#------------------------------------------------------------------------------ #$Date: 2012-01-03 14:54:16 +0200 (Tue, 03 Jan 2012) $ #$Revision: 31968 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/29/2232928.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_2232928_Fobs loop_ _publ_author_name 'Assoud, Abdeljalil' 'Kuropatwa, Bryan A.' 'Kleinke, Holger' _publ_section_title ; Barium manganese(II) selenostannate(IV), BaMnSnSe~4~ ; _journal_coeditor_code RU2017 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first i72 _journal_volume 67 _journal_year 2011 _space_group_IT_number 43 _symmetry_space_group_name_Hall 'F 2 -2d' _symmetry_space_group_name_H-M 'F d d 2' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 22.3143 _cell_length_b 22.7057 _cell_length_c 13.4523 _exptl_crystal_F_000 8544.00 _reflns_d_resolution_high 0.6195 _[local]_cod_data_source_file ru2017Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' test in Fdd2' _shelx_refln_list_code 4 _shelx_f_calc_maximum 4331.82 _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' 'x+1/4, -y+1/4, z+1/4' '-x+1/4, y+1/4, z+1/4' 'x, y+1/2, z+1/2' '-x, -y+1/2, z+1/2' 'x+1/4, -y+3/4, z+3/4' '-x+1/4, y+3/4, z+3/4' 'x+1/2, y, z+1/2' '-x+1/2, -y, z+1/2' 'x+3/4, -y+1/4, z+3/4' '-x+3/4, y+1/4, z+3/4' 'x+1/2, y+1/2, z' '-x+1/2, -y+1/2, z' 'x+3/4, -y+3/4, z+1/4' '-x+3/4, y+3/4, 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 1 1 -21 16303.09 18953.87 3889.32 o 3 1 -21 25593.02 37080.79 4658.43 o 5 1 -21 72893.66 88263.97 7678.42 o 7 1 -21 20022.68 15644.31 4489.31 o 9 1 -21 34059.72 41890.09 8460.92 o 1 3 -21 33341.48 38613.66 5805.80 o 3 3 -21 12577.93 12943.17 5436.62 o 5 3 -21 92533.52 101390.69 6751.85 o 7 3 -21 46584.16 59322.35 6910.30 o 1 5 -21 27178.12 30018.03 5424.15 o 3 5 -21 17748.71 19605.96 4966.56 o 5 5 -21 68760.48 87024.02 9828.77 o 7 5 -21 38593.15 36027.11 9034.21 o 1 7 -21 22085.60 34632.66 7686.13 o 3 7 -21 17602.62 22628.42 5202.64 o 5 7 -21 68310.70 70813.07 11194.49 o 0 0 -20 65297.93 83092.82 10133.57 o 4 0 -20 113873.38 131046.43 8632.17 o 8 0 -20 69959.40 64851.61 9231.42 o 12 0 -20 221073.36 195247.17 14465.92 o 2 2 -20 493.28 929.81 2478.65 o 4 2 -20 3602.41 7864.16 3258.48 o 6 2 -20 366.52 1954.24 4057.49 o 8 2 -20 64900.19 75104.98 7022.89 o 10 2 -20 321.17 -2307.61 3003.44 o 12 2 -20 41582.05 47351.55 6017.29 o 0 4 -20 99669.25 116131.75 11929.09 o 2 4 -20 201.41 -1228.29 3510.34 o 4 4 -20 638105.69 717180.31 18702.30 o 6 4 -20 47.21 2806.59 2628.54 o 8 4 -20 9923.14 12388.81 3362.92 o 10 4 -20 250.80 1188.32 3097.69 o 12 4 -20 268803.50 268110.84 20515.35 o 2 6 -20 278.23 1510.96 3279.40 o 4 6 -20 6518.68 7346.43 3678.30 o 6 6 -20 414.32 -649.45 3102.16 o 8 6 -20 93929.55 102249.44 6542.10 o 10 6 -20 440.43 621.31 2827.86 o 12 6 -20 16321.85 18551.17 4798.86 o 0 