.43 o 6 3 0 539.20 579.64 19.85 o 7 3 0 434.28 400.94 27.62 o 8 3 0 372.92 371.67 12.89 o 9 3 0 1379.28 1414.04 42.17 o 10 3 0 585.25 615.99 19.75 o 11 3 0 2.82 -10.80 10.80 o 12 3 0 32.77 10.70 22.48 o 0 4 0 23436.30 22662.26 325.37 o 1 4 0 23062.31 22543.13 228.94 o 2 4 0 13186.11 13137.95 124.52 o 3 4 0 21303.97 21578.40 216.45 o 4 4 0 17622.18 17390.27 154.40 o 5 4 0 11323.83 11042.38 119.52 o 6 4 0 8728.12 8837.66 109.81 o 7 4 0 3180.15 3153.64 86.92 o 8 4 0 6227.74 6517.96 117.45 o 9 4 0 5757.72 5809.49 186.23 o 10 4 0 3038.06 3011.77 123.08 o 11 4 0 1155.98 1419.19 83.48 o 1 5 0 1708.72 1598.41 27.33 o 2 5 0 34.24 54.07 7.12 o 3 5 0 1.45 3.93 4.20 o 4 5 0 4.99 -1.45 3.97 o 5 5 0 801.78 893.92 22.24 o 6 5 0 2991.93 3125.60 50.37 o 7 5 0 51.15 49.58 9.60 o 8 5 0 0.20 -0.26 10.95 o 9 5 0 36.68 51.37 21.41 o 10 5 0 297.54 275.06 40.67 o 11 5 0 5.35 -1.07 20.34 o 0 6 0 7742.34 7400.44 125.26 o 1 6 0 4596.18 4490.62 59.74 o 2 6 0 4020.26 3848.15 59.13 o 3 6 0 3596.10 3582.93 55.73 o 4 6 0 11423.29 11550.28 154.65 o 5 6 0 5534.94 5445.98 114.63 o 6 6 0 1445.70 1493.93 41.79 o 7 6 0 1389.79 1373.64 41.66 o 8 6 0 2933.67 2959.44 84.31 o 9 6 0 4202.10 4423.48 151.98 o 10 6 0 1086.20 980.38 65.29 o 1 7 0 1693.23 1674.35 35.70 o 2 7 0 92.31 100.11 10.85 o 3 7 0 359.74 321.65 16.14 o 4 7 0 40.66 39.19 10.25 o 5 7 0 1653.60 1744.62 39.59 o 6 7 0 687.47 757.80 29.25 o 7 7 0 1.59 -8.23 8.23 o 8 7 0 1.92 2.15 10.35 o 9 7 0 0.78 11.77 17.12 o 0 8 0 707.81 729.61 31.70 o 1 8 0 980.01 908.40 36.47 o 2 8 0 246.59 257.15 16.49 o 3 8 0 3100.76 3152.20 64.83 o 4 8 0 2475.98 2407.98 68.08 o 5 8 0 873.96 896.48 32.89 o 6 8 0 410.43 369.20 65.29 o 7 8 0 248.70 256.09 18.15 o 8 8 0 1028.15 1036.91 61.54 o 1 9 0 174.62 199.94 16.57 o 2 9 0 1.05 -0.44 8.54 o 3 9 0 33.67 45.63 14.13 o 4 9 0 92.74 88.55 19.61 o 5 9 0 567.20 620.15 58.13 o 6 9 0 56.45 38.24 18.99 o 7 9 0 7.56 20.90 19.20 o 0 10 0 199.51 212.99 40.67 o 1 10 0 145.30 143.68 20.64 o 2 10 0 26.33 17.91 14.38 o 3 10 0 68.16 70.83 17.47 o 4 10 0 231.10 204.00 24.45 o 5 10 0 188.97 198.82 31.68 o 1 11 0 48.58 59.71 33.18 o 2 11 0 0.73 -14.98 16.44 o -12 1 1 6.44 -3.06 10.80 o -11 1 1 0.31 -9.08 9.08 o -10 1 1 271.94 248.30 20.83 o -9 1 1 16.77 16.05 9.75 o -8 1 1 546.02 554.42 21.82 o -7 