#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2011087.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_2011087_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 90.950 _cell_angle_gamma 90.000 _cell_length_a 11.0740 _cell_length_b 8.2270 _cell_length_c 7.6135 _exptl_crystal_F_000 464.00 _reflns_d_resolution_high 0.4629 _[local]_cod_data_source_file br1288I10Ksup4.hkl _[local]_cod_data_source_block I10K #BEGIN Tags that were not found in dictionaries: _shelx_title ' CSMNLT Cs2KMn(CN)6 in P2(1)/n at 10 K' _shelx_refln_list_code 4 _shelx_f_calc_maximum 266.93 _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 7495.76 7290.03 30.51 o 4 0 0 71251.84 68938.06 842.66 o 6 0 0 11953.52 11516.80 150.19 o 8 0 0 21728.26 21449.72 68.74 o 10 0 0 7730.37 7412.22 180.71 o 12 0 0 13419.89 13199.27 409.41 o 14 0 0 2588.22 2495.27 90.52 o 16 0 0 6232.43 5953.11 244.42 o 18 0 0 586.05 526.25 73.98 o 20 0 0 2598.29 2634.44 236.23 o 22 0 0 249.37 234.77 51.68 o 1 1 0 1596.84 1646.05 23.39 o 2 1 0 60.55 94.98 8.06 o 3 1 0 48.20 105.89 17.50 o 4 1 0 8.64 37.02 2.68 o 5 1 0 806.66 696.09 6.28 o 6 1 0 43.68 53.30 2.61 o 7 1 0 61.52 56.57 2.11 o 8 1 0 273.56 258.58 10.19 o 9 1 0 42.92 56.03 5.68 o 10 1 0 49.51 50.33 4.00 o 11 1 0 30.72 64.41 12.11 o 12 1 0 146.01 146.73 5.14 o 13 1 0 114.96 108.34 4.17 o 14 1 0 92.69 89.62 3.83 o 15 1 0 210.96 250.03 8.51 o 16 1 0 51.00 59.72 3.64 o 17 1 0 254.13 252.22 12.06 o 18 1 0 65.85 68.76 6.34 o 19 1 0 44.85 45.12 3.33 o 20 1 0 63.17 65.57 2.88 o 21 1 0 160.07 140.41 11.90 o 22 1 0 35.76 38.22 3.15 o 23 1 0 16.07 21.13 5.90 o 0 2 0 29020.30 30214.60 85.32 o 1 2 0 16549.48 16685.51 277.23 o 2 2 0 8182.14 8154.77 99.07 o 3 2 0 26140.78 26383.82 299.64 o 4 2 0 24552.81 24340.50 119.76 o 5 2 0 10789.38 10020.71 55.57 o 6 2 0 143.76 141.62 3.79 o 7 2 0 13013.90 12571.00 151.83 o 8 2 0 15530.89 15157.43 268.16 o 9 2 0 8407.83 8002.63 140.69 o 10 2 0 218.64 237.95 10.83 o 11 2 0 5288.71 5173.58 109.16 o 12 2 0 7342.11 7203.39 128.18 o 13 2 0 4103.43 4143.88 96.63 o 14 2 0 295.94 322.59 17.85 o 15 2 0 2945.40 3049.63 112.12 o 16 2 0 2465.38 2371.44 81.63 o 17 2 0 1901.91 1866.60 69.11 o 18 2 0 31.07 56.42 11.53 o 19 2 0 1473.52 1543.92 76.43 o 20 2 0 1022.63 884.20 54.97 o 21 2 0 999.44 