#------------------------------------------------------------------------------ #$Date: 2016-04-02 18:31:45 +0100 (Sat, 02 Apr 2016) $ #$Revision: 180732 $ #$URL: svn://www.crystallography.net/cod/hkl/2/00/52/2005214.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_2005214_Fobs loop_ _publ_author_name 'Baggio, R.' 'Baggio, S.' 'Pardo, M. I.' 'Garland, M. T.' _publ_section_title ; Bis(\m-thiosulfato)-1\kO,1:2\k^2^S;2\kO,1:2\k^2^S-bis[(2,9-dimethyl-1,10-phenanthroline-N,N')cadmium(II)] ; _journal_issue 8 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1939 _journal_page_last 1942 _journal_volume 52 _journal_year 1996 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _exptl_crystal_F_000 856.00 _cod_data_source_file bk1214sup2.hkl _cod_data_source_block tmp #BEGIN Tags that were not found in dictionaries: _shelx_title ' SB3 in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 281.90 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries 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 12.39 14.80 7.47 o 4 0 0 5672.73 5367.32 85.87 o 6 0 0 3179.31 3104.59 57.80 o 8 0 0 624.22 642.74 29.18 o 1 1 0 40973.90 40418.47 164.00 o 2 1 0 3949.86 4155.13 61.67 o 3 1 0 3400.05 3393.33 53.24 o 4 1 0 131.75 120.44 10.79 o 5 1 0 1813.64 1772.79 37.47 o 6 1 0 191.83 236.33 17.42 o 7 1 0 2550.80 2574.83 52.96 o 8 1 0 55.08 80.34 16.04 o 0 2 0 76822.68 69626.34 195.95 o 1 2 0 3031.11 3406.19 55.31 o 2 2 0 1285.87 1169.18 22.26 o 3 2 0 49.52 69.83 8.44 o 4 2 0 5202.36 5406.18 86.84 o 5 2 0 12.65 23.92 10.37 o 6 2 0 1436.93 1466.63 33.74 o 7 2 0 97.71 112.29 17.29 o 8 2 0 287.72 286.80 22.68 o 1 3 0 11643.89 11330.64 110.07 o 2 3 0 6079.57 6379.69 100.67 o 3 3 0 8399.48 8127.72 108.00 o 4 3 0 40.26 50.47 9.68 o 5 3 0 48.77 66.93 11.62 o 6 3 0 176.40 193.60 16.46 o 7 3 0 2118.40 2015.48 45.91 o 8 3 0 106.30 115.74 17.98 o 0 4 0 992.76 825.41 17.01 o 1 4 0 777.72 866.07 18.25 o 2 4 0 7771.83 7415.71 114.50 o 3 4 0 70.57 74.40 9.40 o 4 4 0 2368.55 2428.94 43.56 o 5 4 0 389.51 393.28 17.84 o 6 4 0 534.17 505.42 21.85 o 7 4 0 785.76 725.02 27.38 o 8 4 0 141.20 145.61 19.64 o 1 5 0 17997.52 18621.61 172.44 o 2 5 0 17.20 3.18 7.74 o 3 5 0 6212.16 6538.44 90.30 o 4 5 0 1717.68 1715.82 32.36 o 5 5 0 111.06 85.18 12.86 o 6 5 0 132.03 119.75 15.76 o 7 5 0 1169.37 1107.92 32.77 o 8 5 0 833.63 736.91 31.25 o 0 6 0 72078.86 68616.73 346.40 