1 1 31.11 20.67 4.82 o -6 1 1 6.87 1.87 3.54 o -5 1 1 94.42 94.17 4.62 o -4 1 1 2.27 3.93 2.48 o -3 1 1 1579.72 1720.09 19.47 o -2 1 1 479.24 478.41 6.53 o -1 1 1 1059.10 1173.58 16.19 o 0 1 1 19.11 27.80 1.92 o 1 1 1 124.85 112.41 3.43 o 2 1 1 9160.18 9600.03 75.43 o 3 1 1 1397.56 1280.73 14.03 o 4 1 1 759.21 826.10 11.64 o 5 1 1 657.60 710.07 9.88 o 6 1 1 336.53 353.58 9.47 o 7 1 1 50.81 57.89 7.78 o 8 1 1 376.90 363.22 18.57 o 9 1 1 385.90 372.02 23.61 o 10 1 1 49.08 42.96 13.91 o 11 1 1 7.22 2.97 11.77 o 12 1 1 0.76 -1.36 16.05 o -12 2 1 48.84 36.08 13.10 o -11 2 1 111.36 104.56 15.63 o -10 2 1 48.26 45.99 11.15 o -9 2 1 1177.35 1197.31 33.86 o -8 2 1 2859.92 2958.75 50.67 o -7 2 1 279.11 318.29 11.04 o -6 2 1 616.31 533.91 12.99 o -5 2 1 724.07 765.16 11.38 o -4 2 1 1971.89 2054.43 20.84 o -3 2 1 118.64 56.64 3.07 o -2 2 1 3044.70 3269.16 36.86 o -1 2 1 8592.53 8774.33 78.27 o 0 2 1 9821.14 10016.34 125.99 o 1 2 1 2965.22 3262.70 36.55 o 2 2 1 929.10 894.60 11.33 o 3 2 1 35.98 33.75 3.26 o 4 2 1 2939.30 3128.55 26.72 o 5 2 1 3576.47 3730.59 37.46 o 6 2 1 863.58 828.13 16.38 o 7 2 1 1199.14 1294.85 25.67 o 8 2 1 195.40 159.53 15.29 o 9 2 1 849.43 889.88 28.89 o 10 2 1 768.76 715.25 30.82 o 11 2 1 115.53 114.15 15.84 o 12 2 1 27.20 20.18 12.84 o -12 3 1 57.37 53.51 25.69 o -11 3 1 296.72 310.24 29.43 o -10 3 1 355.00 339.23 16.75 o -9 3 1 296.53 245.28 14.46 o -8 3 1 169.37 166.08 10.97 o -7 3 1 266.49 263.93 11.21 o -6 3 1 445.18 411.24 14.10 o -5 3 1 337.12 388.50 9.73 o -4 3 1 127.08 91.31 5.63 o -3 3 1 1183.93 1210.36 18.53 o -2 3 1 134.57 129.58 6.16 o -1 3 1 839.71 739.16 14.16 o 0 3 1 651.80 666.51 12.29 o 1 3 1 10479.01 10392.66 98.36 o 2 3 1 7991.57 8285.17 87.28 o 3 3 1 2053.54 2127.30 24.78 o 4 3 1 7684.98 7992.67 70.65 o 5 3 1 82.57 76.18 5.03 o 6 3 1 24.04 29.47 7.21 o 7 3 1 456.21 413.02 18.30 o 8 3 1 388.47 444.74 23.43 o 9 3 1 1513.93 1614.20 57.13 o 10 3 1 107.06 104.10 20.80 o 11 3 1 42.51 38.17 16.71 o -11 4 1 341.20 290.05 41.74 o -10 4 1 1203.54 1249.02 72.78 o -9 4 1 1594.72 1667.50 81.34 o -8 4 1 506.51 545.21 65.29 o -7 4 1 4781.12 4877.77 111.63 o -6 4 1 3368.47 3392.80 51.40 o -5 4 1 3945.72 3915.74 50.10 o -4 4 1 852.60 786.33 15.81 o -3 4 1 827.46 699.04 15.88 o -2 4 1 3660.09 3689.99 51.62 