#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2212852.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_2212852_Fobs loop_ _publ_author_name 'Dorazco-Gonzalez, Alejandro' 'Hern\'andez-Ortega, Sim\'on' 'Vald\'es-Mart\'inez, Jes\'us' _publ_section_title ; cis-Bis(thiosemicarbazide-\k^2^N^1^,S)palladium(II) dinitrate ; _journal_coeditor_code DN2141 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1120 _journal_page_last m1121 _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 95.129 _cell_angle_gamma 90.000 _cell_length_a 9.0540 _cell_length_b 8.8997 _cell_length_c 15.0991 _exptl_crystal_F_000 816.00 _reflns_d_resolution_high 0.8294 _[local]_cod_data_source_file dn2141Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 277VMJ06 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 284.31 _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 2 0 0 12461.34 12438.45 117.78 o 3 0 0 60.33 63.66 6.65 o 4 0 0 7.68 25.90 3.57 o 5 0 0 174.24 174.67 8.87 o 6 0 0 8741.73 8777.20 134.05 o 7 0 0 21.39 30.17 6.31 o 8 0 0 16923.95 17201.37 148.91 o 9 0 0 0.02 14.00 9.01 o 10 0 0 3471.04 3386.01 116.88 o 2 1 0 371.63 397.33 8.67 o 3 1 0 1656.19 1722.79 15.01 o 4 1 0 14.28 18.36 2.66 o 5 1 0 0.10 4.36 1.91 o 6 1 0 208.64 185.48 7.33 o 7 1 0 5.68 7.60 3.19 o 8 1 0 437.84 470.82 20.31 o 9 1 0 51.22 44.19 8.43 o 10 1 0 1371.67 1336.96 33.94 o 0 2 0 22659.71 23192.24 454.72 o 1 2 0 33.97 55.97 7.49 o 2 2 0 80833.51 68870.77 2260.25 o 3 2 0 1415.44 1483.72 15.46 o 4 2 0 8803.07 8909.82 78.25 o 5 2 0 165.34 197.62 31.51 o 6 2 0 6729.30 6668.89 60.82 o 7 2 0 347.97 330.95 10.75 o 8 2 0 5136.72 4987.58 170.45 o 9 2 0 64.52 58.87 9.02 o 10 2 0 3822.80 4003.23 58.80 o 1 3 0 2755.78 2845.62 21.79 o 2 3 0 505.03 559.49 9.52 o 3 3 0 26.65 37.19 3.30 o 4 3 0 131.89 134.08 18.69 o 5 3 0 387.06 391.28 10.27 o 6 3 0 1063.98 1091.00 18.15 o 7 3 0 1022.99 1026.44 18.84 o 8 3 0 434.86 406.43 15.18 o 9 3 0 111.63 127.05 11.46 o 10 3 0 4.33 6.76 7.23 o 0 4 0 35415.94 36571.70 870.08 o 1 4 0 681.93 719.21 10.82 o 2 4 0 14836.97 14711.82 149.44 o 3 4 0 208.16 238.47 7.57 o 4 4 0 13271.41 13368.00 91.15 o 5 4 0 14.55 19.06 4.07 o 6 4 0 4868.18 4872.70 40.24 o 7 4 0 108.93 110.52 8.42 o 8 4 0 4519.90 4445.98 50.43 