#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/54/2225400.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_2225400_Fobs loop_ _publ_author_name 'Hao, Lujiang' 'Liu, Tongjun' 'Chen, Jiangkui' 'Zhang, Xiaofei' _publ_section_title ; Bis{tris[3-(2-pyridyl)-1H-pyrazole]iron(II)} dodecamolybdo(V,VI)phosphate hexahydrate ; _journal_coeditor_code WM2304 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m283 _journal_page_last m284 _journal_volume 66 _journal_year 2010 _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 104.295 _cell_angle_gamma 90.000 _cell_length_a 18.6816 _cell_length_b 16.2224 _cell_length_c 27.6405 _exptl_crystal_F_000 5628.00 _reflns_d_resolution_high 0.8409 _[local]_cod_data_source_file wm2304Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' z in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 1582.83 _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 1092783.25 1203409.00 7704.09 o 4 0 0 279229.59 267618.75 1656.98 o 6 0 0 133248.08 137435.09 1366.58 o 8 0 0 71638.92 59992.79 1050.56 o 10 0 0 11692.09 11897.77 623.50 o 12 0 0 171869.11 168857.84 2203.61 o 14 0 0 41689.18 40373.85 1229.92 o 16 0 0 9.30 42.90 260.18 o 18 0 0 113343.48 112750.03 2925.33 o 20 0 0 761.82 -175.49 321.96 o 1 1 0 3013.10 4569.50 145.20 o 3 1 0 43153.75 40779.93 381.76 o 5 1 0 148172.55 155539.59 2669.10 o 7 1 0 6332.46 4946.10 256.20 o 9 1 0 32395.32 32538.35 606.77 o 11 1 0 142746.14 142207.92 2485.46 o 13 1 0 104976.98 106079.84 3589.27 o 15 1 0 1888.85 2284.62 274.95 o 17 1 0 11168.47 11052.87 466.37 o 19 1 0 350.12 -140.55 221.05 o 21 1 0 153.13 -252.46 252.46 o 0 2 0 303444.72 369924.22 2656.29 o 4 2 0 4174.58 5086.40 150.79 o 6 2 0 322159.00 338512.53 10330.47 o 8 2 0 870.03 1058.82 160.07 o 10 2 0 10443.27 11084.85 438.90 o 12 2 0 40168.07 39899.65 687.33 o 14 2 0 12352.19 12828.91 654.24 o 16 2 0 15.10 -116.56 172.59 o 18 2 0 5435.00 4235.92 424.08 o 20 2 0 10837.68 11796.68 515.24 o 1 3 0 29617.17 28595.02 808.54 o 3 3 0 3773.56 3891.02 125.75 o 5 3 0 27.67 764.64 193.61 o 7 3 0 619.63 703.62 238.32 o 9 3 0 4.86 151.08 124.09 o 11 3 0 23566.60 23660.38 716.33 o 13 3 0 14029.01 12619.09 445.98 o 15 3 0 6476.91 6030.05 390.45 o 17 3 0 279.75 62.34 198.68 o 19 3 0 7269.91 6405.67 464.29 o 21 3 0 2953.02 2858.53 410.74 o 0 4 0 533582.31 501255.59 25563.55 o 2 4 0 124917.38 112418.39 2782.50 o 8 4 0 60231.88 63781.79 1347.57 o 10 4 0 92929.60 92546.45 1039.61 o 12 4 0 12910.39 12875.41 441.46 o 14 4 0 24.39 261.66 222.12 o 16 4 0 94.77 332.70 235.10 o 18 4 0 284.83 148.93 311.16 o 20 4 0 2039.42 1426.84 354.42 o 1 5 0 62655.20 62601.00 955.10 o 3 5 0 157742.20 147707.03 4439.33 o 5 5 0 12530.45 11248.58 488.21 o 7 5 0 92.39 96.53 124.77 o 9 5 0 8877.37 8437.73 431.03 o 11 5 0 1753.80 1694.50 216.13 o 13 5 0 4423.61 5197.02 356.01 o 15 5 0 2183.10 1638.15 295.62 o 17 5 0 23977.17 