888.51 72.32 o 22 2 0 11.31 22.15 7.96 o 23 2 0 509.88 469.97 38.26 o 1 3 0 7.73 64.69 9.91 o 2 3 0 0.49 24.76 5.79 o 3 3 0 173.05 216.36 4.34 o 4 3 0 274.87 263.02 6.29 o 5 3 0 3.63 56.47 5.13 o 6 3 0 157.28 138.26 4.51 o 7 3 0 180.19 175.92 14.08 o 8 3 0 842.38 794.51 10.75 o 9 3 0 33.09 45.89 2.80 o 10 3 0 378.75 338.01 6.41 o 11 3 0 483.09 456.22 7.45 o 12 3 0 612.03 633.81 18.29 o 13 3 0 175.22 180.57 10.83 o 14 3 0 319.35 347.28 12.31 o 15 3 0 47.96 56.06 2.36 o 16 3 0 234.50 259.15 17.36 o 17 3 0 32.09 44.02 7.74 o 18 3 0 357.59 388.60 22.02 o 19 3 0 1.37 5.70 2.25 o 20 3 0 153.18 157.78 14.72 o 21 3 0 1.92 3.03 2.24 o 22 3 0 259.88 244.06 25.22 o 23 3 0 4.96 8.29 2.31 o 0 4 0 110.12 110.42 5.98 o 1 4 0 17950.88 18268.77 176.51 o 2 4 0 10286.39 9823.87 41.02 o 3 4 0 11839.16 11597.94 168.13 o 4 4 0 19.53 28.74 6.39 o 5 4 0 16833.26 17063.68 130.62 o 6 4 0 8649.57 8318.44 26.60 o 7 4 0 11868.69 11507.28 85.17 o 8 4 0 50.08 82.43 8.04 o 9 4 0 7077.90 6814.36 96.10 o 10 4 0 4360.06 4220.47 69.96 o 11 4 0 7083.83 7216.91 157.88 o 12 4 0 7.85 80.87 31.13 o 13 4 0 3795.28 3945.09 125.55 o 14 4 0 2438.94 2602.87 60.24 o 15 4 0 2876.13 2825.31 91.59 o 16 4 0 3.61 19.23 2.53 o 17 4 0 2842.30 2945.35 123.10 o 18 4 0 1644.14 1712.39 78.50 o 19 4 0 1420.73 1535.52 87.61 o 20 4 0 0.16 6.48 4.27 o 21 4 0 1230.94 1125.29 101.43 o 22 4 0 652.76 627.72 46.80 o 23 4 0 719.98 700.89 68.21 o 1 5 0 266.68 245.55 4.08 o 2 5 0 7.08 23.89 4.94 o 3 5 0 206.92 184.83 15.26 o 4 5 0 38.44 30.18 1.62 o 5 5 0 18.12 22.05 4.24 o 6 5 0 224.21 244.39 4.97 o 7 5 0 304.01 278.03 5.01 o 8 5 0 118.72 123.99 7.90 o 9 5 0 255.62 263.34 6.95 o 10 5 0 627.15 612.17 19.63 o 11 5 0 186.87 178.93 6.66 o 12 5 0 124.80 145.40 11.44 o 13 5 0 144.06 168.34 11.53 o 14 5 0 141.11 149.18 6.01 o 15 5 0 192.07 183.95 7.71 o 16 5 0 151.27 168.23 5.69 o 17 5 0 7.76 22.50 4.12 o 18 5 0 45.70 62.13 4.85 o 19 5 0 336.14 316.96 21.59 o 20 5 0 167.35 169.15 13.34 o 21 5 0 21.15 22.28 2.98 o 22 5 0 65.88 75.31 8.22 o 0 6 0 4215.33 4027.57 36.25 o 1 6 0 92.24 136.45 23.09 o 2 6 0 29958.96 32365.30 295.70 o 3 6 0 318.55 359.28 36.25 o 4 6 0 5967.40 5924.71 66.49 o 5 6 0 536.74 523.01 6.74 o 6 6 0 19619.14 20868.97 156.10 o 7 6 0 162.60 164.68 4.12 o 8 6 0 4826.84 4713.94 