#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/48/2214889.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_2214889_Fobs loop_ _publ_author_name 'Boudraa, Mhamed' 'Merazig, Hocine' 'Bouacida, Sofiane' 'Benard-Rocherulle, Patricia' 'Roisnel, Thierry' _publ_section_title ; The solid solution Co~4.32~Mn~2.68~(HPO~4~)~4~(PO~4~)~2~ ; _journal_coeditor_code WM2131 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first i168 _journal_page_last i169 _journal_volume 63 _journal_year 2007 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 104.428 _cell_angle_beta 109.180 _cell_angle_gamma 101.389 _cell_length_a 6.5119 _cell_length_b 7.9623 _cell_length_c 9.5799 _exptl_crystal_F_000 492.00 _reflns_d_resolution_high 0.5488 _[local]_cod_data_source_file wm2131Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' b1b2 in P -1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 213.76 _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 1385.01 1455.98 35.52 o 2 0 0 109.75 128.31 4.54 o 3 0 0 4859.01 5007.58 58.53 o 4 0 0 504.67 510.94 15.32 o 5 0 0 266.71 271.17 6.94 o 6 0 0 2161.25 2126.77 33.06 o 7 0 0 0.29 2.34 5.87 o 8 0 0 83.19 104.04 9.08 o 9 0 0 391.82 342.32 30.53 o 10 0 0 223.01 249.41 36.10 o -10 1 0 229.41 231.91 35.35 o -9 1 0 527.62 586.05 23.40 o -8 1 0 75.81 78.86 11.24 o -7 1 0 23.96 23.20 5.79 o -6 1 0 745.76 777.37 21.63 o -5 1 0 184.75 162.89 4.98 o -4 1 0 109.53 120.47 4.77 o -3 1 0 611.56 639.77 9.02 o -2 1 0 12398.18 12550.82 143.93 o -1 1 0 239.84 220.73 6.85 o 0 1 0 1043.79 1104.28 18.67 o 1 1 0 1709.30 1803.03 44.40 o 2 1 0 56.36 53.18 4.64 o 3 1 0 121.90 124.52 4.43 o 4 1 0 21160.82 21210.08 243.04 o 5 1 0 662.91 707.49 13.79 o 6 1 0 46.12 45.10 5.78 o 7 1 0 1290.14 1304.84 46.57 o 8 1 0 182.88 189.10 13.47 o 9 1 0 267.20 296.70 17.82 o -10 2 0 1112.84 1113.88 55.18 o -9 2 0 69.14 70.98 14.31 o -8 2 0 28.99 25.29 9.90 o -7 2 0 32.67 28.54 7.43 o -6 2 0 2138.59 2155.27 27.87 o -5 2 0 2009.82 2075.65 26.44 o -4 2 0 310.47 294.52 6.49 o -3 2 0 394.68 371.17 5.94 o -2 2 0 6352.49 6290.03 72.79 o -1 2 0 69.73 69.10 1.86 o 0 2 0 1171.25 1203.62 14.94 o 1 2 0 85.72 81.21 4.07 o 2 2 0 3300.58 3445.54 40.68 o 3 2 0 151.63 154.15 4.80 o 4 2 0 1242.99 1301.63 17.83 o 5 2 0 168.09 173.37 6.82 o 6 2 0 3.25 -3.09 6.84 o 7 2 0 144.14 156.21 