o 9 4 0 1.48 8.16 5.51 o 10 4 0 1401.34 1437.79 44.09 o 1 5 0 1753.90 1653.93 17.92 o 2 5 0 35.16 56.72 4.22 o 3 5 0 1352.67 1392.07 19.15 o 4 5 0 321.67 350.08 10.56 o 5 5 0 801.89 770.29 16.22 o 6 5 0 15.29 17.20 4.33 o 7 5 0 438.49 419.72 15.76 o 8 5 0 2.04 5.30 5.32 o 9 5 0 622.19 663.50 25.29 o 0 6 0 10814.25 10877.43 252.41 o 1 6 0 1740.35 1815.98 26.96 o 2 6 0 6990.32 7088.87 60.97 o 3 6 0 171.71 150.43 7.27 o 4 6 0 4224.57 4238.13 40.92 o 5 6 0 648.23 656.02 15.97 o 6 6 0 6484.94 6649.86 93.23 o 7 6 0 205.93 227.22 12.56 o 8 6 0 1721.38 1840.37 35.12 o 9 6 0 77.31 90.92 16.68 o 1 7 0 285.38 275.94 14.00 o 2 7 0 477.38 399.84 32.27 o 3 7 0 3129.56 3185.02 46.09 o 4 7 0 0.60 6.30 4.45 o 5 7 0 1513.24 1520.80 28.68 o 6 7 0 515.29 477.52 19.75 o 7 7 0 269.55 307.04 16.98 o 8 7 0 45.97 53.55 11.82 o 0 8 0 16.04 11.57 7.24 o 1 8 0 45.96 31.08 7.27 o 2 8 0 2682.39 2554.87 71.12 o 3 8 0 33.17 44.02 8.49 o 4 8 0 10140.81 10187.00 168.61 o 5 8 0 0.10 6.74 6.76 o 6 8 0 1782.05 1896.08 48.56 o 7 8 0 1.66 2.17 6.76 o 1 9 0 479.06 510.20 21.83 o 2 9 0 163.94 187.45 17.06 o 3 9 0 1207.28 1186.46 32.90 o 4 9 0 1.51 -1.09 5.83 o 5 9 0 1406.43 1479.53 37.49 o 0 10 0 825.82 808.84 101.97 o 1 10 0 11.29 13.10 7.05 o 2 10 0 1569.29 1512.86 39.35 o 3 10 0 12.07 14.00 6.67 o -10 1 1 2518.25 2546.44 55.90 o -9 1 1 55.32 58.52 9.17 o -8 1 1 7398.44 7612.66 70.63 o -7 1 1 3.17 8.77 3.02 o -6 1 1 7173.59 6988.35 63.38 o -5 1 1 1132.29 1060.69 19.62 o -4 1 1 4855.20 4494.19 49.39 o -3 1 1 882.84 870.69 10.15 o -2 1 1 6409.19 6324.98 62.44 o 0 1 1 28252.61 25696.72 725.00 o 1 1 1 69.34 58.13 2.06 o 2 1 1 26438.16 26537.11 527.26 o 3 1 1 1076.13 1161.85 12.62 o 4 1 1 13775.18 13557.13 140.74 o 5 1 1 759.55 698.85 12.49 o 6 1 1 8206.81 8232.48 85.02 o 7 1 1 340.45 328.04 10.65 o 8 1 1 8598.83 8914.57 133.38 o 9 1 1 80.26 86.62 10.06 o 10 1 1 1815.78 1836.85 46.45 o -10 2 1 161.38 165.48 13.87 o -9 2 1 250.34 224.88 14.23 o -8 2 1 153.86 136.59 9.39 o -7 2 1 1.94 1.55 3.35 o -6 2 1 396.55 376.27 10.96 o -5 2 1 530.64 574.11 13.59 o -4 2 1 2.95 6.37 3.00 o -3 2 1 1291.16 1325.15 14.08 o -2 2 1 21092.62 22258.54 252.27 o -1 2 1 940.84 995.29 9.73 o 0 2 1 7138.52 7738.37 120.24 o 1 2 1 64.97 100.21 5.51 o 2 2 1 