23918.52 977.18 o 19 5 0 826.67 481.72 309.12 o 0 6 0 71503.63 62320.85 3950.27 o 2 6 0 7824.17 6642.21 159.00 o 4 6 0 40595.59 37431.42 1086.10 o 6 6 0 15154.66 14691.33 584.17 o 8 6 0 65290.39 68148.27 886.39 o 10 6 0 80434.95 87250.94 2364.65 o 12 6 0 16751.67 17323.85 683.04 o 14 6 0 1699.71 1333.31 266.31 o 16 6 0 11859.31 12519.00 677.81 o 18 6 0 181.62 -298.52 298.52 o 20 6 0 13315.32 15555.03 698.91 o 1 7 0 29877.17 31127.15 729.82 o 3 7 0 9879.41 8851.01 256.48 o 5 7 0 24147.16 24289.67 817.35 o 7 7 0 37075.21 34822.06 583.80 o 9 7 0 50887.25 56345.66 612.50 o 11 7 0 724.84 732.98 195.59 o 13 7 0 5075.11 4031.41 423.19 o 15 7 0 3452.76 2810.03 404.20 o 17 7 0 1557.33 1742.36 318.81 o 19 7 0 359.20 709.11 336.15 o 0 8 0 267005.56 264834.56 5427.88 o 2 8 0 22825.74 23908.98 313.15 o 4 8 0 42887.84 45448.95 1068.66 o 6 8 0 6253.16 5903.36 347.65 o 8 8 0 123756.28 128479.09 2412.92 o 10 8 0 50272.84 54781.00 975.64 o 12 8 0 17135.54 16987.45 1840.61 o 14 8 0 50495.72 51625.20 3301.14 o 16 8 0 9459.34 8984.89 655.10 o 18 8 0 6568.35 7561.44 632.77 o 1 9 0 4129.60 4765.50 186.85 o 3 9 0 175740.11 185930.30 2973.29 o 5 9 0 190241.67 191612.77 4847.22 o 7 9 0 3998.60 3807.15 241.14 o 9 9 0 7268.05 8177.31 361.34 o 11 9 0 6.45 -455.96 478.30 o 13 9 0 19969.79 21390.87 777.34 o 17 9 0 1009.57 544.70 369.22 o 19 9 0 896.87 866.28 438.90 o 0 10 0 5581.59 6012.70 670.48 o 2 10 0 169114.56 163940.16 3251.80 o 4 10 0 99031.76 94371.97 1575.95 o 6 10 0 86022.22 83598.91 1851.01 o 8 10 0 75.04 76.87 150.68 o 10 10 0 4487.83 3696.68 395.90 o 12 10 0 193.23 -252.39 252.39 o 14 10 0 86467.10 90590.63 5722.55 o 16 10 0 40064.52 40586.66 3181.57 o 18 10 0 1652.22 893.30 602.15 o 1 11 0 58651.47 54098.02 819.41 o 3 11 0 32796.17 36163.94 555.90 o 5 11 0 7095.71 5442.88 241.29 o 7 11 0 11.25 59.62 148.15 o 9 11 0 37882.43 39978.37 764.55 o 11 11 0 18530.17 19551.48 740.21 o 13 11 0 271.69 223.05 313.59 o 15 11 0 6712.84 8897.51 1182.94 o 17 11 0 1117.22 76.51 901.09 o 0 12 0 7.84 -70.27 320.29 o 2 12 0 30.36 230.94 158.69 o 4 12 0 602.33 1334.59 189.37 o 6 12 0 11223.62 10343.38 470.21 o 8 12 0 21264.64 21508.18 651.20 o 10 12 0 30883.38 29174.62 955.82 o 12 12 0 369.52 518.85 318.02 o 14 12 0 2703.77 2871.69 546.63 o 16 12 0 4909.79 5077.35 811.41 o 1 13 0 18.11 81.41 158.24 o 3 13 0 13188.39 14253.68 424.89 o 5 13 0 14046.44 13991.63 537.13 o 7 13 0 91.17 78.27 268.08 o 9 13 0 8575.90 8099.72 487.55 o 11 13 0 642.92 727.89 346.81 o 13 13 0 540.60 369.79 364.71 o 15 13 0 1468.26 1306.79 683.29 o 0 14 0 7494.64 7708.68 627.77 o 2 14 0 198.14 -145.43 229.55 o 4 14 0 613.59 1082.83 267.03 o 6 14 0 37.06 -224.71 224.71 o 8 14 0 13701.95 15320.78 609.79 o 10 14 0 18755.99 18695.83 818.20 o 12 14 0 8540.59 9486.81 681.18 o 14 14 0 9873.36 9508.47 711.43 o 1 15 0 1069.84 952.28 261.82 o 3 15 0 2521.03 3008.40 337.07 o 5 15 0 19113.37 