o -1 4 1 949.20 785.17 16.41 o 0 4 1 2392.46 2246.04 31.93 o 1 4 1 7985.63 7975.50 88.59 o 2 4 1 5859.08 5656.46 58.38 o 3 4 1 1205.56 1215.05 18.01 o 4 4 1 575.78 536.63 11.57 o 5 4 1 1855.75 1815.25 29.63 o 6 4 1 5494.72 5493.92 84.86 o 7 4 1 4169.29 4197.58 83.02 o 8 4 1 641.98 657.98 29.03 o 9 4 1 982.64 1131.11 48.42 o 10 4 1 1578.64 1607.56 85.62 o 11 4 1 490.67 580.09 56.72 o -11 5 1 114.50 82.41 29.97 o -10 5 1 231.74 257.94 37.46 o -9 5 1 1.50 19.27 19.27 o -8 5 1 1.10 -5.83 10.03 o -7 5 1 32.42 38.74 10.25 o -6 5 1 1910.23 2034.24 41.34 o -5 5 1 1095.29 1131.72 27.71 o -4 5 1 166.47 145.63 12.53 o -3 5 1 417.43 398.97 13.40 o -2 5 1 1260.98 1133.70 24.79 o -1 5 1 4640.71 4472.89 56.93 o 0 5 1 970.32 924.06 19.62 o 1 5 1 1752.63 1677.22 31.13 o 2 5 1 6137.97 6216.18 74.04 o 3 5 1 5089.95 5037.38 56.77 o 4 5 1 1292.74 1294.99 21.68 o 5 5 1 828.34 892.48 22.58 o 6 5 1 1173.77 1202.23 31.84 o 7 5 1 377.65 435.63 33.99 o 8 5 1 975.53 1007.13 46.67 o 9 5 1 1152.43 1176.85 50.12 o 10 5 1 333.76 332.86 42.81 o -10 6 1 842.03 954.69 63.15 o -9 6 1 1246.12 1260.79 68.50 o -8 6 1 1937.62 1974.38 65.06 o -7 6 1 3164.82 3203.50 121.63 o -6 6 1 3764.52 3857.29 66.74 o -5 6 1 3143.66 3186.98 55.31 o -4 6 1 2044.04 2014.74 34.27 o -3 6 1 4146.79 4084.96 62.18 o -2 6 1 5154.38 5002.83 71.89 o -1 6 1 2347.13 2167.85 35.76 o 0 6 1 6619.47 6507.30 79.76 o 1 6 1 3785.66 3603.11 55.97 o 2 6 1 4671.89 4487.27 65.43 o 3 6 1 2327.74 2377.33 41.86 o 4 6 1 813.22 792.03 20.85 o 5 6 1 4458.98 4511.04 66.33 o 6 6 1 2817.96 2871.95 56.35 o 7 6 1 2138.03 2194.64 49.01 o 8 6 1 1390.76 1411.78 60.47 o 9 6 1 944.08 987.87 63.15 o 10 6 1 1057.21 1093.83 69.57 o -9 7 1 29.88 10.70 16.05 o -8 7 1 255.06 264.63 20.77 o -7 7 1 407.44 436.46 32.59 o -6 7 1 188.62 167.93 18.08 o -5 7 1 1430.23 1529.28 40.78 o -4 7 1 885.08 870.88 29.68 o -3 7 1 678.49 699.95 22.71 o -2 7 1 1458.51 1519.43 39.96 o -1 7 1 1693.96 1648.13 32.06 o 0 7 1 1884.05 1833.40 34.33 o 1 7 1 211.07 190.42 13.46 o 2 7 1 1927.33 1978.46 39.33 o 3 7 1 3934.60 4008.08 66.34 o 4 7 1 984.65 1055.93 32.93 o 5 7 1 354.92 415.03 32.68 o 6 7 1 1093.18 1167.29 47.84 o 7 7 1 1234.29 1335.95 59.23 o 8 7 1 765.56 827.32 40.09 o 9 7 1 501.85 481.63 43.88 o -8 8 1 1334.59 1339.74 41.81 o -7 8 1 