#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/10/2011085.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_2011085_Fobs loop_ _publ_author_name 'Figgis, Brian N.' 'Sobolev, Alexandre N.' 'Kucharski, Edward S.' 'Broughton, Vanessa' _publ_section_title ; Cs~2~K[Mn(CN)~6~] at 293, 85 and 10K ; _journal_issue 7 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 735 _journal_page_last 737 _journal_volume 56 _journal_year 2000 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 90.250 _cell_angle_gamma 90.000 _cell_length_a 11.2070 _cell_length_b 8.2100 _cell_length_c 7.6960 _exptl_crystal_F_000 464.00 _reflns_d_resolution_high 0.8397 _[local]_cod_data_source_file br1288I293Ksup2.hkl _[local]_cod_data_source_block I293K #BEGIN Tags that were not found in dictionaries: _shelx_title ' mncn293K Cs2KMn(CN)6 in P2(1)/n at 293 K' _shelx_refln_list_code 4 _shelx_f_calc_maximum 250.54 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -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 6489.05 5991.43 75.55 o 4 0 0 62769.26 49138.33 405.35 o 6 0 0 5588.24 5352.81 33.24 o 8 0 0 11093.75 10915.48 41.22 o 10 0 0 1508.25 1438.54 16.89 o 12 0 0 2434.87 2455.94 22.95 o 1 1 0 1419.04 1530.18 11.89 o 2 1 0 21.27 31.10 2.08 o 3 1 0 140.23 171.71 2.53 o 4 1 0 2.41 36.84 8.64 o 5 1 0 356.40 313.43 3.73 o 6 1 0 7.64 6.87 1.82 o 7 1 0 289.02 292.04 4.20 o 8 1 0 32.95 32.98 2.48 o 9 1 0 3.40 4.31 0.98 o 10 1 0 1.24 0.35 1.26 o 11 1 0 50.12 51.98 3.29 o 12 1 0 9.87 11.55 1.95 o 13 1 0 0.75 -0.64 1.26 o 0 2 0 32583.85 32949.51 354.75 o 1 2 0 13054.78 13316.52 70.09 o 2 2 0 9667.11 10609.40 64.31 o 3 2 0 18482.83 18570.04 322.41 o 4 2 0 22070.07 22132.51 337.32 o 5 2 0 5651.96 5417.02 39.84 o 6 2 0 198.38 207.52 6.19 o 7 2 0 5576.22 5604.26 34.84 o 8 2 0 8135.32 8094.53 32.32 o 9 2 0 1890.50 1871.29 27.99 o 10 2 0 17.60 19.79 4.38 o 11 2 0 818.49 862.73 17.25 o 12 2 0 1840.36 1840.47 20.61 o 13 2 0 270.40 287.54 5.81 o 1 3 0 3.30 102.17 29.55 o 2 3 0 22.38 33.28 4.66 o 3 3 0 107.94 122.09 3.08 o 4 3 0 57.19 52.55 1.95 o 5 3 0 2.28 26.09 13.59 o 6 3 0 0.14 0.54 2.54 o 7 3 0 149.20 151.50 3.18 o 8 3 0 145.18 137.31 3.36 o 9 3 0 4.19 2.40 1.16 o 10 3 0 6.72 5.83 1.30 o 11 3 0 184.55 182.87 4.36 o 12 3 0 32.11 39.89 3.07 o 0 4 0 1618.37 1831.72 13.16 o 1 4 0 14798.59 15987.02 106.00 o 2 4 0 3810.61 3523.72 12.99 o 3 4 0 9025.12 9460.02 75.68 o 4 4 0 482.70 508.51 6.07 o 5 4 0 9641.78 9990.04 97.85 o 6 4 0 2645.40 2666.13 15.78 o 7 4 0 4771.19 4723.98 61.27 o 8 4 0 238.92 224.38 4.21 o 9 4 0 1872.82 1861.72 14.69 o 10 4 0 764.67 835.45 9.30 o 11 4 0 