22367.25 679.83 o 7 15 0 2505.73 3153.81 376.68 o 9 15 0 4.77 20.14 297.40 o 11 15 0 10.81 269.68 409.97 o 13 15 0 6353.75 6663.38 630.58 o 0 16 0 1035.60 1392.20 546.63 o 2 16 0 4482.75 4080.21 379.99 o 4 16 0 4967.13 5376.92 434.86 o 6 16 0 29441.60 31776.07 1034.03 o 8 16 0 192.13 117.09 298.97 o 10 16 0 957.64 1056.71 409.49 o 12 16 0 64.26 -207.81 400.77 o 1 17 0 2625.44 1975.78 623.50 o 3 17 0 700.88 139.88 585.07 o 5 17 0 4471.07 5504.55 461.87 o 7 17 0 11661.09 16174.05 695.20 o 9 17 0 420.43 365.33 347.34 o 0 18 0 28086.38 26383.50 1486.15 o 2 18 0 3712.79 3734.64 1054.83 o 4 18 0 1466.14 539.49 480.11 o 6 18 0 10351.74 13119.42 675.08 o 1 19 0 6457.80 10855.34 878.73 o 3 19 0 2531.73 1152.09 533.24 o -21 1 1 8791.24 7967.96 463.59 o -19 1 1 5041.44 4255.09 354.34 o -17 1 1 7027.19 6222.59 383.51 o -15 1 1 19703.14 18518.51 673.22 o -13 1 1 116020.09 113309.59 1349.57 o -11 1 1 134994.88 130371.09 4825.73 o -9 1 1 60314.13 58889.88 799.39 o -7 1 1 2609.80 2447.37 192.98 o -5 1 1 303.75 549.56 217.80 o 5 1 1 242105.02 247493.67 6824.08 o 7 1 1 32407.27 31474.97 518.45 o 9 1 1 53660.88 58158.54 1625.11 o 11 1 1 236225.92 233121.41 3371.99 o 13 1 1 19851.90 21162.00 477.08 o 15 1 1 6046.58 5968.31 327.09 o 17 1 1 81018.21 82566.84 1314.17 o 19 1 1 4192.97 3609.08 335.32 o 21 1 1 9981.18 10096.51 585.73 o -20 2 1 959.77 501.55 267.52 o -18 2 1 683.58 288.20 294.64 o -16 2 1 129.31 -15.16 218.38 o -14 2 1 33137.39 31618.20 656.89 o -12 2 1 286458.72 278932.94 1993.03 o -10 2 1 119146.95 119607.84 3954.53 o -8 2 1 86414.34 84932.55 2301.83 o -6 2 1 108890.16 108014.90 1390.16 o -4 2 1 251.86 664.55 102.14 o -2 2 1 5391.67 5366.46 170.82 o 0 2 1 36232.98 42408.95 337.56 o 2 2 1 17716.61 17876.55 392.89 o 4 2 1 532552.06 590392.31 10547.82 o 6 2 1 315251.41 327812.69 4415.77 o 8 2 1 31111.31 30752.70 469.11 o 10 2 1 18760.29 18687.54 439.25 o 12 2 1 33433.85 31023.37 617.34 o 14 2 1 440.75 190.93 161.48 o 16 2 1 17582.42 17824.63 498.42 o 18 2 1 5316.65 4272.94 341.79 o 20 2 1 134.66 561.11 305.00 o -21 3 1 6143.69 6868.00 517.59 o -19 3 1 744.74 1082.33 269.44 o -17 3 1 7980.16 7460.23 610.89 o -15 3 1 4.44 -165.68 252.86 o -13 3 1 313.37 211.03 222.04 o -11 3 1 6538.31 8608.71 435.34 o -9 3 1 85585.54 89092.38 2404.32 o -7 3 1 8711.11 5651.24 236.85 o -5 3 1 238601.70 236425.67 14818.83 o -3 3 1 239013.13 246017.17 9329.25 o 5 3 1 200915.69 206863.67 2919.90 o 7 3 1 2070.36 1878.71 157.10 o 9 3 1 31204.00 31173.28 564.11 o 11 3 1 21653.38 19940.30 489.17 o 13 3 1 5909.86 6255.39 372.53 o 15 3 1 18623.62 19975.54 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45707.71 843.26 o -7 5 1 4412.14 5693.79 353.04 o -5 5 1 2227.24 2057.42 191.08 o -3 5 1 60558.09 60634.78 1112.19 o -1 5 1 10155.73 7801.96 322.89 o 1 5 1 7442.79 7583.86 178.78 o 3 5 1 1415.01 1548.47 103.38 o 5 5 1 36944.36 36185.25 1570.59 o 