#------------------------------------------------------------------------------ #$Date: 2016-04-02 20:34:04 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180767 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/00/88/2008824.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_2008824_Fobs loop_ _publ_author_name 'Naumov, D. Yu.' 'Virovets, A. V.' 'Korenev, S. V.' 'Gubanov, A. I.' _publ_section_title ; Silver perrhenate, AgReO~4~ ; _journal_issue 8 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first IUC9900097 _journal_volume 55 _journal_year 1999 _space_group_IT_number 88 _symmetry_space_group_name_Hall '-I 4ad' _symmetry_space_group_name_H-M 'I 41/a :2' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 5.3724 _cell_length_b 5.3724 _cell_length_c 11.7930 _exptl_crystal_F_000 616.00 _reflns_d_resolution_high 0.5536 _cod_data_source_file qa0115sup2.hkl _cod_data_source_block agreo4 #BEGIN Tags that were not found in dictionaries: _shelx_title 'AGREO4 in I4(1)/a FACE-abs STOE Febr.1999' _shelx_refln_list_code 4 _shelx_f_calc_maximum 415.09 _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, z+1/2' '-y+3/4, x+1/4, z+1/4' 'y+3/4, -x+3/4, z+3/4' 'x+1/2, y+1/2, z+1/2' '-x+1, -y+1/2, z+1' '-y+5/4, x+3/4, z+3/4' 'y+5/4, -x+5/4, z+5/4' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'y-3/4, -x-1/4, -z-1/4' '-y-3/4, x-3/4, -z-3/4' '-x+1/2, -y+1/2, -z+1/2' 'x, y+1/2, -z' 'y-1/4, -x+1/4, -z+1/4' '-y-1/4, x-1/4, -z-1/4' 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 2 0 118712.45 139582.58 24629.53 o 2 2 0 119607.49 113453.86 2872.55 o -2 4 0 73140.62 76324.88 13782.94 o 0 4 0 72978.30 77714.20 10387.86 o 2 4 0 65248.66 62254.61 3840.10 o 4 4 0 29790.66 29987.40 3487.57 o -4 6 0 22203.26 24721.06 4359.50 o -2 6 0 24616.96 28667.68 7769.43 o 0 6 0 30407.87 31999.96 3299.53 o 2 6 0 30366.98 30942.77 3131.02 o 4 6 0 19708.59 20160.25 1116.86 o 6 6 0 9997.17 10823.63 1344.18 o -4 8 0 8166.01 9435.07 1598.21 o -2 8 0 11673.37 11837.87 1135.42 o 0 8 0 15200.48 15597.83 1478.12 o 2 8 0 9532.58 9811.73 413.96 o 4 8 0 8759.07 9157.32 567.94 o 0 1 1 8796.70 7716.11 194.86 o -1 2 1 10262.27 9197.78 413.31 o 1 2 1 946.28 890.11 45.86 o -2 3 1 8970.68 8293.39 367.13 o 0 3 1 2776.53 2562.11 128.46 o 2 3 1 2496.43 2411.41 31.92 o -3 4 1 3953.50 4039.03 170.94 o -1 4 1 3908.05 3832.07 283.17 o 1 4 1 4346.50 4212.28 359.30 o 3 4 1 3192.71 3189.38 51.98 o -4 5 1 1904.70 2117.67 92.34 o -2 5 1 2041.42 2142.07 125.44 o 0 5 1 4064.05 3929.72 235.71 o 2 5 1 4410.99 4534.58 184.43 o 4 5 1 1560.91 1617.67 35.82 o -5 6 1 1291.81 1464.92 75.82 o -3 6 1 2740.34 2991.76 229.26 o -1 6 1 1491.47 1507.20 