#------------------------------------------------------------------------------ #$Date: 2013-02-22 12:27:16 +0200 (Fri, 22 Feb 2013) $ #$Revision: 74188 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/87/2018708.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_2018708_Fobs loop_ _publ_author_name 'Dal Bo, Fabrice' 'Hatert, Fr\'ed\'eric' _publ_section_title ; Fe~6.67~(PO~4~)~5.35~(HPO~4~)~0.65~ and Fe~6.23~(PO~4~)~4.45~(HPO~4~)~1.55~: two new mixed-valence iron phosphates ; _journal_coeditor_code FN3113 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first i83 _journal_page_last i85 _journal_volume 68 _journal_year 2012 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 105.303 _cell_angle_beta 108.176 _cell_angle_gamma 101.700 _cell_length_a 6.3445 _cell_length_b 7.9353 _cell_length_c 9.2829 _exptl_crystal_F_000 446.28 _reflns_d_resolution_high 0.7008 _[local]_cod_data_source_file fn3113H347sup3.hkl _[local]_cod_data_source_block H347 #BEGIN Tags that were not found in dictionaries: _shelx_title ' H347-X-2 in P-1 #2' _shelx_refln_list_code 4 _shelx_f_calc_maximum 203.78 _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 1938.26 1770.36 9.63 o 2 0 0 266.97 224.17 3.39 o 3 0 0 4152.11 3849.42 28.35 o 4 0 0 34.22 39.18 3.36 o 5 0 0 756.28 705.90 12.17 o 6 0 0 1509.34 1466.56 21.10 o 7 0 0 136.36 138.01 8.59 o -8 1 0 65.30 76.68 15.80 o -7 1 0 30.73 33.99 5.42 o -6 1 0 1010.46 994.26 16.31 o -5 1 0 363.55 322.71 7.71 o -4 1 0 8.60 8.78 2.37 o -3 1 0 1143.12 1255.72 12.27 o -2 1 0 10806.75 11710.15 111.67 o -1 1 0 1514.16 1605.53 31.77 o 0 1 0 1378.13 1401.75 6.31 o 1 1 0 745.10 737.62 5.08 o 2 1 0 348.16 342.86 5.08 o 3 1 0 491.50 483.35 6.83 o 4 1 0 20035.05 19318.33 109.13 o 5 1 0 379.82 366.28 9.13 o 6 1 0 42.82 50.86 5.97 o 7 1 0 1326.66 1262.72 22.88 o -8 2 0 3.78 13.07 7.16 o -7 2 0 1.13 -0.28 5.91 o -6 2 0 1164.55 1137.00 17.26 o -5 2 0 647.08 635.90 10.22 o -4 2 0 49.20 45.08 3.06 o -3 2 0 89.84 85.87 3.07 o -2 2 0 3611.20 3586.33 19.84 o -1 2 0 166.14 205.52 2.46 o 0 2 0 1314.27 1277.22 6.71 o 1 2 0 169.55 142.43 3.65 o 2 2 0 3574.95 3584.50 22.09 o 3 2 0 0.61 3.59 2.20 o 4 2 0 1632.60 1571.98 18.44 o 5 2 0 296.37 272.74 9.18 o 6 2 0 12.00 17.13 5.54 o 7 2 0 37.99 36.52 6.72 o -8 3 0 11.74 -0.40 11.44 o -7 3 0 368.30 