o 1 6 0 3147.85 3607.94 53.52 o 2 6 0 6271.88 6498.89 99.29 o 3 6 0 1550.72 1600.63 30.56 o 4 6 0 926.74 872.84 22.26 o 5 6 0 20.31 39.69 11.75 o 6 6 0 1755.89 1661.33 38.03 o 7 6 0 1276.25 1307.74 36.09 o 8 6 0 359.60 397.01 24.89 o 1 7 0 12279.38 11972.55 162.48 o 2 7 0 113.22 108.14 10.51 o 3 7 0 1611.59 1684.43 33.05 o 4 7 0 944.96 948.21 23.78 o 5 7 0 315.38 339.35 18.81 o 6 7 0 33.52 51.03 14.93 o 7 7 0 1367.90 1436.21 38.30 o 0 8 0 26597.86 26537.35 252.23 o 1 8 0 0.32 25.17 9.13 o 2 8 0 2202.20 2120.57 37.47 o 3 8 0 1477.88 1528.86 30.01 o 4 8 0 2789.28 2840.89 50.34 o 5 8 0 2.27 -26.27 12.03 o 6 8 0 2182.22 2283.19 45.63 o 7 8 0 32.98 50.06 17.42 o 1 9 0 6552.01 6156.78 94.72 o 2 9 0 1562.79 1508.39 30.98 o 3 9 0 1381.88 1449.07 30.56 o 4 9 0 0.55 -12.72 12.58 o 5 9 0 70.06 68.17 14.93 o 6 9 0 403.00 418.03 22.95 o 7 9 0 1306.90 1328.90 38.58 o 0 10 0 3557.85 3076.11 54.07 o 1 10 0 868.13 715.34 22.40 o 2 10 0 2870.39 2985.25 49.23 o 3 10 0 46.10 53.65 12.17 o 4 10 0 3135.70 3030.75 56.28 o 5 10 0 494.06 509.71 23.51 o 6 10 0 530.18 525.34 26.41 o 7 10 0 1.04 17.15 16.46 o 1 11 0 7356.09 7789.76 118.51 o 2 11 0 312.70 330.36 17.42 o 3 11 0 2161.17 2013.95 41.35 o 4 11 0 4.69 17.29 13.28 o 5 11 0 96.66 87.95 16.46 o 6 11 0 657.46 731.24 29.18 o 0 12 0 8120.30 8393.37 129.02 o 1 12 0 10.03 -65.27 15.76 < 2 12 0 3687.76 3699.76 60.43 o 3 12 0 23.21 25.17 13.69 o 4 12 0 345.20 297.45 20.19 o 5 12 0 401.92 405.03 23.78 o 6 12 0 335.83 333.82 23.78 o 1 13 0 5360.52 5330.95 89.75 o 2 13 0 42.28 43.56 14.52 o 3 13 0 1007.52 978.63 29.59 o 4 13 0 849.55 787.38 28.90 o 5 13 0 75.17 74.12 16.59 o 6 13 0 422.08 455.09 26.41 o 0 14 0 8399.45 8287.16 127.36 o 1 14 0 2.24 -79.10 19.64 < 2 14 0 1409.61 1334.43 33.74 o 3 14 0 1289.73 1219.79 33.74 o 4 14 0 399.11 389.82 22.95 o 5 14 0 189.50 230.24 21.02 o 1 15 0 3095.69 3045.68 59.60 o 2 15 0 226.43 204.11 20.19 o 3 15 0 524.03 534.60 25.31 o 4 15 0 581.89 560.32 28.35 o 0 16 0 5414.52 5494.26 90.85 o 1 16 0 247.43 242.27 24.75 o 2 16 0 69.47 100.26 18.53 o 3 16 0 426.74 432.83 24.20 o 4 16 0 1183.76 1089.67 36.92 o 1 17 0 1099.67 1100.73 35.26 o 2 17 0 188.85 228.72 21.71 o 3 17 0 274.14 266.06 22.82 o 0 18 0 1966.84 1809.30 45.63 o 1 18 0 23.11 23.78 18.81 o -7 0 1 35.94 32.63 13.55 o -5 0 1 16618.62 15971.83 233.84 o -3 0 1 1715.15 1598.69 28.62 o -1 0 1 22225.99 22022.54 119.48 