#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/03/2220383.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_2220383_Fobs loop_ _publ_author_name 'Lin, Zhi-Sheng' 'Huang, Ya-Xi' 'Prots, Yurii' 'Zhao, Jing-Tai' 'Kniep, R\"udiger' _publ_section_title ; Na~5~(NH~4~)Mn~3~[B~9~P~6~O~33~(OH)~3~]·1.5H~2~O ; _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first i82 _journal_page_last i83 _journal_volume 64 _journal_year 2008 _space_group_IT_number 173 _symmetry_space_group_name_Hall 'P 6c' _symmetry_space_group_name_H-M 'P 63' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _cell_length_a 11.9331 _cell_length_b 11.9331 _cell_length_c 12.1290 _exptl_crystal_F_000 1164.00 _reflns_d_resolution_high 0.7109 _[local]_cod_data_source_file wm2204Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' zsl_079l in P 63' _shelx_refln_list_code 4 _shelx_F_calc_maximum 257.72 _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+1/2' '-y, x-y, z' 'y, -x+y, z+1/2' '-x+y, -x, z' 'x-y, x, 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 0 0 6 1123.20 1077.93 38.55 o 0 0 -6 1062.37 943.57 32.31 o 0 0 8 31045.45 32286.79 668.38 o 0 0 -8 30962.54 32083.12 663.82 o 0 0 10 5802.06 6113.89 222.02 o 0 0 -10 5814.01 6009.27 151.42 o 0 0 12 3887.33 4158.69 116.23 o 0 0 14 251.07 273.48 73.68 o 0 1 0 2063.84 1418.66 33.21 o 0 -1 -1 197.59 155.60 13.32 o 0 1 1 196.89 170.34 18.42 o 1 -1 1 196.89 130.38 6.52 o -1 1 -1 197.59 148.80 8.22 o 0 -1 1 196.89 139.45 7.37 o 0 1 -1 197.59 163.82 22.96 o -1 0 1 196.89 159.85 19.56 o 1 0 -1 197.59 164.39 23.24 o -1 1 1 196.89 124.14 6.80 o 1 -1 -1 197.59 154.18 8.22 o 0 1 1 196.89 130.38 5.67 o 0 -1 -1 197.59 135.76 7.09 o -1 1 -1 197.59 147.95 11.05 o 1 -1 1 196.89 134.06 10.20 o -1 0 -1 197.59 142.00 7.94 o 1 0 1 196.89 136.90 11.90 o 1 -1 2 3202.97 2661.57 58.45 o -1 1 -2 3213.39 2642.00 61.01 o 0 -1 2 3202.97 2661.85 64.98 o 0 1 -2 3213.39 2705.56 61.86 o 1 0 2 3202.97 2659.01 55.61 o -1 0 2 3202.97 2606.52 66.11 o 1 0 -2 3213.39 2692.79 62.43 o -1 1 2 3202.97 2751.80 65.83 o 1 -1 -2 3213.38 2636.04 60.72 o 0 1 2 3202.97 2668.09 59.02 o 0 -1 -2 3213.38 2711.52 59.87 o 0 1 2 3202.97 2727.40 62.71 o -1 0 2 3202.97 2713.49 56.75 o -1 0 -2 3213.38 2689.10 62.14 o 1 0 2 3202.97 2719.74 62.71 o -1 1 -2 3213.39 2727.98 66.11 o 1 -1 3 6283.87 5911.30 127.19 o 0 -1 3 