20155.66 21312.63 324.56 o 3 2 1 71.49 84.08 3.96 o 4 2 1 869.66 929.36 13.61 o 5 2 1 345.11 300.30 8.73 o 6 2 1 2017.64 2065.63 24.26 o 7 2 1 237.36 243.64 9.62 o 8 2 1 19.39 23.77 5.70 o 9 2 1 23.14 26.94 7.04 o 10 2 1 796.65 784.71 31.95 o -10 3 1 2223.84 2286.63 45.65 o -9 3 1 444.01 434.61 19.28 o -8 3 1 1595.66 1580.44 29.21 o -7 3 1 228.42 215.77 10.70 o -6 3 1 4985.94 5037.96 57.56 o -5 3 1 215.86 218.95 7.66 o -4 3 1 11877.63 11759.89 68.29 o -3 3 1 734.48 662.91 11.19 o -2 3 1 15539.71 15810.10 216.78 o -1 3 1 1079.51 1073.31 18.93 o 0 3 1 5134.73 4842.01 64.81 o 1 3 1 147.32 169.06 7.31 o 2 3 1 11717.89 11637.31 92.05 o 3 3 1 794.93 874.37 13.07 o 4 3 1 15889.45 15779.51 170.22 o 5 3 1 7.85 17.08 3.59 o 6 3 1 14676.32 15242.94 182.49 o 7 3 1 55.50 65.61 5.98 o 8 3 1 1176.03 1185.90 25.23 o 9 3 1 15.72 19.12 6.86 o 10 3 1 1609.00 1700.21 46.95 o -10 4 1 88.99 102.82 12.45 o -9 4 1 808.90 835.22 26.80 o -8 4 1 389.06 366.08 15.18 o -7 4 1 300.73 298.49 12.90 o -6 4 1 171.65 162.94 7.94 o -5 4 1 573.86 542.30 12.69 o -4 4 1 5748.38 5928.75 57.77 o -3 4 1 8.17 11.84 4.37 o -2 4 1 3009.13 3221.54 30.91 o -1 4 1 8045.70 8259.94 73.81 o 0 4 1 1080.93 1079.12 14.29 o 1 4 1 1000.45 928.73 12.27 o 2 4 1 299.19 280.29 7.64 o 3 4 1 1016.85 1024.03 15.90 o 4 4 1 55.38 61.61 5.40 o 5 4 1 225.15 223.44 8.69 o 6 4 1 120.95 127.00 7.45 o 7 4 1 2138.37 2006.44 94.78 o 8 4 1 144.73 128.33 9.80 o 9 4 1 548.18 579.85 23.03 o 10 4 1 32.60 23.91 10.49 o -9 5 1 16.39 16.30 6.28 o -8 5 1 2881.27 2936.95 42.66 o -7 5 1 245.78 249.92 12.60 o -6 5 1 5585.85 5778.18 48.94 o -5 5 1 947.50 942.42 17.77 o -4 5 1 5581.25 5682.98 61.27 o -3 5 1 123.68 117.15 5.98 o -2 5 1 2089.94 1972.83 31.14 o -1 5 1 207.70 197.45 6.18 o 0 5 1 13145.93 13719.97 89.68 o 1 5 1 2545.72 2660.23 28.68 o 2 5 1 13305.26 13243.27 81.30 o 3 5 1 1177.52 1085.60 17.12 o 4 5 1 6728.02 6965.62 55.64 o 5 5 1 323.44 321.78 10.80 o 6 5 1 1373.16 1376.69 25.56 o 7 5 1 53.28 59.24 7.94 o 8 5 1 4839.50 5039.19 64.35 o 9 5 1 129.61 147.66 13.12 o -9 6 1 279.13 300.19 17.99 o -8 6 1 83.08 82.60 11.41 o -7 6 1 136.29 149.67 10.70 o -6 6 1 58.18 58.25 7.97 o -5 6 1 345.62 336.04 11.59 o -4 6 1 235.22 231.76 9.19 o -3 6 1 296.22 288.05 9.46 o -2 6 1 1926.32 