2347.06 2448.85 92.32 o -6 8 1 2047.98 2077.27 77.99 o -5 8 1 1530.79 1567.81 44.65 o -4 8 1 4935.86 5083.34 102.58 o -3 8 1 3816.35 3822.35 73.85 o -2 8 1 2709.96 2756.53 52.17 o -1 8 1 2438.50 2449.63 48.18 o 0 8 1 3566.22 3596.43 55.91 o 1 8 1 5477.08 5564.10 84.06 o 2 8 1 1492.88 1482.94 41.69 o 3 8 1 2060.44 2019.14 49.09 o 4 8 1 3601.57 3623.88 71.81 o 5 8 1 713.62 818.57 37.66 o 6 8 1 1470.87 1596.58 44.97 o 7 8 1 1652.39 1588.24 50.23 o 8 8 1 1021.67 1085.74 80.27 o -7 9 1 568.22 499.97 43.12 o -6 9 1 331.74 351.55 74.38 o -5 9 1 111.66 111.24 19.24 o -4 9 1 670.79 703.77 46.81 o -3 9 1 772.17 780.08 31.78 o -2 9 1 715.85 698.22 26.55 o -1 9 1 1219.31 1159.72 33.21 o 0 9 1 1015.15 1023.15 28.24 o 1 9 1 597.02 653.52 29.26 o 2 9 1 660.47 780.89 27.33 o 3 9 1 542.45 552.25 31.57 o 4 9 1 354.45 430.90 29.40 o 5 9 1 848.15 958.93 51.80 o 6 9 1 1061.50 1216.79 60.32 o 7 9 1 1318.16 1586.45 83.48 o -5 10 1 670.92 627.42 37.17 o -4 10 1 1649.07 1590.01 64.98 o -3 10 1 4362.91 4267.55 98.17 o -2 10 1 1247.26 1278.14 69.83 o -1 10 1 1381.07 1352.13 42.40 o 0 10 1 1560.53 1565.21 63.56 o 1 10 1 1654.08 1711.25 47.35 o 2 10 1 2170.43 2207.40 64.04 o 3 10 1 2100.16 2107.49 69.10 o 4 10 1 836.78 942.24 42.41 o 5 10 1 457.34 491.96 43.82 o -2 11 1 514.38 567.91 36.76 o -1 11 1 617.53 623.44 45.41 o 0 11 1 393.19 425.58 31.67 o 1 11 1 194.94 203.44 29.89 o 2 11 1 150.74 189.07 30.24 o -12 0 2 5.33 9.63 18.19 o -11 0 2 778.30 839.10 52.44 o -10 0 2 1090.89 1037.10 55.65 o -9 0 2 3731.39 3359.61 112.38 o -8 0 2 186.74 120.94 19.27 o -7 0 2 53.69 58.91 7.96 o -6 0 2 5630.73 5608.04 68.09 o -5 0 2 13295.45 13745.26 152.82 o -4 0 2 8251.16 8236.67 105.04 o -3 0 2 167.43 99.18 6.95 o -2 0 2 1077.07 1188.29 18.18 o -1 0 2 9749.56 9440.59 153.55 o 0 0 2 24225.05 22520.97 393.69 o 1 0 2 7659.57 7766.53 111.24 o 2 0 2 10272.90 10399.57 175.66 o 3 0 2 245.32 216.28 8.15 o 4 0 2 10622.76 10759.13 121.83 o 5 0 2 42.54 59.29 11.26 o 6 0 2 630.98 637.59 15.12 o 7 0 2 2633.68 2679.56 63.56 o 8 0 2 4306.89 4342.13 133.79 o 9 0 2 273.42 328.58 32.11 o 10 0 2 32.86 23.55 16.05 o 11 0 2 73.90 116.66 24.62 o 12 0 2 261.18 198.00 32.11 o -12 1 2 1229.16 1224.64 46.32 o -11 1 2 1352.85 1312.71 46.32 o -10 1 2 2884.73 2769.91 72.13 o -9 1 2 2115.45 