o 1 0 1 701.27 741.34 15.35 o 3 0 1 3866.24 3660.49 57.94 o 5 0 1 5644.00 5757.41 94.59 o 7 0 1 4477.61 4579.10 83.52 o -8 1 1 329.70 330.36 22.82 o -7 1 1 0.01 -7.33 12.72 o -6 1 1 912.63 879.76 25.58 o -5 1 1 11.87 17.15 10.79 o -4 1 1 21560.94 20749.51 229.69 o -3 1 1 417.05 554.51 14.66 o -2 1 1 8101.73 8178.20 100.53 o -1 1 1 2855.62 3006.27 47.57 o 0 1 1 3528.59 3743.85 32.66 o 1 1 1 11834.89 12467.88 109.66 o 2 1 1 10426.07 10119.28 126.25 o 3 1 1 22.58 42.59 8.71 o 4 1 1 1563.06 1532.18 31.81 o 5 1 1 1433.27 1591.36 33.46 o 6 1 1 9103.99 9191.54 133.17 o 7 1 1 130.63 155.98 19.64 o 8 1 1 453.67 494.09 26.55 o -8 2 1 86.80 91.54 17.29 o -7 2 1 425.60 409.18 21.71 o -6 2 1 348.16 382.77 18.81 o -5 2 1 9431.21 9795.00 149.76 o -4 2 1 532.94 514.41 16.32 o -3 2 1 17102.48 17340.97 181.57 o -2 2 1 11895.83 12497.61 129.16 o -1 2 1 17504.61 17926.18 124.32 o 0 2 1 608.00 580.50 9.09 o 1 2 1 2725.95 2857.76 47.71 o 2 2 1 1456.34 1490.28 26.69 o 3 2 1 1994.84 2018.79 35.12 o 4 2 1 982.41 876.44 21.99 o 5 2 1 6893.01 6797.44 103.02 o 6 2 1 307.42 340.59 20.60 o 7 2 1 4215.00 4128.30 75.23 o 8 2 1 113.30 128.46 19.91 o -8 3 1 10.97 24.61 14.80 o -7 3 1 87.86 71.49 16.18 o -6 3 1 1741.22 1775.14 37.89 o -5 3 1 303.98 329.39 15.90 o -4 3 1 18896.04 18429.40 223.05 o -3 3 1 857.54 848.23 19.64 o -2 3 1 79465.12 76149.84 333.54 o -1 3 1 1024.27 1111.80 20.88 o 0 3 1 3715.00 3585.35 35.59 o 1 3 1 6252.20 6250.25 89.88 o 2 3 1 1849.20 1924.07 32.63 o 3 3 1 42.33 45.50 8.71 o 4 3 1 821.16 753.78 20.05 o 5 3 1 1212.96 1250.77 29.45 o 6 3 1 6376.88 6552.96 104.54 o 7 3 1 301.88 337.69 22.26 o 8 3 1 1750.45 1708.90 44.39 o -8 4 1 184.82 152.66 19.64 o -7 4 1 1039.79 1089.26 32.08 o -6 4 1 80.39 65.82 13.41 o -5 4 1 5553.21 5497.03 82.28 o -4 4 1 337.05 329.94 14.80 o -3 4 1 19130.15 18586.90 201.20 o -2 4 1 4371.68 4618.24 73.70 o -1 4 1 7326.91 7440.18 100.81 o 0 4 1 47.62 42.77 5.57 o 1 4 1 2182.42 2117.25 37.47 o 2 4 1 563.00 658.09 15.90 o 3 4 1 1414.46 1347.29 26.41 o 4 4 1 148.30 125.28 12.03 o 5 4 1 6912.94 7209.52 108.69 o 6 4 1 2.83 17.01 12.86 o 7 4 1 2566.54 2593.08 53.38 o 8 4 1 213.43 185.44 22.13 o -8 5 1 0.70 3.32 15.49 o -7 5 1 60.94 50.75 15.35 o -6 5 1 1416.51 1511.16 34.57 o -5 5 1 216.30 155.98 14.52 o -4 5 1 10957.50 10938.05 147.55 o -3 5 1 2061.61 2289.55 38.44 o -2 5 1 8213.19 8164.92 125.42 o -1 5 1 5297.86 