#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/49/2204977.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_2204977_Fobs loop_ _publ_author_name 'Mugavero III, Samuel J.' 'Puzdrjakova, Irina V.' 'Smith, Mark D.' 'Loye, Hans-Conrad zur' _publ_section_title ; Sm~2~NaIrO~6~, a monoclinically distorted double perovskite ; _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first i3 _journal_page_last i5 _journal_volume 61 _journal_year 2005 _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 91.097 _cell_angle_gamma 90.000 _cell_length_a 5.4656 _cell_length_b 5.8880 _cell_length_c 7.8714 _exptl_crystal_F_000 520.00 _reflns_d_resolution_high 0.6179 _[local]_cod_data_source_file wm6042Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ip1026s in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 323.30 _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 96513.38 88988.47 1628.53 o 4 0 0 47045.02 44619.23 903.42 o 6 0 0 23515.89 23453.69 592.22 o 8 0 0 7683.77 8368.74 312.53 o 1 1 0 770.86 819.09 26.43 o 2 1 0 185.49 220.60 25.05 o 3 1 0 335.71 331.69 34.03 o 4 1 0 2486.50 2285.31 193.25 o 5 1 0 46.51 94.99 22.29 o 6 1 0 894.81 921.90 58.64 o 7 1 0 709.34 761.00 62.22 o 8 1 0 593.85 668.02 144.76 o 0 2 0 65881.59 68657.52 1230.41 o 1 2 0 43.28 66.56 10.95 o 2 2 0 64489.44 65054.54 772.28 o 3 2 0 3792.45 3737.07 113.87 o 4 2 0 27790.09 27942.62 442.86 o 5 2 0 3023.99 3166.37 92.61 o 6 2 0 11832.20 11572.74 276.35 o 7 2 0 2066.61 2123.32 104.05 o 8 2 0 5961.71 6518.87 377.40 o 1 3 0 11996.96 12496.77 173.76 o 2 3 0 1697.63 1646.25 64.97 o 3 3 0 3794.93 3817.13 89.61 o 4 3 0 3134.63 3066.21 77.05 o 5 3 0 4826.12 4920.84 156.54 o 6 3 0 4693.54 4663.43 166.01 o 7 3 0 2557.24 2508.99 123.84 o 8 3 0 2973.77 2848.77 238.22 o 0 4 0 6447.71 6648.54 162.51 o 1 4 0 2274.78 2207.71 66.14 o 2 4 0 4784.33 4939.16 94.96 o 3 4 0 2499.34 2320.48 71.01 o 4 4 0 3140.05 3029.56 86.53 o 5 4 0 2558.13 2518.32 82.05 o 6 4 0 2875.69 2797.34 105.95 o 7 4 0 2941.52 3083.94 138.03 o 8 4 0 1786.06 1624.24 181.88 o 1 5 0 30415.27 30871.23 384.82 o 2 5 0 251.91 304.82 26.20 o 3 5 0 26916.46 24303.68 788.17 o 4 5 0 1340.41 1271.28 57.22 o 5 5 0 11751.21 11211.91 209.71 o 6 5 0 2282.46 2203.23 93.94 o 7 5 0 5581.76 5365.47 339.35 o 0 6 0 407.01 477.54 57.44 o 1 6 0 3.10 41.12 17.40 o 2 6 0 436.92 450.03 41.90 o 3 6 0 335.36 412.52 44.97 o 4 6 0 25.85 101.53 27.11 o 5 6 0 344.21 409.96 51.11 o 6 6 0 119.59 198.09 88.60 o 1 7 0 27625.53 28137.96 429.11 o 2 7 0 73.54 121.36 27.00 o 3 7 0 20110.90 19645.08 354.58 o 4 7 0 0.37 -3.68 21.35 o 6 7 0 