2325.80 51.64 o -8 1 2 5297.90 5348.77 78.97 o -7 1 2 6168.34 6221.43 77.38 o -6 1 2 6687.52 6778.90 74.36 o -5 1 2 28870.79 29627.79 376.33 o -4 1 2 33508.62 32647.32 315.28 o -3 1 2 10713.22 11279.41 114.02 o -2 1 2 205.71 276.04 6.54 o -1 1 2 21353.07 21483.42 345.63 o 0 1 2 49734.82 51063.32 553.71 o 1 1 2 22246.53 22277.20 241.49 o 2 1 2 4413.41 4512.14 37.22 o 3 1 2 25497.92 24919.86 200.98 o 4 1 2 44080.08 45877.58 385.39 o 5 1 2 13744.88 13274.42 100.89 o 6 1 2 10680.43 10537.08 103.93 o 7 1 2 10028.43 9918.62 130.63 o 8 1 2 17242.75 17157.03 301.50 o 9 1 2 14584.83 13749.32 249.62 o 10 1 2 7071.96 6820.06 201.75 o 11 1 2 3803.89 3533.60 88.20 o -12 2 2 23.21 12.84 11.28 o -11 2 2 218.93 240.96 28.36 o -10 2 2 3559.65 3594.29 71.39 o -9 2 2 143.85 135.13 16.21 o -8 2 2 106.66 76.91 10.08 o -7 2 2 2777.39 2807.43 41.75 o -6 2 2 5488.80 5334.88 61.42 o -5 2 2 2674.31 2804.53 32.24 o -4 2 2 1816.00 1745.30 20.99 o -3 2 2 46.04 19.92 2.03 o -2 2 2 3910.95 4212.06 50.05 o -1 2 2 9043.51 9228.15 82.21 o 0 2 2 15580.44 15687.11 143.09 o 1 2 2 9070.18 9197.09 101.47 o 2 2 2 103.97 155.46 5.71 o 3 2 2 11387.80 11242.18 94.79 o 4 2 2 1333.45 1308.43 13.69 o 5 2 2 19.22 15.73 2.55 o 6 2 2 505.91 464.93 13.62 o 7 2 2 3682.09 3679.08 52.87 o 8 2 2 1041.89 1117.16 29.66 o 9 2 2 29.49 27.94 9.46 o 10 2 2 1.37 -1.71 8.91 o 11 2 2 210.01 203.64 21.41 o -12 3 2 512.07 432.86 50.30 o -11 3 2 299.71 319.81 17.37 o -10 3 2 1184.62 1161.33 41.86 o -9 3 2 4900.38 4942.32 86.31 o -8 3 2 3620.19 3663.58 58.90 o -7 3 2 1927.95 1998.64 32.46 o -6 3 2 3053.97 3056.91 42.27 o -5 3 2 8656.10 8445.25 85.06 o -4 3 2 21881.45 21933.91 205.15 o -3 3 2 4424.96 4303.31 54.72 o -2 3 2 11588.23 11325.03 117.10 o -1 3 2 14842.96 14457.61 136.48 o 0 3 2 31916.64 31530.81 288.51 o 1 3 2 5618.10 5570.74 60.88 o 2 3 2 9890.62 9932.46 101.86 o 3 3 2 18453.21 18759.99 163.71 o 4 3 2 22153.99 22605.86 196.38 o 5 3 2 16994.74 17045.31 162.32 o 6 3 2 6386.03 6243.32 82.02 o 7 3 2 7309.67 7561.70 110.54 o 8 3 2 5898.10 6003.27 107.72 o 9 3 2 12573.54 12503.61 416.34 o 10 3 2 4562.95 4680.11 117.28 o 11 3 2 2247.25 2340.71 108.10 o -12 4 2 17.71 -19.27 19.27 o -11 4 2 410.94 468.78 50.30 o -10 4 2 1368.28 1349.63 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