#------------------------------------------------------------------------------ #$Date: 2016-04-03 00:01:15 +0300 (Sun, 03 Apr 2016) $ #$Revision: 180943 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/23/2202342.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_2202342_Fobs loop_ _publ_author_name 'Zhao, Rui' 'Deng, Yuan-Fu' 'Zhou, Zhao-Hui' 'Ng, Seik Weng' _publ_section_title ; Pentapotassium dicitrato(4{-})manganate(III) pentahydrate ; _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m666 _journal_page_last m668 _journal_volume 59 _journal_year 2003 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 78.294 _cell_angle_beta 82.734 _cell_angle_gamma 74.892 _cell_length_a 6.8304 _cell_length_b 9.2270 _cell_length_c 20.1967 _exptl_crystal_F_000 724.00 _reflns_d_resolution_high 0.8409 _cod_data_source_file bt6312Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title 'bt6312 in P -1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 204.11 _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, -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 6915.31 6961.44 86.33 o 2 0 0 1604.12 1958.15 46.15 o 3 0 0 10619.59 11831.61 138.75 o 4 0 0 1282.72 1227.75 31.79 o 5 0 0 44.72 63.25 18.35 o 6 0 0 1119.30 992.03 54.32 o 7 0 0 35.85 54.08 17.18 o -7 1 0 5.13 38.00 14.09 o -6 1 0 106.89 110.14 23.10 o -5 1 0 111.83 104.04 21.41 o -4 1 0 50.47 60.31 10.98 o -3 1 0 207.43 164.96 20.01 o -2 1 0 853.20 646.40 42.08 o -1 1 0 127.30 45.30 14.22 o 0 1 0 133.23 54.98 11.88 o 1 1 0 4.93 17.69 5.89 o 2 1 0 2279.69 1808.56 199.97 o 3 1 0 1177.28 977.83 66.65 o 4 1 0 1.86 13.25 7.78 o 5 1 0 529.95 486.54 29.79 o 6 1 0 153.10 155.79 21.19 o 7 1 0 19.81 51.42 17.77 o -7 2 0 17.90 55.15 16.65 o -6 2 0 237.70 246.75 29.15 o -5 2 0 2526.69 2486.51 81.92 o -4 2 0 3009.16 3052.29 77.00 o -3 2 0 10955.41 12674.75 223.14 o -2 2 0 283.14 327.23 32.55 o -1 2 0 3949.73 3956.08 79.02 o 0 2 0 339.42 340.23 14.52 o 1 2 0 1364.92 1583.00 32.74 o 2 2 0 22614.58 25921.08 317.49 o 3 2 0 2440.88 2484.48 49.49 o 4 2 0 1845.41 2013.40 51.14 o 5 2 0 2309.82 2296.50 61.16 o 6 2 0 1971.95 1880.00 62.13 o 7 2 0 1902.61 1854.86 66.88 o 8 2 0 70.55 109.21 24.04 o -6 3 0 65.94 99.03 21.66 o -5 3 0 127.04 105.07 21.31 o -4 3 0 151.02 137.81 35.19 o -3 3 0 44.11 40.76 19.35 o -2 3 0 449.83 409.33 37.97 o -1 3 0 86.06 70.99 12.58 o 0 3 0 864.31 695.69 97.42 o 1 3 0 418.69 297.69 16.57 o 2 3 0 24.26 36.25 11.01 o 3 3 0 1160.76 894.80 31.49 o 4 3 0 694.13 608.54 41.54 o 5 3 0 112.81 115.06 18.49 o 6 3 0 43.29 35.94 13.15 o 7 3 0 68.45 79.05 