#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/53/2225366.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_2225366_Fobs loop_ _publ_author_name 'Lu, Yu-kun' 'Xu, Ji-qing' 'Yu, Hai-hui' _publ_section_title ; Tris(piperazinediium) phosphatododecamolybo(V,VI)phosphate ; _journal_coeditor_code SI2235 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m263 _journal_page_last m264 _journal_volume 66 _journal_year 2010 _space_group_IT_number 167 _symmetry_space_group_name_Hall '-R 3 2"c' _symmetry_space_group_name_H-M 'R -3 c :H' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _cell_length_a 17.8897 _cell_length_b 17.8897 _cell_length_c 23.5997 _exptl_crystal_F_000 5934.00 _reflns_d_resolution_high 0.8135 _[local]_cod_data_source_file si2235Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' h in C2/c R-3c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 1668.48 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' 'y, x, -z+1/2' '-x, -x+y, -z+1/2' 'x-y, -y, -z+1/2' 'x+2/3, y+1/3, z+1/3' '-y+2/3, x-y+1/3, z+1/3' '-x+y+2/3, -x+1/3, z+1/3' 'y+2/3, x+1/3, -z+5/6' '-x+2/3, -x+y+1/3, -z+5/6' 'x-y+2/3, -y+1/3, -z+5/6' 'x+1/3, y+2/3, z+2/3' '-y+1/3, x-y+2/3, z+2/3' '-x+y+1/3, -x+2/3, z+2/3' 'y+1/3, x+2/3, -z+7/6' '-x+1/3, -x+y+2/3, -z+7/6' 'x-y+1/3, -y+2/3, -z+7/6' '-x, -y, -z' 'y, -x+y, -z' 'x-y, x, -z' '-y, -x, z-1/2' 'x, x-y, z-1/2' '-x+y, y, z-1/2' '-x+2/3, -y+1/3, -z+1/3' 'y+2/3, -x+y+1/3, -z+1/3' 'x-y+2/3, x+1/3, -z+1/3' '-y+2/3, -x+1/3, z-1/6' 'x+2/3, x-y+1/3, z-1/6' '-x+y+2/3, y+1/3, z-1/6' '-x+1/3, -y+2/3, -z+2/3' 'y+1/3, -x+y+2/3, -z+2/3' 'x-y+1/3, x+2/3, -z+2/3' '-y+1/3, -x+2/3, z+1/6' 'x+1/3, x-y+2/3, z+1/6' '-x+y+1/3, y+2/3, z+1/6' 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 2 0 707520.69 714724.31 16559.21 o 0 3 0 338357.50 349578.03 8450.82 o -2 4 0 246801.38 252967.45 8517.54 o -1 5 0 13796.03 13770.23 296.97 o -3 6 0 64747.72 62195.57 1430.82 o 0 6 0 23473.41 22738.27 364.27 o -2 7 0 1767.24 1392.87 71.41 o -4 8 0 31245.05 34450.27 1187.26 o -1 8 0 187431.78 196365.39 3224.78 o -3 9 0 293315.16 296550.78 5660.40 o 0 9 0 115715.64 122626.75 3042.07 o -5 10 0 623194.50 634890.44 17063.63 o -2 10 0 193818.11 188849.72 3593.72 o -4 11 0 366537.63 369151.84 6763.41 o -1 11 0 6733.84 5559.46 194.21 o -6 12 0 5033.39 6032.83 271.48 o -3 12 0 9022.94 9648.40 279.78 o 0 12 0 109560.74 109112.02 2904.52 o -5 13 0 11297.00 11248.34 403.82 o -2 13 0 10311.26 9678.78 282.83 o -7 14 0 1362.32 1763.06 206.47 o -4 14 0 22470.65 22100.24 422.23 o -1 14 0 935.87 1097.33 120.28 o -6 15 0 10.75 70.98 83.84 o -3 15 0 162020.09 160506.14 3540.98 o 0 15 0 3485.22 3541.49 323.83 o -8 16 0 51576.93 52251.24 2064.37 o -5 16 0 5888.07 5824.32 262.48 o -2 16 0 76209.12 73180.30 2474.65 o -7 17 0 17141.87 17358.21 522.08 o -4 17 0 54639.41 52852.39 1322.25 o -1 17 0 4222.70 4141.04 267.18 o -9 18 0 71645.31 68273.36 1320.61 o -6 18 0 19125.72 17884.93 457.29 o -3 18 0 420.29 636.45 153.56 o 0 18 0 42.57 -26.80 182.23 o -8 19 0 6268.52 6289.40 329.13 o -5 19 0 3137.03 3001.38 276.16 o -2 19 0 750.39 751.06 198.19 o -10 20 0 3371.93 3223.76 385.95 o -7 20 0 204039.39 205283.28 5778.11 o -4 20 0 5355.54 5967.16 654.42 o -9 21 0 24486.93 23557.68 701.02 o -6 21 0 863.33 897.63 209.39 o -2 3 1 455.09 526.33 39.75 o -1 4 1 302851.72 316585.38 5824.06 o -3 5 1 6649.56 6625.42 220.55 o -5 6 1 59083.53 58934.75 956.98 o -2 6 1 389063.41 381022.19 7307.57 o -4 7 1 2777.42 2785.65 130.69 o -1 7 1 123290.91 134322.66 2074.93 o -6 8 1 90853.47 85083.73 1507.59 o -3 8 1 202165.14 214016.95 4715.60 o -8 9 1 3463.03 3756.45 135.83 o -5 9 1 186537.06 191776.88 3850.89 o -2 9 1 478025.34 479777.00 9498.90 o -7 10 1 539113.50 532778.94 9669.11 o -4 10 1 865742.06 858703.56 16511.61 o -1 10 1 2947.01 2718.17 112.04 o -9 11 1 488496.81 466025.13 8462.19 o -6 11 1 212727.45 220022.16 4572.69 o -3 11 1 251410.58 251889.73 4220.05 o -11 12 1 29123.06 28068.28 561.39 o -8 12 1 18905.16 17695.04 404.11 o -5 12 1 114348.77 114430.52 2558.76 o -2 12 1 12.81 401.59 81.60 o -10 13 1 7125.49 7055.55 218.47 o -7 13 1 42332.98 41728.77 1151.72 o -4 13 1 43460.81 42333.94 1130.01 o -1 13 1 88847.78 88451.78 1747.80 o -12 14 1 28.94 235.86 80.19 o -9 14 1 12554.26 11798.17 295.23 o -6 14 1 98143.72 98753.38 2254.75 o -3 14 1 168720.48 170250.58 2560.74 o -14 15 1 45558.66 41811.61 1614.67 o -11 15 1 6795.64 6810.55 250.20 o -8 15 1 113808.40 114773.31 2533.84 o -5 15 1 2753.14 2996.82 185.21 o -2 15 1 18232.64 17219.08 656.39 o -13 16 1 232964.05 232749.83 7572.73 o -10 16 1 1682.67 1472.22 166.23 o -7 16 1 94755.52 95993.87 2079.95 o -4 16 1 30780.94 31002.09 629.99 o -1 16 1 33072.39 30751.90 1142.03 o -15 17 1 49466.98 48069.27 1484.34 o -12 17 1 10686.19 10295.42 385.29 o -9 17 1 30410.90 29356.32 939.19 o -6 17 1 490.38 415.48 108.14 o -3 17 1 231457.44 227097.30 8926.14 o -17 18 1 71757.73 68606.37 2353.71 o -14 18 1 46881.40 44090.96 972.41 o -11 18 1 42107.67 41596.48 831.70 o -8 18 1 1880.66 2199.24 219.15 o -5 18 1 4457.17 4368.59 287.11 o -2 18 1 2165.65 2293.05 246.44 o -16 19 1 41157.49 39765.11 1618.32 o -13 19 1 80508.98 79738.13 1861.82 o -10 19 1 25.75 75.55 116.27 o -7 19 1 197103.70 199052.05 3930.97 o -4 19 1 6553.93 6027.78 424.63 o -1 19 1 1193.17 1235.32 249.50 o -15 20 1 20736.55 20052.73 1005.96 o -12 20 1 1278.41 1790.17 254.26 o -9 20 1 21797.59 20829.26 567.38 o -6 20 1 94358.48 92485.78 2749.37 o -3 20 1 29472.85 29179.90 