31.79 o 8 2 0 1460.39 1499.07 75.62 o 9 2 0 143.12 148.94 17.37 o -10 3 0 691.53 681.29 37.38 o -9 3 0 840.49 845.27 27.75 o -8 3 0 4.07 -2.32 9.41 o -7 3 0 2.05 5.13 5.68 o -6 3 0 2825.53 2756.47 41.56 o -5 3 0 2.94 7.30 3.62 o -4 3 0 2425.92 2360.22 34.62 o -3 3 0 87.13 92.22 3.94 o -2 3 0 1970.04 2011.86 21.90 o -1 3 0 3605.53 3408.69 36.06 o 0 3 0 6599.54 7016.61 73.92 o 1 3 0 858.75 839.23 22.23 o 2 3 0 5995.08 5942.93 115.93 o 3 3 0 1.89 1.59 2.58 o 4 3 0 1.32 8.38 4.21 o 5 3 0 10.15 14.70 6.75 o 6 3 0 0.70 2.93 7.64 o 7 3 0 13.89 18.37 10.07 o 8 3 0 395.28 373.75 19.20 o 9 3 0 168.59 153.14 22.62 o -10 4 0 139.70 127.02 22.80 o -9 4 0 756.02 734.13 33.89 o -8 4 0 3.90 7.16 11.71 o -7 4 0 181.48 192.42 9.89 o -6 4 0 6189.79 6112.85 102.59 o -5 4 0 514.20 542.40 20.96 o -4 4 0 714.63 699.49 11.95 o -3 4 0 16.15 20.70 1.90 o -2 4 0 3834.85 3804.40 51.52 o -1 4 0 801.87 875.80 15.62 o 0 4 0 5060.27 5171.17 55.43 o 1 4 0 144.69 148.16 6.14 o 2 4 0 743.27 752.43 22.28 o 3 4 0 4823.57 4817.10 86.74 o 4 4 0 2534.14 2439.73 39.56 o 5 4 0 364.39 375.35 14.75 o 6 4 0 2342.49 2321.35 47.60 o 7 4 0 471.64 443.60 29.12 o 8 4 0 3.40 0.30 14.43 o 9 4 0 3.39 -13.30 22.53 o -10 5 0 60.96 61.55 21.38 o -9 5 0 88.58 85.36 17.85 o -8 5 0 2035.88 1865.33 56.33 o -7 5 0 16.44 16.86 7.91 o -6 5 0 64.99 65.64 6.94 o -5 5 0 858.91 866.69 19.48 o -4 5 0 320.71 317.73 5.67 o -3 5 0 360.39 340.29 6.43 o -2 5 0 8394.80 8472.44 88.69 o -1 5 0 212.37 228.42 4.76 o 0 5 0 1315.20 1308.10 45.73 o 1 5 0 115.23 117.66 5.27 o 2 5 0 4274.84 4027.64 57.15 o 3 5 0 51.98 53.00 5.54 o 4 5 0 665.79 667.41 15.51 o 5 5 0 54.93 62.11 9.73 o 6 5 0 39.07 37.81 11.19 o 7 5 0 1039.61 1078.11 31.86 o 8 5 0 87.57 77.85 21.65 o -10 6 0 348.83 329.91 28.32 o -9 6 0 3.03 -4.02 14.05 o -8 6 0 276.09 273.66 19.35 o -7 6 0 2839.59 2702.58 72.94 o -6 6 0 615.70 621.36 17.66 o -5 6 0 1266.13 1244.36 21.61 o -4 6 0 4715.69 4729.92 51.07 o -3 6 0 3367.27 3321.90 42.48 o -2 6 0 221.32 233.10 5.28 o -1 6 0 168.02 178.06 6.46 o 0 6 0 9.53 6.49 4.02 o 1 6 0 1298.80 1234.78 21.02 o 2 6 0 3550.88 3633.40 52.94 o 3 6 0 42.15 31.29 6.09 o 4 6 0 258.83 265.53 17.13 o 5 6 0 178.39 130.34 16.57 o 6 6 0 271.25 282.99 18.36 o 7 6 0 101.28 127.86 22.58 o 8 6 0 108.99 99.59 25.45 o -10 7 0 96.11 55.89 22.58 o -9 7 0 152.49 179.73 