5447.11 77.72 o 0 5 1 8707.24 8746.24 82.77 o 1 5 1 1483.87 1603.67 28.07 o 2 5 1 578.39 633.89 16.46 o 3 5 1 117.69 95.00 10.09 o 4 5 1 2991.78 3166.82 52.82 o 5 5 1 128.93 125.28 14.66 o 6 5 1 2365.12 2280.84 47.85 o 7 5 1 3.95 15.35 16.04 o -8 6 1 60.11 77.72 17.56 o -7 6 1 15.81 17.15 14.24 o -6 6 1 2.86 -6.64 11.89 o -5 6 1 7533.19 7331.91 108.00 o -4 6 1 1721.75 1706.14 34.85 o -3 6 1 2740.02 2380.54 40.66 o -2 6 1 1712.99 1878.99 33.33 o -1 6 1 12661.16 12707.93 156.12 o 0 6 1 4.40 0.90 5.86 o 1 6 1 1645.28 1685.26 30.70 o 2 6 1 403.96 356.49 13.83 o 3 6 1 3040.78 2956.91 50.75 o 4 6 1 282.15 252.50 14.93 o 5 6 1 2094.63 2154.86 43.01 o 6 6 1 249.53 208.81 18.67 o 7 6 1 2420.94 2517.44 53.38 o -8 7 1 297.25 290.26 22.95 o -7 7 1 67.53 54.48 15.63 o -6 7 1 254.09 213.92 17.84 o -5 7 1 53.54 65.82 13.28 o -4 7 1 11489.50 11020.74 159.16 o -3 7 1 80.59 39.96 9.54 o -2 7 1 219.76 167.60 11.34 o -1 7 1 559.15 534.05 15.35 o 0 7 1 27281.88 28784.27 181.77 o 1 7 1 404.56 390.23 14.10 o 2 7 1 2723.67 2658.35 46.60 o 3 7 1 1274.41 1262.66 27.38 o 4 7 1 1251.16 1247.45 28.76 o 5 7 1 27.98 14.66 11.89 o 6 7 1 2601.42 2720.30 54.07 o 7 7 1 0.08 -13.83 17.29 o -7 8 1 0.38 -3.04 14.38 o -6 8 1 264.96 259.56 19.36 o -5 8 1 6307.41 6363.79 97.90 o -4 8 1 0.22 -27.10 11.75 o -3 8 1 3822.83 3815.37 64.58 o -2 8 1 449.62 512.75 16.59 o -1 8 1 16382.30 16835.41 206.73 o 0 8 1 1095.86 1026.13 16.46 o 1 8 1 2139.90 2358.56 41.35 o 2 8 1 549.10 474.03 17.15 o 3 8 1 1749.25 1689.82 34.16 o 4 8 1 17.91 23.09 10.92 o 5 8 1 286.55 277.40 18.53 o 6 8 1 423.68 388.99 23.23 o 7 8 1 3901.69 4301.57 77.44 o -7 9 1 88.04 71.77 17.42 o -6 9 1 72.72 60.84 15.90 o -5 9 1 147.09 160.27 17.01 o -4 9 1 12969.87 13118.64 186.13 o -3 9 1 9.59 -0.97 10.65 o -2 9 1 4106.66 4222.89 67.07 o -1 9 1 1763.58 1950.48 36.92 o 0 9 1 12624.89 12566.48 133.76 o 1 9 1 6281.55 6602.74 100.12 o 2 9 1 3590.99 3546.82 59.19 o 3 9 1 48.71 36.09 12.03 o 4 9 1 487.17 505.29 20.60 o 5 9 1 1224.61 1266.81 33.05 o 6 9 1 3952.07 4182.79 75.50 o 7 9 1 34.20 46.46 18.81 o -7 10 1 122.93 134.83 19.50 o -6 10 1 636.00 696.67 27.38 o -5 10 1 2940.23 2882.10 52.96 o -4 10 1 89.84 69.28 14.80 o -3 10 1 6271.68 6375.26 98.46 o -2 10 1 187.58 200.65 14.24 o -1 10 1 3727.45 3506.17 58.22 o 0 10 1 1919.37 1941.00 26.16 o 1 10 1 628.64 671.64 20.74 o 2 10 1 817.70 824.03 23.65 o 3 10 1 910.16 928.16 