391.85 14.65 o -6 3 0 1723.80 1658.84 25.04 o -5 3 0 1.89 6.57 2.70 o -4 3 0 2736.84 2636.59 20.11 o -3 3 0 11.25 8.25 2.09 o -2 3 0 1086.21 1029.44 8.34 o -1 3 0 1407.48 1124.01 7.09 o 0 3 0 2969.57 2949.24 17.84 o 1 3 0 1025.97 925.27 10.63 o 2 3 0 5018.92 4818.55 36.19 o 3 3 0 93.73 102.44 4.82 o 4 3 0 68.51 68.00 5.08 o 5 3 0 70.78 76.66 7.25 o 6 3 0 61.81 72.24 7.31 o -8 4 0 25.31 21.04 7.84 o -7 4 0 82.70 84.27 8.73 o -6 4 0 4267.17 4015.96 43.65 o -5 4 0 881.27 892.90 14.90 o -4 4 0 585.82 554.85 7.52 o -3 4 0 951.94 928.53 8.96 o -2 4 0 3691.69 3487.40 28.09 o -1 4 0 232.59 249.55 4.67 o 0 4 0 7730.78 7802.39 41.24 o 1 4 0 27.22 20.26 3.15 o 2 4 0 222.21 232.11 6.75 o 3 4 0 3596.89 3454.82 29.56 o 4 4 0 1067.00 995.23 17.10 o 5 4 0 753.77 732.78 17.63 o 6 4 0 2839.38 2773.39 38.20 o -8 5 0 1437.51 1360.00 31.63 o -7 5 0 66.04 64.47 7.60 o -6 5 0 50.52 53.99 6.18 o -5 5 0 896.54 905.47 19.16 o -4 5 0 254.66 243.88 11.79 o -3 5 0 250.74 239.28 5.10 o -2 5 0 5977.50 5747.50 42.13 o -1 5 0 40.31 31.41 2.86 o 0 5 0 1468.81 1465.95 12.59 o 1 5 0 101.50 101.59 3.80 o 2 5 0 2827.07 2781.10 26.48 o 3 5 0 17.85 25.09 4.16 o 4 5 0 351.49 357.65 10.51 o 5 5 0 285.09 293.00 11.38 o -8 6 0 558.94 495.39 27.25 o -7 6 0 2666.99 2581.07 36.72 o -6 6 0 608.01 582.57 15.39 o -5 6 0 1174.37 1165.28 20.23 o -4 6 0 4505.34 4378.35 36.48 o -3 6 0 606.41 619.25 12.11 o -2 6 0 2.57 0.18 3.46 o -1 6 0 183.71 191.59 5.91 o 0 6 0 52.57 53.60 3.62 o 1 6 0 511.72 509.95 10.26 o 2 6 0 1868.25 1860.80 21.20 o 3 6 0 55.30 58.81 4.86 o 4 6 0 155.18 172.18 8.94 o 5 6 0 88.72 87.06 11.13 o -7 7 0 980.04 965.49 21.99 o -6 7 0 859.16 851.97 20.40 o -5 7 0 7.76 9.52 4.78 o -4 7 0 971.98 952.94 16.70 o -3 7 0 1670.93 1604.66 21.68 o -2 7 0 756.47 786.62 12.87 o -1 7 0 1892.78 1895.83 18.79 o 0 7 0 1114.35 1129.92 14.40 o 1 7 0 1054.42 1043.69 15.96 o 2 7 0 215.18 218.44 9.12 o 3 7 0 12.60 10.50 4.62 o 4 7 0 130.66 126.69 9.40 o -7 8 0 20.74 12.76 6.93 o -6 8 0 640.96 641.35 18.40 o -5 8 0 216.05 208.58 8.95 o -4 8 0 202.02 202.55 8.83 o -3 8 0 2795.70 2753.04 35.14 o -2 8 0 1254.75 1262.25 17.67 o -1 8 0 8.00 10.96 3.43 o 0 8 0 29.37 37.92 4.51 o 1 8 0 85.00 106.85 6.61 o 2 8 0 289.75 302.37 10.86 o 3 8 0 1233.71 1207.03 23.73 o -6 9 0 164.22 208.08 22.58 o -5 9 0 937.08 931.46 