#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/25/2012575.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_2012575_Fobs loop_ _publ_author_name 'Johnston, Magnus G.' 'Harrison, William T. A.' _publ_section_title ; Strontium manganese diselenite, SrMn(SeO~3~)~2~, containing unusual MnO~5+1~ polyhedra ; _journal_issue 3 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first i33 _journal_page_last i34 _journal_volume 58 _journal_year 2002 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 94.072 _cell_angle_gamma 90.000 _cell_length_a 4.4432 _cell_length_b 14.8002 _cell_length_c 9.5955 _exptl_crystal_F_000 716.00 _reflns_d_resolution_high 0.6608 _[local]_cod_data_source_file gd1190Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' mj72 in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 420.27 _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+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' 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 176628.98 167989.63 730.66 o 4 0 0 35233.93 34612.61 469.12 o 6 0 0 7642.31 7264.71 275.06 o 1 1 0 1753.41 1834.10 39.56 o 2 1 0 146.40 214.94 25.68 o 3 1 0 2323.22 2454.57 52.57 o 4 1 0 9.86 10.84 36.47 o 5 1 0 750.74 820.68 99.25 o 6 1 0 29.67 5.55 58.85 o 0 2 0 5.55 27.70 15.79 o 1 2 0 11128.74 10923.79 169.18 o 2 2 0 319.14 346.37 19.67 o 3 2 0 5669.10 5710.85 101.78 o 4 2 0 634.78 675.86 49.61 o 5 2 0 1987.53 1999.47 97.41 o 6 2 0 404.75 413.84 72.44 o 1 3 0 795.31 881.03 18.38 o 2 3 0 1676.86 1743.04 30.17 o 3 3 0 1202.26 1197.91 42.35 o 4 3 0 2065.58 2164.31 62.01 o 5 3 0 414.33 516.34 48.01 o 6 3 0 1110.43 1086.90 132.64 o 0 4 0 17.89 -6.42 27.60 o 1 4 0 534.86 521.69 16.70 o 2 4 0 417.62 484.06 21.11 o 3 4 0 378.99 399.09 27.38 o 4 4 0 427.11 434.11 39.35 o 5 4 0 41.29 45.55 37.75 o 6 4 0 83.30 132.80 64.56 o 1 5 0 7228.62 7516.88 129.28 o 2 5 0 967.20 1007.49 32.71 o 3 5 0 12553.71 12434.00 129.96 o 4 5 0 1079.12 1141.58 71.29 o 5 5 0 5078.23 5512.52 107.18 o 6 5 0 603.07 619.93 80.12 o 0 6 0 43928.06 45832.26 547.46 o 1 6 0 620.06 823.45 29.82 o 2 6 0 19671.21 19298.15 459.48 o 3 6 0 57.89 81.46 22.78 o 4 6 0 4083.83 4179.09 85.65 o 5 6 0 145.14 194.71 43.90 o 6 6 0 797.91 796.16 70.83 o 1 7 0 78.32 106.43 16.96 o 2 7 0 250.58 260.79 21.23 o 3 7 0 31.36 47.56 23.15 o 4 7 0 755.68 756.52 