1061.81 o -14 21 1 2311.53 2230.10 274.02 o -11 21 1 25994.69 24218.96 706.46 o -8 21 1 47755.48 46705.31 1249.71 o -5 21 1 44077.21 46136.69 1088.85 o 0 1 2 1026426.88 931567.81 85695.05 o -2 2 2 2005.55 4479.54 772.89 o -1 3 2 136744.97 145566.72 2482.29 o -3 4 2 420345.19 411808.50 12614.99 o 0 4 2 2485263.00 2331195.50 43894.91 o -5 5 2 2715.90 4184.89 325.63 o -2 5 2 100973.26 101108.97 1702.75 o -4 6 2 38225.02 34340.43 665.79 o -1 6 2 1270769.63 1190576.00 20047.77 o -6 7 2 45783.93 39549.45 770.44 o -3 7 2 1964.05 2216.42 84.07 o 0 7 2 70669.34 76276.89 1644.53 o -8 8 2 64810.50 63956.50 1574.74 o -5 8 2 126973.63 130077.52 2637.82 o -2 8 2 42383.08 45248.95 587.54 o -7 9 2 120712.98 122182.16 1936.16 o -4 9 2 443.27 385.74 59.69 o -1 9 2 87156.37 85117.75 1165.17 o -9 10 2 316867.66 308598.88 5870.43 o -6 10 2 166133.59 165281.14 3163.68 o -3 10 2 61442.23 61905.59 1139.83 o 0 10 2 279849.56 281991.66 6045.15 o -11 11 2 4221.26 3894.77 218.87 o -8 11 2 487221.41 482197.63 6806.67 o -5 11 2 14859.89 16489.02 398.56 o -2 11 2 1556.98 1391.87 107.51 o -10 12 2 20737.22 20045.55 369.24 o -7 12 2 27225.30 26567.05 611.33 o -4 12 2 46811.25 47676.63 877.71 o -1 12 2 17027.34 16951.37 325.63 o -12 13 2 12979.91 13117.60 305.04 o -9 13 2 43749.38 41454.53 993.17 o -6 13 2 31014.24 30930.99 844.69 o -3 13 2 11958.02 11845.09 285.32 o 0 13 2 914.74 709.27 154.52 o -14 14 2 47787.95 44787.96 2764.83 o -11 14 2 25701.34 22396.79 724.89 o -8 14 2 30031.46 29270.66 513.24 o -5 14 2 3318.93 3281.07 181.25 o -2 14 2 258447.58 258734.56 5349.13 o -13 15 2 3388.95 3317.65 231.12 o -10 15 2 46391.39 46808.54 868.90 o -7 15 2 264854.84 273479.59 5984.60 o -4 15 2 99816.32 96832.93 2350.60 o -1 15 2 8743.35 8416.55 258.65 o -15 16 2 5947.53 5944.21 324.12 o -12 16 2 60.95 89.52 100.88 o -9 16 2 47484.83 46758.25 943.03 o -6 16 2 39.22 119.94 86.83 o -3 16 2 234365.61 238021.17 4239.08 o 0 16 2 67156.16 63839.27 2705.19 o -17 17 2 52488.98 49785.30 2316.54 o -14 17 2 4193.45 3902.11 264.51 o -11 17 2 57189.89 54159.77 1175.42 o -8 17 2 8934.86 8235.89 310.06 o -5 17 2 38.17 185.43 103.74 o -2 17 2 1742.79 2228.26 207.84 o -16 18 2 31547.85 30063.03 952.58 o -13 18 2 514.63 559.41 146.86 o -10 18 2 7618.48 7209.53 304.56 o -7 18 2 16634.01 15943.87 432.92 o -4 18 2 3450.91 3234.92 259.33 o -1 18 2 18932.02 18404.57 620.30 o -18 19 2 91301.40 91613.88 2563.95 o -15 19 2 2512.06 2669.33 252.21 o -12 19 2 96708.89 91054.13 2701.77 o -9 19 2 33361.87 34191.07 691.82 o -6 19 2 48.23 109.99 124.68 o -3 19 2 853.44 1399.72 241.33 o 0 19 2 11424.89 11242.94 1130.11 o -17 20 2 13649.22 13639.02 628.40 o -14 20 2 25366.15 24523.37 1028.35 o -11 20 2 51098.07 48091.16 1103.73 o -8 20 2 