38.66 o 9 6 0 696.84 705.59 21.03 o 10 6 0 11324.88 11570.83 168.30 o 11 6 0 13.95 17.70 2.03 o 12 6 0 1755.24 1861.72 61.55 o 13 6 0 164.79 173.72 9.29 o 14 6 0 6464.67 6521.52 202.02 o 15 6 0 168.99 176.95 8.38 o 16 6 0 863.30 894.70 38.68 o 17 6 0 53.44 56.24 6.52 o 18 6 0 3370.44 3653.43 153.39 o 19 6 0 270.68 261.22 11.97 o 20 6 0 468.42 423.48 45.81 o 21 6 0 31.51 46.27 4.23 o 22 6 0 1505.10 1490.96 139.27 o 1 7 0 1.18 17.79 1.52 o 2 7 0 6.03 11.07 1.89 o 3 7 0 41.66 52.68 2.46 o 4 7 0 172.70 171.39 7.16 o 5 7 0 11.70 43.67 11.88 o 6 7 0 29.36 58.26 7.25 o 7 7 0 443.61 422.39 12.70 o 8 7 0 5.17 9.44 1.98 o 9 7 0 1.78 8.19 1.77 o 10 7 0 7.21 6.91 1.84 o 11 7 0 405.80 418.72 12.40 o 12 7 0 1.66 6.09 1.72 o 13 7 0 56.79 63.37 4.52 o 14 7 0 9.27 13.23 3.97 o 15 7 0 117.64 128.86 5.11 o 16 7 0 24.63 34.08 3.28 o 17 7 0 117.68 137.34 13.74 o 18 7 0 11.78 13.83 3.30 o 19 7 0 116.96 126.03 6.70 o 20 7 0 0.18 2.28 2.16 o 21 7 0 85.64 80.27 11.22 o 0 8 0 2440.63 2335.25 80.53 o 1 8 0 6722.71 6792.97 54.41 o 2 8 0 10706.43 11274.58 142.44 o 3 8 0 5158.67 5287.17 49.89 o 4 8 0 1383.35 1468.56 38.10 o 5 8 0 4530.51 4542.29 52.55 o 6 8 0 10923.16 11398.21 134.25 o 7 8 0 3011.85 3131.37 68.77 o 8 8 0 605.53 645.34 11.69 o 9 8 0 3081.59 3166.13 65.28 o 10 8 0 6140.50 6455.87 148.11 o 11 8 0 2326.23 2434.99 61.75 o 12 8 0 536.42 568.77 10.82 o 13 8 0 1884.11 1923.96 52.76 o 14 8 0 2613.23 2703.26 84.64 o 15 8 0 1215.19 1236.46 40.75 o 16 8 0 343.10 373.05 25.28 o 17 8 0 618.65 553.52 35.40 o 18 8 0 1481.81 1398.98 82.20 o 19 8 0 501.50 457.54 34.30 o 20 8 0 101.77 91.61 11.13 o 21 8 0 268.84 276.00 24.95 o 1 9 0 292.04 294.67 6.18 o 2 9 0 112.50 106.55 3.98 o 3 9 0 104.91 99.44 8.65 o 4 9 0 6.55 35.92 15.69 o 5 9 0 15.04 22.28 2.31 o 6 9 0 161.50 183.29 12.82 o 7 9 0 4.67 10.28 2.03 o 8 9 0 0.95 11.80 1.92 o 9 9 0 7.79 24.15 13.30 o 10 9 0 64.08 82.65 5.16 o 11 9 0 1.19 11.77 1.90 o 12 9 0 46.98 62.67 4.99 o 13 9 0 3.91 8.00 2.02 o 14 9 0 161.43 185.35 10.81 o 15 9 0 19.87 16.20 4.30 o 16 9 0 177.12 164.19 6.22 o 17 9 0 6.47 8.96 3.52 o 18 9 0 77.94 70.43 7.07 o 19 9 0 21.65 26.76 2.70 o 20 9 0 128.46 127.14 10.24 o 0 10 0 2250.19 2263.67 26.36 o 1 10 0 7092.82 7637.72 137.32 o 2 10 0 482.54 497.35 17.85 o 3 10 0 6503.76 6987.83 