25.58 o 4 10 1 340.51 341.01 19.91 o 5 10 1 2226.83 2155.00 46.05 o 6 10 1 7.98 29.04 16.73 o -7 11 1 58.96 59.19 17.56 o -6 11 1 689.43 749.36 28.76 o -5 11 1 899.74 798.03 28.07 o -4 11 1 6825.44 6991.87 105.37 o -3 11 1 384.73 350.96 18.81 o -2 11 1 2361.86 2384.14 44.11 o -1 11 1 41.81 64.58 12.31 o 0 11 1 2056.56 2044.40 45.15 o 1 11 1 1816.06 1707.38 35.82 o 2 11 1 437.45 453.84 19.77 o 3 11 1 21.37 17.70 12.86 o 4 11 1 2442.56 2449.41 48.81 o 5 11 1 891.55 935.62 31.67 o 6 11 1 1783.84 1740.71 43.01 o -6 12 1 58.50 38.03 17.56 o -5 12 1 2020.85 2052.67 43.28 o -4 12 1 77.14 85.18 15.76 o -3 12 1 5095.38 4917.76 81.17 o -2 12 1 0.72 -9.96 11.75 o -1 12 1 1001.13 962.86 25.72 o 0 12 1 634.31 667.68 15.94 o 1 12 1 184.79 187.37 15.90 o 2 12 1 483.46 484.13 21.02 o 3 12 1 983.79 963.28 28.35 o 4 12 1 807.58 763.74 28.21 o 5 12 1 3007.58 2989.13 59.19 o 6 12 1 3.14 32.08 16.04 o -6 13 1 950.92 877.27 32.22 o -5 13 1 30.10 43.28 15.21 o -4 13 1 2373.47 2584.51 50.06 o -3 13 1 26.70 17.29 15.21 o -2 13 1 1884.05 1827.96 40.24 o -1 13 1 928.91 945.99 27.52 o 0 13 1 2073.49 2062.13 29.62 o 1 13 1 47.77 38.17 13.97 o 2 13 1 91.98 95.42 15.21 o 3 13 1 743.79 713.82 26.83 o 4 13 1 1284.46 1306.91 35.95 o 5 13 1 42.10 56.42 16.59 o -5 14 1 1676.65 1638.10 41.62 o -4 14 1 0.11 -16.46 14.80 o -3 14 1 1948.11 2172.29 44.25 o -2 14 1 294.61 320.26 21.02 o -1 14 1 2384.06 2380.82 48.26 o 0 14 1 607.27 562.15 17.16 o 1 14 1 88.62 59.19 16.18 o 2 14 1 323.81 303.95 21.30 o 3 14 1 926.33 865.93 30.15 o 4 14 1 303.14 271.73 21.16 o 5 14 1 496.25 479.98 26.83 o -5 15 1 0.31 -19.22 17.70 o -4 15 1 1852.59 1797.82 42.59 o -3 15 1 41.83 29.18 15.21 o -2 15 1 1386.24 1385.32 36.09 o -1 15 1 531.14 571.52 26.00 o 0 15 1 2219.11 2305.36 39.76 o 1 15 1 587.54 662.24 27.38 o 2 15 1 1272.02 1268.06 35.40 o 3 15 1 1348.26 1271.37 37.06 o 4 15 1 69.68 54.62 17.15 o -4 16 1 36.07 -6.91 17.70 o -3 16 1 318.78 329.53 23.78 o -2 16 1 73.01 63.89 17.01 o -1 16 1 2071.85 2021.01 45.50 o 0 16 1 915.44 998.98 29.52 o 1 16 1 5.91 -46.46 17.29 o 2 16 1 1486.56 1567.02 40.24 o 3 16 1 445.03 450.94 26.00 o -3 17 1 224.35 215.03 21.30 o -2 17 1 356.07 345.85 23.65 o -1 17 1 53.50 60.15 18.12 o 0 17 1 881.49 834.93 23.17 o 1 17 1 2105.73 2126.52 47.57 o 2 17 1 760.49 760.28 32.22 o -1 18 1 754.42 673.72 30.98 o 0 18 1 357.07 393.48 18.48 o -8 0 2 2986.22 2879.19 