#------------------------------------------------------------------------------ #$Date: 2009-09-11 11:49:26 +0300 (Fri, 11 Sep 2009) $ #$Revision: 819 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2222480.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_2222480_Fobs loop_ _publ_author_name 'Ng, Seik Weng' _publ_section_title ; Tripotassium bis(acetato-\k^2^O,O')(thiocyanato-\kN)plumbate(II) dithiocyanate ; _journal_coeditor_code TK2472 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m755 _journal_volume 65 _journal_year 2009 _space_group_IT_number 11 _symmetry_space_group_name_Hall '-P 2yb' _symmetry_space_group_name_H-M 'P 1 21/m 1' _cell_angle_alpha 90.000 _cell_angle_beta 106.982 _cell_angle_gamma 90.000 _cell_length_a 6.1968 _cell_length_b 19.2499 _cell_length_c 7.6354 _exptl_crystal_F_000 576.00 _reflns_d_resolution_high 0.7698 _[local]_cod_data_source_file tk2472Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' P21/m' _shelx_refln_list_code 4 _shelx_f_calc_maximum 260.05 _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' '-x, -y, -z' 'x, -y-1/2, 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 13842.68 12970.65 614.67 o 2 0 0 241.97 277.35 11.35 o 3 0 0 1891.61 1928.35 46.76 o 4 0 0 6462.29 6557.42 192.79 o 5 0 0 2322.69 2288.40 77.67 o 6 0 0 2554.87 2592.52 89.93 o 7 0 0 6316.45 6473.94 176.36 o 1 1 0 2259.07 2309.59 39.18 o 2 1 0 10167.70 10285.24 167.77 o 3 1 0 19103.26 18810.38 298.51 o 4 1 0 11292.25 11382.40 186.92 o 5 1 0 3885.26 3975.63 88.24 o 6 1 0 276.51 295.00 16.99 o 7 1 0 1023.35 1143.70 39.52 o 0 2 0 39267.16 29871.30 770.77 o 1 2 0 11120.68 11021.54 134.97 o 2 2 0 5102.24 5520.31 79.49 o 3 2 0 183.87 246.08 20.44 o 4 2 0 1937.30 1897.78 65.03 o 5 2 0 4490.30 4569.97 105.65 o 6 2 0 4867.30 4996.03 91.38 o 7 2 0 2911.36 3022.14 80.54 o 1 3 0 5230.11 5164.11 97.56 o 2 3 0 4236.10 4483.97 57.72 o 3 3 0 28786.17 29393.04 359.12 o 4 3 0 9042.28 9183.38 130.33 o 5 3 0 1638.36 1614.59 95.24 o 6 3 0 131.68 188.38 24.73 o 7 3 0 93.02 131.63 20.53 o 0 4 0 6024.38 6094.25 93.96 o 1 4 0 7194.74 6913.46 105.46 o 2 4 0 2909.90 3032.29 40.38 o 3 4 0 80.31 83.72 7.47 o 4 4 0 72.02 108.23 6.80 o 5 4 0 7251.70 7346.19 108.89 o 6 4 0 8909.83 8726.80 182.78 o 7 4 0 3451.68 3469.31 88.75 o 1 5 0 5755.98 5886.65 81.87 o 2 5 0 22990.42 23177.00 281.98 o 3 5 0 13132.80 13552.47 168.83 o 4 5 0 5656.63 5721.63 76.55 o 5 5 0 161.91 184.93 11.36 o 6 5 0 192.96 201.43 17.91 o 7 5 0 350.26 363.19 28.12 o 0 6 0 56838.39 48053.32 722.65 o 1 6 0 3979.22 3937.16 56.58 o 2 6 0 105.55 