#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:16:22 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180841 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/72/2017234.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_2017234_Fobs loop_ _publ_author_name 'Hatert, Fr\'ed\'eric' 'Keller, Paul' 'Lissner, Falk' 'Schleid, Thomas' _publ_section_title ; Na~10~(Na,Mn)~7~Mn~43~(PO~4~)~36~: a new synthetic fillowite-type phosphate ; _journal_coeditor_code FN3021 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first i52 _journal_page_last i53 _journal_volume 65 _journal_year 2009 _space_group_IT_number 148 _symmetry_space_group_name_Hall '-R 3' _symmetry_space_group_name_H-M 'R -3 :H' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _cell_length_a 15.3053 _cell_length_b 15.3053 _cell_length_c 43.6724 _exptl_crystal_F_000 8969.80 _reflns_d_resolution_high 0.6614 _cod_data_source_file fn3021Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' fil2n in R-3 H.042' _shelx_refln_list_code 4 _shelx_f_calc_maximum 2194.45 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' 'x+2/3, y+1/3, z+1/3' '-y+2/3, x-y+1/3, z+1/3' '-x+y+2/3, -x+1/3, z+1/3' 'x+1/3, y+2/3, z+2/3' '-y+1/3, x-y+2/3, z+2/3' '-x+y+1/3, -x+2/3, z+2/3' '-x, -y, -z' 'y, -x+y, -z' 'x-y, x, -z' '-x+2/3, -y+1/3, -z+1/3' 'y+2/3, -x+y+1/3, -z+1/3' 'x-y+2/3, x+1/3, -z+1/3' '-x+1/3, -y+2/3, -z+2/3' 'y+1/3, -x+y+2/3, -z+2/3' 'x-y+1/3, x+2/3, -z+2/3' 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 3 0 46217.74 38000.91 2810.68 o -2 4 0 114241.40 102181.48 3902.47 o -4 5 0 412108.97 403039.59 13241.55 o -1 5 0 8677.87 6873.35 2132.27 o -3 6 0 4815595.50 4602772.00 67319.12 o 0 6 0 219048.88 236427.25 6543.38 o -5 7 0 314843.81 315237.59 10053.10 o -2 7 0 8482.04 6679.07 1734.23 o -7 8 0 167327.48 167615.47 2714.98 o -4 8 0 43040.63 38785.25 1974.89 o -1 8 0 327165.00 325501.91 9249.08 o -6 9 0 27744.11 27984.88 1816.91 o -3 9 0 474559.72 489154.50 15501.82 o 0 9 0 1800048.38 1839455.50 46478.44 o -8 10 0 31330.32 27314.93 2077.92 o -5 10 0 166001.83 173796.70 4907.83 o -2 10 0 683405.06 688183.19 16542.09 o -10 11 0 1518.07 1505.92 1562.18 o -7 11 0 577420.88 597113.63 23652.62 o -4 11 0 4325.29 4252.67 1867.14 o -1 11 0 1479.27 1577.57 1700.59 o -9 12 0 4104.21 4820.24 1708.98 o -6 12 0 888224.69 881660.13 18433.16 o -3 12 0 137.96 319.99 1682.39 o 0 12 0 201330.00 206496.73 4960.80 o -11 13 0 2928.26 2817.48 2044.55 o -8 13 0 177218.70 173172.80 4818.17 o -5 13 0 93377.28 91202.04 3141.23 o -2 13 0 9555.58 7259.79 2128.82 o -13 14 0 192588.84 191554.31 5370.23 o -10 14 0 96.52 680.01 1937.72 o -7 14 0 1330.13 258.44 2901.25 o -4 14 0 54458.58 53602.58 2535.40 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o -2 9 1 112424.00 109118.12 2330.18 o 1 9 1 207199.92 218833.94 5044.97 o 4 9 1 20794.36 19994.71 1977.69 o 7 9 1 141475.25 152575.19 4142.16 o -19 10 1 8618.01 5139.01 3221.81 o -16 10 1 4308.90 4642.36 2875.02 o -13 10 1 443.99 883.07 2006.24 o -10 10 1 227.93 560.65 1842.07 o -7 10 1 27449.06 26619.10 2120.13 o -4 10 1 110008.60 105233.22 2296.43 o -1 10 1 117027.45 116736.73 4222.40 o 2 10 1 272.08 681.25 1464.77 o 5 10 1 128442.98 120497.40 3504.78 o 8 10 1 6041.88 3706.74 3303.23 o -21 11 1 53545.62 47225.67 3472.44 o -18 11 1 24333.61 21027.91 2898.43 o -15 11 1 7166.82 5822.69 2120.57 o -12 11 1 25077.51 24282.51 1963.80 o -9 11 1 14598.58 15856.86 1979.59 o -6 11 1 162.74 2655.52 2292.07 o -3 11 1 9229.48 10104.75 1805.64 o 0 11 1 199.41 965.57 1604.94 o 3 11 1 998.81 1483.72 2211.36 o 6 11 1 4593.27 4408.88 2442.00 o 9 11 1 5826.84 7420.06 3069.21 o -23 12 1 11419.34 14443.20 5481.62 o -20 12 1 227.52 3142.74 3663.61 o -17 12 1 12838.58 10737.15 3088.55 o -14 12 1 31906.89 29164.16 2019.10 o -11 12 1 4903.52 4128.59 1686.56 o -8 12 1 236745.95 235418.70 5408.57 o -5 12 1 12646.72 13686.70 1824.68 o -2 12 1 13329.79 12483.19 1916.93 o 1 12 1 240480.11 254258.11 4199.58 o 4 12 1 1677.19 2022.46 2310.48 o 7 12 1 4.88 582.18 3024.93 o 10 12 1 18986.42 14373.69 5389.80 o -22 13 1 29922.42 22629.18 5527.03 o -19 13 1 1950.56 2207.29 3786.33 o -16 13 1 25080.02 21950.58 2621.04 o -13 13 1 6946.59 7200.18 1837.58 o -10 13 1 116586.09 117767.63 3170.50 o -7 13 1 14064.60 15179.08 1855.02 o -4 13 1 31673.82 32454.31 2037.97 o -1 13 1 102089.98 96506.35 2221.79 o 2 13 1 2938.86 3207.62 2045.10 o 5 13 1 4262.28 5302.20 2731.17 o 8 13 1 9064.58 6940.51 4179.51 o -21 14 1 5371.25 5444.69 4387.28 o -18 14 1 36158.76 35741.66 2888.41 o -15 14 1 1890.07 3954.12 2305.48 o -12 14 1 65807.70 67726.16 2252.07 o -9 14 1 406.39 2758.22 2121.24 o -6 14 1 1209.30 787.03 2330.67 o -3 14 1 5174.50 4252.88 1874.03 o 0 14 1 33798.02 35592.61 2784.94 o 3 14 1 30.21 2320.20 2362.45 o 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