#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/54/2225402.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_2225402_Fobs loop_ _publ_author_name 'Hao, Lujiang' 'Liu, Tongjun' 'Chen, Jiangkui' 'Zhang, Xiaofei' _publ_section_title ; Bis{tris[3-(2-pyridyl)-1H-pyrazole]nickel(II)} dodecamolybdo(V,VI)phosphate hexahydrate ; _journal_coeditor_code WM2306 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m319 _journal_page_last m320 _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 103.830 _cell_angle_gamma 90.000 _cell_length_a 18.7410 _cell_length_b 16.2850 _cell_length_c 27.6780 _exptl_crystal_F_000 5644.00 _reflns_d_resolution_high 0.8409 _[local]_cod_data_source_file wm2306Isup2.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 1589.02 _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 1169053.13 1122501.13 43505.91 o 4 0 0 282518.53 273688.09 10005.32 o 6 0 0 129797.24 154025.19 5810.78 o 8 0 0 60491.95 58278.13 2452.38 o 10 0 0 10970.30 13412.26 977.12 o 12 0 0 152611.22 167120.27 6510.09 o 14 0 0 55541.73 53019.39 3236.28 o 16 0 0 2057.14 1770.69 722.28 o 18 0 0 90025.91 97508.53 5488.47 o 20 0 0 1517.88 676.95 1113.15 o 1 1 0 4156.80 4522.88 430.53 o 3 1 0 44465.08 50321.29 1380.20 o 5 1 0 141386.50 139506.44 4062.97 o 7 1 0 10709.59 8815.82 469.60 o 9 1 0 25928.46 28541.18 1258.45 o 11 1 0 124317.06 127345.94 3561.58 o 13 1 0 93635.65 100778.19 3295.29 o 15 1 0 1516.66 2091.65 549.29 o 17 1 0 8720.80 10178.70 1003.04 o 19 1 0 12.86 -393.44 675.42 o 21 1 0 726.78 -60.15 873.06 o 0 2 0 339090.25 424766.09 26058.40 o 2 2 0 35965.35 28832.77 1003.33 o 4 2 0 1691.14 2706.98 217.38 o 6 2 0 272536.84 287169.13 8188.50 o 8 2 0 579.99 436.38 202.07 o 10 2 0 7158.86 8250.57 580.15 o 12 2 0 38635.94 41981.82 1637.71 o 14 2 0 11532.82 13009.74 1084.74 o 16 2 0 262.85 522.04 439.59 o 18 2 0 4308.86 2695.32 735.31 o 20 2 0 10860.55 14667.22 1853.92 o 1 3 0 22472.96 22868.90 826.27 o 3 3 0 3309.10 3619.26 280.48 o 5 3 0 130.77 598.26 149.26 o 7 3 0 309.50 64.23 146.53 o 9 3 0 19.23 48.27 202.46 o 11 3 0 25522.29 25291.94 1123.42 o 13 3 0 9832.61 10890.61 958.29 o 15 3 0 11722.05 13222.09 1137.08 o 17 3 0 31.11 345.60 486.60 o 19 3 0 8913.45 9867.82 1212.13 o 21 3 0 5879.43 4938.81 2145.57 o 0 4 0 625616.81 591183.69 26177.78 o 2 4 0 104516.62 96576.77 3170.78 o 4 4 0 7057.88 8495.27 505.15 o 6 4 0 24713.29 25279.52 912.73 o 8 4 0 65170.86 62727.54 2027.81 o 10 4 0 112472.35 104270.83 3260.99 o 12 4 0 26673.66 29553.34 2244.79 o 14 4 0 1132.14 2684.39 574.61 o 16 4 0 399.35 -13.06 441.00 o 18 4 0 79.28 -502.04 541.34 o 20 4 0 1410.86 2072.30 969.86 o 1 5 0 77754.77 79049.98 2650.45 o 3 5 0 184885.08 170917.92 5529.26 o 5 5 0 14705.05 14756.20 823.97 o 7 5 0 106.42 101.56 164.15 o 9 5 0 10767.25 10312.36 615.95 o 11 5 0 1264.31 1719.04 455.75 o 13 5 0 5003.14 6089.04 730.38 o 15 5 0 2038.05 1909.29 528.27 o 17 5 0 24631.89 26062.94 1985.53 o 19 5 0 1338.34 1666.22 913.15 o 0 6 0 106100.80 92794.54 4390.21 o 2 6 0 4569.54 3486.99 333.27 o 4 6 0 26427.85 27066.41 1106.38 o 6 6 0 18276.52 16932.38 1230.57 o 8 6 0 68238.34 67550.27 2190.05 o 10 6 0 74099.64 77755.94 