2034.38 22.50 o -1 6 1 1371.08 1366.98 32.21 o 0 6 1 1058.70 1111.84 21.57 o 1 6 1 708.21 715.19 15.94 o 2 6 1 2919.36 3116.33 34.01 o 3 6 1 390.59 363.75 10.77 o 4 6 1 4.40 8.36 3.41 o 5 6 1 1180.95 1154.85 21.11 o 6 6 1 624.85 634.12 16.69 o 7 6 1 641.90 667.31 20.31 o 8 6 1 32.87 32.42 8.40 o -8 7 1 508.96 537.52 23.14 o -7 7 1 548.63 540.29 22.19 o -6 7 1 2792.35 2831.66 52.35 o -5 7 1 2.97 11.33 4.88 o -4 7 1 4846.79 4827.62 126.59 o -3 7 1 335.52 325.00 12.80 o -2 7 1 5208.87 5224.43 152.51 o -1 7 1 609.40 595.93 15.72 o 0 7 1 1989.30 1977.54 35.84 o 1 7 1 1462.61 1372.58 30.11 o 2 7 1 5621.71 5407.64 237.07 o 3 7 1 4.21 7.10 4.24 o 4 7 1 3727.33 3851.19 43.40 o 5 7 1 0.21 5.92 4.47 o 6 7 1 2665.34 2682.04 39.09 o 7 7 1 15.65 13.60 5.68 o 8 7 1 968.76 946.00 46.82 o -7 8 1 430.82 431.89 24.77 o -6 8 1 5.77 6.03 7.24 o -5 8 1 206.17 226.90 14.95 o -4 8 1 32.43 29.92 8.04 o -3 8 1 1385.11 1359.10 32.77 o -2 8 1 95.00 81.98 9.51 o -1 8 1 517.50 507.74 20.03 o 0 8 1 61.27 69.51 10.76 o 1 8 1 307.99 304.29 15.82 o 2 8 1 110.42 114.73 10.84 o 3 8 1 1538.88 1507.66 34.50 o 4 8 1 125.74 145.68 12.66 o 5 8 1 1052.79 1084.17 30.13 o 6 8 1 19.26 20.20 8.19 o 7 8 1 131.19 146.31 24.80 o -5 9 1 5.28 11.26 6.58 o -4 9 1 3556.73 3511.13 126.00 o -3 9 1 13.52 13.88 6.54 o -2 9 1 2056.04 2089.34 43.12 o -1 9 1 120.51 126.88 11.95 o 0 9 1 1023.38 1013.97 31.68 o 1 9 1 131.68 135.76 12.64 o 2 9 1 1366.32 1375.22 35.17 o 3 9 1 96.35 90.41 10.86 o 4 9 1 3717.21 3815.05 59.16 o 5 9 1 48.64 52.58 10.03 o -3 10 1 166.46 165.46 14.24 o -2 10 1 371.79 318.39 18.88 o -1 10 1 385.77 397.25 20.63 o 0 10 1 166.54 154.37 13.72 o 1 10 1 1176.61 1148.05 34.26 o 2 10 1 283.68 293.60 21.51 o 3 10 1 841.88 892.57 37.27 o -10 0 2 4325.90 4222.87 86.21 o -9 0 2 48.24 45.62 11.98 o -8 0 2 3801.23 3666.44 70.98 o -7 0 2 689.64 722.42 30.50 o -6 0 2 4869.36 5128.32 165.83 o -5 0 2 4692.20 4651.02 112.09 o -4 0 2 25987.87 26646.37 352.67 o -3 0 2 3048.22 3203.18 62.36 o -2 0 2 44503.86 42026.77 3732.87 o -1 0 2 469.94 408.71 8.52 o 0 0 2 43338.55 33258.32 3331.45 o 3 0 2 1403.57 1378.77 19.23 o 4 0 2 10085.12 9859.82 120.90 o 5 0 2 1144.10 1115.47 22.31 o 6 0 2 7468.29 7344.93 107.16 o 7 0 2 148.88 147.18 10.58 o 8 0 2 