26650.56 25435.73 625.09 o -5 20 2 11583.09 10560.05 481.39 o -16 21 2 21216.44 23805.16 1175.00 o -13 21 2 165229.61 164050.56 3600.77 o -10 21 2 2643.80 2504.02 294.86 o -7 21 2 501.61 693.28 203.22 o -1 2 3 123.63 368.44 43.27 o -2 4 3 66405.48 66793.07 1121.76 o -4 5 3 221162.86 209944.64 5076.58 o -1 5 3 972047.13 964472.50 16439.95 o -3 6 3 35113.74 32384.54 479.11 o -5 7 3 104147.01 99813.36 2198.51 o -2 7 3 508754.81 515736.03 9355.53 o -7 8 3 33043.71 33116.47 594.23 o -4 8 3 171.22 489.51 74.16 o -1 8 3 110779.52 115949.09 1916.13 o -6 9 3 22605.25 22056.21 392.06 o -3 9 3 26273.85 24531.92 489.91 o -8 10 3 364576.66 351623.53 6376.27 o -5 10 3 20215.19 21739.81 380.84 o -2 10 3 136987.58 137882.52 2078.27 o -10 11 3 390603.63 386382.41 6929.57 o -7 11 3 14084.51 12753.06 282.71 o -4 11 3 38580.89 38916.57 605.72 o -1 11 3 78225.36 77997.07 1048.86 o -9 12 3 539468.75 526385.56 10142.25 o -6 12 3 16681.35 16714.76 424.79 o -3 12 3 25151.05 25301.13 438.21 o -11 13 3 2764.91 2752.86 156.28 o -8 13 3 3338.37 3579.85 170.12 o -5 13 3 39668.11 37856.19 739.63 o -2 13 3 362846.91 366510.38 6236.02 o -13 14 3 31215.09 29790.44 711.26 o -10 14 3 766.56 844.15 115.76 o -7 14 3 164040.08 167288.45 3451.98 o -4 14 3 64118.73 65649.52 1366.52 o -1 14 3 143942.00 143118.27 3235.19 o -12 15 3 54094.09 50351.49 1429.11 o -9 15 3 2772.12 2295.12 173.91 o -6 15 3 196304.45 197305.28 4185.02 o -3 15 3 244574.44 249777.64 5844.67 o -14 16 3 7809.94 7504.75 328.79 o -11 16 3 4552.99 4316.01 241.42 o -8 16 3 105959.23 106280.06 2435.13 o -5 16 3 7263.13 7147.79 285.02 o -2 16 3 30.29 411.78 114.64 o -16 17 3 44223.75 43813.04 1076.89 o -13 17 3 16432.30 15851.47 608.25 o -10 17 3 1724.26 2521.73 213.50 o -7 17 3 23944.38 23577.97 629.83 o -4 17 3 314.08 350.91 113.87 o -1 17 3 17645.46 18039.90 731.95 o -15 18 3 34676.07 33031.27 1041.14 o -12 18 3 3652.14 3491.67 256.58 o -9 18 3 9865.91 9610.92 343.87 o -6 18 3 4987.37 5441.86 284.67 o -3 18 3 63.09 780.05 185.08 o -17 19 3 233831.56 247849.77 5992.97 o -14 19 3 6271.32 6266.79 335.37 o -11 19 3 58075.25 56026.21 1907.48 o -8 19 3 4115.90 4680.47 279.05 o -5 19 3 1071.67 1064.48 192.82 o -2 19 3 43067.54 43602.55 1464.51 o -16 20 3 16518.38 16693.40 555.55 o -13 20 3 17843.08 17342.58 513.63 o -10 20 3 10666.25 10226.23 462.06 o -7 20 3 6854.44 6507.49 356.71 o -4 20 3 21703.23 22123.49 1131.99 o -15 21 3 11653.27 11359.47 443.29 o -12 21 3 188737.31 187960.80 3726.31 o -9 21 3 50813.55 50607.27 1239.61 o -6 21 3 1962.14 2054.34 284.45 o -1 1 4 228268.13 244386.84 4079.25 o 0 2 4 467025.16 483035.34 17869.26 o -2 3 4 516809.78 506552.88 12387.69 o -4 4 4 1066003.25 990454.94 44860.07 o -1 4 4 108443.97 111363.25 2127.51 o -3 5 