115.40 o 4 10 0 1481.69 1497.83 22.80 o 5 10 0 5120.10 5369.87 73.67 o 6 10 0 81.17 98.15 5.39 o 7 10 0 3783.47 4121.11 58.55 o 8 10 0 747.27 723.89 11.28 o 9 10 0 4334.99 4341.26 52.50 o 10 10 0 31.59 72.46 7.13 o 11 10 0 2787.09 2875.83 70.42 o 12 10 0 662.57 681.51 17.87 o 13 10 0 2667.64 2805.90 77.32 o 14 10 0 65.64 95.41 10.23 o 15 10 0 1836.30 1708.76 75.00 o 16 10 0 595.54 563.93 26.18 o 17 10 0 983.34 935.85 60.59 o 18 10 0 52.14 56.38 3.41 o 19 10 0 846.96 812.54 69.63 o 1 11 0 6.97 23.62 6.26 o 2 11 0 46.32 64.31 8.93 o 3 11 0 6.47 29.30 8.09 o 4 11 0 20.27 65.16 13.53 o 5 11 0 99.40 126.20 13.91 o 6 11 0 46.41 55.85 6.21 o 7 11 0 0.76 14.15 5.04 o 8 11 0 15.56 18.62 2.42 o 9 11 0 232.83 251.77 16.75 o 10 11 0 6.26 15.04 3.61 o 11 11 0 27.54 17.06 7.06 o 12 11 0 64.63 71.05 3.94 o 13 11 0 141.24 144.48 5.24 o 14 11 0 79.40 76.27 5.50 o 15 11 0 22.64 28.40 5.27 o 16 11 0 72.74 72.01 6.84 o 17 11 0 147.98 155.31 7.23 o 18 11 0 98.39 102.87 7.21 o 0 12 0 4782.70 5010.45 143.27 o 1 12 0 792.14 823.49 16.68 o 2 12 0 1702.51 1735.77 37.21 o 3 12 0 476.88 574.53 29.98 o 4 12 0 5143.91 5347.72 91.86 o 5 12 0 439.61 468.41 7.94 o 6 12 0 1123.84 1193.44 21.25 o 7 12 0 412.47 438.80 13.92 o 8 12 0 5030.04 5202.26 94.29 o 9 12 0 241.12 305.45 34.20 o 10 12 0 450.52 487.82 13.81 o 11 12 0 493.65 525.65 13.35 o 12 12 0 3638.90 3433.49 103.40 o 13 12 0 292.91 288.88 10.44 o 14 12 0 286.77 257.14 17.51 o 15 12 0 182.25 182.33 9.72 o 16 12 0 2063.43 2041.19 85.08 o 17 12 0 167.74 164.62 9.05 o 1 13 0 0.83 14.45 4.10 o 2 13 0 2.60 8.71 2.78 o 3 13 0 3.09 10.80 3.85 o 4 13 0 55.22 61.62 3.41 o 5 13 0 42.14 51.16 5.69 o 6 13 0 7.49 10.73 2.34 o 7 13 0 19.53 24.14 2.86 o 8 13 0 2.72 3.20 2.27 o 9 13 0 248.93 263.92 11.84 o 10 13 0 0.03 3.02 2.44 o 11 13 0 13.16 25.57 8.48 o 12 13 0 6.16 7.80 2.54 o 13 13 0 242.08 238.18 13.71 o 14 13 0 0.94 5.16 2.90 o 15 13 0 19.37 21.82 5.09 o 16 13 0 4.38 5.61 2.54 o 0 14 0 3484.66 3785.62 184.33 o 1 14 0 834.67 883.14 25.17 o 2 14 0 440.32 497.79 15.09 o 3 14 0 742.24 796.68 13.11 o 4 14 0 3594.70 3885.60 71.37 o 5 14 0 972.96 1038.30 32.60 o 6 14 0 490.48 522.42 9.15 o 7 14 0 698.86 676.69 21.95 o 8 14 0 2684.86 2677.79 41.88 o 9 14 0 604.15 575.02 15.99 o 10 14 0 435.98 410.96 14.82 o 11 