61.73 o 1 6 1 3509.15 3583.75 194.72 o 3 6 1 1571.84 1605.86 36.98 o 5 6 1 1885.82 1953.26 72.57 o -6 7 1 634.85 675.62 36.62 o -4 7 1 1709.03 1929.40 124.72 o -2 7 1 2010.39 2197.04 122.26 o 0 7 1 1561.08 1545.41 86.58 o 2 7 1 1305.98 1329.88 35.20 o 4 7 1 1761.77 1762.86 39.86 o 6 7 1 935.89 979.89 52.15 o -5 8 1 908.48 964.88 64.86 o -3 8 1 920.69 949.71 49.36 o -1 8 1 1626.81 1437.61 34.77 o 1 8 1 1217.98 1239.30 45.82 o 3 8 1 1031.64 1093.03 32.88 o 5 8 1 874.81 861.38 54.26 o -2 9 1 741.79 703.91 22.59 o 0 9 1 1219.81 1181.86 51.34 o 2 9 1 923.88 953.68 29.67 o 1 1 2 172303.58 208435.80 4616.70 o 0 2 2 1017.46 1009.99 31.63 o 2 2 2 183.08 209.61 13.87 o -1 3 2 106024.36 115240.07 11885.85 o 1 3 2 83749.35 75241.09 1766.30 o 3 3 2 67013.23 67079.45 3153.75 o -2 4 2 54.52 55.34 8.34 o 0 4 2 1101.32 1091.92 75.63 o 2 4 2 547.02 540.95 19.68 o 4 4 2 3.85 11.49 11.92 o -3 5 2 33587.05 36192.86 3772.38 o -1 5 2 42121.70 44777.18 4718.23 o 1 5 2 51042.83 49861.80 3282.89 o 3 5 2 32427.45 32375.57 539.32 o 5 5 2 19040.16 20167.14 1142.80 o -4 6 2 1.53 15.62 13.74 o -2 6 2 1.61 -8.94 10.05 o 0 6 2 82.29 75.39 7.36 o 2 6 2 39.31 32.42 9.10 o 4 6 2 28.02 28.53 9.18 o 6 6 2 34.14 57.55 14.08 o -5 7 2 9465.81 10575.92 852.34 o -3 7 2 16195.31 18525.74 2125.93 o -1 7 2 19306.55 19717.89 1586.08 o 1 7 2 19040.44 19242.46 1221.82 o 3 7 2 14829.02 15525.56 373.48 o 5 7 2 10430.17 10439.81 512.40 o -4 8 2 27.47 23.79 13.58 o -2 8 2 59.63 76.39 10.13 o 0 8 2 3.34 1.44 7.49 o 2 8 2 0.15 -4.69 26.16 o 4 8 2 29.05 29.55 12.23 o -3 9 2 5519.40 5628.43 212.46 o -1 9 2 8033.66 7654.31 192.16 o 1 9 2 7654.78 8110.15 478.09 o 3 9 2 6226.84 6290.32 146.08 o 0 1 3 8477.33 7503.43 126.59 o -1 2 3 780.34 720.66 18.07 o 1 2 3 6844.56 6378.96 203.10 o -2 3 3 4067.74 3952.14 157.07 o 0 3 3 3526.09 3428.49 107.04 o 2 3 3 7827.26 7435.47 75.78 o -3 4 3 2159.30 2246.53 64.20 o -1 4 3 6001.66 5666.13 260.34 o 1 4 3 4186.38 3973.32 94.62 o 3 4 3 1978.85 1996.53 57.31 o -4 5 3 2377.17 2453.10 108.29 o -2 5 3 3980.55 4182.16 223.16 o 0 5 3 2047.00 2116.73 132.08 o 2 5 3 2802.00 2951.43 128.36 o 4 5 3 2069.85 2166.81 40.61 o -5 6 3 1895.52 2026.51 87.84 o -3 6 3 1711.69 1897.26 96.27 o -1 6 3 2280.71 2230.42 154.68 o 1 6 3 1724.18 1729.81 62.39 o 3 6 3 3086.99 3056.30 63.03 o 5 6 3 1064.53 1090.78 30.70 o -6 7 3 811.32 859.45 61.23 o -4 7 3 1326.02 1443.42 114.64 o -2 7 3 1067.00 1097.07 58.11 o 0 7 3 2616.86 2624.75 143.90 o 2 7 3 1542.68 1646.65 100.93 o 4 7 3 1194.27 1227.39 33.22 o 6 7 3 702.61 738.66 29.67 o -5 8 3 527.11 556.60 43.17 o -3 8 3 1195.33 1285.90 52.05 o -1 8 3 1430.11 1326.64 34.08 o 1 8 3 1263.33 1289.67 41.40 o 3 