#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/22/2202297.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_2202297_Fobs loop_ _publ_author_name 'Kolitsch, Uwe' _publ_section_title ; Mg-rich wolfeite, (Fe^II^,Mg)~2~(PO~4~)(OH): structure refinement and Raman spectroscopic data ; _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first i125 _journal_page_last i128 _journal_volume 59 _journal_year 2003 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yab' _symmetry_space_group_name_H-M 'P 1 21/a 1' _cell_angle_alpha 90.000 _cell_angle_beta 108.640 _cell_angle_gamma 90.000 _cell_length_a 12.2740 _cell_length_b 13.1690 _cell_length_c 9.7540 _exptl_crystal_F_000 1692.16 _reflns_d_resolution_high 0.6602 _[local]_cod_data_source_file br6111Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' wolf in P2(1)/a (Koord.en von 70Waldrop)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 549.84 _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' '-x, -y, -z' 'x-1/2, -y-1/2, 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 2 0 0 111.68 255.67 8.74 o 4 0 0 51609.44 50613.01 603.68 o 6 0 0 32273.72 31640.00 380.48 o 8 0 0 126761.95 126908.55 1721.07 o 10 0 0 51491.06 51825.06 981.74 o 12 0 0 13280.51 13728.23 265.32 o 14 0 0 3090.88 3325.86 102.91 o 16 0 0 2411.31 2737.03 124.71 o 1 1 0 24.09 -2.18 2.18 o 2 1 0 539.86 560.53 6.19 o 3 1 0 3704.80 3731.93 38.69 o 4 1 0 5078.94 5025.66 45.29 o 5 1 0 1253.41 1350.17 18.61 o 6 1 0 579.88 628.14 13.12 o 7 1 0 154.10 177.84 7.65 o 8 1 0 2469.37 2447.84 31.51 o 9 1 0 8491.12 8270.38 110.88 o 10 1 0 6998.20 7045.49 95.69 o 11 1 0 9.09 21.67 9.26 o 12 1 0 2924.97 3030.36 56.73 o 13 1 0 3550.30 3715.79 72.76 o 14 1 0 2407.99 2443.98 63.21 o 15 1 0 61.77 47.40 26.12 o 16 1 0 41.80 45.10 30.77 o 17 1 0 335.12 305.68 45.87 o 0 2 0 3.84 10.92 3.28 o 1 2 0 86.62 137.79 4.37 o 2 2 0 25.95 26.39 2.18 o 3 2 0 3010.32 2849.60 25.68 o 4 2 0 105.30 115.76 6.55 o 5 2 0 748.10 894.82 13.08 o 6 2 0 390.16 403.28 9.27 o 7 2 0 39358.73 38910.76 355.68 o 8 2 0 14.36 14.07 6.82 o 9 2 0 856.54 789.76 17.33 o 10 2 0 443.91 461.47 20.76 o 11 2 0 16125.58 15927.38 207.04 o 12 2 0 32.05 37.77 12.52 o 13 2 0 1893.00 1892.39 55.68 o 14 2 0 98.20 130.69 25.17 o 15 2 0 175.48 202.27 97.20 o 16 2 0 93.49 146.23 30.89 o 17 2 0 2983.69 3006.99 110.64 o 1 3 0 317.23 333.44 4.64 o 2 3 0 4061.22 3951.37 32.73 o 3 3 0 6462.72 6335.93 50.88 o 4 3 0 3040.14 3065.49 28.73 o 5 3 0 1044.64 1074.42 13.93 o 6 3 0 182.37 194.82 8.74 o 7 3 0 2788.93 2895.67 33.31 o 8 3 0 1309.00 1278.39 23.05 o 9 3 0 45.87 42.91 8.89 o 10 3 0 382.51 417.02 19.66 o 11 3 0 509.88 502.89 18.90 o 12 3 0 1019.05 1088.16 30.11 o 13 3 0 4431.82 4559.60 93.01 o 14 3 0 898.69 904.52 39.89 o 15 3 0 3316.51 3398.47 95.51 o 16 3 0 1650.73 1745.13 116.98 o 17 3 0 1692.97 1785.35 77.79 o 0 4 0 30684.05 27923.16 297.34 o 1 4 0 0.44 26.21 3.09 o 2 4 0 70107.52 66671.73 584.39 o 3 4 0 102.06 123.70 3.64 o 4 4 0 4909.76 4779.75 38.98 o 5 4 0 24.73 26.39 4.63 o 6 4 0 29010.54 27889.59 240.09 o 7 4 0 77.27 74.77 6.82 o 8 4 0 1750.05 1637.72 27.05 o 9 4 0 357.76 386.72 15.45 o 10 4 0 9336.09 9011.34 120.66 o 11 4 0 87.88 90.22 16.38 o 12 4 0 8623.08 8317.50 138.50 o 13 4 0 1210.26 1290.58 42.49 o 14 4 0 5711.79 5778.06 141.51 o 15 4 0 250.84 259.70 31.08 o 16 4 0 6825.07 7149.58 221.65 o 17 4 0 135.26 130.40 