17.48 o 8 3 0 257.77 277.72 29.35 o -6 4 0 1042.48 1034.40 59.66 o -5 4 0 163.03 190.33 26.44 o -4 4 0 9556.19 9738.76 227.98 o -3 4 0 0.36 20.09 14.37 o -2 4 0 8452.11 9132.26 126.68 o -1 4 0 5972.32 6254.17 85.69 o 0 4 0 13.71 95.88 23.16 o 1 4 0 3016.58 3281.54 113.91 o 2 4 0 12438.09 13583.80 404.20 o 3 4 0 8628.04 9815.07 127.03 o 4 4 0 4567.63 4880.69 164.27 o 5 4 0 124.77 163.22 21.02 o 6 4 0 349.94 361.05 28.94 o 7 4 0 76.58 118.32 20.43 o -5 5 0 1.52 34.45 20.09 o -4 5 0 59.54 96.42 22.21 o -3 5 0 91.06 119.59 21.11 o -2 5 0 137.86 170.47 19.65 o -1 5 0 4.82 48.94 10.93 o 0 5 0 289.95 253.05 37.24 o 1 5 0 1280.93 1202.04 82.83 o 2 5 0 878.42 832.55 31.89 o 3 5 0 54.30 86.27 14.47 o 4 5 0 50.87 71.98 16.06 o 5 5 0 49.45 70.45 19.94 o 6 5 0 30.10 45.72 13.90 o 7 5 0 29.09 58.82 15.00 o -5 6 0 523.86 573.97 79.17 o -4 6 0 447.32 555.06 72.86 o -3 6 0 36.13 68.17 29.18 o -1 6 0 4399.96 3565.96 144.56 o 0 6 0 4.81 30.79 20.23 o 1 6 0 6836.34 6903.36 201.29 o 2 6 0 5.26 31.08 22.87 o 3 6 0 5447.04 5532.86 191.47 o 4 6 0 1019.34 1011.16 89.14 o 5 6 0 2091.77 2009.27 130.63 o 6 6 0 93.23 99.55 37.39 o 7 6 0 105.29 171.68 47.79 o -3 7 0 3.98 32.99 21.26 o -2 7 0 150.43 178.57 40.76 o -1 7 0 857.74 707.83 73.16 o 0 7 0 340.52 301.87 49.99 o 1 7 0 175.30 150.42 37.24 o 2 7 0 113.38 112.01 36.36 o 3 7 0 25.10 26.68 23.60 o 4 7 0 25.51 15.98 19.65 o 5 7 0 25.12 32.55 23.46 o 6 7 0 1.29 20.38 17.74 o 7 7 0 11.58 53.81 26.98 o -3 8 0 139.84 200.71 45.89 o -2 8 0 1949.67 1901.81 132.09 o -1 8 0 2898.90 2898.60 163.32 o 0 8 0 6087.63 5645.75 205.25 o 1 8 0 566.50 615.32 71.98 o 2 8 0 211.66 190.88 42.52 o 3 8 0 325.47 338.81 56.00 o 4 8 0 20.64 31.52 24.34 o 5 8 0 48.58 73.60 33.57 o 6 8 0 457.27 428.39 69.20 o -2 9 0 178.99 177.54 41.05 o -1 9 0 339.76 279.73 52.93 o 0 9 0 77.81 92.51 35.77 o 1 9 0 125.01 170.65 41.64 o 2 9 0 295.08 279.58 53.22 o 3 9 0 29.63 43.25 28.44 o 4 9 0 0.28 18.47 16.86 o 5 9 0 30.86 39.29 24.92 o -1 10 0 1304.31 1164.66 108.34 o 0 10 0 166.23 209.36 47.06 o 1 10 0 12.65 43.69 26.39 o 2 10 0 7.83 35.63 20.53 o 3 10 0 913.12 762.80 90.75 o 4 10 0 124.10 167.87 41.49 o -4 -10 1 62.77 101.45 37.53 o -3 -10 1 44.16 66.71 32.25 o -2 -10 1 2.92 24.78 20.53 o -1 -10 1 15.77 41.64 22.72 o 0 -10 1 76.91 100.72 36.36 o -5 -9 1 220.47 227.24 50.87 o -4 -9 1 666.00 594.79 77.26 o -3 -9 1 2097.13 1933.33 135.17 o -2 -9 1 453.09 468.85 67.59 o -1 -9 1 2251.98 2282.40 147.19 o 0 -9 1 46.61 81.81 33.57 o 1 -9 1 52.71 104.39 35.77 o 2 -9 1 22.97 48.09 25.36 o -6 -8 1 1.32 41.05 24.78 o -5 -8 1 2.06 14.95 15.83 o -4 -8 1 18.77 45.60 28.59 o -3 -8 1 8.92 21.99 20.82 o -2 -8 1 49.83 77.56 33.13 o -1 -8 1 49.73 69.79 31.37 o 0 -8 1 19.51 39.29 24.92 o 1 -8 1 89.70 88.40 33.72 o 2 -8 1 74.10 116.41 36.21 o -7 -7 1 93.07 114.50 40.32 o -6 -7 1 358.84 442.17 69.93 o -5 -7 1 901.49 887.27 92.22 o -4 -7 1 1048.11 1176.83 102.48 o -3 -7 1 225.85 199.53 42.96 o -2 -7 1 1025.80 1022.30 87.38 o -1 -7 1 231.07 206.28 43.25 o 0 -7 1 1.23 18.18 19.35 o 1 -7 1 4.31 30.64 22.14 o 2 -7 1 2984.78 2835.26 145.14 o 3 -7 1 218.26 215.66 43.69 o 4 -7 1 321.01 333.24 60.26 o -7 -6 1 107.47 117.58 39.58 o -6 -6 1 70.39 133.85 41.93 o -5 -6 1 66.72 79.17 34.45 o -4 -6 1 123.51 114.21 37.68 o -3 -6 1 175.84 168.16 39.73 o -2 -6 1 1018.90 906.77 76.24 o -1 -6 1 471.62 386.75 51.75 o 0 -6 1 19.90 11.58 13.05 o 1 -6 1 0.41 16.42 15.25 o 2 -6 1 113.62 121.54 35.33 o 3 -6 1 26.65 38.70 22.87 o 5 -6 1 125.49 176.22 49.70 o -7 -5 1 808.81 791.76 45.78 o -6 -5 1 3117.74 2888.75 101.32 o -5 -5 1 2512.04 2545.01 86.02 o -4 -5 1 66.34 88.97 16.73 o -3 -5 1 119.86 161.50 19.12 o -2 -5 1 3082.88 3002.98 122.12 o -1 -5 1 619.14 712.22 63.04 o 0 -5 1 1943.78 2145.91 99.99 o 1 -5 1 634.35 664.43 59.52 o 2 -5 1 4984.55 5655.32 124.32 o 3 -5 1 2630.40 2608.51 81.13 o 4 -5 1 142.62 149.09 23.91 o 5 -5 1 134.77 180.56 28.60 o -7 -4 1 35.56 51.43 14.44 o -6 -4 1 64.85 79.84 16.80 o -5 -4 1 8.44 19.30 10.61 o -4 -4 1 151.54 159.49 22.00 o -3 -4 1 24.35 33.66 12.12 o -2 -4 1 271.97 255.16 19.29 o -1 -4 1 1498.77 1178.29 69.05 o 0 -4 1 1124.46 828.34 57.32 o 1 -4 1 32.72 56.94 11.18 o 2 -4 1 9.31 15.49 8.68 o 3 -4 1 108.71 160.15 21.66 o 4 -4 1 715.98 693.02 61.87 o 5 -4 1 453.32 426.11 40.24 o 6 -4 1 68.04 91.19 21.39 o -7 -3 1 177.57 191.61 22.40 o -6 -3 1 59.99 94.06 18.07 o -5 -3 1 720.06 711.37 35.74 o -4 -3 1 192.09 225.59 19.18 o -3 -3 1 229.70 245.37 18.32 o -2 -3 1 9002.17 10406.63 148.88 o -1 -3 1 5786.24 5845.03 297.32 o 0 -3 1 1083.40 1052.80 58.94 o 1 -3 1 1138.52 938.17 36.58 o 2 -3 1 534.02 649.62 44.13 o 3 -3 1 179.72 170.36 29.03 o 4 -3 1 999.13 944.01 52.56 o 5 -3 1 215.92 249.61 29.30 o 6 -3 1 242.39 259.18 30.28 o -7 -2 1 16.83 42.91 13.07 o -6 -2 1 89.02 89.25 18.19 o -5 -2 1 205.98 176.88 20.43 o -4 -2 1 51.38 28.12 10.16 o -3 -2 1 1536.07 1135.18 78.34 o -2 -2 1 190.67 140.55 12.73 o -1 -2 1 485.33 422.41 24.85 o 0 -2 1 324.48 174.35 39.00 o 1 -2 1 0.21 -1.92 6.58 o 2 -2 1 183.72 132.68 23.16 o 3 -2 1 83.35 56.15 22.14 o 4 -2 1 658.02 602.46 34.81 o 5 -2 1 9.10 27.68 14.61 o 6 -2 1 125.12 194.94 29.58 o 7 -2 1 428.82 406.61 38.90 o -7 -1 1 76.27 109.34 