11490.43 11814.26 253.51 o 9 0 2 0.03 8.34 7.86 o 10 0 2 579.33 505.46 47.26 o -10 1 2 497.95 452.55 20.98 o -9 1 2 99.75 102.86 10.42 o -8 1 2 0.84 5.77 4.89 o -7 1 2 425.06 410.94 14.78 o -6 1 2 304.59 303.00 8.46 o -5 1 2 502.60 511.93 9.62 o -4 1 2 2533.38 2669.47 39.94 o -3 1 2 1035.27 1008.90 18.24 o -2 1 2 22044.28 23524.72 220.70 o -1 1 2 13.85 32.64 3.32 o 0 1 2 290.41 281.82 4.29 o 1 1 2 10.18 11.19 1.16 o 2 1 2 822.40 856.68 9.31 o 3 1 2 691.55 749.48 11.04 o 4 1 2 399.69 387.96 8.58 o 5 1 2 2773.18 2712.02 24.86 o 6 1 2 598.24 553.51 12.54 o 7 1 2 29.14 31.62 4.69 o 8 1 2 215.72 211.53 9.75 o 9 1 2 398.43 397.25 15.32 o 10 1 2 389.65 371.40 21.89 o -10 2 2 3608.39 3667.10 57.41 o -9 2 2 25.19 26.63 7.32 o -8 2 2 2563.71 2487.01 41.36 o -7 2 2 26.58 30.60 5.21 o -6 2 2 3148.46 3098.98 47.33 o -5 2 2 33.95 55.04 6.25 o -4 2 2 20532.31 20929.07 281.41 o -3 2 2 5984.82 6479.76 80.25 o -2 2 2 74819.36 67989.80 2399.65 o -1 2 2 809.48 803.40 12.23 o 0 2 2 3407.53 3420.67 70.90 o 1 2 2 895.57 951.39 10.13 o 2 2 2 2024.00 1959.87 32.10 o 3 2 2 151.67 178.67 5.63 o 4 2 2 5584.72 5357.81 44.72 o 5 2 2 3382.45 3432.92 29.00 o 6 2 2 18433.78 19174.53 267.02 o 7 2 2 178.64 179.16 8.33 o 8 2 2 1710.23 1769.38 26.35 o 9 2 2 6.40 11.10 5.47 o 10 2 2 1267.21 1454.66 96.12 o -10 3 2 69.72 59.43 10.55 o -9 3 2 376.88 381.75 18.38 o -8 3 2 177.66 191.59 10.90 o -7 3 2 378.21 347.66 29.61 o -6 3 2 0.14 0.94 2.44 o -5 3 2 146.84 163.95 7.99 o -4 3 2 5063.51 5341.22 60.85 o -3 3 2 704.36 646.83 11.06 o -2 3 2 2143.59 2178.82 29.12 o -1 3 2 1271.42 1250.46 16.21 o 0 3 2 25.99 25.98 2.85 o 1 3 2 2065.59 2163.66 18.78 o 2 3 2 1858.21 2051.59 22.96 o 3 3 2 16.12 21.16 2.91 o 4 3 2 721.40 722.13 13.10 o 5 3 2 73.55 82.78 5.55 o 6 3 2 30.14 39.20 5.12 o 7 3 2 906.35 887.87 18.06 o 8 3 2 358.46 350.25 14.25 o 9 3 2 23.76 29.69 7.63 o 10 3 2 100.95 112.92 13.97 o -10 4 2 2297.22 2433.68 48.39 o -9 4 2 45.79 42.81 8.83 o -8 4 2 3217.82 3232.01 43.42 o -7 4 2 90.12 84.53 7.68 o -6 4 2 2833.96 2830.00 53.36 o -5 4 2 7.88 19.91 3.53 o -4 4 2 15399.41 15625.22 183.78 o -3 4 2 0.25 10.51 2.56 o -2 4 2 11149.98 11189.32 117.96 o -1 4 2 3962.30 4292.54 33.49 o 0 4 2 11940.81 11960.17 147.45 o 1 4 2 11.24 8.99 1.84 o 2 4 