48.63 o 5 7 0 2.99 -3.22 43.36 o 6 7 0 579.59 559.62 68.44 o 0 8 0 10918.28 10915.54 147.39 o 1 8 0 34161.56 34578.46 823.13 o 2 8 0 9546.19 9790.95 108.27 o 3 8 0 12430.78 12538.03 210.19 o 4 8 0 5459.73 5093.68 96.59 o 5 8 0 2691.48 2742.07 99.73 o 6 8 0 2121.16 1996.04 97.03 o 1 9 0 86.53 84.45 28.05 o 2 9 0 1381.54 1474.35 35.48 o 3 9 0 54.36 74.16 31.27 o 4 9 0 2275.50 2328.84 79.53 o 5 9 0 6.04 31.90 48.92 o 6 9 0 1356.53 1369.70 90.27 o 0 10 0 40140.89 39609.51 337.16 o 1 10 0 6143.39 5798.63 88.87 o 2 10 0 20297.89 19827.03 171.65 o 3 10 0 3280.42 3286.89 71.07 o 4 10 0 5103.59 5347.56 199.67 o 5 10 0 1203.10 1187.57 76.24 o 1 11 0 443.95 491.80 39.50 o 2 11 0 215.31 226.45 33.10 o 3 11 0 1220.33 1234.74 51.68 o 4 11 0 650.24 663.33 56.08 o 5 11 0 605.72 562.03 80.88 o 0 12 0 2103.69 1948.76 137.98 o 1 12 0 11055.30 10700.76 315.68 o 2 12 0 945.18 942.72 45.78 o 3 12 0 6592.05 6744.37 156.09 o 4 12 0 169.18 193.63 42.55 o 5 12 0 2015.39 2014.89 122.43 o 1 13 0 20.31 55.86 38.60 o 2 13 0 328.11 312.09 38.13 o 3 13 0 229.38 277.33 40.56 o 4 13 0 335.53 353.92 58.57 o 5 13 0 402.00 432.81 87.18 o 0 14 0 2784.93 3023.56 550.57 o 1 14 0 19781.73 19872.63 961.20 o 2 14 0 1455.96 1597.46 63.52 o 3 14 0 9724.09 9571.53 185.42 o 4 14 0 322.51 336.91 64.05 o 5 14 0 2665.64 2531.39 141.94 o 1 15 0 748.44 737.15 52.11 o 2 15 0 0.24 -4.69 35.98 o 3 15 0 2328.50 2343.92 82.32 o 4 15 0 0.13 55.04 59.37 o 0 16 0 7412.12 7047.50 168.34 o 1 16 0 330.35 300.94 53.36 o 2 16 0 4971.43 4759.06 104.16 o 3 16 0 157.73 176.22 48.17 o 4 16 0 1862.36 2036.46 104.44 o 1 17 0 175.30 160.30 51.13 o 2 17 0 45.85 57.09 43.78 o 3 17 0 656.57 655.84 59.27 o 4 17 0 222.86 223.59 69.11 o 0 18 0 1928.63 1686.88 145.10 o 1 18 0 362.69 291.53 72.05 o 2 18 0 1932.06 1880.92 78.48 o 3 18 0 459.05 473.02 65.58 o 1 19 0 107.10 74.06 74.35 o 2 19 0 382.97 427.33 90.00 o 3 19 0 416.42 403.99 67.40 o 0 20 0 7735.01 7254.91 281.29 o 1 20 0 1426.52 1350.60 264.38 o 2 20 0 4672.66 4914.39 231.89 o 3 20 0 910.15 864.36 151.33 o 1 21 0 176.22 86.88 84.41 o 2 21 0 2.80 61.72 83.19 o 0 22 0 2290.05 1778.57 182.49 o 1 22 0 311.42 296.35 94.73 o -5 0 1 1334.57 1332.59 119.28 o -3 0 1 4217.63 4380.47 85.20 o -1 0 1 11466.37 12835.70 232.33 o 1 0 1 114.96 187.11 18.67 o 3 0 1 4136.82 4224.76 140.65 o 5 0 1 3325.43 3856.23 194.06 