#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/12/2011264.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_2011264_Fobs loop_ _publ_author_name 'Lee, Uk' 'Joo, Hea Chung' _publ_section_title ; Dineodymium dihydrogen \a-hexamolybdoplatinate(IV) tetradecahydrate, Nd~2~[H~2~\a-PtMo~6~O~24~]·14H~2~O ; _journal_issue 8 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first e311 _journal_page_last e312 _journal_volume 56 _journal_year 2000 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 109.780 _cell_angle_gamma 90.000 _cell_length_a 21.0789 _cell_length_b 10.3237 _cell_length_c 15.8637 _exptl_crystal_F_000 3136.00 _reflns_d_resolution_high 0.7709 _[local]_cod_data_source_file qa0346Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' NdPtMo6 POM' _shelx_refln_list_code 4 _shelx_f_calc_maximum 1068.79 _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+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -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 269697.78 214324.95 2354.36 o 4 0 0 314333.38 266785.63 3760.54 o 6 0 0 155394.50 151996.13 3573.61 o 8 0 0 1388.86 -2029.30 2029.30 o 10 0 0 119165.24 124689.87 3812.47 o 12 0 0 172916.08 177328.11 4763.77 o 14 0 0 302860.94 276609.13 6128.41 o 16 0 0 36726.50 35695.55 3174.81 o 18 0 0 27826.33 29230.66 2907.90 o 20 0 0 414794.31 410832.78 8620.90 o 22 0 0 18112.33 15193.80 2767.70 o 24 0 0 22216.81 25832.57 3172.73 o 1 1 0 7605.67 11078.07 954.42 o 3 1 0 1564.27 1228.59 1542.23 o 5 1 0 3806.89 5920.70 2066.69 o 7 1 0 215968.66 207474.75 4158.30 o 9 1 0 97326.60 103960.67 3487.41 o 11 1 0 113882.54 115149.87 3910.09 o 13 1 0 137648.00 135211.28 4420.01 o 15 1 0 3027.28 -903.53 1896.37 o 17 1 0 3276.80 3701.35 2139.39 o 19 1 0 6981.03 6556.28 2507.03 o 21 1 0 17504.96 17027.85 2749.01 o 23 1 0 1048.08 -2083.31 2083.31 o 25 1 0 3059.85 5695.34 2486.26 o 0 2 0 104052.30 121570.09 1919.22 o 2 2 0 35396.65 39520.49 1830.94 o 4 2 0 244.99 -97.62 1775.90 o 6 2 0 722426.38 679047.38 6780.61 o 8 2 0 409072.19 418164.81 6066.09 o 10 2 0 55074.32 53852.29 3139.50 o 12 2 0 88228.73 82601.08 3626.57 o 14 2 0 343310.72 344737.16 6941.58 o 16 2 0 8737.12 10537.00 2255.70 o 18 2 0 379.74 2086.42 2102.00 o 20 2 0 54773.88 48289.89 3969.29 o 22 2 0 736.09 -1585.85 2151.85 o 24 2 0 1180.64 3465.60 2474.83 o 1 3 0 178294.19 209337.89 3044.99 o 3 3 0 98876.68 95189.19 2653.46 o 5 3 0 57330.95 38997.06 2327.36 o 7 3 0 2740.46 5774.27 1881.83 o 9 3 0 4680.70 4973.55 1961.80 o 11 3 0 27434.95 29461.22 