8 3 872.06 906.73 27.90 o 5 8 3 768.87 775.51 28.79 o -2 9 3 888.79 854.86 37.27 o 0 9 3 790.71 801.22 39.23 o 2 9 3 702.12 726.32 24.86 o 0 0 4 126281.80 134284.61 4760.04 o 1 1 4 2609.08 2675.25 56.99 o 0 2 4 132432.13 131062.04 2952.54 o 2 2 4 92866.18 100192.39 3895.40 o -1 3 4 0.28 -9.49 15.72 o 1 3 4 25.80 31.01 6.78 o 3 3 4 276.59 294.14 11.52 o -2 4 4 47576.15 49845.71 4469.91 o 0 4 4 63151.41 67110.45 4532.38 o 2 4 4 50980.18 52538.69 1451.01 o 4 4 4 36061.33 36524.89 1870.10 o -3 5 4 295.16 277.95 18.54 o -1 5 4 50.25 70.86 8.85 o 1 5 4 5.44 0.27 9.90 o 3 5 4 39.30 43.31 11.93 o 5 5 4 80.70 88.15 9.99 o -4 6 4 15593.45 16530.82 1115.35 o -2 6 4 26508.97 28829.26 2801.29 o 0 6 4 29181.49 30964.84 2606.70 o 2 6 4 23616.18 24054.03 809.44 o 4 6 4 16726.89 16734.86 564.50 o 6 6 4 9437.54 9755.07 475.89 o -5 7 4 2.15 0.17 9.89 o -3 7 4 25.96 40.51 17.47 o -1 7 4 4.74 -11.77 11.77 o 1 7 4 94.28 75.05 11.89 o 3 7 4 22.71 16.44 16.99 o 5 7 4 0.09 -2.11 19.86 o -4 8 4 7436.95 8515.24 820.29 o -2 8 4 10399.76 10560.08 675.45 o 0 8 4 10965.84 11405.40 612.81 o 2 8 4 11523.64 11836.15 476.72 o 4 8 4 7193.63 7145.79 278.47 o -3 9 4 0.15 -14.53 14.53 o -1 9 4 6.85 15.78 8.03 o 1 9 4 45.90 61.04 11.59 o 3 9 4 13.80 2.88 24.91 o 0 1 5 1953.69 1835.01 20.75 o -1 2 5 6737.77 6326.98 231.08 o 1 2 5 7496.64 6742.04 191.84 o -2 3 5 1639.31 1690.23 55.54 o 0 3 5 7061.68 6502.54 120.78 o 2 3 5 2835.54 2860.22 35.89 o -3 4 5 3160.70 3228.58 66.13 o -1 4 5 1996.83 2169.70 60.33 o 1 4 5 2953.88 2891.52 81.85 o 3 4 5 3945.53 3960.56 81.26 o -4 5 5 2120.34 2295.11 54.35 o -2 5 5 2415.68 2655.24 79.88 o 0 5 5 3167.34 3214.33 176.23 o 2 5 5 1717.33 1772.56 46.94 o 4 5 5 2738.09 2777.95 112.08 o -5 6 5 942.57 985.66 29.98 o -3 6 5 1514.42 1586.10 58.03 o -1 6 5 3213.65 3284.75 248.29 o 1 6 5 1930.39 1994.54 99.75 o 3 6 5 1345.06 1351.83 48.74 o 5 6 5 1214.98 1291.61 56.62 o -6 7 5 977.49 1069.38 105.82 o -4 7 5 767.87 867.13 58.74 o -2 7 5 1887.49 1978.75 132.14 o 0 7 5 1306.56 1314.57 77.07 o 2 7 5 1893.53 1911.99 89.15 o 4 7 5 868.00 826.92 25.66 o 6 7 5 825.88 844.17 41.33 o -5 8 5 853.44 896.60 60.69 o -3 8 5 999.47 1063.94 46.47 o -1 8 5 798.07 727.12 23.29 o 1 8 5 1205.64 1236.67 67.09 o 3 8 5 1265.77 1208.16 34.42 o 5 8 5 600.59 610.96 25.89 o -2 9 5 779.50 757.39 23.59 o 0 9 5 683.74 682.59 24.60 o 2 9 5 868.77 848.31 51.78 o 1 1 6 100556.87 104825.60 4750.97 o 0 2 6 0.00 3.52 6.92 o 2 2 6 2.14 -10.99 11.93 o -1 3 6 58217.93 61180.48 2545.03 o 1 3 6 85099.69 81748.60 1357.06 o 3 3 6 43761.77 45902.71 1741.40 o -2 4 6 1.45 -11.52 13.26 o 0 4 6 0.46 -12.31 12.31 o 2 4 6 0.18 -7.13 9.19 o 4 4 6 0.01 -5.76 8.72 o -3 