21.30 o -8 7 0 191.90 180.90 13.87 o -7 7 0 1474.50 1450.98 33.12 o -6 7 0 994.06 959.55 28.78 o -5 7 0 92.69 107.07 15.17 o -4 7 0 54.20 51.64 4.59 o -3 7 0 1421.85 1455.68 23.22 o -2 7 0 1109.50 1069.69 19.85 o -1 7 0 1596.58 1622.39 22.81 o 0 7 0 1339.63 1370.19 43.87 o 1 7 0 3013.59 2903.73 43.62 o 2 7 0 569.49 542.72 13.77 o 3 7 0 60.75 64.41 10.71 o 4 7 0 252.26 255.16 11.93 o 5 7 0 252.38 239.82 22.93 o 6 7 0 694.37 689.42 36.01 o 7 7 0 9.29 8.35 22.18 o -9 8 0 1172.98 1085.42 44.18 o -8 8 0 159.80 179.25 14.81 o -7 8 0 42.14 39.45 10.13 o -6 8 0 36.88 32.79 8.38 o -5 8 0 304.40 309.16 9.23 o -4 8 0 21.64 30.61 4.95 o -3 8 0 4185.31 4216.63 60.23 o -2 8 0 1748.93 1722.96 24.03 o -1 8 0 56.78 65.93 7.05 o 0 8 0 999.07 1014.23 32.40 o 1 8 0 14.42 25.43 6.43 o 2 8 0 203.63 213.74 10.34 o 3 8 0 496.29 511.85 16.17 o 4 8 0 143.55 144.12 12.17 o 5 8 0 441.64 484.77 30.93 o -9 9 0 0.77 -4.42 19.26 o -8 9 0 518.43 505.40 28.98 o -7 9 0 40.71 56.40 11.56 o -6 9 0 88.58 89.53 10.86 o -5 9 0 1558.29 1572.19 26.48 o -4 9 0 1035.54 1061.91 21.82 o -3 9 0 444.42 474.86 12.90 o -2 9 0 21.96 28.86 6.22 o -1 9 0 370.17 397.96 14.98 o 0 9 0 8.23 11.09 6.76 o 1 9 0 2163.24 2118.90 45.27 o 2 9 0 398.05 397.01 14.38 o 3 9 0 52.30 33.70 10.83 o 4 9 0 761.57 755.62 34.44 o 5 9 0 1.68 18.25 24.70 o 6 9 0 30.01 36.63 28.94 o -9 10 0 84.16 93.75 23.59 o -8 10 0 169.78 192.37 22.62 o -7 10 0 601.68 524.27 29.07 o -6 10 0 100.05 106.74 12.58 o -5 10 0 18.93 24.87 7.21 o -4 10 0 730.74 721.38 20.32 o -3 10 0 5.52 -3.84 6.40 o -2 10 0 20.45 18.58 10.01 o -1 10 0 1331.82 1416.94 50.28 o 0 10 0 6.12 2.21 8.87 o 1 10 0 115.15 125.38 11.31 o 2 10 0 127.68 125.07 13.07 o 3 10 0 240.23 241.97 21.39 o 4 10 0 106.52 127.69 27.35 o 5 10 0 581.92 621.60 40.91 o -8 11 0 51.34 57.70 21.78 o -7 11 0 22.17 34.29 20.24 o -6 11 0 62.46 62.26 14.69 o -5 11 0 120.65 114.74 10.16 o -4 11 0 0.83 4.27 8.36 o -3 11 0 650.97 633.34 20.95 o -2 11 0 55.69 64.73 10.83 o -1 11 0 9.33 0.78 10.47 o 0 11 0 521.50 501.70 33.05 o 1 11 0 186.96 184.01 17.06 o 2 11 0 16.03 34.24 21.56 o 3 11 0 658.26 652.82 28.18 o -5 12 0 442.11 496.18 21.00 o -4 12 0 8.93 15.42 14.54 o -3 12 0 10.46 16.41 11.80 o -2 12 0 93.69 119.03 18.38 o -1 12 0 144.70 164.23 20.63 o 0 12 0 207.26 226.30 25.23 o 1 12 0 424.42 511.98 34.51 o 2 12 