8 -20 468491.12 540734.81 26941.35 o 2 8 -20 158.90 2553.68 3475.30 o 4 8 -20 22321.57 37479.23 5574.75 o 6 8 -20 543.85 -2440.35 3549.40 o 8 8 -20 221499.22 239078.19 11803.04 o 10 8 -20 35.50 -1102.56 3496.00 o 2 10 -20 885.78 2695.19 4991.28 o 4 10 -20 3139.73 5310.54 6045.70 o 6 10 -20 284.38 865.65 3658.57 o 8 10 -20 51070.76 52356.72 9839.75 o 0 12 -20 111438.93 113857.78 12320.16 o 2 12 -20 13.36 1232.56 3616.77 o 4 12 -20 125923.49 134126.23 12150.58 o 6 12 -20 222.62 8142.03 6094.33 o 1 1 -19 28524.04 31928.35 3334.92 o 3 1 -19 105.69 2724.24 2012.92 o 5 1 -19 11286.60 11863.46 2578.00 o 7 1 -19 78011.89 93245.96 5879.93 o 9 1 -19 3509.20 3873.99 3042.77 o 11 1 -19 67483.05 68647.23 6514.58 o 13 1 -19 77219.70 75092.80 6764.75 o 15 1 -19 8382.48 8799.82 3826.66 o 1 3 -19 19929.32 25550.21 3120.74 o 3 3 -19 8124.28 10029.79 2880.64 o 5 3 -19 10635.00 12690.97 3044.40 o 7 3 -19 61947.69 63680.46 5359.84 o 9 3 -19 4150.65 3743.62 2567.89 o 11 3 -19 47064.75 47346.04 4637.08 o 13 3 -19 101801.09 97088.20 7481.94 o 15 3 -19 13997.30 10005.62 3727.43 o 1 5 -19 32805.91 36393.25 5133.10 o 3 5 -19 3001.99 4946.51 2633.98 o 5 5 -19 5089.69 7434.56 2808.02 o 7 5 -19 85281.17 87603.55 5813.71 o 9 5 -19 514.02 -1699.61 2275.60 o 11 5 -19 56668.37 62517.11 5255.29 o 13 5 -19 100737.32 89299.58 6023.17 o 15 5 -19 8296.08 11873.97 4054.26 o 1 7 -19 40537.19 42500.47 5329.48 o 3 7 -19 127.28 2002.41 2825.07 o 5 7 -19 6231.94 8062.63 3451.86 o 7 7 -19 91803.71 97395.96 6158.37 o 9 7 -19 1150.12 -521.13 2323.22 o 11 7 -19 61080.49 66962.78 5626.05 o 13 7 -19 89478.35 96045.70 6657.96 o 15 7 -19 5597.22 8833.29 7313.47 o 1 9 -19 22634.76 22273.77 4384.12 o 3 9 -19 2146.44 1554.77 2998.75 o 5 9 -19 8640.83 14823.81 4097.05 o 7 9 -19 43932.73 42018.09 5592.43 o 9 9 -19 8570.84 6861.88 3715.80 o 11 9 -19 45319.34 47549.29 4670.93 o 13 9 -19 71051.25 60873.04 5373.15 o 15 9 -19 12116.70 20447.48 4820.00 o 1 11 -19 14103.79 16018.44 4102.75 o 3 11 -19 2106.52 3187.90 3168.49 o 5 11 -19 2996.59 2590.99 3401.80 o 7 11 -19 61228.83 62302.16 6684.10 o 9 11 -19 4802.48 6112.98 3806.63 o 11 11 -19 57405.99 62235.28 8742.79 o 13 11 -19 83494.73 101187.97 12439.64 o 1 13 -19 22503.91 24980.19 4806.39 o 3 13 -19 3266.26 8140.16 3727.15 o 5 13 -19 10041.11 12070.90 5911.92 o 7 13 -19 64025.07 76980.99 7219.03 o 9 13 -19 536.84 4493.46 6210.14 o 11 13 -19 38286.82 38404.47 8644.05 o 1 15 -19 26646.57 28740.32 5174.55 o 3 15 -19 3503.64 4723.20 3866.99 o 5 15 -19 8222.96 11012.87 4035.11 o 7 15 -19 55426.02 60076.72 9937.59 o 2 0 -18 425179.53 407077.78 14503.94 o 6 0 -18 231998.88 232299.02 11337.32 o 10 0 -18 23310.78 27039.15 6058.82 o 14 0 -18 217825.05 218156.83 14466.47 o 18 0 -18 598.36 7873.90 5131.44 o 0 2 -18 577.89 780.40 2564.52 o 2 2 -18 87980.39 103641.79 4989.58 o 4 2 -18 627.10 