125.45 12.78 o 3 6 0 1249.55 1256.77 20.73 o 4 6 0 3834.59 3846.12 53.76 o 5 6 0 6992.66 6871.31 119.08 o 6 6 0 3700.03 3684.09 74.89 o 7 6 0 6046.33 6263.02 142.17 o 1 7 0 1761.59 1937.81 33.92 o 2 7 0 13276.64 13107.28 213.39 o 3 7 0 11124.16 11045.99 138.95 o 4 7 0 7850.33 8124.02 105.62 o 5 7 0 2405.30 2502.55 53.37 o 6 7 0 274.33 294.51 20.50 o 7 7 0 769.23 810.78 40.33 o 0 8 0 35220.54 33004.30 498.24 o 1 8 0 9298.18 9308.43 144.02 o 2 8 0 293.05 312.39 10.88 o 3 8 0 726.89 799.50 21.39 o 4 8 0 3696.36 3675.35 67.75 o 5 8 0 3705.50 3745.73 72.50 o 6 8 0 2101.31 2109.31 67.74 o 7 8 0 2264.99 2310.76 58.70 o 1 9 0 3247.39 3274.33 47.47 o 2 9 0 915.13 980.73 32.27 o 3 9 0 12316.59 12601.30 177.51 o 4 9 0 9034.99 9145.97 149.57 o 5 9 0 171.54 198.03 15.84 o 6 9 0 725.78 744.05 32.05 o 7 9 0 614.45 693.32 32.63 o 0 10 0 27753.16 27483.88 415.92 o 1 10 0 12141.34 11891.27 157.96 o 2 10 0 988.78 1030.79 21.63 o 3 10 0 327.60 388.87 15.01 o 4 10 0 147.10 182.08 13.67 o 5 10 0 2957.68 2930.66 60.59 o 6 10 0 6142.77 6348.70 116.34 o 7 10 0 1860.22 1930.01 53.07 o 1 11 0 7600.56 7554.93 103.26 o 2 11 0 7208.67 6996.29 101.86 o 3 11 0 16242.45 16289.07 228.23 o 4 11 0 6073.14 6002.08 103.83 o 5 11 0 114.40 136.65 15.47 o 6 11 0 201.54 261.50 28.49 o 0 12 0 28937.31 29090.67 547.22 o 1 12 0 2692.62 2715.66 42.19 o 2 12 0 3428.23 3449.30 55.35 o 3 12 0 5480.01 5585.29 86.11 o 4 12 0 1688.79 1640.52 38.63 o 5 12 0 3646.50 3763.53 74.42 o 6 12 0 4226.74 4274.31 86.06 o 1 13 0 640.18 629.76 16.03 o 2 13 0 13770.49 13503.05 167.76 o 3 13 0 12464.05 11973.44 172.08 o 4 13 0 3132.24 3016.03 60.13 o 5 13 0 463.14 488.18 23.50 o 6 13 0 99.76 120.50 18.83 o 0 14 0 18375.89 18476.52 476.51 o 1 14 0 3236.97 3308.18 51.06 o 2 14 0 1138.91 1162.03 23.01 o 3 14 0 617.06 619.54 27.34 o 4 14 0 1634.32 1618.91 39.44 o 5 14 0 2132.90 2103.85 49.98 o 6 14 0 2166.84 2300.37 56.92 o 1 15 0 848.91 891.89 19.15 o 2 15 0 1705.32 1704.32 30.16 o 3 15 0 7961.59 7837.22 131.09 o 4 15 0 5827.96 5695.29 101.73 o 5 15 0 140.15 176.80 18.24 o 6 15 0 74.52 82.00 18.94 o 0 16 0 10070.62 10057.28 270.65 o 1 16 0 8750.76 8631.35 111.13 o 2 16 0 430.92 444.64 15.41 o 3 16 0 1680.69 1679.26 34.40 o 4 16 0 411.37 428.86 21.88 o 5 16 0 3083.44 3038.02 65.87 o 1 17 0 792.18 849.97 19.99 o 2 17 0 1458.53 1483.69 28.82 o 3 17 0 6050.72 5834.40 88.60 o 4 17 0 6166.02 5924.00 106.97 o 5 17 0 425.45 447.87 25.28 o 0 18 0 12776.13 12967.86 346.48 o 1 18 0 3382.57 3445.25 51.66 o 2 18 0 167.76 159.67 11.89 o 3 18 0 0.93 5.00 10.25 o 4 18 0 864.33 867.74 31.59 o 