5 6 26155.32 28181.92 1705.63 o -1 5 6 39431.07 43833.16 3684.58 o 1 5 6 27667.41 26224.41 409.75 o 3 5 6 27808.71 28223.46 806.48 o 5 5 6 16560.37 17299.51 861.90 o -4 6 6 0.38 -13.92 16.00 o -2 6 6 0.80 -0.20 10.26 o 0 6 6 1.25 -5.74 13.20 o 2 6 6 0.04 -0.36 22.75 o 4 6 6 0.10 -2.29 12.25 o 6 6 6 0.58 15.34 10.79 o -5 7 6 7765.02 8250.16 527.45 o -3 7 6 10880.24 11735.00 1031.40 o -1 7 6 16192.83 16948.09 1167.15 o 1 7 6 16382.85 15744.00 584.83 o 3 7 6 12955.07 12783.52 349.69 o 5 7 6 6402.80 6495.85 274.15 o -4 8 6 0.37 -12.56 16.45 o -2 8 6 0.28 -9.20 9.20 o 0 8 6 0.56 11.66 8.66 o 2 8 6 0.07 -14.83 14.83 o 4 8 6 0.28 -5.45 9.72 o -1 9 6 5500.85 5322.02 219.84 o 1 9 6 6130.93 5972.72 511.24 o 0 1 7 2169.50 2135.88 44.40 o -1 2 7 5279.37 5098.31 138.42 o 1 2 7 5809.82 5707.51 136.23 o -2 3 7 1488.01 1587.45 26.96 o 0 3 7 5243.15 5132.23 117.01 o 2 3 7 2572.20 2588.30 84.11 o -3 4 7 2627.79 2759.61 106.48 o -1 4 7 1796.32 1796.48 62.66 o 1 4 7 2436.80 2379.88 134.18 o 3 4 7 3452.02 3375.86 42.91 o -4 5 7 1660.74 1704.90 66.39 o -2 5 7 2150.53 2234.25 127.64 o 0 5 7 2814.94 2854.89 134.47 o 2 5 7 1398.52 1427.00 54.83 o 4 5 7 2273.17 2217.41 86.07 o -5 6 7 829.73 864.38 32.32 o -3 6 7 1321.35 1378.56 59.97 o -1 6 7 2683.42 2743.06 160.99 o 1 6 7 1614.47 1560.40 90.74 o 3 6 7 1176.06 1134.78 30.36 o 5 6 7 1022.02 997.18 52.78 o -4 7 7 726.08 780.69 54.43 o -2 7 7 1506.95 1500.62 85.90 o 0 7 7 1069.07 1093.98 65.72 o 2 7 7 1681.79 1643.93 102.75 o 4 7 7 786.65 780.81 37.11 o -3 8 7 845.60 886.89 46.96 o -1 8 7 677.29 607.36 29.61 o 1 8 7 1104.07 1085.71 84.14 o 3 8 7 1022.37 935.23 42.56 o 0 9 7 613.26 581.73 23.53 o 0 0 8 69152.49 63405.42 5534.54 o 1 1 8 717.38 710.64 20.76 o 0 2 8 72990.36 74610.25 3694.94 o 2 2 8 54796.81 58505.26 2769.03 o -1 3 8 1.55 2.26 9.54 o 1 3 8 8.86 2.96 7.91 o 3 3 8 135.13 133.53 9.13 o -2 4 8 32063.51 33784.93 1770.72 o 0 4 8 39954.08 40619.51 1905.53 o 2 4 8 33150.77 33926.71 723.08 o 4 4 8 25029.75 25328.14 1231.56 o -3 5 8 182.76 236.90 10.86 o -1 5 8 36.70 22.48 11.76 o 1 5 8 4.77 7.65 9.62 o 3 5 8 13.51 22.11 6.83 o 5 5 8 41.99 33.11 10.50 o -4 6 8 11093.46 11319.57 670.64 o -2 6 8 18319.70 19324.30 1359.64 o 0 6 8 20461.53 21482.23 1279.80 o 2 6 8 17123.23 17099.99 442.35 o 4 6 8 11636.31 11306.90 504.10 o 6 6 8 7043.47 7136.88 341.21 o -5 7 8 0.45 15.47 8.43 o -3 7 8 18.10 7.93 8.90 o -1 7 8 1.23 23.36 14.35 o 1 7 8 65.60 82.67 9.94 o 3 7 8 23.04 1.93 10.29 o 5 7 8 0.03 14.14 10.87 o -4 8 8 5600.25 5876.78 347.76 o -2 8 8 7711.73 7618.97 317.14 o 0 8 8 7835.54 7692.13 439.91 o 2 8 8 8311.81 7828.55 482.64 o 4 8 8 5379.27 5286.13 202.47 o 0 1 9 4133.76 4020.87 