14 0 392.86 370.38 15.99 o 12 14 0 1489.87 1544.45 65.64 o 13 14 0 314.52 308.25 15.83 o 14 14 0 283.24 287.93 22.30 o 1 15 0 106.41 118.53 8.30 o 2 15 0 3.95 11.93 2.29 o 3 15 0 70.61 75.27 3.76 o 4 15 0 5.89 7.42 3.34 o 5 15 0 21.99 22.64 4.46 o 6 15 0 7.75 6.02 2.84 o 7 15 0 10.29 11.44 2.46 o 8 15 0 6.06 3.34 2.42 o 9 15 0 9.56 15.19 3.83 o 10 15 0 70.32 67.65 4.96 o 11 15 0 28.78 31.65 4.19 o 12 15 0 12.84 15.20 2.78 o 0 16 0 238.28 266.45 26.81 o 1 16 0 1751.80 1732.36 41.44 o 2 16 0 291.50 293.52 6.38 o 3 16 0 1627.78 1582.16 26.52 o 4 16 0 227.95 248.72 9.29 o 5 16 0 1703.09 1714.21 26.88 o 6 16 0 111.71 120.67 4.46 o 7 16 0 1439.27 1415.08 46.23 o 8 16 0 157.06 191.15 8.91 o 9 16 0 1171.80 1196.07 43.55 o 10 16 0 118.81 109.33 4.40 o 1 17 0 7.41 14.72 2.79 o 2 17 0 0.02 -0.04 3.56 o 3 17 0 13.33 17.51 3.87 o 4 17 0 2.90 4.17 2.46 o 5 17 0 3.70 10.58 2.52 o 6 17 0 0.44 9.94 2.24 o -23 0 1 651.10 630.23 80.14 o -21 0 1 350.21 315.33 62.78 o -19 0 1 945.16 988.98 68.63 o -17 0 1 537.72 559.84 56.71 o -15 0 1 1053.69 1102.20 18.49 o -13 0 1 568.42 629.73 62.75 o -11 0 1 2263.88 2133.57 43.60 o -9 0 1 1709.96 1656.02 21.81 o -7 0 1 1292.30 1054.12 12.40 o -5 0 1 4252.44 3945.98 22.02 o -3 0 1 407.96 470.60 6.07 o -1 0 1 24.87 -3.69 3.69 o 1 0 1 3992.92 4289.81 13.87 o 3 0 1 3136.63 3214.86 26.44 o 5 0 1 3932.28 3664.29 50.07 o 7 0 1 893.90 798.43 10.64 o 9 0 1 8.54 13.40 2.10 o 11 0 1 133.40 122.32 6.30 o 13 0 1 148.86 165.16 18.99 o 15 0 1 11.26 17.88 3.15 o 17 0 1 14.45 22.63 3.08 o 19 0 1 50.41 54.49 6.47 o 21 0 1 27.39 42.46 15.57 o 23 0 1 114.94 113.97 20.67 o -23 1 1 187.27 168.54 16.70 o -22 1 1 1621.52 1484.03 134.09 o -21 1 1 220.79 200.45 16.29 o -20 1 1 255.93 207.07 20.59 o -19 1 1 328.37 346.77 15.67 o -18 1 1 3984.83 4107.62 169.38 o -17 1 1 586.58 597.76 23.65 o -16 1 1 682.50 661.52 22.03 o -15 1 1 806.46 833.70 28.01 o -14 1 1 6440.67 6727.78 84.46 o -13 1 1 1389.01 1399.12 20.27 o -12 1 1 1337.16 1428.90 37.02 o -11 1 1 1980.30 1895.57 14.69 o -10 1 1 11513.87 11319.96 44.88 o -9 1 1 2866.30 2604.95 18.28 o -8 1 1 3585.69 3321.80 29.05 o -7 1 1 4247.62 3842.57 66.14 o -6 1 1 28265.71 28416.72 379.84 o -5 1 1 4228.12 3734.93 77.09 o -4 1 1 6282.57 5763.04 52.58 o -3 1 1 10544.99 10337.01 60.22 o -2 