0 4.14 -2.56 27.00 o -5 13 0 1093.45 1132.30 41.35 o -4 13 0 7.22 -3.49 17.23 o -3 13 0 392.31 351.78 25.14 o -2 13 0 443.43 417.17 27.97 o -1 13 0 176.78 158.88 23.55 o 0 13 0 164.34 176.51 26.73 o -4 14 0 54.92 51.69 22.84 o -3 14 0 29.10 -2.47 20.77 o 2 -14 1 6.22 4.37 21.21 o 3 -14 1 14.75 -8.70 19.22 o 4 -14 1 93.14 80.68 21.47 o -1 -13 1 3.42 0.13 25.71 o 0 -13 1 1.20 -2.08 22.27 o 1 -13 1 13.78 14.18 18.64 o 2 -13 1 6.92 24.26 18.03 o 3 -13 1 977.58 938.25 38.17 o 4 -13 1 9.30 7.73 16.70 o 5 -13 1 76.74 82.76 16.16 o -3 -12 1 169.23 161.71 33.53 o -2 -12 1 474.54 506.33 34.90 o -1 -12 1 162.94 208.23 24.83 o 0 -12 1 12.03 9.32 18.78 o 1 -12 1 1941.55 2020.50 61.94 o 2 -12 1 267.92 238.06 23.44 o 3 -12 1 277.26 281.81 34.11 o 4 -12 1 186.89 197.52 12.79 o 5 -12 1 91.01 75.39 13.32 o 6 -12 1 33.45 33.09 25.67 o -4 -11 1 31.40 38.79 28.19 o -3 -11 1 152.40 127.33 18.57 o -2 -11 1 3.55 6.00 14.69 o -1 -11 1 12.90 22.27 12.79 o 0 -11 1 24.18 23.09 11.04 o 1 -11 1 1437.67 1389.67 33.89 o 2 -11 1 103.90 96.89 10.88 o 3 -11 1 710.41 705.59 26.07 o 4 -11 1 0.50 -0.17 7.89 o 5 -11 1 1357.43 1384.30 31.94 o 6 -11 1 958.67 969.67 29.01 o 7 -11 1 478.20 449.16 29.16 o 8 -11 1 687.09 742.70 38.70 o -5 -10 1 148.66 172.49 29.78 o -4 -10 1 148.66 144.24 18.37 o -3 -10 1 5.37 -2.24 11.22 o -2 -10 1 146.52 137.94 15.48 o -1 -10 1 1211.91 1192.54 24.90 o 0 -10 1 1.07 -8.68 8.68 o 1 -10 1 25.03 30.18 8.65 o 2 -10 1 15.68 22.75 9.56 o 3 -10 1 15.41 13.45 6.45 o 4 -10 1 29.36 22.13 10.18 o 5 -10 1 1638.22 1663.76 28.51 o 6 -10 1 29.76 13.35 11.62 o 7 -10 1 204.74 205.25 16.32 o 8 -10 1 9.76 10.91 19.35 o -5 -9 1 3.73 -1.50 20.54 o -4 -9 1 13.94 -3.30 13.21 o -3 -9 1 1663.84 1563.80 30.22 o -2 -9 1 41.15 42.19 8.34 o -1 -9 1 41.40 56.61 10.56 o 0 -9 1 1428.96 1381.88 25.24 o 1 -9 1 0.48 1.36 6.25 o 2 -9 1 363.88 365.86 11.48 o 3 -9 1 1311.07 1323.69 25.53 o 4 -9 1 453.20 424.23 13.19 o 5 -9 1 0.36 -0.20 5.55 o 6 -9 1 128.20 123.49 11.49 o 7 -9 1 255.34 244.87 15.22 o 8 -9 1 6.37 8.12 13.16 o 9 -9 1 823.40 881.43 41.88 o -7 -8 1 3.04 3.45 25.89 o -6 -8 1 399.47 354.74 28.98 o -5 -8 1 1239.57 1271.78 48.34 o -4 -8 1 23.40 30.46 9.77 o -3 -8 1 378.84 405.95 13.48 o -2 -8 1 132.46 122.98 8.38 o -1 -8 1 114.03 115.74 10.51 o 0 -8 1 259.95 269.92 16.91 o 1 -8 1 3506.78 3426.37 44.26 