25.73 o -6 -1 1 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4739.57 5504.03 88.55 o -1 1 1 7028.82 7551.07 105.12 o 0 1 1 3.19 18.38 6.59 o 1 1 1 16550.01 18066.09 91.93 o 2 1 1 2883.69 3521.23 47.44 o 3 1 1 1790.61 1795.93 31.47 o 4 1 1 309.29 356.02 20.22 o 5 1 1 1017.09 995.65 41.03 o 6 1 1 5261.33 4958.29 99.37 o 7 1 1 81.93 115.27 24.31 o -7 2 1 4.76 32.36 12.73 o -6 2 1 66.65 90.64 20.49 o -5 2 1 257.08 226.37 26.37 o -4 2 1 3.75 13.83 9.48 o -3 2 1 73.02 88.55 25.80 o -2 2 1 329.95 268.00 30.20 o -1 2 1 346.35 229.59 23.46 o 0 2 1 366.66 217.81 39.51 o 1 2 1 79.04 53.90 10.36 o 2 2 1 175.88 147.71 12.60 o 3 2 1 1667.53 1311.05 46.88 o 4 2 1 306.43 258.98 19.99 o 5 2 1 199.95 210.74 23.28 o 6 2 1 219.68 190.86 23.26 o 7 2 1 20.19 34.58 12.10 o 8 2 1 19.73 53.81 20.67 o -6 3 1 1088.49 1129.29 59.61 o -5 3 1 351.92 353.76 31.77 o -4 3 1 3799.58 3738.22 140.74 o -3 3 1 175.46 190.88 31.67 o -2 3 1 969.37 898.12 51.17 o -1 3 1 10798.06 12590.89 215.81 o 0 3 1 346.84 290.23 16.84 o 1 3 1 18428.96 20393.08 624.19 o 2 3 1 18958.22 20052.20 221.89 o 3 3 1 8004.63 8958.38 95.42 o 4 3 1 184.18 251.34 19.86 o 5 3 1 530.73 560.18 35.08 o 6 3 1 516.51 593.35 36.35 o 7 3 1 22.21 58.74 15.60 o 8 3 1 23.91 71.88 19.38 o -6 4 1 46.01 75.06 28.15 o -5 4 1 138.52 162.22 24.56 o -4 4 1 38.09 85.62 28.30 o -3 4 1 62.01 115.23 24.92 o -2 4 1 36.97 42.76 13.06 o -1 4 1 42.14 53.63 12.18 o 0 4 1 841.22 828.49 32.18 o 1 4 1 4596.90 3474.33 200.49 o 2 4 1 464.35 383.88 23.08 o 3 4 1 21.07 31.64 10.98 o 4 4 1 31.39 48.54 11.91 o 5 4 1 56.21 55.69 14.19 o 6 4 1 420.62 382.47 29.38 o 7 4 1 0.11 16.95 9.29 o 8 4 1 4.54 35.55 11.31 o -5 5 1 68.71 91.77 20.16 o -4 5 1 1310.87 1359.79 86.21 o -3 5 1 7860.91 8621.75 254.95 o -2 5 1 2032.35 2055.45 88.11 o -1 5 1 4846.82 5126.25 89.24 o 0 5 1 420.32 508.22 24.19 o 1 5 1 8085.62 7886.95 184.43 o 2 5 1 1807.66 1890.93 81.22 o 3 5 1 476.86 522.88 37.24 o 4 5 1 63.58 123.10 19.66 o 5 5 1 1342.16 1285.41 48.02 o 6 5 1 687.67 699.14 40.02 o 7 5 1 17.75 35.54 12.48 o -4 6 1 9.81 38.41 25.07 o -3 6 1 11.49 59.23 29.18 o -2 6 1 6.10 5.28 15.69 o -1 6 1 51.54 28.15 21.99 o 0 6 1 263.15 180.48 34.89 o 1 6 1 91.98 91.48 29.47 o 2 6 1 713.23 598.46 64.65 o 3 6 1 330.07 273.57 45.45 o 4 6 1 7.46 9.09 18.03 o 5 6 1 16.83 32.32 13.55 o 6 6 1 25.00 44.14 16.69 o 7 6 1 95.35 144.64 28.54 o -3 7 1 32.87 80.63 35.63 o -2 7 1 3490.05 3604.52 174.17 o -1 7 1 0.68 27.86 23.75 o 0 7 1 539.01 583.65 67.88 o 1 7 1 242.16 236.04 44.42 o 2 7 1 257.53 263.31 48.67 o 3 7 1 0.99 12.90 17.59 o 4 7 1 2782.97 