20.89 31.60 53.62 o 0 8 0 383.70 408.91 62.53 o 1 8 0 14.62 57.63 26.14 o 2 8 0 28.11 69.20 25.62 o 3 8 0 138.03 176.38 39.73 o 4 8 0 35.21 34.94 34.66 o 1 9 0 7610.24 7572.70 302.40 o 2 9 0 175.57 207.46 109.42 o -7 0 1 126.81 137.52 50.99 o -5 0 1 170.04 277.59 54.74 o -3 0 1 1451.97 1354.11 71.63 o -1 0 1 9159.76 10034.05 170.11 o 1 0 1 23738.46 25561.64 484.10 o 3 0 1 20078.11 19293.23 428.82 o 5 0 1 20656.38 19904.52 733.43 o 7 0 1 17579.60 18071.73 497.92 o -8 1 1 9781.42 9961.86 279.79 o -7 1 1 398.44 611.53 71.51 o -6 1 1 15110.51 15469.22 269.99 o -5 1 1 1737.78 1943.71 89.85 o -4 1 1 22850.88 23227.50 573.36 o -3 1 1 3916.72 3803.15 136.21 o -2 1 1 30456.97 30372.25 494.90 o -1 1 1 8679.39 9330.95 194.92 o 0 1 1 19004.63 21039.82 251.97 o 1 1 1 8484.10 9160.63 141.87 o 2 1 1 1434.84 1325.47 49.58 o 3 1 1 7031.06 6694.81 295.19 o 4 1 1 768.79 657.19 45.78 o 5 1 1 802.32 921.73 62.66 o 6 1 1 88.60 150.88 33.84 o 7 1 1 564.70 700.72 72.27 o 8 1 1 48.87 83.43 48.63 o -8 2 1 316.04 208.76 86.22 o -7 2 1 135.91 201.00 33.71 o -6 2 1 2872.72 3032.68 107.03 o -5 2 1 556.00 678.20 48.73 o -4 2 1 8428.56 8034.27 175.79 o -3 2 1 4061.38 3960.62 118.02 o -2 2 1 20806.67 20753.16 304.46 o -1 2 1 11818.85 12637.34 188.34 o 0 2 1 18684.13 19166.53 241.38 o 1 2 1 8947.63 8864.64 147.88 o 2 2 1 19368.56 19827.84 265.97 o 3 2 1 15478.70 14882.09 280.18 o 4 2 1 10503.97 10485.03 212.24 o 5 2 1 14407.37 13718.97 269.15 o 6 2 1 2173.22 2293.22 96.29 o 7 2 1 7691.61 7629.44 229.65 o 8 2 1 650.36 882.30 134.91 o -8 3 1 3199.63 2936.12 243.52 o -7 3 1 2233.10 2225.51 116.09 o -6 3 1 4812.47 4827.78 169.13 o -5 3 1 5151.98 5325.43 113.24 o -4 3 1 7446.09 7337.57 130.73 o -3 3 1 13523.51 13542.27 235.30 o -2 3 1 12317.93 12068.32 175.62 o -1 3 1 35238.64 35249.47 477.29 o 0 3 1 9019.13 9345.53 149.47 o 1 3 1 30470.30 31095.99 440.65 o 2 3 1 8548.01 8498.53 135.59 o 3 3 1 13715.13 13596.10 190.68 o 4 3 1 2970.30 2847.74 108.53 o 5 3 1 7070.13 7036.04 201.93 o 6 3 1 2872.47 2682.70 122.12 o 7 3 1 2040.11 2181.92 115.96 o 8 3 1 1353.38 1404.92 119.29 o -8 4 1 652.70 752.32 126.52 o -7 4 1 3980.15 4091.81 161.46 o -6 4 1 2508.52 2618.94 182.66 o -5 4 1 7171.17 6995.86 149.75 o -4 4 1 10345.28 9924.48 180.18 o -3 4 1 7236.91 7013.99 137.20 o -2 4 1 16507.36 16551.47 217.09 o -1 4 1 9973.98 10332.07 195.60 o 0 4 1 20818.84 21050.21 320.56 o 1 4 1 8009.63 7699.31 136.31 o 2 4 1 15553.18 15966.70 220.02 o 3 4 1 3173.40 3142.34 89.91 o 4 4 1 9649.01 9382.97 175.80 o 5 4 1 2476.30 2494.19 82.44 o 6 4 1 4021.24 4165.60 133.31 o 7 4 1 1289.63 1332.23 