o 2 -8 1 278.65 280.93 9.76 o 3 -8 1 281.59 286.26 7.80 o 4 -8 1 2102.44 2059.80 27.71 o 5 -8 1 17.24 17.82 4.90 o 6 -8 1 13.18 12.38 9.37 o 7 -8 1 439.09 417.22 23.77 o 8 -8 1 142.68 148.34 14.67 o 9 -8 1 79.72 62.43 20.41 o -7 -7 1 161.64 157.96 19.41 o -6 -7 1 38.49 35.48 17.85 o -5 -7 1 110.30 111.52 17.45 o -4 -7 1 366.44 357.34 12.47 o -3 -7 1 100.74 101.65 8.03 o -2 -7 1 314.34 308.01 13.17 o -1 -7 1 4423.85 4262.91 60.99 o 0 -7 1 149.97 149.72 12.03 o 1 -7 1 118.77 131.66 4.33 o 2 -7 1 28.12 22.53 3.40 o 3 -7 1 376.31 379.72 8.01 o 4 -7 1 643.82 661.30 11.24 o 5 -7 1 4197.73 4216.23 119.14 o 6 -7 1 612.19 613.05 18.61 o 7 -7 1 880.48 875.14 31.52 o 8 -7 1 486.96 425.21 23.70 o 9 -7 1 9.05 8.49 13.74 o -8 -6 1 118.51 128.17 24.21 o -7 -6 1 1.96 -3.37 14.22 o -6 -6 1 172.03 197.27 20.28 o -5 -6 1 1300.16 1361.56 44.45 o -4 -6 1 1686.63 1689.02 29.00 o -3 -6 1 488.10 478.12 12.42 o -2 -6 1 441.98 464.63 18.92 o -1 -6 1 959.15 935.89 26.33 o 0 -6 1 17.63 9.91 3.43 o 1 -6 1 66.61 70.50 4.11 o 2 -6 1 9.70 21.57 2.71 o 3 -6 1 7036.07 7045.47 83.98 o 4 -6 1 179.36 186.16 5.93 o 5 -6 1 233.60 220.92 6.67 o 6 -6 1 34.87 37.60 9.72 o 7 -6 1 20.98 10.43 10.07 o 8 -6 1 9.69 19.97 13.78 o 10 -6 1 233.72 272.52 28.94 o -9 -5 1 250.32 187.29 26.95 o -8 -5 1 43.41 47.07 15.88 o -7 -5 1 95.87 95.87 13.19 o -6 -5 1 2508.86 2424.05 52.31 o -5 -5 1 561.98 615.80 19.02 o -4 -5 1 301.91 298.00 9.87 o -3 -5 1 142.81 153.92 6.55 o -2 -5 1 62.39 67.78 7.48 o -1 -5 1 6838.62 6506.11 77.35 o 0 -5 1 13698.03 13525.14 140.63 o 1 -5 1 2321.83 2389.93 26.49 o 2 -5 1 170.39 163.97 4.54 o 3 -5 1 9250.20 9300.52 109.52 o 4 -5 1 1133.53 1128.39 17.35 o 5 -5 1 11.59 5.57 6.67 o 6 -5 1 141.41 131.49 11.53 o 7 -5 1 449.53 407.76 21.83 o 8 -5 1 121.09 108.16 16.35 o 9 -5 1 60.83 60.26 18.25 o 10 -5 1 6.64 21.34 22.31 o -9 -4 1 123.61 105.37 19.06 o -8 -4 1 296.56 303.64 33.60 o -7 -4 1 58.30 58.95 11.74 o -6 -4 1 1805.23 1802.05 38.84 o -5 -4 1 358.45 376.48 19.15 o -4 -4 1 389.64 379.43 12.44 o -3 -4 1 260.32 253.37 12.88 o -2 -4 1 10457.91 10096.25 135.51 o -1 -4 1 2271.82 2206.07 27.58 o 0 -4 1 633.99 685.17 9.67 o 1 -4 1 1535.89 1491.47 18.94 o 2 -4 1 23.13 23.33 2.06 o 3 -4 1 1071.06 1060.02 16.09 o 4 -4 1 9998.18 9799.79 129.07 o 5 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