2805.35 152.62 o 5 7 1 2960.23 2943.90 161.27 o 6 7 1 701.00 733.48 87.38 o 7 7 1 1513.73 1505.08 129.90 o -3 8 1 182.17 206.86 45.30 o -2 8 1 49.82 79.61 32.69 o -1 8 1 548.73 473.25 63.92 o 0 8 1 101.94 159.07 45.01 o 1 8 1 0.45 8.06 20.09 o 2 8 1 54.16 47.50 29.32 o 3 8 1 2.10 11.73 15.98 o 4 8 1 3.27 11.00 17.74 o 5 8 1 0.24 19.06 20.09 o 6 8 1 1.24 31.37 22.28 o -2 9 1 238.99 244.40 50.29 o -1 9 1 39.27 72.72 31.81 o 0 9 1 297.23 305.39 54.39 o 1 9 1 1009.36 1067.75 99.84 o 2 9 1 427.31 419.59 64.65 o 3 9 1 70.03 119.05 40.76 o 4 9 1 1804.00 1831.14 139.13 o 5 9 1 718.16 622.94 85.03 o 6 9 1 228.13 242.49 53.81 o -1 10 1 167.30 210.97 46.91 o 0 10 1 21.33 53.22 30.05 o 1 10 1 77.54 79.17 33.72 o 2 10 1 9.86 55.86 29.18 o 3 10 1 11.65 41.49 26.98 o 4 10 1 84.06 119.49 42.66 o -4 -10 2 438.88 528.52 78.00 o -3 -10 2 3096.54 3045.06 179.45 o -2 -10 2 99.76 120.51 38.70 o -1 -10 2 17.17 32.55 22.43 o 0 -10 2 371.69 385.14 63.33 o -5 -9 2 33.28 68.91 32.99 o -4 -9 2 23.65 78.44 34.31 o -3 -9 2 9.41 50.43 27.42 o -2 -9 2 0.45 24.92 18.33 o -1 -9 2 1.24 16.57 17.45 o 0 -9 2 63.83 80.19 33.43 o 1 -9 2 11.22 17.59 18.18 o -6 -8 2 1973.50 1783.93 141.04 o -5 -8 2 173.19 182.67 44.86 o -4 -8 2 842.87 855.31 93.10 o -3 -8 2 1772.68 1571.50 118.02 o -2 -8 2 132.57 182.23 41.78 o -1 -8 2 267.63 288.67 51.75 o 0 -8 2 3451.87 3465.68 165.08 o 1 -8 2 591.71 544.21 67.29 o 2 -8 2 1949.31 1966.02 129.75 o 3 -8 2 1149.29 1062.77 106.14 o -6 -7 2 13.86 49.85 27.56 o -5 -7 2 1.94 24.92 20.82 o -4 -7 2 55.35 66.71 32.55 o -3 -7 2 52.48 65.09 30.79 o -2 -7 2 25.65 38.26 25.07 o -1 -7 2 118.09 126.96 38.70 o 0 -7 2 2.79 12.46 19.65 o 1 -7 2 2.01 14.22 16.71 o 2 -7 2 8.20 31.08 20.53 o 4 -7 2 2.59 36.51 24.92 o -7 -6 2 1134.54 1107.92 111.13 o -6 -6 2 347.14 348.34 59.08 o -5 -6 2 173.48 237.07 48.97 o -4 -6 2 1580.45 1545.69 108.93 o -3 -6 2 4513.27 4775.63 180.91 o -2 -6 2 73.31 106.88 33.28 o -1 -6 2 6189.41 5776.52 186.78 o 0 -6 2 2351.74 2324.33 113.47 o 2 -6 2 4.11 23.02 19.35 o 3 -6 2 351.57 387.49 55.12 o 4 -6 2 420.98 503.31 72.13 o -7 -5 2 14.20 23.69 12.54 o -6 -5 2 59.43 79.07 21.69 o -5 -5 2 3.63 15.09 12.26 o -4 -5 2 148.36 182.13 25.95 o -3 -5 2 44.50 67.07 16.71 o -2 -5 2 58.29 67.54 12.35 o -1 -5 2 416.41 365.93 44.57 o 0 -5 2 2.70 5.86 10.70 o 1 -5 2 24.87 30.49 17.15 o 2 -5 2 8.97 34.47 11.09 o 3 -5 2 42.81 76.89 15.53 o 4 -5 2 101.59 118.93 22.64 o 5 -5 2 493.93 429.71 61.43 o -7 -4 2 293.66 346.43 29.77 o -6 -4 2 1126.38 1109.40 49.11 o -5 -4 2 48.49 62.23 15.26 o 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