5 18 0 2906.74 2798.23 63.82 o 1 19 0 424.38 452.64 22.80 o 2 19 0 8117.75 7820.59 129.20 o 3 19 0 3259.44 3147.68 55.51 o 4 19 0 1036.63 1015.32 29.52 o 5 19 0 636.23 625.50 26.47 o 0 20 0 6502.56 6784.98 196.67 o 1 20 0 809.34 850.69 29.74 o 2 20 0 453.11 525.74 20.23 o 3 20 0 734.54 757.05 24.72 o 4 20 0 675.70 696.28 26.24 o 1 21 0 1099.98 1111.70 34.77 o 2 21 0 3179.55 3136.04 64.94 o 3 21 0 5243.65 5089.56 82.34 o 4 21 0 1748.79 1703.07 40.21 o 0 22 0 3643.47 3562.67 119.83 o 1 22 0 2950.01 3042.90 104.39 o 2 22 0 1128.97 1150.76 36.94 o 3 22 0 3.08 55.06 18.40 o 1 23 0 1092.28 1205.70 39.47 o 2 23 0 577.71 511.99 27.51 o 3 23 0 5395.54 5277.44 100.49 o 0 24 0 8970.56 9075.28 202.77 o 1 24 0 2914.46 2947.36 80.43 o 2 24 0 337.95 365.95 29.69 o -7 0 1 4455.71 4569.96 150.09 o -6 0 1 3995.26 4121.70 94.02 o -5 0 1 5025.64 5221.64 158.65 o -4 0 1 12445.72 12537.06 466.14 o -3 0 1 5259.60 5379.26 106.87 o -2 0 1 28879.60 28429.73 874.62 o -1 0 1 16694.74 15884.36 329.41 o 0 0 1 31747.41 25724.51 784.83 o 1 0 1 3971.94 4120.17 119.85 o 2 0 1 283.31 313.67 15.86 o 3 0 1 6.11 38.72 9.54 o 4 0 1 3627.10 3844.85 119.55 o 5 0 1 4952.19 5014.37 155.42 o 6 0 1 1303.41 1358.21 57.58 o 7 0 1 4934.36 4944.03 162.34 o -7 1 1 533.12 573.76 25.82 o -6 1 1 689.12 727.90 23.05 o -5 1 1 5613.01 5637.11 97.01 o -4 1 1 2710.27 2749.36 44.54 o -3 1 1 2106.08 2113.73 28.36 o -2 1 1 27635.13 26945.38 331.28 o -1 1 1 1366.28 1475.03 66.59 o 0 1 1 2209.91 2250.21 34.47 o 1 1 1 3264.31 3290.45 55.17 o 2 1 1 29227.19 30576.11 605.96 o 3 1 1 14948.22 16016.02 321.64 o 4 1 1 6797.46 6958.53 145.56 o 5 1 1 5138.10 5153.19 112.51 o 6 1 1 1502.34 1568.05 45.35 o 7 1 1 2747.37 2692.14 126.67 o -7 2 1 1442.40 1493.90 48.30 o -6 2 1 4037.91 4256.82 152.40 o -5 2 1 5235.12 5102.84 179.61 o -4 2 1 1512.27 1496.99 28.59 o -3 2 1 1015.05 1065.59 31.07 o -2 2 1 17237.49 17091.96 211.52 o -1 2 1 19069.55 18948.39 290.98 o 0 2 1 9198.97 9134.66 136.02 o 1 2 1 12765.28 12721.79 241.47 o 2 2 1 4508.49 4795.21 141.60 o 3 2 1 2689.94 2864.05 52.85 o 4 2 1 3409.62 3501.44 77.70 o 5 2 1 7546.07 7349.75 155.50 o 6 2 1 4458.00 4576.08 134.38 o 7 2 1 1271.99 1316.18 49.44 o -7 3 1 2512.32 2607.58 74.83 o -6 3 1 1003.85 1078.72 26.67 o -5 3 1 2471.62 2604.28 40.53 o -4 3 1 8291.10 8535.27 109.97 o -3 3 1 23479.29 23254.99 310.98 o -2 3 1 5633.62 5889.85 83.03 o -1 3 1 836.16 816.47 17.07 o 0 3 1 741.02 886.33 16.48 o 1 3 1 42805.26 38045.63 594.24 o 2 3 1 6470.74 6753.21 110.39 o 3 3 1 2095.96 2162.57 52.20 o 4 3 1 8668.14 8837.02 181.39 o 5 3 1 860.64 