27.18 o -4 9 0 1075.30 1084.68 24.49 o -3 9 0 531.38 567.35 19.32 o -2 9 0 23.99 10.46 5.52 o -1 9 0 21.36 26.70 5.62 o 0 9 0 66.54 74.85 7.65 o 1 9 0 1884.40 1908.77 33.62 o 2 9 0 294.67 288.62 16.85 o -5 10 0 61.10 48.08 13.24 o -4 10 0 1060.51 1025.29 32.69 o -3 10 0 26.53 31.14 10.27 o -2 10 0 452.73 462.90 22.28 o -1 10 0 1274.41 1344.08 33.10 o 0 10 0 64.88 53.23 12.17 o 2 -11 1 203.82 198.51 31.68 o 3 -11 1 69.83 68.83 21.48 o -1 -10 1 676.12 689.50 30.99 o 0 -10 1 278.33 281.23 15.28 o 1 -10 1 19.21 19.07 6.85 o 2 -10 1 2.04 6.35 6.93 o 3 -10 1 14.41 19.58 8.56 o 4 -10 1 0.43 9.65 8.66 o 5 -10 1 901.68 938.94 63.93 o -2 -9 1 66.89 63.50 7.95 o -1 -9 1 125.51 136.45 7.51 o 0 -9 1 1529.28 1540.68 22.97 o 1 -9 1 29.23 33.80 4.92 o 2 -9 1 286.34 292.69 10.27 o 3 -9 1 1613.17 1642.06 28.00 o 4 -9 1 1091.94 1045.04 20.99 o 5 -9 1 161.74 180.42 9.22 o 6 -9 1 0.30 7.02 7.61 o -3 -8 1 6.60 17.61 5.13 o -2 -8 1 37.21 30.76 4.97 o -1 -8 1 1037.77 1056.34 16.52 o 0 -8 1 473.46 477.48 10.57 o 1 -8 1 3267.35 3204.88 27.80 o 2 -8 1 462.58 477.87 12.89 o 3 -8 1 69.16 74.38 6.53 o 4 -8 1 2403.57 2322.91 31.15 o 5 -8 1 142.35 150.55 8.68 o 6 -8 1 68.47 76.62 10.15 o 7 -8 1 1134.49 1087.60 37.84 o -4 -7 1 4.38 6.17 5.02 o -3 -7 1 14.42 13.25 4.07 o -2 -7 1 269.08 276.73 9.01 o -1 -7 1 4652.47 4635.66 37.12 o 0 -7 1 204.76 211.87 6.25 o 1 -7 1 0.30 3.17 3.15 o 2 -7 1 196.31 187.68 7.78 o 3 -7 1 527.24 525.59 12.40 o 4 -7 1 750.56 746.03 13.81 o 5 -7 1 2369.72 2320.44 31.54 o 6 -7 1 765.68 773.40 32.14 o 7 -7 1 590.85 585.88 17.53 o -5 -6 1 611.87 633.54 15.73 o -4 -6 1 1474.81 1464.84 20.35 o -3 -6 1 1822.05 1780.62 21.04 o -2 -6 1 454.66 437.92 9.83 o -1 -6 1 850.91 804.17 12.86 o 0 -6 1 1296.65 1253.61 14.29 o 1 -6 1 3.56 2.98 2.93 o 2 -6 1 19.34 22.18 2.93 o 3 -6 1 6821.86 6766.55 55.05 o 4 -6 1 495.51 483.19 10.56 o 5 -6 1 189.62 159.47 7.40 o 6 -6 1 106.91 122.70 8.25 o 7 -6 1 43.94 45.79 6.98 o -6 -5 1 2003.85 1966.24 91.89 o -5 -5 1 383.07 368.95 11.52 o -4 -5 1 38.91 38.00 4.69 o -3 -5 1 214.50 234.73 7.26 o -2 -5 1 760.57 784.14 12.19 o -1 -5 1 2381.68 2270.27 19.79 o 0 -5 1 11228.43 10883.72 59.76 o 1 -5 1 3509.51 3474.49 26.21 o 2 -5 1 289.19 269.26 6.87 o 3 -5 1 7427.69 7038.66 45.44 o 4 -5 1 1520.37 1498.45 19.67 o 5 -5 1 339.24 359.69 10.92 o 6 -5 