7 5 1 48905.26 52710.63 736.23 o 9 5 1 1334.40 1413.42 174.76 o 11 5 1 35085.89 36912.54 1067.49 o 13 5 1 25863.93 26211.36 600.07 o 15 5 1 600.50 663.48 311.45 o 17 5 1 1686.99 950.12 380.00 o 19 5 1 974.65 393.64 318.89 o -20 6 1 27229.04 29375.21 862.18 o -18 6 1 2585.73 1319.86 448.45 o -16 6 1 128.47 5.75 295.03 o -14 6 1 11326.62 10277.58 652.88 o -12 6 1 3351.51 3144.98 269.54 o -10 6 1 1428.69 1164.41 224.37 o -8 6 1 60605.97 58835.45 1257.22 o -6 6 1 23841.23 23738.92 796.71 o -4 6 1 44007.00 41218.72 909.56 o -2 6 1 68214.68 65984.55 1128.06 o 0 6 1 1896.57 1632.96 117.12 o 2 6 1 2558.97 2726.53 118.45 o 4 6 1 8082.83 7439.00 200.40 o 6 6 1 262.34 322.15 106.27 o 8 6 1 428.94 420.51 109.26 o 10 6 1 7.60 -178.73 178.73 o 12 6 1 5164.54 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-6 8 1 6063.11 6283.49 287.26 o -4 8 1 167459.63 171183.36 4650.87 o -2 8 1 25677.20 25335.66 309.81 o 0 8 1 731.57 919.94 96.08 o 2 8 1 96389.75 89021.86 1499.16 o 4 8 1 274416.66 275408.09 5774.63 o 6 8 1 177.68 7.13 109.64 o 8 8 1 14375.51 17782.55 1578.31 o 10 8 1 7023.59 8195.08 369.84 o 12 8 1 12075.27 11567.94 615.23 o 14 8 1 32584.85 35764.25 1879.05 o 16 8 1 375.53 197.31 319.90 o 18 8 1 1262.05 1013.93 401.43 o -19 9 1 5330.65 4735.18 579.41 o -17 9 1 238.58 615.66 363.09 o -15 9 1 72981.32 71460.09 2511.09 o -13 9 1 154.02 108.76 276.98 o -11 9 1 20364.05 21835.97 1037.75 o -9 9 1 8300.32 9292.17 507.45 o -7 9 1 4844.92 4721.16 238.09 o -5 9 1 16379.13 19180.24 391.49 o -3 9 1 204064.23 197772.78 3555.99 o -1 9 1 928.72 907.75 117.63 o 1 9 1 107444.01 102909.20 2665.95 o 3 9 1 508394.91 501217.56 9776.09 o 5 9 1 2982.51 3229.90 185.63 o 7 9 1 28617.49 29913.67 967.29 o 9 9 1 687.96 231.88 214.78 o 11 9 1 37823.50 39755.24 2848.46 o 13 9 1 27403.43 30124.84 2207.88 o 15 9 1 110161.47 109355.92 5415.07 o 17 9 1 242.45 231.64 370.81 o -18 10 1 1489.49 150.18 448.41 o -16 10 1 17792.88 22366.59 904.41 o -14 10 1 13.26 1178.67 580.80 o -12 10 1 714.76 106.68 284.28 o -10 10 1 21246.31 21671.02 1255.54 o -8 10 1 11397.39 12097.13 478.59 o -6 10 1 8849.85 9492.72 292.61 o -4 10 1 2611.12 4321.63 449.28 o -2 10 1 8521.72 8658.27 248.21 o 0 10 1 21029.98 18682.91 556.38 o 2 10 1 85691.26 81165.17 1628.04 o 4 10 1 1293.20 2098.71 189.37 o 6 10 1 4037.81 4332.85 224.40 o 8 10 1 928.15 1310.79 252.20 o 10 10 1 9078.86 9103.99 548.00 o 12 10 1 1.91 -245.98 245.98 o 14 10 1 2293.48 5235.70 802.86 o 16 10 1 19245.02 23466.88 2720.34 o 18 10 1 462.23 316.08 424.21 o -17 11 1 934.90 -262.21 416.46 o -15 11 1 15497.37 17693.68 1682.60 o -13 11 1 1792.61 1579.35 367.34 o -11 11 1 10999.76 12534.42 649.25 o -9 11 1 33650.18 35685.91 839.87 o -7 11 1 14462.14 15216.91 365.90 o -5 11 1 3350.32 3679.32 241.07 o -3 11 1 30680.69 28179.80 620.10 o -1 11 1 7148.51 7558.96 417.92 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