1007.84 997.07 23.15 o 12 4 0 206.15 179.37 5.92 o 1 5 0 241.71 244.70 3.72 o 2 5 0 15.96 21.17 1.20 o 3 5 0 98.26 90.24 2.96 o 4 5 0 0.04 0.05 0.77 o 5 5 0 80.82 82.59 3.00 o 6 5 0 22.32 33.19 6.32 o 7 5 0 104.34 96.68 2.84 o 8 5 0 3.94 5.73 1.15 o 9 5 0 7.22 6.47 1.28 o 10 5 0 57.12 48.70 2.58 o 11 5 0 25.94 29.31 2.11 o 0 6 0 732.97 713.72 10.25 o 1 6 0 1028.54 1103.28 8.66 o 2 6 0 12975.32 13765.96 73.48 o 3 6 0 1155.96 1218.91 9.24 o 4 6 0 989.83 1002.67 17.67 o 5 6 0 1141.59 1167.13 14.27 o 6 6 0 6122.23 6324.85 57.21 o 7 6 0 353.79 335.31 5.35 o 8 6 0 378.40 407.46 6.61 o 9 6 0 462.21 423.97 6.73 o 10 6 0 1557.27 1621.65 26.36 o 1 7 0 15.22 21.81 2.37 o 2 7 0 1.34 1.71 1.01 o 3 7 0 9.01 13.10 1.31 o 4 7 0 65.00 62.49 2.46 o 5 7 0 38.68 43.74 2.12 o 6 7 0 10.17 17.79 4.87 o 7 7 0 73.45 66.03 5.44 o 8 7 0 0.85 -0.22 1.25 o 9 7 0 15.53 16.81 2.59 o 0 8 0 812.40 797.57 12.67 o 1 8 0 616.88 617.32 7.63 o 2 8 0 4842.72 4930.12 27.73 o 3 8 0 322.32 325.59 6.29 o 4 8 0 397.07 520.16 56.68 o 5 8 0 286.17 313.01 5.64 o 6 8 0 3293.20 3284.42 28.86 o 7 8 0 54.31 66.03 4.66 o 1 9 0 126.63 135.79 3.99 o 2 9 0 28.13 27.42 2.97 o 3 9 0 47.11 51.52 3.68 o 4 9 0 1.01 2.08 1.36 o 5 9 0 29.13 30.74 2.16 o -13 0 1 3.71 5.91 2.15 o -11 0 1 170.23 173.75 5.85 o -9 0 1 293.57 293.03 6.68 o -7 0 1 171.58 140.16 6.34 o -5 0 1 1603.40 1592.00 32.47 o -3 0 1 725.20 856.66 7.09 o -1 0 1 25.51 10.12 3.18 o 1 0 1 3587.29 3788.31 19.98 o 3 0 1 2490.70 2622.24 12.36 o 5 0 1 3513.64 3577.64 18.09 o 7 0 1 570.97 551.69 8.04 o 9 0 1 41.09 55.82 5.90 o 11 0 1 55.05 55.56 3.68 o 13 0 1 0.50 2.03 4.73 o -13 1 1 122.58 133.04 3.99 o -12 1 1 38.97 36.23 2.25 o -11 1 1 324.22 373.79 25.48 o -10 1 1 3601.33 3629.93 26.22 o -9 1 1 749.39 744.15 7.63 o -8 1 1 1085.13 1073.94 16.17 o -7 1 1 1896.35 1914.78 38.86 o -6 1 1 19169.88 22895.06 3285.92 o -5 1 1 2259.72 2124.63 15.41 o -4 1 1 4980.55 4923.08 30.16 o -3 1 1 7577.32 7433.05 122.69 o -2 1 1 45953.10 37805.84 3029.36 o -1 1 1 6294.65 6329.88 114.98 o 0 1 1 3826.18 3840.39 79.87 o 1 1 1 6261.50 6242.96 207.22 o 2 1 1 45458.70 38184.20 3923.88 o 3 1 1 8999.25 8612.23 33.23 o 4 1 1 3293.50 3131.08 11.05 o 5 1 1 1296.77 1175.82 11.01 o 6 1 1 24920.44 23646.15 275.19 o 7 1 1 2226.56 2212.04 40.20 o 8 1 1 1078.16 1016.77 12.05 o 9 1 1 554.03 553.86 6.39 o 10 1 1 5623.84 5563.86 22.13 o 11 1 1 245.36 260.26 4.93 o 12 1 1 62.29 56.11 2.59 o 13 1 1 130.91 132.65 3.98 o -12 2 1 28.02 30.22 2.74 o -11 2 1 128.77 142.90 4.31 o -10 2 1 9.11 12.32 1.74 o -9 2 1 7.06 5.74 1.77 o -8 2 1 204.33 204.18 6.58 o -7 2 1 845.11 845.01 7.87 o -6 2 1 75.80 66.48 2.20 o -5 2 1 382.24 400.67 4.39 o -4 2 1 290.79 267.57 5.59 o -3 2 1 848.64 819.69 5.41 o -2 2 1 2697.89 2777.69 9.33 o -1 2 1 759.11 848.68 5.22 o 0 2 1 44.32 72.83 2.02 o 1 2 1 23.31 52.55 9.40 o 2 2 1 2252.97 2323.15 22.97 o 3 2 1 773.07 820.33 6.19 o 4 2 1 56.29 52.40 1.51 o 5 2 1 8.72 11.20 1.00 o 6 2 1 108.71 110.70 2.47 o 7 2 1 4.28 24.89 7.70 o 8 2 1 155.34 161.88 5.04 o 9 2 1 6.30 12.13 2.04 o 10 2 1 16.36 17.64 1.48 o 11 2 1 117.62 112.34 3.36 o 12 2 1 26.52 24.67 1.98 o -12 3 1 278.76 303.28 6.94 o -11 3 1 1419.22 1473.80 34.26 o -10 3 1 1185.93 1165.20 33.12 o -9 3 1 3272.29 3297.48 16.91 o -8 3 1 555.04 581.96 12.51 o -7 3 1 5409.24 5314.75 32.11 o -6 3 1 4818.60 4814.06 17.44 o -5 3 1 13531.24 13868.63 122.65 o -4 3 1 635.99 575.22 13.93 o -3 3 1 14587.41 14850.29 120.26 o -2 3 1 7804.52 8247.41 69.68 o -1 3 1 28762.55 30636.22 189.03 o 0 3 1 2082.95 1958.66 25.56 o 1 3 1 23573.05 24658.92 181.81 o 2 3 1 6025.85 6328.86 62.55 o 3 3 1 17664.68 17989.94 229.33 o 4 3 1 242.71 181.26 2.85 o 5 3 1 11483.39 11559.05 103.84 o 6 3 1 3148.60 3046.43 13.47 o 7 3 1 4947.14 4790.12 18.20 o 8 3 1 3.68 9.01 3.64 o 9 3 1 2806.59 2762.04 15.15 o 10 3 1 936.97 882.76 8.95 o 11 3 1 949.20 967.40 9.81 o 12 3 1 110.14 124.11 4.44 o -12 4 1 17.59 16.85 1.86 o -11 4 1 29.78 28.90 2.05 o -10 4 1 54.29 45.57 2.42 o -9 4 1 83.97 79.84 2.82 o -8 4 1 1.42 2.78 1.16 o -7 4 1 115.03 127.62 5.82 o -6 4 1 545.64 529.57 5.81 o -5 4 1 348.34 336.24 5.42 o -4 4 1 177.24 195.54 16.42 o -3 4 1 14.27 18.85 1.22 o -2 4 1 429.56 447.39 4.51 o -1 4 1 522.94 521.14 4.94 o 0 4 1 1712.41 1776.25 24.06 o 1 4 1 0.71 12.41 3.93 o 2 4 1 47.18 93.10 26.50 o 3 4 1 72.88 59.58 2.52 o 4 4 1 338.25 362.96 4.34 o 5 4 1 29.36 28.10 2.31 o 6 4 1 174.52 192.25 8.16 o 7 4 1 58.55 56.34 2.12 o 8 4 1 100.07 104.45 2.91 o 9 4 1 4.22 8.45 2.08 o 10 4 1 51.99 54.27 3.45 o 11 4 1 32.72 36.31 2.36 o 12 4 1 36.75 35.48 2.30 o -11 5 1 590.49 598.29 8.30 o -10 5 1 11.57 20.56 2.28 o -9 5 1 1276.56 1248.83 11.58 o -8 5 1 2769.08 2874.97 22.13 o -7 5 1 2800.11 2797.32 14.98 o -6 5 1 51.28 45.65 1.97 o -5 5 1 3654.02 3647.22 15.97 o -4 5 1 7382.05 7459.47 26.20 o -3 5 1 6884.10 7193.24 82.98 o -2 5 1 396.32 362.42 4.51 o -1 5 1 8510.33 9217.96 52.32 o 0 5 1 12232.64 12857.17 104.86 o 1 5 1 9002.79 9958.27 74.42 o 2 5 1 525.98 468.13 11.68 o 3 5 1 6147.88 6471.23 83.08 o 4 5 1 8293.14 8547.95 71.98 o 5 5 1 4389.00 4447.81 29.96 o 6 5 1 6.26 8.26 1.97 o 7 5 1 1794.36 1745.00 11.62 o 8 5 1 2848.87 2839.03 15.68 o 9 5 1 980.59 946.51 9.42 o 10 5 1 0.26 0.47 1.41 o 11 5 1 507.70 