2 4934.80 4735.31 31.13 o 3 4 2 33.04 42.11 3.86 o 4 4 2 10136.11 10413.15 98.82 o 5 4 2 332.60 325.11 10.39 o 6 4 2 2869.17 2898.71 36.90 o 7 4 2 380.68 359.92 12.34 o 8 4 2 3133.98 3152.12 49.61 o 9 4 2 18.17 25.26 7.75 o -9 5 2 478.28 499.72 21.90 o -8 5 2 629.99 619.39 20.21 o -7 5 2 1539.21 1498.10 29.02 o -6 5 2 526.76 491.78 16.09 o -5 5 2 187.08 193.30 8.47 o -4 5 2 850.57 841.30 15.78 o -3 5 2 384.83 383.91 10.12 o -2 5 2 50.29 47.95 3.89 o -1 5 2 4740.97 4687.80 38.61 o 0 5 2 163.14 157.85 7.51 o 1 5 2 284.86 262.13 6.79 o 2 5 2 1400.78 1377.26 18.65 o 3 5 2 782.41 775.51 14.65 o 4 5 2 1692.26 1700.07 39.84 o 5 5 2 636.70 612.40 14.73 o 6 5 2 560.44 543.11 14.74 o 7 5 2 357.89 369.82 14.75 o 8 5 2 113.81 120.44 11.84 o 9 5 2 302.91 276.25 17.39 o -9 6 2 147.89 148.10 11.97 o -8 6 2 3387.67 3612.97 65.03 o -7 6 2 44.16 57.08 9.30 o -6 6 2 7737.16 8003.03 66.31 o -5 6 2 0.22 3.74 3.26 o -4 6 2 503.28 473.47 16.23 o -3 6 2 13.05 15.88 3.43 o -2 6 2 3110.62 3115.74 44.18 o -1 6 2 6.68 8.84 3.87 o 0 6 2 8667.94 8544.27 103.59 o 1 6 2 991.39 964.27 19.16 o 2 6 2 13927.88 14517.87 106.12 o 3 6 2 119.88 114.70 6.57 o 4 6 2 1867.15 1903.08 47.53 o 5 6 2 136.18 129.39 8.37 o 6 6 2 685.39 722.56 17.82 o 7 6 2 39.28 33.02 7.92 o 8 6 2 1887.04 2057.53 43.04 o -8 7 2 355.35 383.88 20.40 o -7 7 2 326.08 333.99 17.90 o -6 7 2 116.81 101.54 10.63 o -5 7 2 1823.58 1775.93 31.04 o -4 7 2 41.55 47.09 6.71 o -3 7 2 1437.02 1425.02 30.08 o -2 7 2 717.35 701.59 18.07 o -1 7 2 257.61 250.51 11.06 o 0 7 2 1049.49 1041.03 21.25 o 1 7 2 1138.87 1086.74 21.91 o 2 7 2 13.17 16.45 5.75 o 3 7 2 1318.69 1311.77 25.11 o 4 7 2 142.87 148.11 9.65 o 5 7 2 950.66 918.76 30.44 o 6 7 2 447.99 460.63 16.96 o 7 7 2 301.92 326.93 20.76 o 8 7 2 14.50 18.29 8.86 o -7 8 2 118.95 131.11 15.00 o -6 8 2 1650.73 1665.17 46.02 o -5 8 2 89.79 111.31 11.21 o -4 8 2 3296.97 3128.53 49.83 o -3 8 2 117.81 117.14 12.34 o -2 8 2 489.09 503.57 20.12 o -1 8 2 475.74 462.59 19.30 o 0 8 2 3207.98 3118.98 48.71 o 1 8 2 158.21 168.26 12.37 o 2 8 2 4204.27 3971.55 105.07 o 3 8 2 92.55 92.76 10.40 o 4 8 2 3031.05 3153.02 50.30 o 5 8 2 3.90 7.81 5.88 o 6 8 2 724.41 712.27 30.09 o 7 8 2 194.81 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