2513.78 1889.26 o 6 2 -18 279962.62 283089.75 9480.50 o 8 2 -18 674.13 2112.64 2607.66 o 10 2 -18 135324.09 140414.19 6551.48 o 12 2 -18 442.43 -1644.80 2512.07 o 14 2 -18 66950.63 64660.33 6116.34 o 16 2 -18 454.35 2435.20 2848.07 o 18 2 -18 17413.42 19675.03 4425.47 o 2 4 -18 45379.65 48590.83 3717.84 o 4 4 -18 23.87 1858.89 2252.19 o 6 4 -18 151839.27 160987.89 8192.27 o 8 4 -18 78.03 -549.20 2045.55 o 10 4 -18 560593.81 576317.19 15429.65 o 12 4 -18 27.00 -1431.01 2343.12 o 14 4 -18 100844.73 106023.38 7370.99 o 16 4 -18 8.27 2329.43 3153.16 o 18 4 -18 230111.23 237242.47 11265.47 o 0 6 -18 1041.18 2340.24 4205.12 o 2 6 -18 391512.22 424353.72 13100.33 o 4 6 -18 551.71 587.62 2100.39 o 6 6 -18 26058.91 24961.11 3427.26 o 8 6 -18 413.31 -954.69 2239.31 o 10 6 -18 70162.48 83284.11 6022.90 o 12 6 -18 457.46 1386.24 2572.55 o 14 6 -18 80662.39 84701.44 5761.65 o 16 6 -18 165.59 -1275.19 2336.73 o 18 6 -18 228527.03 232515.80 11120.81 o 2 8 -18 396756.12 398938.56 14687.56 o 4 8 -18 54.29 2115.32 2766.18 o 6 8 -18 174171.75 174508.08 7311.25 o 8 8 -18 340.97 -50.61 2982.51 o 10 8 -18 4851.16 7511.28 2725.78 o 12 8 -18 53.11 92.56 2258.26 o 14 8 -18 121738.93 125536.47 10913.64 o 16 8 -18 34.82 -1137.54 2414.27 o 18 8 -18 15641.67 22313.98 4990.56 o 0 10 -18 1581.88 97.51 3912.60 o 2 10 -18 101429.20 109827.30 7683.91 o 4 10 -18 766.79 -1034.03 2498.07 o 6 10 -18 287680.44 287916.28 12260.13 o 8 10 -18 253.99 170.40 3021.36 o 10 10 -18 157942.78 163277.28 7249.42 o 12 10 -18 1340.11 903.64 2946.17 o 14 10 -18 81436.00 76400.01 5608.56 o 16 10 -18 355.96 3029.47 2654.24 o 2 12 -18 41284.71 48445.62 5755.29 o 4 12 -18 141.02 2455.05 3106.26 o 6 12 -18 87158.99 92337.71 7405.04 o 8 12 -18 618.74 1760.67 2877.92 o 10 12 -18 550218.50 554506.19 22344.56 o 12 12 -18 106.22 -859.36 2929.19 o 14 12 -18 40923.11 49544.19 4735.47 o 16 12 -18 12.84 -1353.48 3467.04 o 0 14 -18 1473.52 -48.76 4461.09 o 2 14 -18 46230.71 39889.78 5362.29 o 4 14 -18 539.36 -286.91 2876.75 o 6 14 -18 143080.50 133591.36 17337.98 o 8 14 -18 609.84 3482.64 3183.63 o 10 14 -18 67867.36 65779.88 6704.98 o 12 14 -18 181.64 -72.79 3090.67 o 14 14 -18 26947.36 46362.12 9643.03 o 2 16 -18 280970.62 277930.31 12284.60 o 4 16 -18 167.90 1844.32 2894.21 o 6 16 -18 120635.33 119717.49 8416.92 o 8 16 -18 739.76 1332.80 3256.38 o 10 16 -18 2499.97 3318.69 3255.98 o 0 18 -18 1513.32 -2340.25 3766.33 o 2 18 -18 221766.23 212442.86 10564.50 o 4 18 -18 209.11 1433.94 4223.37 o 6 18 -18 9817.40 15791.75 4197.95 o 1 1 -17 119110.15 123410.56 4970.03 o 3 1 -17 147596.23 144180.53 5376.07 o 5 1 -17 46236.73 46108.47 3488.74 o 7 1 -17 46799.64 55505.19 3781.37 o 9 1 -17 4592.29 6932.21 2114.06 o 11 1 -17 58748.33 63741.33 4678.84 o 13 1 -17 8169.34 6066.15 3016.97 o 15 1 -17 97373.39 95589.02 6978.45 o 17 1 -17 1918.75 