478.87 7.39 o -10 6 1 0.30 0.50 1.25 o -9 6 1 63.77 73.80 4.07 o -8 6 1 10.13 8.18 2.47 o -7 6 1 17.48 18.87 1.58 o -6 6 1 59.62 64.90 2.42 o -5 6 1 136.73 142.62 3.33 o -4 6 1 288.57 290.92 4.55 o -3 6 1 138.18 136.51 4.72 o -2 6 1 13.24 17.43 1.34 o -1 6 1 465.85 502.68 19.49 o 0 6 1 123.95 134.64 3.10 o 1 6 1 4.68 17.06 1.98 o 2 6 1 40.10 46.29 3.67 o 3 6 1 379.00 405.52 6.53 o 4 6 1 17.41 21.22 1.50 o 5 6 1 50.94 43.31 1.94 o 6 6 1 25.96 29.61 1.83 o 7 6 1 126.95 139.38 3.56 o 8 6 1 20.39 26.83 4.53 o 9 6 1 0.15 1.49 1.24 o 10 6 1 69.03 72.34 3.03 o -9 7 1 25.28 12.82 1.78 o -8 7 1 2608.19 2600.32 16.68 o -7 7 1 11.14 10.54 3.02 o -6 7 1 358.73 389.97 16.73 o -5 7 1 0.17 5.24 3.32 o -4 7 1 6650.07 6734.62 52.59 o -3 7 1 139.71 148.30 8.06 o -2 7 1 1144.72 1134.57 9.64 o -1 7 1 1.69 4.07 1.06 o 0 7 1 9643.73 10182.57 117.45 o 1 7 1 240.63 264.61 9.70 o 2 7 1 1497.05 1484.72 15.01 o 3 7 1 46.96 45.81 2.13 o 4 7 1 6189.24 6227.25 53.09 o 5 7 1 0.44 -1.04 1.04 o 6 7 1 513.49 518.62 6.90 o 7 7 1 11.93 8.11 2.09 o 8 7 1 2463.17 2479.66 31.70 o 9 7 1 2.92 8.23 1.52 o -7 8 1 0.78 2.47 1.88 o -6 8 1 2.19 0.63 1.40 o -5 8 1 146.62 141.76 4.87 o -4 8 1 50.79 53.41 2.49 o -3 8 1 3.14 7.12 2.19 o -2 8 1 15.53 12.10 1.53 o -1 8 1 178.84 187.07 4.82 o 0 8 1 10.44 11.11 1.91 o 1 8 1 1.67 15.74 3.69 o 2 8 1 10.63 13.29 1.53 o 3 8 1 31.03 35.53 2.14 o 4 8 1 2.91 5.17 1.14 o 5 8 1 0.95 -0.06 1.05 o 6 8 1 11.32 11.82 1.56 o 7 8 1 54.44 65.50 2.87 o -5 9 1 390.15 421.93 6.98 o -4 9 1 1284.82 1231.21 11.85 o -3 9 1 935.24 990.80 10.60 o -2 9 1 51.93 46.00 2.56 o -1 9 1 417.85 439.94 8.32 o 0 9 1 2347.07 2279.18 22.97 o 1 9 1 755.99 794.32 9.27 o 2 9 1 3.42 0.17 1.93 o 3 9 1 587.36 611.88 9.30 o 4 9 1 2018.18 1916.16 14.84 o 5 9 1 395.10 418.41 7.00 o -12 0 2 2732.61 2855.90 24.98 o -10 0 2 797.56 948.18 61.97 o -8 0 2 12405.08 12584.69 104.35 o -6 0 2 3389.92 3389.74 19.88 o -4 0 2 28537.64 27897.16 131.15 o -2 0 2 17378.21 17325.30 39.48 o 0 0 2 46343.88 39943.80 694.05 o 2 0 2 16368.42 16697.50 122.94 o 4 0 2 36996.70 35240.36 623.44 o 6 0 2 1048.24 1000.89 10.32 o 8 0 2 10706.73 10534.72 66.36 o 10 0 2 85.18 79.62 5.53 o 12 0 2 2129.36 2122.55 20.89 o -12 1 2 24.08 32.65 3.26 o -11 1 2 52.87 59.23 2.63 o -10 1 2 23.12 26.89 2.54 o -9 1 2 410.39 415.44 6.36 o -8 1 2 164.92 167.14 5.70 o -7 1 2 279.70 276.99 5.04 o -6 1 2 118.14 114.72 2.60 o -5 1 2 1850.72 1723.30 12.64 o -4 1 2 53.08 50.72 1.70 o -3 1 2 2767.19 2751.45 19.18 o -2 1 2 1597.51 1598.86 7.27 o -1 1 2 6870.49 7165.51 21.17 o 0 1 2 592.66 704.79 10.76 o 1 1 2 3807.06 3916.06 23.30 o 2 1 2 