92.28 o -7 5 1 692.17 738.33 123.81 o -6 5 1 191.62 253.58 40.26 o -5 5 1 2492.74 2495.27 97.33 o -4 5 1 987.87 1035.51 51.40 o -3 5 1 5596.54 5505.43 111.95 o -2 5 1 2701.93 2710.22 70.34 o -1 5 1 8259.15 8361.02 206.62 o 0 5 1 5858.85 5718.13 112.60 o 1 5 1 12906.45 12392.37 171.78 o 2 5 1 8166.35 8092.86 130.42 o 3 5 1 5097.03 4959.56 126.37 o 4 5 1 11093.95 10620.01 178.98 o 5 5 1 2276.05 2177.29 72.41 o 6 5 1 6811.39 6538.02 166.00 o 7 5 1 1162.27 1214.54 107.78 o -6 6 1 368.92 401.99 92.25 o -5 6 1 9022.35 8724.76 236.90 o -4 6 1 1422.64 1473.63 136.71 o -3 6 1 11428.08 11187.38 203.55 o -2 6 1 1399.98 1396.91 61.04 o -1 6 1 6221.03 6265.66 132.23 o 0 6 1 1127.28 1189.54 51.09 o 1 6 1 3415.29 3457.82 89.63 o 2 6 1 2010.96 1856.89 77.99 o 3 6 1 1337.57 1135.95 62.47 o 4 6 1 1082.68 1056.97 55.13 o 5 6 1 48.27 108.50 26.08 o 6 6 1 244.39 331.78 54.08 o -5 7 1 29.42 102.06 39.97 o -4 7 1 132.25 146.60 51.93 o -3 7 1 105.80 153.62 31.04 o -2 7 1 623.67 747.17 57.75 o -1 7 1 5.04 106.34 41.85 o 0 7 1 4309.30 4136.85 120.23 o 1 7 1 103.32 133.83 25.46 o 2 7 1 7007.05 6798.56 156.04 o 3 7 1 2.75 118.23 67.15 o 4 7 1 7344.81 7029.01 179.68 o 5 7 1 33.18 62.52 30.20 o -4 8 1 1052.06 975.73 94.22 o -3 8 1 4829.94 4753.03 318.65 o -2 8 1 962.91 1139.56 94.09 o -1 8 1 3989.06 4194.87 156.82 o 0 8 1 1730.35 1849.15 76.49 o 1 8 1 2279.96 2288.06 93.28 o 2 8 1 1915.85 1869.55 79.82 o 3 8 1 755.70 766.38 69.45 o 4 8 1 548.57 653.41 84.72 o -2 9 1 1387.11 1135.38 249.39 o -1 9 1 3244.66 2819.17 197.50 o 0 9 1 1437.33 1347.89 253.46 o 1 9 1 3027.02 2818.29 176.38 o 2 9 1 3697.49 3587.37 285.13 o -8 0 2 244.15 332.22 100.49 o -6 0 2 372.98 371.70 90.55 o -4 0 2 23.04 36.45 29.20 o -2 0 2 4169.85 4377.21 139.44 o 0 0 2 2607.20 2778.30 62.34 o 2 0 2 3910.12 3935.15 186.31 o 4 0 2 92.94 101.28 60.02 o 6 0 2 73.60 144.41 51.47 o 8 0 2 347.04 389.56 79.64 o -8 1 2 690.23 909.37 131.01 o -7 1 2 9763.10 10300.67 247.42 o -6 1 2 1696.59 1718.94 72.95 o -5 1 2 27157.16 27501.42 397.96 o -4 1 2 254.53 323.57 30.42 o -3 1 2 71632.95 68073.75 938.05 o -2 1 2 1536.42 1629.12 41.78 o -1 1 2 94268.79 92961.20 1351.60 o 0 1 2 64.99 75.27 13.28 o 1 1 2 95000.29 95670.59 1645.40 o 2 1 2 714.00 733.32 40.06 o 3 1 2 68328.63 67539.92 1065.46 o 4 1 2 548.71 575.66 56.99 o 5 1 2 30755.03 30063.30 483.23 o 6 1 2 913.39 884.01 75.90 o 7 1 2 11157.36 11790.73 350.28 o 8 1 2 600.91 741.13 64.21 o -8 2 2 1336.38 1311.84 130.43 o -7 2 2 2933.77 3124.35 116.65 o -6 2 2 792.56 708.95 50.60 o -5 2 2 2420.17 2534.97 83.07 o -4 2 2 1450.75 1415.14 50.03 o -3 2 2 2836.67 