1 1 48230.20 46813.93 414.39 o -1 1 1 8016.01 8340.33 68.22 o 0 1 1 3677.83 3608.86 10.45 o 1 1 1 8003.18 8274.87 119.11 o 2 1 1 48782.21 25900.65 11252.11 o 3 1 1 13072.97 12660.43 202.09 o 4 1 1 4683.25 4083.87 28.69 o 5 1 1 2466.77 2169.70 37.25 o 6 1 1 39620.57 39889.23 300.90 o 7 1 1 5152.98 4650.08 44.76 o 8 1 1 4176.87 3589.54 53.98 o 9 1 1 2778.16 2479.82 27.90 o 10 1 1 18856.95 18784.26 261.30 o 11 1 1 1386.05 1303.87 29.69 o 12 1 1 2214.85 2181.46 65.53 o 13 1 1 2018.51 1997.73 42.27 o 14 1 1 7375.40 7553.55 146.06 o 15 1 1 656.82 670.60 22.52 o 16 1 1 1413.68 1312.27 57.63 o 17 1 1 676.18 664.22 30.68 o 18 1 1 4113.94 4105.47 172.52 o 19 1 1 406.36 410.84 20.74 o 20 1 1 731.71 619.77 53.43 o 21 1 1 246.08 214.55 17.01 o 22 1 1 2068.34 1925.18 169.14 o 23 1 1 185.08 171.48 15.68 o -23 2 1 194.30 184.60 13.40 o -22 2 1 116.93 110.30 7.89 o -21 2 1 141.04 133.11 12.43 o -20 2 1 280.42 241.13 23.05 o -19 2 1 386.61 403.50 19.10 o -18 2 1 269.45 266.60 18.33 o -17 2 1 121.99 133.72 11.06 o -16 2 1 358.41 383.08 12.73 o -15 2 1 296.31 300.41 12.44 o -14 2 1 668.38 706.62 13.74 o -13 2 1 238.77 263.50 9.32 o -12 2 1 597.11 616.89 24.95 o -11 2 1 587.86 544.14 19.41 o -10 2 1 442.10 419.27 7.82 o -9 2 1 427.84 415.77 20.82 o -8 2 1 1427.58 1342.57 13.23 o -7 2 1 1975.24 1807.66 11.83 o -6 2 1 396.45 366.98 5.80 o -5 2 1 196.73 200.65 5.80 o -4 2 1 1295.94 1154.97 11.99 o -3 2 1 1530.25 1428.00 10.21 o -2 2 1 4140.75 4041.19 12.84 o -1 2 1 719.04 782.71 9.01 o 0 2 1 2.95 34.34 15.94 o 1 2 1 44.15 80.17 4.96 o 2 2 1 2885.98 2755.58 13.68 o 3 2 1 831.50 788.69 6.07 o 4 2 1 123.52 106.33 2.49 o 5 2 1 58.55 82.76 4.74 o 6 2 1 56.34 78.23 10.28 o 7 2 1 21.28 57.67 16.92 o 8 2 1 230.39 212.50 6.89 o 9 2 1 0.99 21.04 3.76 o 10 2 1 0.74 33.33 9.04 o 11 2 1 514.71 461.67 11.21 o 12 2 1 9.52 27.18 3.24 o 13 2 1 23.15 29.88 2.65 o 14 2 1 22.87 39.11 5.41 o 15 2 1 100.38 92.26 4.22 o 16 2 1 10.00 18.85 2.58 o 17 2 1 16.89 27.46 2.41 o 18 2 1 79.29 95.85 6.90 o 19 2 1 31.21 31.54 3.96 o 20 2 1 16.45 11.25 2.26 o 21 2 1 4.31 6.80 2.20 o 22 2 1 37.47 34.23 3.74 o 23 2 1 43.67 43.05 3.25 o -23 3 1 590.91 563.01 57.85 o -22 3 1 197.63 193.41 15.14 o -21 3 1 981.89 889.30 67.73 o 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