6283.87 5872.40 128.32 o -1 1 -3 6280.98 5951.04 126.90 o 0 1 -3 6280.98 6046.99 131.44 o 1 0 3 6283.87 5922.08 126.33 o -1 0 3 6283.87 5840.32 128.32 o 1 0 -3 6280.98 6092.98 136.55 o -1 1 3 6283.87 5954.16 129.46 o -1 0 -3 6280.98 6024.57 125.48 o 0 1 3 6283.87 5833.79 124.91 o 1 -1 -3 6280.98 6062.04 131.73 o 0 -1 -3 6280.98 5929.74 126.33 o 0 -1 -3 6280.98 5988.79 130.59 o -1 1 3 6283.87 6019.74 129.46 o 0 1 3 6283.87 6142.96 133.43 o -1 0 3 6283.87 5986.53 124.91 o -1 0 -3 6280.98 5894.26 128.89 o 1 0 3 6283.87 6067.16 134.00 o 0 1 -3 6280.98 5840.03 123.21 o -1 1 -3 6280.98 5831.52 126.33 o 1 -1 4 1414.37 1349.94 36.57 o 0 -1 4 1414.37 1325.56 38.27 o 1 0 4 1414.37 1337.47 35.15 o -1 1 -4 1426.94 1355.33 36.29 o -1 0 4 1414.37 1287.01 38.27 o 0 1 -4 1426.94 1290.69 37.42 o 1 0 -4 1426.94 1342.29 42.24 o -1 1 4 1414.37 1324.71 38.27 o 0 1 4 1414.37 1270.00 34.87 o -1 0 -4 1426.94 1380.84 51.88 o 1 -1 -4 1426.94 1401.54 48.48 o 0 -1 -4 1426.94 1431.30 68.60 o 1 0 -4 1426.94 1272.55 32.60 o 0 -1 -4 1426.94 1244.77 39.40 o -1 1 4 1414.37 1300.90 44.79 o 0 1 4 1414.37 1345.12 42.24 o -1 0 -4 1426.94 1304.02 55.28 o -1 0 4 1414.37 1296.64 33.73 o 0 1 -4 1426.94 1328.68 34.87 o 1 0 4 1414.37 1306.28 41.39 o -1 1 -4 1426.94 1321.59 47.91 o 1 -1 4 1414.37 1351.64 37.99 o 1 -1 5 1113.26 1033.46 36.28 o 0 -1 5 1113.26 1024.67 37.13 o 1 0 5 1113.26 1021.55 30.05 o -1 0 5 1113.26 1061.80 35.43 o 0 1 -5 1112.66 1042.53 33.73 o -1 1 -5 1112.66 1057.55 42.52 o 0 1 5 1113.26 1028.92 31.46 o -1 1 5 1113.26 1025.52 34.30 o -1 0 -5 1112.66 1065.49 30.90 o 1 -1 -5 1112.66 1058.12 37.98 o 0 -1 -5 1112.66 1054.15 31.75 o 1 0 -5 1112.66 1056.42 30.33 o 0 -1 -5 1112.66 1003.70 36.28 o -1 0 -5 1112.66 1006.81 34.01 o -1 1 5 1113.26 1045.36 34.86 o 0 1 -5 1112.66 1028.07 33.73 o -1 1 -5 1112.66 975.92 33.45 o -1 0 5 1113.26 1025.24 30.61 o 1 -1 5 1113.26 989.52 32.03 o 1 -1 6 2178.04 2144.29 57.83 o 0 -1 6 2178.04 2160.74 62.65 o 1 0 6 2178.04 2209.78 58.11 o -1 0 6 2178.05 2254.85 62.93 o -1 1 6 2178.04 2318.64 105.17 o 0 1 6 2178.04 2117.65 56.98 o -1 1 -6 2163.05 2239.54 58.68 o -1 0 -6 2163.04 2276.39 58.11 o 0 -1 -6 2163.05 2247.76 58.97 o 1 0 -6 2163.05 2202.69 55.85 o 0 -1 -6 2163.05 2191.35 62.65 o -1 0 -6 2163.04 2210.06 61.52 o 0 1 -6 2163.04 2102.62 56.70 o -1 1 -6 2163.05 2124.73 58.11 o -1 0 6 2178.05 