2709.49 93.13 o -2 2 2 2143.48 2204.48 55.36 o -1 2 2 2947.30 3133.81 62.10 o 0 2 2 312.61 427.76 19.96 o 1 2 2 1240.00 1317.77 34.76 o 2 2 2 583.41 607.57 28.01 o 3 2 2 1849.05 1781.08 62.34 o 4 2 2 1569.65 1539.79 85.93 o 5 2 2 2478.80 2356.05 92.00 o 6 2 2 1013.38 1036.70 58.32 o 7 2 2 1881.11 1951.78 95.01 o 8 2 2 743.80 779.17 110.52 o -8 3 2 2646.30 2281.16 214.52 o -7 3 2 4037.42 4042.11 160.07 o -6 3 2 4329.52 4183.98 117.30 o -5 3 2 11183.16 11388.09 182.02 o -4 3 2 5599.73 5706.47 109.72 o -3 3 2 13615.06 13307.80 202.71 o -2 3 2 1063.90 1031.55 39.45 o -1 3 2 25387.51 26256.84 417.04 o 0 3 2 17.40 60.01 13.90 o 1 3 2 22548.52 23308.26 347.48 o 2 3 2 165.97 228.23 18.18 o 3 3 2 15779.47 15827.91 222.30 o 4 3 2 2955.81 2789.53 85.98 o 5 3 2 10192.14 9895.38 220.35 o 6 3 2 4425.60 4398.43 194.28 o 7 3 2 4282.76 4385.72 217.76 o 8 3 2 2347.26 2666.00 164.27 o -7 4 2 2121.14 2113.37 127.45 o -6 4 2 5940.19 5923.72 148.38 o -5 4 2 3556.90 3275.68 102.38 o -4 4 2 12063.87 12034.03 185.74 o -3 4 2 3691.67 3661.55 74.83 o 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26782.72 26780.16 356.03 o 3 6 2 379.37 447.03 43.83 o 4 6 2 19622.43 18582.51 301.67 o 5 6 2 136.64 143.05 27.12 o 6 6 2 8720.04 8082.69 427.97 o -5 7 2 33.53 65.73 38.61 o -4 7 2 57.42 163.88 34.74 o -3 7 2 327.35 497.92 51.82 o -2 7 2 0.09 69.55 27.56 o -1 7 2 552.91 587.13 60.60 o 0 7 2 35.98 88.10 23.58 o 1 7 2 204.41 238.19 31.79 o 2 7 2 40.80 58.99 37.02 o 3 7 2 374.23 454.71 52.11 o 4 7 2 31.18 64.19 25.40 o 5 7 2 75.99 155.71 46.43 o -4 8 2 9324.88 10186.51 489.79 o -3 8 2 156.59 153.96 53.95 o -2 8 2 14795.03 14679.69 319.15 o -1 8 2 82.76 181.58 39.67 o 0 8 2 17053.51 17194.13 350.52 o 1 8 2 0.19 18.21 24.95 o 2 8 2 16072.36 16042.68 430.35 o 3 8 2 333.03 374.04 56.60 o -2 9 2 385.91 416.32 85.54 o -1 9 2 463.24 609.79 114.02 o 0 9 2 5.46 37.74 48.60 o 1 9 2 155.76 273.29 77.39 o 2 9 2 158.17 253.92 96.17 o -7 0 3 14280.43 14733.53 449.60 o -5 0 3 24419.63 23919.41 449.83 o -3 0 3 26881.88 27159.55 547.70 o -1 0 3 8761.25 8621.82 190.23 o 1 0 3 18692.23 20063.44 446.04 o 3 0 3 2439.74 2319.14 159.40 o 5 0 3 87.37 128.59 35.68 o 7 0 3 37.25 92.33 51.90 o -8 1 3 88.94 207.98 56.32 o -7 1 3 356.54 402.27 76.24 o -6 1 3 56.32 77.92 21.84 o -5 1 3 1651.79 1746.43 67.24 o -4 1 3 222.58 247.56 25.47 o -3 1 3 1637.49 1640.75 61.30 o -2 1 3 1361.36 1458.64 43.15 o -1 1 3 8594.33 8927.83 136.02 o 0 1 3 8682.26 9148.77 150.72 o 1 1 3 11629.15 11787.81 166.52 o 2 1 3 17591.87 17124.22 335.79 o 3 1 3 1409.20 1325.20 65.44 o 4 1 3 19350.97 18973.49 266.02 o 5 1 