59.74 o -6 0 2 2673.79 2638.58 48.95 o -4 0 2 13417.46 12732.27 180.18 o -2 0 2 3651.69 3633.53 58.91 o 0 0 2 2294.93 2657.59 30.61 o 2 0 2 20838.74 19180.69 190.14 o 4 0 2 4821.18 4928.41 81.59 o 6 0 2 7432.23 7606.81 114.77 o -8 1 2 26.74 47.29 16.18 o -7 1 2 1338.50 1298.75 32.91 o -6 1 2 295.68 312.93 17.98 o -5 1 2 12337.98 11880.59 160.96 o -4 1 2 55.67 41.90 9.13 o -3 1 2 794.15 746.04 17.29 o -2 1 2 8290.76 8540.64 109.38 o -1 1 2 13.38 27.52 6.91 o 0 1 2 1506.93 1542.13 19.21 o 1 1 2 17032.81 17374.30 154.60 o 2 1 2 0.19 21.02 8.44 o 3 1 2 34518.26 34668.94 296.20 o 4 1 2 307.79 279.75 14.66 o 5 1 2 1599.70 1544.62 34.71 o 6 1 2 0.04 30.70 15.21 o 7 1 2 980.13 1025.78 32.91 o -8 2 2 2867.76 2824.98 58.63 o -7 2 2 19.99 13.97 13.83 o -6 2 2 2890.77 2805.21 52.55 o -5 2 2 74.95 74.95 11.34 o -4 2 2 8965.21 8252.73 119.20 o -3 2 2 1064.93 925.11 19.22 o -2 2 2 14092.42 15035.65 148.24 o -1 2 2 12203.24 13067.75 122.52 o 0 2 2 1302.41 1316.40 26.83 o 1 2 2 6378.83 6275.42 97.63 o 2 2 2 31650.42 31721.16 250.85 o 3 2 2 2435.46 2501.54 44.67 o 4 2 2 3816.45 3690.36 59.74 o 5 2 2 33.81 9.26 12.45 o 6 2 2 2539.82 2600.55 51.30 o 7 2 2 187.33 223.60 19.22 o -8 3 2 14.20 29.87 16.32 o -7 3 2 3192.95 3295.84 60.01 o -6 3 2 231.57 256.52 16.73 o -5 3 2 1384.35 1213.57 27.24 o -4 3 2 2521.28 2660.98 46.60 o -3 3 2 540.66 501.69 14.38 o -2 3 2 11088.47 11914.60 138.42 o -1 3 2 1383.04 1306.64 24.34 o 0 3 2 1790.26 1759.66 21.12 o 1 3 2 6484.90 6265.33 101.36 o 2 3 2 417.59 552.30 15.07 o 3 3 2 13522.94 13788.20 192.35 o 4 3 2 62.74 87.26 11.48 o 5 3 2 2708.73 2838.12 53.52 o 6 3 2 4.93 -13.28 13.69 o 7 3 2 541.86 545.11 26.41 o -8 4 2 2295.46 2479.28 51.44 o -7 4 2 0.27 5.25 13.97 o -6 4 2 4018.25 3919.77 66.93 o -5 4 2 43.61 69.69 11.62 o -4 4 2 12944.75 12887.70 190.28 o -3 4 2 134.04 168.84 10.79 o -2 4 2 3260.69 3475.33 57.53 o -1 4 2 4500.54 4500.01 69.56 o 0 4 2 8596.27 8524.12 81.35 o 1 4 2 63.56 85.18 9.26 o 2 4 2 16852.80 17047.95 196.36 o 3 4 2 50.95 82.00 10.37 o 4 4 2 6904.87 6732.17 109.52 o 5 4 2 32.09 8.57 12.45 o 6 4 2 1283.78 1231.41 33.46 o 7 4 2 8.79 23.92 15.07 o -8 5 2 70.39 72.18 18.12 o -7 5 2 2080.61 2138.13 45.63 o -6 5 2 230.58 264.26 17.84 o -5 5 2 5717.15 5817.15 93.20 o -4 5 2 4883.99 5274.39 80.48 o -3 5 2 5221.39 5503.80 82.14 o -2 5 2 248.07 179.49 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