o -6 1 1 104.76 206.31 66.15 o -5 1 1 94.60 109.68 51.43 o -4 1 1 1241.52 1325.94 43.09 o -3 1 1 12.00 -3.97 20.22 o -2 1 1 5111.42 5661.16 54.08 o -1 1 1 52.59 116.99 18.55 o 0 1 1 1457.26 1607.81 300.88 o 1 1 1 466.58 461.66 19.45 o 2 1 1 38.77 81.49 24.45 o 3 1 1 356.79 337.60 37.58 o 4 1 1 422.76 484.17 66.32 o 5 1 1 35.06 24.92 47.90 o 6 1 1 591.86 563.40 63.33 o -6 2 1 979.15 932.40 86.53 o -5 2 1 6036.32 6124.71 166.34 o -4 2 1 808.46 842.12 43.36 o -3 2 1 21652.36 21991.28 343.82 o -2 2 1 60.49 83.11 16.56 o -1 2 1 49944.94 48717.03 783.45 o 0 2 1 1268.00 1261.05 85.89 o 1 2 1 34467.90 34493.09 732.99 o 2 2 1 1340.05 1415.39 44.71 o 3 2 1 10005.16 10201.25 222.86 o 4 2 1 1099.40 1077.86 56.24 o 5 2 1 2192.65 2261.48 105.42 o 6 2 1 511.41 586.07 66.78 o -6 3 1 3629.63 3609.01 414.82 o -5 3 1 1847.76 1733.06 75.68 o -4 3 1 5318.58 5668.13 125.20 o -3 3 1 7096.27 7177.46 117.31 o -2 3 1 2453.67 2512.81 50.31 o -1 3 1 16899.32 17071.45 390.10 o 0 3 1 583.33 539.96 30.45 o 1 3 1 24011.62 23477.48 219.71 o 2 3 1 2714.72 2744.83 89.42 o 3 3 1 13647.80 14167.76 196.96 o 4 3 1 2288.29 2263.93 63.65 o 5 3 1 4320.89 4790.41 167.97 o 6 3 1 1246.01 1351.14 99.10 o -6 4 1 435.88 489.32 77.41 o -5 4 1 5202.21 5086.14 137.08 o -4 4 1 510.89 524.89 34.71 o -3 4 1 12168.51 12670.14 291.83 o -2 4 1 76.77 76.89 16.88 o -1 4 1 16317.03 15356.83 179.14 o 0 4 1 20.36 42.75 18.21 o 1 4 1 20635.77 21075.86 713.61 o 2 4 1 770.06 767.94 28.14 o 3 4 1 14293.08 14583.52 186.74 o 4 4 1 2061.17 2101.31 66.30 o 5 4 1 4441.58 4615.53 191.70 o 6 4 1 1121.03 1080.81 91.31 o -6 5 1 2928.11 3210.61 177.59 o -5 5 1 149.03 131.77 45.52 o -4 5 1 6893.53 6944.44 118.01 o -3 5 1 1127.38 1184.72 39.25 o -2 5 1 16804.95 15911.73 207.83 o -1 5 1 4664.62 4478.28 72.69 o 0 5 1 46071.36 41226.21 1124.25 o 1 5 1 6643.20 6474.47 229.86 o 2 5 1 31470.86 30656.48 159.02 o 3 5 1 4384.12 4161.02 64.93 o 4 5 1 7899.58 8156.45 175.77 o 5 5 1 2116.96 2243.59 74.77 o 6 5 1 1529.36 1677.98 157.56 o -6 6 1 545.03 549.62 83.26 o -5 6 1 412.23 428.84 53.97 o -4 6 1 2246.36 2335.12 62.83 o -3 6 1 265.03 292.41 26.84 o -2 6 1 5677.85 5508.20 54.75 o -1 6 1 65.14 174.19 20.06 o 0 6 1 10911.03 10634.46 165.62 o 1 6 1 369.72 419.46 28.38 o 2 6 1 3190.84 3204.34 106.61 o 3 6 1 2450.56 2392.93 53.48 o 4 6 1 0.48 14.21 33.18 o 5 6 1 