2114.53 54.43 o 0 -1 6 2178.04 2149.40 55.56 o 1 -1 7 973.31 958.84 34.86 o 0 -1 7 973.31 1025.17 44.78 o 1 0 7 973.31 996.54 34.29 o -1 0 7 973.31 1054.93 76.53 o -1 1 7 973.31 920.30 37.13 o 0 1 7 973.31 1024.60 49.03 o 1 0 -7 973.03 999.66 41.66 o 0 -1 -7 973.03 1000.51 47.62 o -1 0 -7 973.03 993.99 39.40 o 0 1 -7 973.03 946.66 44.50 o -1 1 -7 973.03 988.60 35.71 o -1 0 7 973.31 940.42 31.18 o 1 -1 8 850.35 882.86 68.87 o 0 -1 8 850.34 768.64 37.13 o 1 0 8 850.34 794.15 43.65 o -1 0 8 850.34 759.57 34.01 o -1 1 8 850.34 733.78 37.70 o 0 1 8 850.34 805.20 35.14 o 0 -1 -8 845.77 799.82 38.26 o -1 0 -8 845.77 797.55 66.60 o 0 1 -8 845.77 806.05 47.33 o -1 1 -8 845.77 800.67 33.16 o 1 -1 9 15.56 1.98 8.22 o 0 -1 9 15.56 15.59 7.94 o 1 0 9 15.56 18.42 6.52 o -1 0 9 15.56 16.44 8.50 o 0 1 9 15.56 -5.67 5.95 o -1 1 9 15.56 12.75 7.08 o -1 0 -9 14.92 8.22 5.67 o 0 1 -9 14.92 0.57 5.38 o -1 1 -9 14.92 18.14 11.90 o 1 -1 10 2821.16 2841.49 116.79 o 0 -1 10 2821.17 2981.81 153.36 o 1 0 10 2821.16 2880.33 83.62 o -1 0 10 2821.16 2845.18 100.91 o 0 1 10 2821.16 3129.78 157.04 o -1 1 10 2821.16 2942.12 87.88 o -1 0 -10 2810.43 2822.50 83.06 o 0 1 -10 2810.43 2836.10 78.80 o -1 1 -10 2810.42 2719.60 107.72 o 1 -1 11 949.69 1057.71 61.78 o 0 -1 11 949.69 1080.95 89.28 o 1 0 11 949.69 912.89 52.15 o -1 0 11 949.69 917.14 59.52 o 0 1 11 949.69 997.34 49.03 o -1 1 11 949.69 961.92 44.50 o -1 0 -11 949.10 932.16 50.16 o 0 1 -11 949.10 922.52 56.68 o -1 1 -11 949.10 984.87 121.02 o 1 -1 12 1099.68 1082.38 108.27 o 0 -1 12 1099.68 1086.63 48.18 o 1 0 12 1099.68 1151.53 45.91 o -1 0 12 1099.68 1132.82 57.25 o 0 1 12 1099.68 1173.07 119.60 o -1 1 12 1099.68 1162.02 71.99 o -1 1 -12 1101.42 1126.59 48.75 o 1 -1 13 15.85 5.10 9.92 o 0 -1 13 15.85 32.31 10.49 o 1 0 13 15.85 7.65 4.82 o -1 0 13 15.85 16.15 7.08 o 0 1 13 15.85 20.12 9.92 o -1 1 13 15.85 16.72 5.67 o -1 1 -13 15.98 17.57 9.35 o 1 -1 14 192.64 138.58 33.72 o 0 -1 14 192.65 125.26 55.83 o -1 0 14 192.64 159.84 24.09 o -1 1 14 192.65 126.11 35.99 o 0 1 14 192.64 136.60 28.62 o 0 -1 15 22.40 6.23 5.38 o -1 0 15 22.40 5.95 12.19 o -1 1 15 22.40 14.74 7.08 o 1 -2 -1 1840.55 1746.71 42.82 o -2 1 -1 1840.54 1805.42 40.27 o -1 2 1 1842.63 1788.40 43.67 o 1 -2 1 1842.63 1900.42 56.15 o -1 -1 -1 1840.54 1800.59 41.12 o -1 2 -1 1840.55 1797.19 43.96 o 1 1 1 1842.63 