97.10 o -1 2 9 1197.55 1267.29 39.10 o 1 2 9 3690.20 3700.12 97.86 o -2 3 9 2381.22 2370.59 34.15 o 0 3 9 2257.85 2249.04 39.64 o 2 3 9 3854.27 3844.97 103.86 o -3 4 9 1499.95 1406.04 80.38 o -1 4 9 3270.65 3249.60 112.32 o 1 4 9 2267.46 2347.18 120.22 o 3 4 9 1381.32 1404.23 55.15 o -4 5 9 1404.95 1378.48 62.09 o -2 5 9 2366.98 2394.89 116.91 o 0 5 9 1380.18 1389.55 55.32 o 2 5 9 1697.05 1716.79 72.95 o 4 5 9 1228.45 1151.31 48.04 o -5 6 9 1215.50 1171.27 89.84 o -3 6 9 1003.12 982.75 69.45 o -1 6 9 1396.39 1434.39 77.07 o 1 6 9 1167.76 1188.90 59.85 o 3 6 9 1850.57 1853.14 55.08 o 5 6 9 650.55 637.53 53.00 o -4 7 9 881.61 881.50 75.92 o -2 7 9 661.34 634.36 20.65 o 0 7 9 1523.99 1454.99 75.63 o 2 7 9 1046.56 1033.57 46.04 o 4 7 9 745.70 736.32 39.29 o -3 8 9 821.58 791.24 36.50 o -1 8 9 886.07 860.19 27.99 o 1 8 9 788.39 758.21 38.82 o 3 8 9 554.74 540.46 18.87 o 1 1 10 52078.27 54005.03 1165.25 o 0 2 10 117.69 124.40 7.66 o 2 2 10 20.17 29.03 7.01 o -1 3 10 38781.01 40933.75 949.70 o 1 3 10 33257.02 33444.67 975.00 o 3 3 10 28863.70 30048.60 872.71 o -2 4 10 20.93 43.02 10.41 o 0 4 10 270.83 255.07 10.66 o 2 4 10 141.09 146.77 9.22 o 4 4 10 1.68 -3.91 6.71 o -3 5 10 16234.22 16395.49 929.91 o -1 5 10 20217.81 21423.59 1437.97 o 1 5 10 23020.44 23054.51 431.33 o 3 5 10 15887.04 15709.46 562.90 o 5 5 10 9654.94 9689.38 557.67 o -4 6 10 1.90 0.06 8.26 o -2 6 10 0.04 8.77 8.33 o 0 6 10 41.58 41.42 16.39 o 2 6 10 17.11 24.73 11.69 o 4 6 10 10.85 4.70 10.55 o 6 6 10 12.16 13.54 7.02 o -3 7 10 8490.02 8610.01 514.54 o -1 7 10 9682.42 9663.30 424.63 o 1 7 10 9976.43 9670.84 287.93 o 3 7 10 7854.49 7585.37 273.92 o -2 8 10 24.70 20.11 7.69 o 0 8 10 0.39 -8.13 8.13 o 2 8 10 0.19 -9.61 17.31 o 0 1 11 2807.16 2858.73 99.68 o -1 2 11 3037.63 3057.98 66.26 o 1 2 11 1264.45 1309.00 38.29 o -2 3 11 2928.27 2964.87 40.58 o 0 3 11 1615.63 1648.22 47.97 o 2 3 11 1294.74 1375.52 34.91 o -3 4 11 1738.11 1796.86 43.75 o -1 4 11 1706.45 1720.27 67.50 o 1 4 11 1731.36 1782.62 62.69 o 3 4 11 1380.35 1384.28 68.25 o -4 5 11 921.08 941.60 69.72 o -2 5 11 969.94 959.78 44.06 o 0 5 11 1627.86 1689.70 64.50 o 2 5 11 1851.16 1919.00 71.42 o 4 5 11 730.79 734.08 45.46 o -5 6 11 631.86 628.08 47.46 o -3 6 11 1117.12 1073.65 54.20 o -1 6 11 738.05 741.66 37.91 o 1 6 11 1571.31 1514.88 70.70 o 3 6 11 736.98 685.18 34.50 o 5 6 11 852.54 813.53 50.64 o -4 7 11 786.21 777.77 47.96 o -2 7 11 943.76 909.59 28.56 o 0 7 11 730.60 765.72 35.37 o 2 7 11 645.51 633.39 30.82 o 4 7 11 775.26 751.41 42.94 o -1 8 11 756.09 712.96 22.50 o 1 8 11 539.42 474.44 17.66 o 0 0 12 46887.79 44134.23 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