48.77 o 1 5 0 264.00 275.34 4.64 o 2 5 0 799.91 750.42 9.28 o 3 5 0 2523.74 2459.27 21.56 o 4 5 0 1743.34 1712.09 17.04 o 5 5 0 2118.19 2143.46 32.87 o 6 5 0 3843.52 3879.15 36.27 o 7 5 0 571.13 594.01 16.39 o 8 5 0 15.56 24.02 7.72 o 9 5 0 311.54 293.77 33.86 o 10 5 0 189.89 193.43 14.61 o 11 5 0 24.44 11.21 11.51 o 12 5 0 1111.73 1146.76 31.44 o 13 5 0 1628.93 1616.83 45.60 o 14 5 0 302.19 282.91 30.96 o 15 5 0 111.93 89.24 26.21 o 16 5 0 1248.72 1190.21 65.98 o 17 5 0 111.30 148.83 62.90 o 0 6 0 3.82 19.77 4.63 o 1 6 0 3604.66 4449.79 36.32 o 2 6 0 165.22 174.77 4.63 o 3 6 0 19427.63 19393.13 197.50 o 4 6 0 102.85 99.68 5.46 o 5 6 0 5599.74 5542.63 51.31 o 6 6 0 13.59 7.80 6.55 o 7 6 0 8814.09 8266.37 86.75 o 8 6 0 138.72 137.37 7.81 o 9 6 0 7511.43 7335.00 96.47 o 10 6 0 20.36 9.24 9.95 o 11 6 0 496.11 450.50 19.27 o 12 6 0 839.46 843.37 27.01 o 13 6 0 779.70 824.91 109.27 o 14 6 0 120.75 79.56 24.62 o 15 6 0 78.39 82.74 72.07 o 16 6 0 287.00 297.94 47.96 o 1 7 0 3.50 5.68 6.55 o 2 7 0 953.86 951.04 18.59 o 3 7 0 769.41 761.02 10.82 o 4 7 0 990.13 983.24 13.08 o 5 7 0 109.86 116.87 6.18 o 6 7 0 1565.38 1609.74 22.40 o 7 7 0 666.50 658.14 13.07 o 8 7 0 124.66 150.47 14.20 o 9 7 0 345.31 346.94 24.03 o 10 7 0 1.37 -10.81 10.81 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36.29 o 12 9 0 57.70 75.19 26.73 o 13 9 0 1216.77 1121.67 77.60 o 14 9 0 133.86 122.08 42.91 o 15 9 0 4072.81 3966.99 170.41 o 0 10 0 147.76 154.83 11.51 o 1 10 0 17482.52 17281.55 153.76 o 2 10 0 63.73 67.99 6.18 o 3 10 0 350.45 339.20 10.92 o 4 10 0 67.49 73.55 21.84 o 5 10 0 11324.83 11139.70 137.32 o 6 10 0 46.98 49.24 17.47 o 7 10 0 2335.92 2204.98 73.33 o 8 10 0 0.53 -4.61 7.64 o 9 10 0 15229.05 15399.27 243.61 o 10 10 0 102.12 109.19 32.76 o 11 10 0 6368.90 6505.19 144.14 o 12 10 0 44.16 25.40 26.99 o 13 10 0 9092.38 9465.27 274.41 o 14 10 0 289.23 260.78 51.59 o 15 10 0 1446.36 1238.40 109.31 o 1 11 0 1.83 12.01 6.18 o 2 11 0 1916.90 1999.28 26.31 o 3 11 0 741.09 749.17 20.76 o 4 11 0 0.07 -2.37 8.89 o 5 11 0 11.86 25.80 12.07 o 6 11 0 74.44 84.83 14.20 o 7 11 0 102.43 137.22 51.33 o 8 11 0 3685.77 3627.22 73.94 o 9 11 0 4890.97 4896.34 93.74 o 10 11 0 919.75 937.18 36.99 o 11 11 0 442.40 469.96 33.99 o 12 11 0 500.40 469.19 39.88 o 13 11 0 2278.82 2420.26 115.94 o 14 11 0 192.91 197.74 42.51 o 0 12 0 86291.02 89042.65 1457.96 o 1 12 0 105.53 115.76 8.39 o 2 12 0 494.94 525.63 13.06 o 3 12 0 3.75 -2.18 12.35 o 4 12 0 10214.84 9930.62 132.81 o 5 12 0 102.53 115.32 13.64 o 6 12 0 16063.18 15940.07 212.95 o 7 12 0 126.94 109.45 16.99 o 8 12 0 20234.81 20757.74 322.53 o 9 12 0 314.05 315.82 42.60 o 10 12 0 14872.52 15427.51 317.11 o 11 12 0 374.99 308.87 33.88 o 12 12 0 1419.53 1328.72 89.64 o 13 12 0 0.98 -33.85 44.77 o 14 12 0 2840.01 2682.50 127.31 o 1 13 0 778.21 750.42 19.39 o 2 13 0 2143.82 2114.29 41.70 o 3 13 0 7196.03 7356.30 122.72 o 4 13 0 9782.03 9876.53 153.01 o 5 13 0 3946.78 4009.21 68.64 o 6 13 0 590.10 582.33 26.13 o 7 13 0 469.30 458.13 31.68 o 8 13 0 5.62 10.25 21.84 o 9 13 0 7.06 1.26 30.77 o 10 13 0 198.08 135.50 44.78 o 11 13 0 1167.99 1234.81 57.95 o 12 13 0 2710.33 2838.86 98.88 o 13 13 0 2281.79 2372.10 98.96 o 0 14 0 20.98 9.77 14.13 o 1 14 0 4184.89 4066.94 83.75 o 2 14 0 6.39 11.16 13.64 o 3 14 0 65.69 66.69 14.61 o 4 14 0 5.33 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