846.80 32.48 o 6 3 1 142.45 143.96 19.02 o 7 3 1 851.34 870.38 56.15 o -7 4 1 1647.22 1688.45 52.47 o -6 4 1 6365.65 6486.19 115.72 o -5 4 1 3435.89 3601.23 57.39 o -4 4 1 54.24 94.66 6.63 o -3 4 1 41.72 61.39 5.02 o -2 4 1 4537.92 4335.33 69.36 o -1 4 1 4071.02 3866.13 119.81 o 0 4 1 9217.19 9435.54 143.57 o 1 4 1 44645.11 39849.80 709.45 o 2 4 1 9108.67 9176.03 126.43 o 3 4 1 3656.12 3856.18 58.99 o 4 4 1 4614.54 4533.81 78.35 o 5 4 1 7802.58 7697.50 114.85 o 6 4 1 3711.45 3715.90 151.09 o 7 4 1 843.42 851.87 39.92 o -7 5 1 2985.55 3144.59 80.52 o -6 5 1 55.26 97.70 14.38 o -5 5 1 9025.69 9211.99 135.07 o -4 5 1 7048.05 7435.98 96.81 o -3 5 1 15979.88 16112.39 222.18 o -2 5 1 28925.07 28123.05 423.51 o -1 5 1 934.54 982.86 13.49 o 0 5 1 405.53 538.20 10.10 o 1 5 1 10114.02 10005.44 249.34 o 2 5 1 12748.92 13057.39 162.12 o 3 5 1 1525.82 1530.31 27.87 o 4 5 1 2986.85 3096.06 51.11 o 5 5 1 1913.60 1966.67 38.19 o 6 5 1 9.64 38.34 17.02 o 7 5 1 637.75 635.91 35.78 o -7 6 1 4551.39 4743.51 94.05 o -6 6 1 5995.43 5915.82 107.08 o -5 6 1 3168.22 3209.35 60.02 o -4 6 1 8213.83 8588.66 151.78 o -3 6 1 311.01 301.24 17.07 o -2 6 1 17299.90 17294.86 263.01 o -1 6 1 918.05 969.96 13.60 o 0 6 1 22102.08 21299.12 363.24 o 1 6 1 22217.73 21805.24 330.18 o 2 6 1 1156.43 1331.56 22.92 o 3 6 1 945.83 1052.08 19.86 o 4 6 1 4707.51 4885.36 74.85 o 5 6 1 6542.34 6446.80 159.18 o 6 6 1 372.39 397.13 24.00 o 7 6 1 3271.87 3146.39 85.61 o -7 7 1 388.37 405.86 25.24 o -6 7 1 232.52 293.92 19.43 o -5 7 1 8733.34 8772.17 145.87 o -4 7 1 2482.19 2492.71 43.00 o -3 7 1 6079.15 6253.88 91.37 o -2 7 1 33300.03 32267.29 486.44 o -1 7 1 704.54 716.23 11.09 o 0 7 1 477.96 564.25 11.52 o 1 7 1 796.38 808.83 17.78 o 2 7 1 15588.48 15159.00 208.27 o 3 7 1 6353.50 6659.17 98.38 o 4 7 1 5458.35 5574.87 116.09 o 5 7 1 2734.10 2709.61 58.00 o 6 7 1 1783.56 1810.24 70.37 o 7 7 1 2528.11 2550.41 75.13 o -7 8 1 1315.03 1392.99 41.89 o -6 8 1 5315.35 5354.61 98.96 o -5 8 1 6784.67 6765.79 116.02 o -4 8 1 4557.16 4620.47 72.09 o -3 8 1 641.22 634.26 16.81 o -2 8 1 22442.30 21493.48 425.41 o -1 8 1 13809.71 13627.53 151.40 o 0 8 1 9845.23 10008.64 132.60 o 1 8 1 5092.71 5115.27 82.37 o 2 8 1 85.46 117.20 5.74 o 3 8 1 318.73 330.32 13.35 o 4 8 1 1208.72 1220.45 32.03 o 5 8 1 3822.33 3741.11 73.98 o 6 8 1 1864.49 1817.39 47.70 o 7 8 1 2034.19 2009.64 69.34 o -7 9 1 618.76 638.61 30.35 o -6 9 1 2714.61 2835.40 109.63 o -5 9 1 2434.94 2557.80 53.18 o -4 9 1 2501.36 2589.17 45.28 o -3 9 1 6445.68 6150.89 91.45 o -2 9 1 4196.66 4172.35 79.77 o -1 9 1 