1654.90 1691.34 67.93 o 6 6 1 221.05 255.14 73.31 o -6 7 1 6.67 33.49 61.87 o -5 7 1 3280.12 3177.72 225.18 o -4 7 1 161.87 189.50 30.83 o -3 7 1 11930.89 11597.62 102.67 o -2 7 1 2181.11 2094.93 45.18 o -1 7 1 22203.64 21921.79 268.38 o 0 7 1 6032.87 5853.05 71.05 o 1 7 1 19011.38 18708.09 541.31 o 2 7 1 4087.56 4057.62 76.44 o 3 7 1 9342.12 9366.48 189.51 o 4 7 1 2067.24 2215.49 73.24 o 5 7 1 3004.99 2984.41 107.19 o 6 7 1 985.85 1053.92 79.16 o -6 8 1 1357.37 1399.99 93.43 o -5 8 1 1461.46 1436.27 75.84 o -4 8 1 3274.56 3291.72 67.69 o -3 8 1 6440.60 6391.37 98.00 o -2 8 1 6317.64 6440.50 64.43 o -1 8 1 12592.92 11458.93 237.71 o 0 8 1 7753.39 7459.58 172.06 o 1 8 1 9105.04 9364.29 127.04 o 2 8 1 1935.50 1996.73 77.70 o 3 8 1 3721.08 3682.35 69.35 o 4 8 1 1.93 17.97 35.80 o 5 8 1 1095.20 1169.37 63.05 o 6 8 1 102.22 33.10 65.65 o -6 9 1 10.07 33.77 57.77 o -5 9 1 138.63 173.23 52.17 o -4 9 1 232.81 247.03 48.08 o -3 9 1 1550.40 1467.56 41.25 o -2 9 1 1457.94 1496.33 36.35 o -1 9 1 5785.05 5567.12 72.37 o 0 9 1 1476.90 1512.33 45.57 o 1 9 1 14023.78 14089.97 246.05 o 2 9 1 1696.79 1865.85 50.86 o 3 9 1 11154.93 10814.29 150.04 o 4 9 1 2800.85 2783.13 71.16 o 5 9 1 3312.92 3395.66 97.80 o 6 9 1 2150.31 2132.74 126.36 o -6 10 1 310.25 289.38 64.17 o -5 10 1 212.25 229.93 56.70 o -4 10 1 581.47 563.25 55.99 o -3 10 1 785.42 730.33 41.58 o -2 10 1 688.91 723.78 44.16 o -1 10 1 1860.46 1793.92 76.31 o 0 10 1 707.45 736.86 40.01 o 1 10 1 6784.60 6706.46 280.36 o 2 10 1 621.60 762.37 64.75 o 3 10 1 8587.55 8377.40 176.17 o 4 10 1 272.18 300.06 42.16 o 5 10 1 3800.68 3593.81 144.09 o -5 11 1 1624.82 1626.23 90.50 o -4 11 1 1309.83 1258.93 74.60 o -3 11 1 1222.10 1282.16 54.75 o -2 11 1 1649.50 1668.57 50.64 o -1 11 1 328.48 352.96 36.47 o 0 11 1 2111.19 2128.80 78.50 o 1 11 1 335.23 284.76 37.09 o 2 11 1 937.63 908.19 44.93 o 3 11 1 1042.09 1048.09 50.42 o 4 11 1 30.25 58.59 44.10 o 5 11 1 312.83 302.71 72.64 o -5 12 1 3570.58 3749.37 129.96 o -4 12 1 4039.41 4214.43 224.84 o -3 12 1 7256.62 6828.86 102.29 o -2 12 1 5214.73 5159.13 153.94 o -1 12 1 7837.24 7512.63 282.93 o 0 12 1 4202.63 4473.50 313.10 o 1 12 1 3785.89 3722.52 146.03 o 2 12 1 1621.88 1535.27 55.07 o 3 12 1 1161.90 1257.42 63.06 o 4 12 1 111.86 119.72 46.04 o 5 12 1 263.78 195.54 79.59 o -5 13 1 23.30 15.42 67.49 o -4 13 1 3610.38 3316.50 109.34 o -3 13 1 35.61 103.41 35.28 o -2 13 1 4103.79 3944.93 122.25 o -1 13 1 120.71 158.05 39.32 o 0 13 1 2739.86 2653.37 88.78 o 1 13 1 707.58 673.36 46.53 o 2 13 1 1469.63 1483.70 61.84 o 3 13 1 660.04 693.90 55.44 o 4 13 1 617.80 620.42 60.61 o 5 13 1 105.23 100.65 77.05 o -5 14 1 359.85 477.12 144.65 o -4 14 1 3425.39 3352.21 136.30 o -3 14 1 378.23 392.02 43.85 o -2 14 1 4863.02 4549.54 84.39 o -1 14 1 200.51 259.56 41.22 o 0 14 1 4114.91 4023.90 84.80 o 1 14 1 612.83 605.94 55.27 o 2 14 1 676.83 704.62 51.40 o 3 14 1 1446.81 1515.90 71.91 o 4 14 1 105.90 72.81 49.34 o 5 14 1 970.20 1043.72 108.72 o -4 15 1 1026.56 1084.95 96.20 o -3 15 1 2644.27 2480.49 85.41 o -2 15 1 2503.50 2541.86 69.56 o -1 15 1 2422.47 2199.12 159.21 o 0 15 1 5146.90 4702.60 165.80 o 1 15 1 1219.13 1273.29 71.01 o 2 15 1 3612.74 3546.89 110.11 o 3 15 1 586.10 647.29 59.07 o 4 15 1 656.37 743.68 66.39 o -4 16 1 201.08 185.52 76.97 o -3 16 1 1456.19 1382.73 75.67 o -2 16 1 231.30 194.84 38.84 o -1 16 1 2766.85 2420.52 62.52 o 0 16 1 234.52 241.92 57.69 o 1 16 1 3811.61 3791.17 111.05 o 2 16 1 29.60 79.34 45.24 o 3 16 1 3083.12 3227.66 119.11 o 4 16 1 77.82 143.43 73.67 o -4 17 1 326.50 269.12 81.24 o -3 17 1 376.32 366.75 60.64 o -2 17 1 2629.88 2888.38 132.17 o -1 17 1 1052.82 1014.98 70.48 o 0 17 1 7151.96 7003.92 148.22 o 1 17 1 1439.08 1422.69 126.98 o 2 17 1 8329.03 8643.67 568.81 o 3 17 1 1304.96 1410.88 79.88 o 4 17 1 5400.99 5496.43 210.96 o -3 18 1 2356.50 2147.10 200.29 o -2 18 1 304.51 285.06 81.49 o -1 18 1 3688.93 3723.16 278.62 o 0 18 1 163.32 198.79 61.45 o 1 18 1 2567.66 2504.65 164.15 o 2 18 1 243.41 246.19 57.74 o 3 18 1 999.66 1040.83 74.04 o -3 19 1 3305.33 3535.77 247.47 o -2 19 1 145.04 238.40 80.38 o -1 19 1 5220.69 4790.71 163.21 o 0 19 1 515.45 522.83 83.73 o 1 19 1 6041.91 5521.15 141.65 o 2 19 1 535.85 576.83 65.18 o 3 19 1 3817.65 3867.22 118.27 o -3 20 1 155.13 195.84 137.98 o -2 20 1 6.63 44.51 121.95 o -1 20 1 212.14 208.34 79.93 o 0 20 1 5.53 18.82 72.45 o 1 20 1 16.76 25.06 74.98 o 2 20 1 4.38 -11.22 63.08 o -2 21 1 2393.38 2291.31 215.42 o -1 21 1 0.96 7.19 86.16 o 0 21 1 2998.40 2529.41 137.01 o 1 21 1 22.83 55.63 84.23 o 2 21 1 2169.96 2009.18 129.48 o -1 22 1 4326.31 4361.34 180.97 o 0 22 1 132.23 210.22 90.61 o 1 22 1 2645.07 2639.08 