2771.86 o 13 3 0 33145.93 35102.55 3002.41 o 15 3 0 133780.30 147405.78 4894.63 o 17 3 0 29710.78 25383.92 2920.37 o 19 3 0 63060.38 62452.42 3938.13 o 21 3 0 11358.47 14170.84 2601.54 o 23 3 0 2186.09 1289.86 2416.68 o 25 3 0 17599.21 16659.17 2932.83 o 0 4 0 392527.63 392190.00 4297.47 o 2 4 0 979.71 -1512.11 1512.11 o 4 4 0 6261.59 7838.88 1692.82 o 6 4 0 95371.28 109599.92 3344.09 o 8 4 0 108571.30 112187.96 3746.00 o 10 4 0 35578.57 38513.11 2871.55 o 12 4 0 61935.04 66387.44 3439.63 o 14 4 0 55503.71 57182.88 3510.25 o 16 4 0 3284.20 5028.60 2138.35 o 18 4 0 13968.35 10323.06 2623.34 o 20 4 0 143279.59 144223.70 5689.11 o 22 4 0 25173.51 21165.38 3135.34 o 24 4 0 4180.98 3204.93 2468.60 o 1 5 0 26394.00 28830.82 1809.13 o 3 5 0 19857.86 23677.61 1975.30 o 5 5 0 111832.80 123011.59 3529.99 o 7 5 0 42894.11 41864.46 2686.70 o 9 5 0 84433.65 88890.45 3689.92 o 11 5 0 90801.48 101643.69 4132.34 o 13 5 0 46287.77 60624.60 3749.12 o 15 5 0 57844.39 59399.13 3839.47 o 17 5 0 1370.88 -2217.28 2217.28 o 19 5 0 7266.29 4340.05 2512.22 o 21 5 0 13919.92 9032.16 2677.35 o 23 5 0 2803.95 1727.09 2374.10 o 0 6 0 48854.05 51500.02 2208.97 o 2 6 0 41186.90 47756.09 2394.87 o 4 6 0 155887.41 162785.47 4080.41 o 6 6 0 103124.38 111484.87 3752.23 o 8 6 0 12955.15 12607.84 2169.50 o 10 6 0 3368.53 6424.39 2163.27 o 12 6 0 3043.70 -918.07 2320.09 o 14 6 0 77047.74 77436.43 4240.35 o 16 6 0 60781.32 67865.27 4166.61 o 18 6 0 36770.05 35820.18 3391.86 o 20 6 0 13108.89 14994.40 2971.25 o 22 6 0 7778.54 1704.24 2796.78 o 1 7 0 50779.31 59750.15 2549.61 o 3 7 0 26643.37 34168.91 2297.24 o 5 7 0 38120.40 42861.46 2707.47 o 7 7 0 24.23 -827.71 1904.68 o 9 7 0 26940.02 23619.45 2684.62 o 11 7 0 32048.36 29153.81 2960.87 o 13 7 0 5116.65 6638.33 2499.76 o 15 7 0 9218.81 7894.96 2595.30 o 17 7 0 20408.54 19139.20 3036.68 o 19 7 0 11082.51 10346.94 2848.71 o 21 7 0 28481.40 30349.17 3525.83 o 0 8 0 5160.05 3575.68 1533.92 o 2 8 0 14181.36 17163.90 2031.38 o 4 8 0 40695.88 43486.66 2771.86 o 6 8 0 27905.90 28621.04 2812.36 o 8 8 0 85660.87 95227.60 4137.53 o 10 8 0 128599.45 142905.81 5204.11 o 12 8 0 43557.24 46510.88 3960.98 o 14 8 0 7693.54 8160.82 2832.09 o 16 8 0 2107.47 5781.54 2519.49 o 18 8 0 1470.47 6322.61 2681.50 o 20 8 0 7686.88 12451.02 2869.48 o 1 9 0 3696.16 483.96 1677.24 o 3 9 0 19391.88 16135.75 2298.28 o 5 9 0 44840.01 46077.81 3008.64 o 7 9 0 558.22 1303.36 1867.29 o 9 9 0 14462.84 15399.43 2606.73 o 11 9 0 2331.00 2059.42 2313.86 o 13 9 0 3532.79 -507.84 2397.98 