1 215.81 209.99 9.79 o 7 -5 1 745.36 779.46 20.79 o -6 -4 1 1796.06 1685.61 27.15 o -5 -4 1 164.80 164.48 7.84 o -4 -4 1 832.70 812.11 13.94 o -3 -4 1 286.02 278.83 7.63 o -2 -4 1 6389.51 6127.04 39.67 o -1 -4 1 1888.56 1808.31 15.24 o 0 -4 1 0.91 0.03 2.17 o 1 -4 1 883.36 847.00 9.92 o 2 -4 1 89.55 101.64 3.77 o 3 -4 1 227.64 224.17 5.54 o 4 -4 1 7405.98 7063.74 46.44 o 5 -4 1 400.89 393.76 8.77 o 6 -4 1 33.44 29.24 5.65 o 7 -4 1 6364.97 6233.36 72.85 o 8 -4 1 196.98 176.41 23.83 o -7 -3 1 1621.87 1642.12 57.88 o -6 -3 1 128.79 127.37 8.44 o -5 -3 1 457.86 440.45 11.71 o -4 -3 1 1450.79 1376.27 18.97 o -3 -3 1 2.31 5.72 3.21 o -2 -3 1 6194.84 6043.17 34.04 o -1 -3 1 24.83 36.76 3.29 o 0 -3 1 649.73 698.68 6.06 o 1 -3 1 272.94 194.40 3.88 o 2 -3 1 1152.37 875.55 11.25 o 3 -3 1 907.76 889.41 11.56 o 4 -3 1 11.35 13.69 2.67 o 5 -3 1 2552.03 2536.44 26.09 o 6 -3 1 18.81 18.67 6.24 o 7 -3 1 285.89 263.74 13.64 o 8 -3 1 453.32 444.90 32.10 o -7 -2 1 95.61 92.43 9.24 o -6 -2 1 1440.07 1439.36 22.31 o -5 -2 1 732.42 680.63 12.27 o -4 -2 1 555.58 502.35 9.04 o -3 -2 1 10102.80 9767.67 59.41 o -2 -2 1 1552.37 1471.78 12.24 o -1 -2 1 4.38 11.63 1.82 o 0 -2 1 2607.11 2601.44 11.63 o 1 -2 1 367.39 347.79 4.49 o 2 -2 1 3527.02 3137.62 23.18 o 3 -2 1 132.93 113.52 3.43 o 4 -2 1 28.33 29.91 2.73 o 5 -2 1 1357.19 1275.08 15.71 o 6 -2 1 242.88 228.75 8.98 o 7 -2 1 34.61 36.53 6.76 o 8 -2 1 2.21 -3.13 12.29 o -7 -1 1 100.07 123.11 8.84 o -6 -1 1 2350.55 2182.16 28.36 o -5 -1 1 2.24 -3.34 3.34 o -4 -1 1 243.33 255.39 6.28 o -3 -1 1 422.76 430.04 7.33 o -2 -1 1 5516.62 5316.30 67.37 o -1 -1 1 486.50 501.03 7.62 o 0 -1 1 470.74 421.75 3.25 o 1 -1 1 5901.98 5936.60 24.62 o 2 -1 1 2137.48 2138.69 16.10 o 3 -1 1 365.95 351.24 6.03 o 4 -1 1 175.58 193.24 5.71 o 5 -1 1 432.11 427.72 9.82 o 6 -1 1 2634.28 2543.59 30.69 o 7 -1 1 146.96 142.93 8.35 o -8 0 1 3311.79 3226.68 87.78 o -7 0 1 45.67 52.59 6.07 o -6 0 1 7.81 10.82 4.34 o -5 0 1 455.39 434.06 9.22 o -4 0 1 618.72 633.52 9.97 o -3 0 1 68.70 106.97 4.33 o -2 0 1 14038.57 19037.02 186.57 o -1 0 1 35.85 44.35 1.48 o 0 0 1 0.20 4.97 1.04 o 1 0 1 555.69 542.14 4.02 o 2 0 1 4282.80 4147.64 22.33 o 3 0 1 298.50 333.59 5.30 o 4 0 1 257.93 242.68 5.95 o 5 0 1 642.97 631.11 12.19 o 6 0 1 456.43 462.07 13.11 o 7 0 1 501.56 492.02 