1770.25 40.27 o -1 -1 1 1842.63 1758.34 43.39 o 1 1 -1 1840.55 1781.03 44.24 o -2 1 1 1842.63 1763.73 43.39 o 2 -1 -1 1840.55 1817.04 53.60 o -2 1 -1 1840.54 1807.40 41.41 o -1 2 1 1842.63 1754.37 43.96 o 2 -1 1 1842.63 1848.52 41.97 o 1 -2 -1 1840.55 1776.77 43.39 o -1 2 -1 1840.55 1798.89 44.53 o 1 1 1 1842.63 1785.85 40.56 o 1 -2 1 1842.63 1860.15 45.38 o -1 -1 -1 1840.54 1823.28 45.38 o 1 1 1 1842.63 1884.83 53.88 o -1 2 2 2694.02 2326.68 57.01 o -1 -1 -2 2665.24 2327.79 50.77 o 2 -1 2 2694.02 2327.81 50.20 o 1 1 2 2694.02 2285.26 50.20 o -2 1 -2 2665.24 2270.49 50.20 o 1 -2 2 2694.02 2252.93 54.17 o -1 2 -2 2665.25 2276.45 57.29 o -1 -1 2 2694.02 2325.54 57.29 o 1 1 -2 2665.25 2354.17 59.00 o -2 1 2 2694.02 2246.12 55.88 o 2 -1 -2 2665.25 2280.99 60.70 o -1 2 2 2694.02 2335.75 60.98 o 1 -2 -2 2665.24 2308.78 55.59 o 1 1 2 2694.02 2297.74 51.34 o -2 1 -2 2665.24 2260.85 49.07 o -1 -1 -2 2665.24 2292.90 50.49 o -1 -1 -2 2665.24 2198.17 54.46 o 1 1 2 2694.02 2331.21 57.58 o -2 1 -2 2665.24 2273.90 58.43 o 1 1 3 1193.80 1079.49 26.65 o 2 -1 3 1193.80 1102.17 27.78 o 1 -2 3 1193.80 1148.37 49.04 o -1 2 -3 1192.16 1075.23 32.32 o -2 1 -3 1192.16 1093.38 30.90 o -1 -1 3 1193.80 1074.10 34.02 o 1 1 -3 1192.16 1116.91 34.30 o -2 1 3 1193.80 1131.36 39.12 o 2 -1 -3 1192.16 1093.94 34.02 o 1 1 3 1193.80 1096.50 26.93 o -1 2 3 1193.80 1046.04 30.90 o 1 -2 -3 1192.16 1121.72 32.60 o -1 -1 -3 1192.16 1079.49 26.65 o -1 -1 -3 1192.16 1112.65 46.49 o 1 1 3 1193.80 1158.01 58.68 o 1 1 -3 1192.16 1091.96 27.50 o -2 1 -3 1192.16 1118.89 45.07 o 2 -1 4 968.36 854.88 30.90 o 1 -2 4 968.36 844.11 28.34 o -1 2 -4 940.06 841.56 27.78 o -1 -1 4 968.36 771.27 28.63 o -2 1 -4 940.06 859.13 33.45 o 1 1 -4 940.06 770.13 38.55 o -2 1 4 968.36 852.90 35.71 o 1 1 4 968.37 820.30 26.64 o 2 -1 -4 940.06 837.31 48.47 o -1 2 4 968.36 860.27 29.48 o 1 -2 -4 940.06 937.08 58.11 o -1 -1 -4 940.06 806.13 22.96 o -2 1 4 968.36 849.78 24.38 o -1 2 4 968.36 829.94 28.34 o -1 -1 -4 940.06 801.02 30.05 o 1 1 4 968.37 823.14 30.33 o 1 1 -4 940.06 807.26 21.54 o -2 1 -4 940.06 804.99 30.61 o -1 2 -4 940.06 806.69 26.64 o 2 -1 4 968.36 862.25 30.33 o 1 -2 5 11868.01 12375.77 263.24 o 2 -1 5 11868.02 12146.90 253.01 o -1 -1 5 11868.02 12239.75 263.80 o -2 1 -5 11874.31 12714.84 263.80 o -2 1 5 11868.01 12328.35 265.51 o 1 1 5 11868.00 