3185.96 2800.17 o 19 1 -17 727.35 1122.68 3095.93 o 21 1 -17 8523.02 11798.96 3997.77 o 1 3 -17 87687.15 86158.43 5753.40 o 3 3 -17 101209.84 106313.27 4663.86 o 5 3 -17 29974.56 31097.10 3029.22 o 7 3 -17 78196.91 73826.88 4874.32 o 9 3 -17 5261.38 5065.84 3534.94 o 11 3 -17 22143.23 28032.12 3452.70 o 13 3 -17 15966.75 16070.97 2995.62 o 15 3 -17 71108.09 66362.10 5059.32 o 17 3 -17 1384.93 326.97 2706.07 o 19 3 -17 9641.15 14626.09 3885.73 o 21 3 -17 6624.89 6277.53 3560.31 o 1 5 -17 112044.12 119870.16 4872.30 o 3 5 -17 105577.43 115149.47 5708.23 o 5 5 -17 37149.20 37701.03 3771.88 o 7 5 -17 69257.42 66904.60 4765.08 o 9 5 -17 9812.52 9154.29 2646.64 o 11 5 -17 21321.08 24772.27 3311.99 o 13 5 -17 10041.26 9817.03 2670.16 o 15 5 -17 92615.05 101586.94 6056.02 o 17 5 -17 3964.23 2156.12 2434.06 o 19 5 -17 3233.36 3287.32 3012.14 o 21 5 -17 11552.23 16827.28 4103.97 o 1 7 -17 113060.70 118553.12 5716.36 o 3 7 -17 97501.64 97017.79 5445.83 o 5 7 -17 47406.06 49806.53 6753.19 o 7 7 -17 48534.89 48864.89 4168.80 o 9 7 -17 5276.84 4364.32 2275.62 o 11 7 -17 46129.20 52350.79 4448.83 o 13 7 -17 9743.51 11125.39 2832.06 o 15 7 -17 74577.30 79051.06 7287.01 o 17 7 -17 3126.62 3763.08 2576.89 o 19 7 -17 346.76 1427.45 2370.20 o 1 9 -17 52322.86 56021.03 5980.99 o 3 9 -17 98721.77 101423.40 9856.03 o 5 9 -17 36231.11 37833.72 3796.37 o 7 9 -17 70617.27 76842.88 6068.08 o 9 9 -17 2322.92 4528.70 2377.30 o 11 9 -17 25121.99 26656.18 3523.94 o 13 9 -17 11759.67 14360.06 2979.27 o 15 9 -17 53968.82 58862.86 4985.20 o 17 9 -17 952.45 1065.05 2234.53 o 19 9 -17 266.31 3873.81 2721.49 o 1 11 -17 97331.89 97167.77 6990.21 o 3 11 -17 108479.30 118212.84 18066.46 o 5 11 -17 25619.78 29394.08 4364.26 o 7 11 -17 50598.90 52247.07 5864.99 o 9 11 -17 8008.05 11512.88 2755.97 o 11 11 -17 44390.41 47849.27 4327.75 o 13 11 -17 4721.94 2678.61 2355.28 o 15 11 -17 72978.33 72114.84 5311.57 o 17 11 -17 1918.85 1750.99 2528.86 o 19 11 -17 7487.99 9329.68 4238.10 o 1 13 -17 101904.21 100682.30 7226.17 o 3 13 -17 94387.92 86949.43 12795.03 o 5 13 -17 27116.73 28547.84 4260.38 o 7 13 -17 32156.92 40249.19 7686.79 o 9 13 -17 8868.66 10101.13 3457.76 o 11 13 -17 18077.71 20276.12 4070.99 o 13 13 -17 8249.40 4642.11 3281.40 o 15 13 -17 99042.19 100888.70 6144.62 o 17 13 -17 3290.76 5326.11 2859.21 o 1 15 -17 75367.16 91272.27 7101.43 o 3 15 -17 43853.96 44932.06 5403.67 o 5 15 -17 35031.02 31159.71 4609.11 o 7 15 -17 31881.16 29326.91 4650.18 o 9 15 -17 1820.58 4445.36 3236.13 o 11 15 -17 21507.00 16293.13 4146.16 o 13 15 -17 15285.34 10122.63 3765.14 o 15 15 -17 49856.64 51908.81 6119.81 o 1 17 -17 35515.21 36308.41 4967.25 o 3 17 -17 80096.15 84064.14 6956.30 o 5 17 -17 33977.21 32524.46 4813.81 o 7 17 -17 48933.48 62907.64 6260.58 o 9 17 -17 3944.29 2810.03 3224.41 o 11 17 -17 23740.22 21805.79 