o 15 9 0 13889.62 15805.49 3024.22 o 17 9 0 259.43 -2067.73 2596.34 o 19 9 0 4543.88 5406.62 2691.89 o 0 10 0 111561.84 123321.07 4275.66 o 2 10 0 49163.32 48168.38 3153.00 o 4 10 0 22717.91 24270.61 2601.54 o 6 10 0 9504.02 7592.74 2266.09 o 8 10 0 818.20 6330.92 2254.66 o 10 10 0 1014.50 2973.33 2269.20 o 12 10 0 5265.46 8431.88 2755.24 o 14 10 0 46445.98 48121.65 4487.52 o 16 10 0 31656.49 30374.09 3919.44 o 1 11 0 9258.00 13771.00 2257.78 o 3 11 0 26492.98 26261.48 2720.97 o 5 11 0 3505.52 3873.74 2252.59 o 7 11 0 98.48 -2181.97 2181.97 o 9 11 0 3655.79 7043.36 2515.34 o 11 11 0 9404.79 9714.47 2866.36 o 13 11 0 14770.95 13651.57 3174.81 o 0 12 0 15326.90 15531.32 2500.80 o 2 12 0 1290.56 3472.87 2204.81 o 4 12 0 2417.47 -2222.47 2278.55 o 6 12 0 42012.95 45904.38 4073.14 o 8 12 0 35470.98 36681.13 3647.34 o 10 12 0 9418.10 13960.01 3053.30 o 1 13 0 11710.53 13629.76 2691.89 o 3 13 0 735.74 -2222.47 2222.47 o 5 13 0 17270.40 12434.40 2947.37 o -25 1 1 2681.33 2787.43 2258.82 o -23 1 1 58639.06 58591.14 4060.68 o -21 1 1 97390.98 95783.23 4771.04 o -19 1 1 9714.73 8575.20 2391.75 o -17 1 1 3249.10 3712.77 2150.81 o -15 1 1 127244.87 124857.07 4549.83 o -13 1 1 4072.61 6811.76 2059.42 o -11 1 1 2455.76 1467.45 1976.34 o -9 1 1 650025.94 638610.94 7628.05 o -7 1 1 259717.13 301097.84 4839.58 o -5 1 1 58216.19 62717.25 2428.10 o -3 1 1 224267.50 260677.98 2817.55 o -1 1 1 591162.31 534955.56 2806.13 o 1 1 1 122530.11 91313.37 1458.11 o 3 1 1 16583.57 15167.83 1496.53 o 5 1 1 566889.56 558562.56 5221.76 o 7 1 1 62006.75 64108.89 2593.23 o 9 1 1 557.19 1496.53 1770.71 o 11 1 1 315135.03 311804.13 5895.77 o 13 1 1 72083.01 70769.02 3386.67 o 15 1 1 44343.10 48236.93 3467.67 o 17 1 1 98872.11 100138.85 4436.63 o 19 1 1 112319.98 118573.92 4934.09 o 21 1 1 582.39 1214.05 2193.39 o 23 1 1 9663.19 7767.22 2422.91 o 25 1 1 85223.58 83392.44 5047.29 o -24 2 1 1565.18 329.22 2256.74 o -22 2 1 91.25 2948.41 2215.20 o -20 2 1 15693.41 15403.58 2616.07 o -18 2 1 248.19 2913.10 2077.07 o -16 2 1 42510.91 46203.47 3448.98 o -14 2 1 26.58 -1948.30 1948.30 o -12 2 1 412.28 -1931.68 1931.68 o -10 2 1 198524.98 212673.67 4977.71 o -8 2 1 31621.97 43439.93 2806.13 o -6 2 1 122801.36 138809.81 3325.40 o -4 2 1 15580.48 12189.31 1658.54 o -2 2 1 3900.84 3081.34 1204.70 o 0 2 1 45271.25 31792.73 1362.56 o 2 2 1 52017.51 42905.08 1721.89 o 4 2 1 146196.53 158942.89 3003.45 o 6 2 1 93616.59 117485.54 3047.07 o 8 2 1 30256.26 31436.52 2419.79 o 10 2 1 38128.81 40034.56 2795.74 o 12 