3 2147.18 2073.48 79.03 o 6 1 3 11767.04 11697.28 230.42 o 7 1 3 508.15 674.65 59.79 o 8 1 3 8050.02 8459.52 427.98 o -8 2 3 273.09 296.34 67.74 o -7 2 3 8701.00 8897.87 216.84 o -6 2 3 1879.68 1837.51 75.45 o -5 2 3 12837.64 12862.57 209.22 o -4 2 3 7853.81 7645.08 138.87 o -3 2 3 13896.53 13566.60 196.79 o -2 2 3 12135.10 12116.46 179.25 o -1 2 3 16744.66 17045.16 228.06 o 0 2 3 22472.02 23760.60 302.00 o 1 2 3 5946.28 6052.35 102.20 o 2 2 3 12794.53 12795.03 190.79 o 3 2 3 4532.93 4508.48 92.24 o 4 2 3 8012.26 7944.80 143.09 o 5 2 3 1318.28 1345.80 56.65 o 6 2 3 3340.52 3306.13 120.52 o 7 2 3 120.19 179.71 39.75 o 8 2 3 408.30 469.66 111.64 o -8 3 3 1150.92 1088.28 147.57 o -7 3 3 1482.54 1521.60 98.00 o -6 3 3 2027.11 1951.84 86.90 o -5 3 3 4684.05 4639.71 111.25 o -4 3 3 4749.79 4692.60 96.80 o -3 3 3 13223.75 13341.40 167.43 o -2 3 3 4345.23 4375.93 84.28 o -1 3 3 22043.88 22364.44 299.77 o 0 3 3 6904.32 7129.32 117.97 o 1 3 3 24918.92 25861.43 335.75 o 2 3 3 12751.17 12754.80 203.36 o 3 3 3 15903.98 16081.63 265.60 o 4 3 3 5166.67 5022.26 122.53 o 5 3 3 4993.33 4812.55 127.08 o 6 3 3 4528.49 4628.40 130.37 o 7 3 3 1966.55 1897.39 104.05 o 8 3 3 2665.53 2695.24 163.99 o -7 4 3 975.61 713.21 119.32 o -6 4 3 2065.04 2045.63 88.93 o -5 4 3 2432.68 2591.84 80.76 o -4 4 3 7755.93 7568.96 134.15 o -3 4 3 2988.96 2937.64 113.40 o -2 4 3 17353.07 17455.07 236.07 o -1 4 3 5129.40 5293.75 98.78 o 0 4 3 11793.36 11249.25 206.38 o 1 4 3 8124.32 8006.15 163.15 o 2 4 3 16274.58 16060.78 364.80 o 3 4 3 7117.47 6891.97 165.90 o 4 4 3 10023.77 9801.50 191.68 o 5 4 3 5135.13 5272.72 135.62 o 6 4 3 2634.83 2586.02 95.47 o 7 4 3 3620.81 3575.84 399.29 o -7 5 3 1059.11 1143.28 148.98 o -6 5 3 7548.41 7692.86 180.41 o -5 5 3 1841.94 1927.08 81.64 o -4 5 3 8643.62 8718.96 165.27 o -3 5 3 4081.46 3985.90 98.25 o -2 5 3 10951.67 10769.17 179.10 o -1 5 3 9409.96 9346.38 143.16 o 0 5 3 6933.95 6814.25 144.15 o 1 5 3 8868.60 8421.48 134.41 o 2 5 3 2056.45 2108.05 65.51 o 3 5 3 5350.24 5196.41 113.49 o 4 5 3 1698.28 1565.70 71.30 o 5 5 3 2052.63 2070.23 82.52 o 6 5 3 287.02 314.41 40.93 o 7 5 3 1047.12 1209.14 110.58 o -6 6 3 300.87 366.28 70.37 o -5 6 3 44.79 105.73 31.48 o -4 6 3 799.91 840.80 60.72 o -3 6 3 766.11 856.15 57.82 o -2 6 3 1198.30 1197.87 60.43 o -1 6 3 1974.44 1878.83 74.25 o 0 6 3 1846.38 1887.21 75.79 o 1 6 3 5329.90 5264.25 116.10 o 2 6 3 965.32 981.15 66.70 o 3 6 3 7295.53 7044.87 172.45 o 4 6 3 961.21 989.85 64.78 o 5 6 3 7918.63 8083.84 202.70 o 6 6 3 589.59 601.47 81.54 o 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