4610.76 o 13 17 -17 2960.07 5670.46 3492.14 o 1 19 -17 56483.57 56852.66 6126.05 o 3 19 -17 62918.03 59539.61 6232.93 o 5 19 -17 17426.64 18584.06 4286.05 o 7 19 -17 39784.12 33842.13 5151.42 o 9 19 -17 6459.77 5593.81 3386.56 o 11 19 -17 30608.46 28917.65 6424.79 o 1 21 -17 40618.82 39091.08 5480.12 o 3 21 -17 34845.66 41534.05 5586.93 o 5 21 -17 21786.00 22106.30 4538.42 o 7 21 -17 23471.98 27806.85 6595.14 o 0 0 -16 2252684.25 2352419.75 81897.82 o 4 0 -16 183746.34 179985.28 8139.65 o 8 0 -16 2117783.75 2185370.25 54374.88 o 12 0 -16 285080.28 276160.25 10943.69 o 16 0 -16 458231.66 463908.81 22407.15 o 20 0 -16 29336.28 28588.46 6632.04 o 2 2 -16 520.30 185.27 1505.16 o 4 2 -16 335762.34 339627.72 8596.90 o 6 2 -16 536.33 2091.20 1669.31 o 8 2 -16 42288.73 42198.15 3246.17 o 10 2 -16 574.99 -613.76 1788.10 o 12 2 -16 94780.66 102727.51 6448.19 o 14 2 -16 420.62 731.42 1938.32 o 16 2 -16 61155.93 62900.39 5768.55 o 18 2 -16 292.65 -176.13 2518.93 o 20 2 -16 7126.29 8617.82 3197.43 o 22 2 -16 189.50 4202.65 3100.51 o 0 4 -16 136864.09 143140.58 8364.96 o 2 4 -16 491.73 -178.24 1548.98 o 4 4 -16 85493.62 91986.36 4702.38 o 6 4 -16 44.90 9.27 1534.67 o 8 4 -16 128086.50 128437.01 11027.40 o 10 4 -16 250.10 -651.22 1793.18 o 12 4 -16 514160.00 516726.00 21802.06 o 14 4 -16 248.53 2779.89 2210.02 o 16 4 -16 675966.12 689606.75 17421.65 o 18 4 -16 32.31 723.25 2063.75 o 20 4 -16 56058.39 54041.29 5749.74 o 22 4 -16 93.75 2471.87 2990.93 o 2 6 -16 1027.51 785.84 1602.39 o 4 6 -16 268487.34 273180.16 12360.72 o 6 6 -16 611.96 -741.33 1605.52 o 8 6 -16 73094.86 77234.90 4832.27 o 10 6 -16 202.60 153.55 1801.71 o 12 6 -16 121164.18 114837.43 5817.30 o 14 6 -16 462.33 487.92 1992.85 o 16 6 -16 14761.90 13379.83 2795.61 o 18 6 -16 254.54 373.63 2047.91 o 20 6 -16 38201.42 40708.21 4343.72 o 22 6 -16 450.74 2268.30 3112.91 o 0 8 -16 429130.47 450919.84 21491.01 o 2 8 -16 5.86 16.38 1735.37 o 4 8 -16 350337.97 350048.03 10261.48 o 6 8 -16 962.13 989.84 1802.36 o 8 8 -16 550372.38 528458.12 13914.97 o 10 8 -16 131.86 1532.77 1940.62 o 12 8 -16 32476.17 33059.35 3528.75 o 14 8 -16 50.01 55.67 1859.10 o 16 8 -16 15616.11 20049.07 3734.35 o 18 8 -16 365.80 436.60 2128.30 o 20 8 -16 161704.38 167188.92 8959.49 o 22 8 -16 61.89 334.66 2766.36 o 2 10 -16 660.75 442.77 2417.45 o 4 10 -16 276362.66 307567.91 11911.47 o 6 10 -16 357.40 -624.31 1823.63 o 8 10 -16 29879.93 33970.19 3529.83 o 10 10 -16 932.14 539.46 1927.67 o 12 10 -16 79067.45 79240.95 5552.95 o 14 10 -16 698.81 -1847.54 1847.54 o 16 10 -16 60000.68 71952.88 5229.75 o 18 10 -16 288.01 -75.19 2241.50 o 20 10 -16 5489.12 4007.08 2680.15 o 22 10 -16 256.60 4607.67 3821.38 o 0 12 -16 247219.00 257526.47 14935.97 o 2 12 -16 440.87 1227.22 2602.46 o 4 12 -16 1003125.00 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