2 1 3780.00 3019.03 1945.18 o 14 2 1 20433.88 19563.96 2548.57 o 16 2 1 5520.37 3953.71 2237.01 o 18 2 1 1579.35 5141.80 2043.84 o 20 2 1 3804.63 9339.56 2391.75 o 22 2 1 5867.85 1812.25 2641.00 o 24 2 1 13372.92 13844.74 2819.63 o -25 3 1 2666.07 4620.45 2484.18 o -23 3 1 40508.50 42347.39 3873.74 o -21 3 1 32604.13 31842.58 3239.20 o -19 3 1 5168.37 3211.16 2286.86 o -17 3 1 170433.17 172618.34 5723.38 o -15 3 1 218538.16 233944.98 6095.17 o -13 3 1 2048.98 2899.60 2093.69 o -11 3 1 7839.18 9041.50 2254.66 o -9 3 1 111630.02 122122.60 3848.82 o -7 3 1 6655.75 12952.63 1959.72 o -5 3 1 3239.44 7204.33 1579.61 o -3 3 1 354007.91 372678.97 4050.29 o -1 3 1 326579.69 337139.22 3585.03 o 1 3 1 19851.72 25228.14 1549.50 o 3 3 1 264276.53 274345.13 3739.77 o 5 3 1 263157.09 267745.22 4206.07 o 7 3 1 53084.63 46608.50 2459.26 o 9 3 1 43015.88 46519.19 2631.65 o 11 3 1 147381.86 150535.94 4503.10 o 13 3 1 35402.61 39772.86 3159.23 o 15 3 1 2105.13 969.99 2208.97 o 17 3 1 158660.48 171696.13 5644.45 o 19 3 1 45985.09 54161.78 3640.07 o 21 3 1 1877.87 9037.35 2320.09 o 23 3 1 14509.06 16080.71 2796.78 o -24 4 1 42280.51 44252.06 4188.42 o -22 4 1 34644.73 38692.77 3589.18 o -20 4 1 21910.05 20937.94 2975.41 o -18 4 1 53.30 -556.66 2177.81 o -16 4 1 14427.32 13966.25 2685.66 o -14 4 1 52260.12 62382.84 3684.73 o -12 4 1 35879.25 33219.68 3060.57 o -10 4 1 11221.79 9601.27 2084.34 o -8 4 1 11348.34 9820.41 1981.53 o -6 4 1 3671.38 5764.92 1659.58 o -4 4 1 162496.23 171058.47 3353.44 o -2 4 1 24420.11 20100.88 1622.19 o 0 4 1 98950.16 86118.60 2282.70 o 2 4 1 859.43 3022.14 1326.21 o 4 4 1 142.51 3490.52 1467.45 o 6 4 1 75462.02 81203.21 2894.40 o 8 4 1 6861.55 6745.30 1798.75 o 10 4 1 59527.00 61133.48 3141.57 o 12 4 1 2040.33 -1920.25 1920.25 o 14 4 1 2476.47 5109.60 2262.97 o 16 4 1 99260.60 98540.55 4501.02 o 18 4 1 5086.11 7335.19 2449.91 o 20 4 1 105214.41 103633.53 4937.21 o 22 4 1 12586.89 9852.60 2712.66 o 24 4 1 4979.59 4660.95 2451.99 o -23 5 1 105626.34 104056.22 5419.09 o -21 5 1 14737.58 13904.97 2965.02 o -19 5 1 30063.56 32339.00 3251.66 o -17 5 1 12631.34 12057.41 2643.08 o -15 5 1 39398.55 40952.63 3625.53 o -13 5 1 16665.65 19164.12 2821.71 o -11 5 1 215024.95 232338.38 5859.43 o -9 5 1 336663.88 367337.81 6599.90 o -7 5 1 967.18 -258.60 1594.15 o -5 5 1 3981.11 3406.40 1522.50 o -3 5 1 171526.08 169027.09 3361.74 o -1 5 1 5730.58 7347.65 1360.48 o 1 5 1 72426.19 79240.38 2463.41 o 3 5 1 87942.59 89202.02 2796.78 o 5 5 1 43436.30 42152.14 2286.86 