4894.04 4966.95 63.17 o 0 9 1 372.29 388.56 10.10 o 1 9 1 16494.65 16613.32 253.92 o 2 9 1 8861.01 8813.43 117.92 o 3 9 1 6208.50 6042.08 87.72 o 4 9 1 9592.22 9741.31 182.43 o 5 9 1 657.64 712.69 37.20 o 6 9 1 1083.48 1064.26 36.20 o -7 10 1 931.86 985.95 36.65 o -6 10 1 4154.02 4251.16 83.21 o -5 10 1 4963.33 4916.99 89.24 o -4 10 1 146.80 172.31 11.59 o -3 10 1 102.54 128.14 12.19 o -2 10 1 6814.34 6577.86 95.92 o -1 10 1 17202.30 17107.17 206.28 o 0 10 1 4216.62 4376.76 61.88 o 1 10 1 9754.75 9907.54 154.72 o 2 10 1 4189.96 4171.63 56.42 o 3 10 1 4159.02 4265.43 75.80 o 4 10 1 1487.63 1494.38 40.50 o 5 10 1 3858.46 3739.91 74.70 o 6 10 1 4412.92 4254.45 86.32 o -7 11 1 1564.81 1648.39 47.78 o -6 11 1 272.42 298.68 20.56 o -5 11 1 1640.61 1689.45 40.98 o -4 11 1 4915.06 4890.72 106.73 o -3 11 1 9995.79 9476.39 136.59 o -2 11 1 10043.13 9926.52 124.25 o -1 11 1 408.15 449.44 11.91 o 0 11 1 3234.86 3313.16 48.73 o 1 11 1 7923.98 7943.90 119.97 o 2 11 1 7105.29 7095.53 191.23 o 3 11 1 4517.71 4533.61 80.16 o 4 11 1 4482.51 4517.38 83.27 o 5 11 1 2384.55 2323.77 53.33 o 6 11 1 37.21 48.31 20.08 o -6 12 1 1454.83 1468.92 41.04 o -5 12 1 906.45 860.11 28.50 o -4 12 1 2551.52 2640.99 65.36 o -3 12 1 1047.60 1070.64 29.45 o -2 12 1 4188.54 4219.68 57.69 o -1 12 1 2345.37 2375.64 34.40 o 0 12 1 11161.78 11297.81 151.20 o 1 12 1 11133.86 11007.76 148.61 o 2 12 1 4952.55 4884.20 74.65 o 3 12 1 10.01 22.22 9.64 o 4 12 1 6111.89 6134.11 107.90 o 5 12 1 8103.23 7985.77 139.46 o 6 12 1 1619.94 1628.89 46.83 o -6 13 1 150.82 181.56 23.53 o -5 13 1 4744.13 4599.71 85.96 o -4 13 1 5366.43 5206.68 92.11 o -3 13 1 3774.15 3614.08 66.89 o -2 13 1 13741.69 13346.10 165.65 o -1 13 1 35.07 58.04 5.53 o 0 13 1 4136.97 4172.79 61.13 o 1 13 1 3084.75 3084.27 48.21 o 2 13 1 12760.02 12212.30 172.94 o 3 13 1 3070.37 3017.81 58.52 o 4 13 1 860.29 868.79 28.95 o 5 13 1 4145.52 4197.66 83.07 o 6 13 1 98.88 115.63 19.47 o -6 14 1 2685.44 2743.17 68.29 o -5 14 1 1942.13 1928.73 46.43 o -4 14 1 889.13 906.49 27.80 o -3 14 1 1543.33 1540.66 28.68 o -2 14 1 4276.54 4337.63 60.61 o -1 14 1 2220.74 2196.07 38.74 o 0 14 1 10630.92 10733.52 145.63 o 1 14 1 8351.28 8197.70 114.09 o 2 14 1 548.11 527.78 19.56 o 3 14 1 708.61 725.58 23.95 o 4 14 1 3111.45 2889.56 60.36 o 5 14 1 3811.79 3741.86 76.87 o 6 14 1 1588.90 1614.86 47.33 o -6 15 1 1075.43 1134.52 37.61 o -5 15 1 2807.67 2685.56 58.23 o -4 15 1 2362.76 2311.74 56.42 o -3 15 1 3294.68 3165.19 54.36 o -2 15 1 2749.68 2932.28 73.62 o -1 15 1 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