14.35 o -8 1 1 0.13 1.63 6.23 o -7 1 1 1988.18 1930.77 28.10 o -6 1 1 517.05 527.96 11.28 o -5 1 1 1001.01 990.30 13.52 o -4 1 1 27962.25 27329.78 277.52 o -3 1 1 10.69 12.16 1.70 o -2 1 1 202.65 241.10 5.37 o -1 1 1 2914.60 2801.62 14.42 o 0 1 1 571.96 594.17 3.67 o 1 1 1 2797.17 2600.39 12.56 o 2 1 1 1006.38 871.52 8.03 o 3 1 1 54.15 65.47 3.40 o 4 1 1 471.88 468.48 8.78 o 5 1 1 736.48 735.76 13.91 o 6 1 1 350.21 364.14 11.68 o 7 1 1 95.25 87.65 8.66 o -8 2 1 8.23 8.73 7.05 o -7 2 1 192.51 184.36 9.76 o -6 2 1 977.55 949.99 15.21 o -5 2 1 672.98 646.67 11.12 o -4 2 1 202.93 209.70 5.13 o -3 2 1 6987.70 7115.65 62.05 o -2 2 1 2553.29 2539.80 16.24 o -1 2 1 1405.00 1316.35 6.19 o 0 2 1 41526.50 37734.22 132.71 o 1 2 1 47.19 19.37 2.00 o 2 2 1 887.61 886.43 9.65 o 3 2 1 6548.17 6178.84 40.12 o 4 2 1 187.25 197.33 6.92 o 5 2 1 377.04 383.58 13.93 o 6 2 1 146.98 130.14 8.49 o -8 3 1 9.93 23.55 7.30 o -7 3 1 21.77 32.43 6.30 o -6 3 1 1064.93 1079.56 17.87 o -5 3 1 272.94 256.29 5.83 o -4 3 1 892.57 876.28 9.25 o -3 3 1 591.64 619.68 7.02 o -2 3 1 103.95 136.88 2.41 o -1 3 1 164.50 170.41 2.74 o 0 3 1 6581.59 6793.19 30.95 o 1 3 1 683.45 632.46 8.81 o 2 3 1 665.44 673.50 9.68 o 3 3 1 894.42 827.86 12.78 o 4 3 1 2824.72 2789.97 27.88 o 5 3 1 318.64 314.15 11.50 o 6 3 1 77.72 81.35 7.85 o -8 4 1 326.71 350.82 16.08 o -7 4 1 44.32 53.18 6.82 o -6 4 1 824.99 803.25 16.03 o -5 4 1 314.56 341.86 8.62 o -4 4 1 824.59 781.69 11.11 o -3 4 1 669.13 658.75 8.09 o -2 4 1 6532.59 6408.02 31.87 o -1 4 1 72.04 62.33 2.69 o 0 4 1 612.47 627.93 7.05 o 1 4 1 1879.75 1794.70 17.48 o 2 4 1 4.87 13.74 3.42 o 3 4 1 256.30 257.70 8.30 o 4 4 1 2311.27 2207.07 32.16 o 5 4 1 10.47 8.49 5.52 o 6 4 1 21.72 15.90 14.37 o -8 5 1 65.82 80.18 9.29 o -7 5 1 807.59 801.11 20.24 o -6 5 1 1699.10 1637.36 25.40 o -5 5 1 51.73 59.12 5.45 o -4 5 1 1301.07 1236.92 13.91 o -3 5 1 21.33 22.76 2.45 o -2 5 1 349.51 329.61 6.03 o -1 5 1 4920.72 4512.94 27.98 o 0 5 1 958.05 985.04 10.18 o 1 5 1 1659.42 1627.99 17.10 o 2 5 1 4630.63 4507.42 36.74 o 3 5 1 381.43 359.48 9.40 o 4 5 1 107.71 109.11 7.12 o 5 5 1 888.32 885.00 20.67 o -8 6 1 78.36 92.18 11.99 o -7 6 1 82.74 85.39 7.90 o -6 6 1 1781.37 1678.90 26.02 o -5 6 1 414.34 420.04 12.69 o -4 6 1 247.91 258.18 8.12 o -3 6 1 193.86 227.55 6.58 o -2 6 1 1081.28 1069.36 12.05 o -1 6 1 24.78 28.35 2.78 o 0 6 1 815.05 874.74 10.72 o 1 6 1 185.49 193.30 6.58 o 2 6 1 52.91 56.69 4.97 o 3 6 1 4418.14 4350.39 40.40 o 4 6 1 24.51 42.70 6.71 o -8 7 1 482.43 412.87 23.75 o -7 7 1 31.10 31.96 6.14 o -6 7 1 123.08 131.78 8.01 o -5 7 1 486.43 512.27 12.54 o -4 7 1 192.15 185.58 7.79 o -3 7 1 113.64 107.31 6.44 o -2 7 1 364.46 409.88 8.06 o -1 7 1 74.40 76.64 4.57 o 0 7 1 165.33 166.82 6.99 o 1 7 1 0.77 5.05 3.90 o 2 7 1 219.20 235.19 9.24 o 3 7 1 0.45 6.45 4.61 o -7 8 1 1226.45 1197.98 73.52 o -6 8 1 524.81 526.13 23.06 o -5 8 1 1415.74 1429.08 28.54 o -4 8 1 622.71 613.68 16.83 o -3 8 1 1009.54 1023.20 33.50 o -2 8 1 610.65 602.28 14.48 o -1 8 1 328.69 320.88 10.31 o 0 8 1 43.06 48.68 6.43 o 1 8 1 4.88 10.05 7.86 o 2 8 1 298.90 312.45 15.24 o -6 9 1 925.36 925.49 44.65 o -5 9 1 3.68 10.51 7.41 o -4 9 1 26.33 42.66 9.26 o -3 9 1 772.55 774.42 23.02 o -2 9 1 228.75 242.52 12.77 o -1 9 1 2617.04 2699.48 46.90 o 0 9 1 336.21 358.03 14.28 o 1 9 1 415.81 389.30 22.65 o -5 10 1 87.00 104.16 17.43 o -4 10 1 91.80 100.38 31.89 o -3 10 1 2620.37 2558.59 207.67 o -2 10 1 206.09 209.57 18.25 o -1 10 1 67.40 83.03 15.79 o 2 -11 2 120.34 143.89 34.10 o -1 -10 2 290.41 277.64 14.09 o 0 -10 2 84.94 99.11 9.57 o 1 -10 2 1659.71 1696.85 26.81 o 2 -10 2 390.06 390.13 12.85 o 3 -10 2 296.80 299.18 13.09 o 4 -10 2 1766.26 1750.94 31.99 o 5 -10 2 284.69 280.88 16.97 o -3 -9 2 9.74 19.44 8.48 o -2 -9 2 493.22 506.75 13.61 o -1 -9 2 4.80 8.86 4.55 o 0 -9 2 9.56 9.23 4.40 o 1 -9 2 3007.03 2981.39 31.11 o 2 -9 2 204.57 221.31 9.12 o 3 -9 2 144.20 160.50 9.68 o 4 -9 2 2.27 3.55 5.49 o 5 -9 2 61.75 68.27 7.27 o 6 -9 2 390.33 398.20 18.33 o -4 -8 2 332.45 336.31 14.93 o -3 -8 2 45.36 44.26 5.26 o -2 -8 2 655.39 671.01 13.86 o -1 -8 2 999.11 1038.31 16.26 o 0 -8 2 146.85 154.18 6.16 o 1 -8 2 562.23 574.66 11.64 o 2 -8 2 228.94 234.31 8.85 o 3 -8 2 1118.70 1059.08 19.44 o 4 -8 2 40.09 36.73 5.28 o 5 -8 2 1579.93 1549.86 26.70 o 6 -8 2 10.66 7.48 6.48 o -5 -7 2 323.14 290.42 21.40 o -4 -7 2 0.34 3.53 4.62 o -3 -7 2 3502.26 3457.61 33.72 o -2 -7 2 612.98 610.41 12.30 o -1 -7 2 224.17 218.50 7.19 o 0 -7 2 2687.13 2754.74 24.43 o 1 -7 2 70.80 79.71 4.78 o 2 -7 2 1215.15 1219.41 18.26 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