o 7 5 1 44734.17 51328.65 2611.92 o 9 5 1 304454.22 300218.19 5977.82 o 11 5 1 240374.16 247408.59 5913.43 o 13 5 1 1061.96 4329.66 2194.43 o 15 5 1 9834.33 7212.64 2451.99 o 17 5 1 37638.24 36317.64 3405.36 o 19 5 1 3378.86 4653.68 2458.22 o 21 5 1 192.06 -980.38 2368.90 o 23 5 1 26370.43 32828.16 3392.90 o -22 6 1 8684.29 15624.79 2935.94 o -20 6 1 9943.09 7913.65 2767.70 o -18 6 1 18131.28 17424.57 2942.18 o -16 6 1 16317.17 18769.48 2952.56 o -14 6 1 32030.18 34314.30 3431.33 o -12 6 1 202.28 5303.81 2351.25 o -10 6 1 96457.66 104687.66 4159.34 o -8 6 1 7152.91 10518.30 1926.49 o -6 6 1 100612.05 112357.24 3485.33 o -4 6 1 18072.28 18820.37 1838.21 o -2 6 1 10324.59 9148.47 1466.41 o 0 6 1 16876.27 17132.74 1600.39 o 2 6 1 124736.88 131572.25 3381.48 o 4 6 1 118031.20 124596.40 3501.95 o 6 6 1 49027.66 51644.37 2648.27 o 8 6 1 1455.53 -1609.73 1609.73 o 10 6 1 41026.77 50063.71 3043.95 o 12 6 1 24033.45 23703.57 2762.51 o 14 6 1 55652.54 55697.78 4045.10 o 16 6 1 117.33 3096.92 2160.16 o 18 6 1 1385.64 -1799.78 2476.91 o 20 6 1 527.00 6780.61 2682.54 o 22 6 1 58997.37 53941.61 4503.10 o -21 7 1 595.63 719.71 2520.53 o -19 7 1 18042.26 17553.35 3003.45 o -17 7 1 217011.03 208209.00 7184.60 o -15 7 1 51915.51 64959.45 4304.74 o -13 7 1 17111.51 16645.67 2730.31 o -11 7 1 597.88 3484.29 2184.04 o -9 7 1 28508.10 30160.15 2904.79 o -7 7 1 6029.93 8498.35 1868.33 o -5 7 1 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9221.15 9718.63 2070.84 o -6 10 1 5385.55 6706.87 1763.44 o -4 10 1 4108.26 2783.28 1720.86 o -2 10 1 34201.96 33380.66 2727.20 o 0 10 1 123.42 3243.35 1665.81 o 2 10 1 80112.15 87974.47 3855.05 o 4 10 1 9859.83 8892.99 2204.81 o 6 10 1 68094.43 68203.84 3944.36 o 8 10 1 6387.97 3043.95 2299.32 o 10 10 1 14607.79 17479.62 2675.27 o 12 10 1 198.43 -696.86 2132.12 o 14 10 1 5414.34 -816.29 2722.01 o 16 10 1 1355.21 1707.35 2862.21 o -15 11 1 26968.01 20426.98 3377.32 o -13 11 1 6108.97 4231.00 2771.86 o -11 11 1 4959.85 -2180.93 2180.93 o -9 11 1 54510.55 53196.98 3683.69 o -7 11 1 94566.46 95390.66 4367.05 o -5 11 1 16477.60 13907.05 2312.82 o -3 11 1 1399.83 3253.74 1738.51 o -1 11 1 3138.54 4050.29 1856.90 o 1 11 1 442.41 4695.23 1943.10 o 3 11 1 39712.50 32896.70 3056.41 o 5 11 1 85340.62 87967.20 4381.59 o 7 11 1 22279.26 21171.62 2931.79 o 9 11 1 734.27 -2241.16 2241.16 o 11 11 1 16735.03 22349.32 3137.42 o 13 11 1 40280.94 41064.79 4036.79 o -10 12 1 506.43 3623.46 2259.86 o -8 12 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