4 342604.66 345067.31 9044.40 o 0 5 4 1239570.75 1219869.25 23106.32 o -5 6 4 399028.94 373262.84 7371.00 o -2 6 4 325369.50 336475.94 5410.53 o -7 7 4 63798.76 61765.55 1339.10 o -4 7 4 37530.18 36370.38 607.15 o -1 7 4 134667.55 146851.89 2183.30 o -6 8 4 103325.60 102965.93 1681.21 o -3 8 4 130588.45 128034.17 1942.64 o 0 8 4 124255.45 120367.52 2796.18 o -8 9 4 817.15 1009.87 78.24 o -5 9 4 202804.78 207148.89 3996.72 o -2 9 4 7.39 452.23 63.93 o -10 10 4 53087.87 51279.00 1105.33 o -7 10 4 7006.90 6095.16 165.16 o -4 10 4 66963.08 68199.54 1530.46 o -1 10 4 90107.91 93522.13 1381.46 o -9 11 4 122566.30 121936.55 2000.08 o -6 11 4 111827.57 113773.81 2172.35 o -3 11 4 74273.34 75995.15 1493.63 o 0 11 4 2192.29 2004.24 263.05 o -11 12 4 11626.30 11600.04 322.20 o -8 12 4 15333.91 15187.48 428.93 o -5 12 4 234562.47 243545.52 4045.08 o -2 12 4 34821.20 34482.30 504.98 o -13 13 4 1642.52 2439.57 274.39 o -10 13 4 2851.68 2940.33 152.00 o -7 13 4 19357.48 19188.68 402.53 o -4 13 4 6035.23 6196.33 205.35 o -1 13 4 8125.07 8129.51 234.61 o -12 14 4 91218.22 88907.76 2501.49 o -9 14 4 1929.28 1876.03 150.00 o -6 14 4 101896.93 105578.59 2316.17 o -3 14 4 40380.80 40002.57 833.92 o 0 14 4 63940.72 62971.21 1484.84 o -14 15 4 10724.45 11184.79 413.45 o -11 15 4 17.23 124.74 93.10 o -8 15 4 666744.25 679458.81 15962.93 o -5 15 4 939.03 1022.41 144.49 o -2 15 4 37611.20 36652.46 840.34 o -16 16 4 11193.13 11476.60 1086.54 o -13 16 4 24234.29 22863.16 759.27 o -10 16 4 330.32 300.32 111.47 o -7 16 4 184123.19 187703.28 4808.48 o -4 16 4 0.59 3.49 91.28 o -1 16 4 33435.40 33364.66 652.03 o -15 17 4 3732.96 3776.71 267.57 o -12 17 4 32001.17 30561.58 886.05 o -9 17 4 24024.58 23435.17 508.77 o -6 17 4 55559.80 56966.54 1418.09 o -3 17 4 752.78 1382.65 176.11 o 0 17 4 4442.53 4624.77 595.24 o -17 18 4 41692.11 42766.22 911.06 o -14 18 4 34971.06 33481.53 1425.81 o -11 18 4 19744.48 18882.41 461.43 o -8 18 4 6525.02 7770.63 355.67 o -5 18 4 81130.30 79156.77 2170.01 o -2 18 4 9715.59 10881.41 508.56 o -16 19 4 0.91 -86.89 124.89 o -13 19 4 1272.64 1312.54 198.69 o -10 19 4 21195.43 20592.62 809.09 o -7 19 4 6348.01 6062.77 304.03 o -4 19 4 16802.43 17735.30 711.54 o -1 19 4 57570.66 57083.14 3127.04 o -15 20 4 26072.96 24523.27 615.82 o -12 20 4 61472.82 60512.40 1536.83 o -9 20 4 15417.05 14509.39 534.39 o -6 20 4 3797.43 3692.48 296.41 o -3 20 4 53858.57 54715.57 3036.86 o -14 21 4 5038.42 4924.26 330.88 o -11 21 4 23.95 43.41 144.58 o -8 21 4 42731.76 40954.01 1271.18 o -1 3 5 15106.89 14264.62 345.06 o -3 4 5 274403.59 266980.78 6375.00 o -2 5 5 1756.23 2280.42 88.44 o -4 6 5 210831.14 185249.94 3877.79 o -1 6 5 42212.59 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