12128.44 253.30 o -1 2 5 11868.02 12078.46 257.56 o -1 -1 -5 11874.30 12744.66 264.66 o -1 -1 -5 11874.30 12086.99 260.96 o -2 1 5 11868.01 12573.70 262.38 o 1 1 -5 11874.32 12385.73 256.42 o -2 1 -5 11874.31 12008.90 258.12 o -1 2 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2 8 821.13 761.55 51.30 o 1 1 -8 831.59 816.53 62.35 o -1 -1 -8 831.59 817.95 49.03 o -2 1 -8 831.59 759.28 41.10 o -1 2 -8 831.59 836.66 32.88 o 1 -2 9 1859.71 1876.42 68.03 o 2 -1 9 1859.71 1844.96 70.58 o -1 -1 9 1859.71 1879.82 64.63 o 1 1 9 1859.70 1982.15 60.37 o -2 1 9 1859.71 1969.68 72.28 o -1 2 9 1859.71 1875.86 64.34 o 1 1 -9 1856.65 1965.99 62.64 o -1 -1 -9 1856.65 1846.09 68.03 o -2 1 -9 1856.65 1842.69 72.00 o -1 2 -9 1856.65 1853.75 57.82 o 1 -2 10 2298.25 2557.32 121.89 o 2 -1 10 2298.25 2468.89 72.00 o -1 -1 10 2298.25 2425.80 86.17 o 1 1 10 2298.25 2510.55 117.63 o -2 1 10 2298.25 2513.67 79.37 o -1 2 10 2298.25 2354.09 81.63 o -1 -1 -10 2310.39 2495.53 78.23 o -2 1 -10 2310.39 2509.99 78.80 o -1 2 -10 2310.39 2431.47 98.08 o 1 -2 11 80.25 85.30 16.72 o 2 -1 11 80.25 58.10 10.49 o -1 -1 11 80.25 120.44 17.00 o 1 1 11 80.25 81.62 23.81 o -2 1 11 80.25 88.70 18.70 o -1 2 11 80.25 70.85 9.07 o -2 1 -11 80.44 107.97 22.10 o -1 2 -11 80.44 76.80 11.62 o 1 -2 12 16.67 19.84 7.37 o 2 -1 12 16.67 38.54 7.94 o -1 -1 12 16.67 58.10 12.19 o -2 1 12 16.67 15.59 5.67 o -1 2 12 16.67 36.84 13.60 o -2 1 -12 14.55 12.75 17.29 o -1 2 -12 14.55 7.65 9.35 o 2 -1 13 1093.94 1128.28 44.78 o 1 -2 13 1093.94 1199.99 76.24 o -1 -1 13 1093.94 1242.50 188.76 o 1 1 13 1093.94 1089.45 47.61 o -2 1 13 1093.94 1113.83 77.09 o -1 2 13 1093.94 1202.25 54.42 o -2 1 -13 1095.61 1194.04 72.84 o -1 2 -13 1095.61 1090.87 85.03 o 1 -2 14 64.39 47.33 9.64 o -1 -1 14 64.39 20.97 9.07 o -2 1 14 64.39 62.63 29.47 o -1 2 14 64.39 26.07 8.50 o -2 1 -14 64.87 45.06 14.74 o -1 2 -14 64.87 47.33 6.80 o -1 -1 15 124.15 68.02 22.39 o -2 1 15 124.15 113.07 32.59 o -1 -1 16 42.94 43.93 13.89 o -2 1 16 42.94 54.70 19.55 o 2 -2 0 126.66 69.72 7.65 o -2 2 0 126.66 75.39 6.80 o 0 -2 0 126.66 80.49 8.22 o 0 2 0 126.66 75.10 11.05 o -2 0 0 126.66 66.60 11.05 o 2 0 0 126.66 66.32 7.37 o -2 2 0 126.66 87.57 13.04 o 2 -2 0 126.66 71.42 12.19 o 0 2 0 126.66 68.30 11.62 o -2 0 0 126.66 56.11 7.37 o 2 0 0 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