1700.81 1791.68 7.29 o 3 1 2 2024.42 2015.97 8.31 o 4 1 2 78.76 76.45 1.86 o 5 1 2 478.06 484.38 5.00 o 6 1 2 0.60 3.28 0.77 o 7 1 2 862.23 880.61 9.64 o 8 1 2 303.30 307.39 4.56 o 9 1 2 76.03 78.96 3.67 o 10 1 2 19.39 19.75 1.52 o 11 1 2 383.08 379.92 5.95 o 12 1 2 29.29 25.03 2.44 o -12 2 2 1509.05 1539.54 37.45 o -11 2 2 571.41 594.31 7.77 o -10 2 2 119.52 104.09 3.29 o -9 2 2 1585.54 1578.22 18.34 o -8 2 2 5936.88 5985.49 31.17 o -7 2 2 2590.95 2516.05 23.17 o -6 2 2 389.57 385.23 4.98 o -5 2 2 9034.67 9031.45 48.14 o -4 2 2 16453.99 16694.50 192.34 o -3 2 2 7082.20 6872.49 109.62 o -2 2 2 329.58 382.55 18.99 o -1 2 2 15450.09 15075.63 481.04 o 0 2 2 36440.12 35826.07 747.25 o 1 2 2 14114.60 13827.14 333.65 o 2 2 2 1111.21 1111.51 28.23 o 3 2 2 7524.47 7188.09 69.17 o 4 2 2 15754.52 15788.84 204.41 o 5 2 2 8992.06 8790.10 63.69 o 6 2 2 311.42 312.58 4.30 o 7 2 2 3168.68 3006.10 22.57 o 8 2 2 3343.37 3291.67 24.18 o 9 2 2 2213.86 2177.29 13.15 o 10 2 2 4.26 4.65 1.18 o 11 2 2 669.89 703.75 8.23 o 12 2 2 994.91 967.40 10.17 o -12 3 2 18.22 23.96 2.11 o -11 3 2 11.71 13.06 1.65 o -10 3 2 286.46 303.69 5.40 o -9 3 2 109.44 105.90 3.08 o -8 3 2 185.54 199.87 3.96 o -7 3 2 133.98 134.99 3.48 o -6 3 2 745.48 715.38 6.71 o -5 3 2 370.89 355.65 4.46 o -4 3 2 801.66 778.32 6.27 o -3 3 2 85.15 88.50 2.17 o -2 3 2 142.88 112.74 3.17 o -1 3 2 1192.86 1232.23 17.85 o 0 3 2 1921.01 1945.54 24.65 o 1 3 2 20.44 37.95 2.64 o 2 3 2 97.67 94.64 2.09 o 3 3 2 808.78 782.53 7.78 o 4 3 2 950.72 995.71 16.75 o 5 3 2 125.06 115.85 3.57 o 6 3 2 317.77 320.63 9.87 o 7 3 2 168.11 170.27 3.38 o 8 3 2 90.47 115.64 10.89 o 9 3 2 18.96 22.90 5.01 o 10 3 2 62.37 68.68 2.70 o 11 3 2 34.69 35.71 2.20 o 12 3 2 5.21 6.11 1.34 o -11 4 2 413.84 417.06 6.82 o -10 4 2 439.86 485.39 9.92 o -9 4 2 1796.89 1765.10 12.80 o -8 4 2 437.89 410.82 5.89 o -7 4 2 3672.49 3594.53 17.70 o -6 4 2 2733.14 2641.95 16.33 o -5 4 2 5137.32 5086.69 24.50 o -4 4 2 890.63 903.32 7.18 o -3 4 2 13838.90 14457.14 59.27 o -2 4 2 5754.89 5678.79 77.85 o -1 4 2 8917.61 9260.06 118.61 o 0 4 2 1611.96 1798.39 34.07 o 1 4 2 12361.54 13144.46 171.04 o 2 4 2 3951.87 3790.28 60.11 o 3 4 2 10203.21 10508.34 113.16 o 4 4 2 702.87 734.76 6.88 o 5 4 2 6210.97 6086.56 42.58 o 6 4 2 2584.45 2494.09 12.95 o 7 4 2 4663.43 4525.76 23.30 o 8 4 2 124.33 108.03 4.21 o 9 4 2 1969.19 1911.96 12.98 o 10 4 2 773.18 858.92 13.95 o 11 4 2 958.95 947.31 10.02 o -11 5 2 74.79 89.16 3.47 o -10 5 2 12.66 18.33 1.80 o -9 5 2 57.76 68.17 2.85 o -8 5 2 169.29 163.99 3.89 o -7 5 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