147.19 o -6 0 2 240.79 356.07 97.92 o -4 0 2 848.35 876.38 67.65 o -2 0 2 2188.86 2290.72 58.61 o 0 0 2 1249.17 774.45 67.65 o 2 0 2 744.70 903.53 66.76 o 4 0 2 1875.01 1887.17 121.06 o 6 0 2 1068.39 1063.76 130.86 o -6 1 2 391.37 376.82 72.65 o -5 1 2 2130.37 2133.11 81.47 o -4 1 2 920.20 939.08 38.44 o -3 1 2 3019.40 2891.89 103.20 o -2 1 2 260.78 231.91 18.33 o -1 1 2 1042.59 955.00 19.43 o 0 1 2 1005.03 990.16 118.69 o 1 1 2 144.56 179.37 14.45 o 2 1 2 507.96 638.93 28.36 o 3 1 2 160.91 162.14 35.62 o 4 1 2 349.46 399.64 57.39 o 5 1 2 70.87 88.57 59.17 o 6 1 2 753.36 865.39 72.14 o -6 2 2 36.67 50.13 58.92 o -5 2 2 2800.77 2694.24 87.42 o -4 2 2 153.54 190.84 28.90 o -3 2 2 10495.62 11257.52 174.24 o -2 2 2 6225.02 6307.41 133.40 o -1 2 2 19932.89 18953.52 346.98 o 0 2 2 26207.17 25268.81 1237.70 o 1 2 2 27053.72 27511.01 578.83 o 2 2 2 15253.19 16283.95 707.57 o 3 2 2 20485.05 20533.45 222.66 o 4 2 2 6835.81 7132.27 122.48 o 5 2 2 7785.79 7879.45 389.01 o 6 2 2 2820.32 3142.72 160.41 o -6 3 2 1222.28 1267.58 98.98 o -5 3 2 2069.20 2051.30 79.75 o -4 3 2 3112.61 3174.45 115.11 o -3 3 2 8889.23 9122.77 321.33 o -2 3 2 6313.71 6437.01 109.94 o -1 3 2 11907.47 12296.84 346.08 o 0 3 2 18820.94 20139.83 1177.31 o 1 3 2 2684.86 2474.08 102.74 o 2 3 2 13157.00 13946.80 164.64 o 3 3 2 879.25 998.54 42.62 o 4 3 2 1874.25 1884.95 60.42 o 5 3 2 237.70 321.07 50.47 o 6 3 2 55.94 66.59 52.68 o -6 4 2 1116.81 1146.38 117.06 o -5 4 2 6.51 9.27 33.78 o -4 4 2 3219.91 3306.31 92.19 o -3 4 2 409.72 388.38 24.84 o -2 4 2 9153.84 9194.41 83.53 o -1 4 2 257.83 234.02 15.27 o 0 4 2 17422.67 16159.83 540.43 o 1 4 2 1949.00 1729.82 62.37 o 2 4 2 11920.12 11841.18 148.12 o 3 4 2 5050.65 4978.96 91.31 o 4 4 2 6894.83 6648.23 181.16 o 5 4 2 1789.34 1866.47 97.01 o 6 4 2 3485.43 3777.59 123.08 o -6 5 2 16.75 33.26 59.67 o -5 5 2 707.87 685.93 47.66 o -4 5 2 120.31 143.15 28.77 o -3 5 2 2370.16 2362.08 44.92 o -2 5 2 517.36 550.42 22.37 o -1 5 2 7307.24 7715.27 169.41 o 0 5 2 1289.16 1146.08 43.84 o 1 5 2 9132.07 9116.22 82.37 o 2 5 2 1740.36 1751.88 60.26 o 3 5 2 2596.50 2714.56 56.62 o 4 5 2 1029.11 1089.95 52.88 o 5 5 2 271.31 243.83 43.92 o 6 5 2 344.97 439.31 94.94 o -6 6 2 1721.81 1812.35 174.03 o -5 6 2 3378.90 3427.66 89.93 o -4 6 2 5992.04 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