2920.51 o 12 6 0 26743.25 26111.08 1484.14 o 14 6 0 2.68 -437.35 437.35 o 16 6 0 6557.56 5322.77 821.74 o 18 6 0 224.24 1492.72 889.77 o 20 6 0 17884.53 20259.80 3418.75 o 1 7 0 29387.51 30780.14 1407.53 o 3 7 0 3243.95 3600.36 363.51 o 5 7 0 18230.75 21631.56 1026.70 o 7 7 0 35696.29 33841.78 1431.58 o 9 7 0 53306.02 52174.14 2232.80 o 11 7 0 372.20 876.23 833.19 o 13 7 0 2463.74 3263.76 602.20 o 15 7 0 1248.47 823.96 785.05 o 17 7 0 2691.13 3329.74 1092.42 o 19 7 0 101.44 240.20 866.96 o 0 8 0 272829.50 277090.31 12842.26 o 2 8 0 16270.76 17600.27 863.45 o 4 8 0 33275.58 35239.81 1420.41 o 6 8 0 16162.11 15593.41 893.30 o 8 8 0 148145.41 143414.11 4913.70 o 10 8 0 82772.39 76144.45 3055.98 o 12 8 0 14878.26 14565.40 1289.91 o 14 8 0 42569.81 41664.44 2432.94 o 16 8 0 10592.97 9916.61 1508.54 o 18 8 0 5441.21 6002.88 1361.17 o 1 9 0 16060.13 17723.69 897.30 o 3 9 0 222965.27 227452.53 7422.94 o 5 9 0 186269.83 184981.33 6144.35 o 7 9 0 6332.94 5726.35 597.85 o 9 9 0 9590.51 8836.93 1085.47 o 11 9 0 21.75 58.16 418.66 o 13 9 0 11996.10 14094.05 1749.18 o 15 9 0 168.91 2303.32 865.67 o 17 9 0 30.86 801.50 886.55 o 19 9 0 1962.01 1165.00 1052.54 o 0 10 0 6720.12 8633.10 858.18 o 2 10 0 140466.17 138874.00 4687.99 o 4 10 0 100061.28 94065.59 3322.49 o 6 10 0 72298.52 65758.73 2891.38 o 8 10 0 603.90 751.34 387.69 o 10 10 0 3095.05 2477.28 705.26 o 12 10 0 55.91 -174.96 477.44 o 14 10 0 75435.37 68887.45 3375.31 o 16 10 0 36015.96 31633.81 2873.06 o 18 10 0 2824.45 1254.40 1113.86 o 1 11 0 32540.96 31928.27 1371.20 o 3 11 0 25906.32 30585.19 1693.00 o 5 11 0 5047.88 3707.87 575.65 o 7 11 0 1212.07 1785.21 726.85 o 9 11 0 36627.69 37386.28 2064.06 o 11 11 0 11650.31 12618.80 1279.07 o 13 11 0 58.47 256.55 561.26 o 15 11 0 6547.85 4738.57 1169.60 o 17 11 0 510.27 368.23 927.90 o 0 12 0 452.68 2.95 374.71 o 2 12 0 1061.00 2468.91 547.67 o 4 12 0 1604.14 2064.62 485.84 o 6 12 0 7183.76 6982.96 811.35 o 8 12 0 8978.63 8716.94 963.67 o 10 12 0 23930.16 24304.47 1734.59 o 12 12 0 4126.42 4215.70 803.52 o 14 12 0 2089.58 2032.93 1035.25 o 16 12 0 5085.97 5244.90 2205.05 o 1 13 0 4.95 -192.71 335.07 o 3 13 0 5976.47 7673.99 839.03 o 5 13 0 13035.19 13090.37 1160.04 o 7 13 0 4680.40 4909.25 736.11 o 9 13 0 14703.53 16302.11 1383.53 o 11 13 0 6.45 331.52 508.87 o 13 13 0 1034.99 1370.79 1576.25 o 15 13 0 2549.99 2132.28 1085.53 o 0 14 0 34139.51 34388.59 3733.15 o 2 14 0 235.09 -434.80 457.85 o 4 14 0 5477.25 6170.87 801.89 o 6 14 0 324.06 -35.93 433.18 o 8 14 0 15754.10 19031.20 1496.60 o 10 14 0 18515.00 17146.81 1517.43 o 12 14 0 5814.56 5773.15 970.38 o 14 14 0 20170.39 16746.10 2168.67 o 1 15 0 1413.26 2046.06 1307.17 o 3 15 0 1507.72 3455.99 1199.54 o 5 15 0 22363.19 25815.96 2328.16 o 7 15 0 3025.24 2391.27 635.56 o 9 15 0 71.17 833.01 577.53 o 11 15 0 73.02 242.44 738.65 o 13 15 0 9288.40 8664.93 1795.76 o 0 16 0 391.58 1288.76 1048.00 o 2 16 0 4568.35 3249.60 894.85 o 4 16 0 5499.70 7159.56 1242.75 o 6 16 0 42214.59 40160.65 3165.65 o 8 16 0 422.56 77.20 674.32 o 10 16 0 2150.42 1653.96 709.18 o 12 16 0 57.11 384.71 1027.43 o 1 17 0 2352.83 1844.45 870.02 o 3 17 0 289.17 374.62 1448.79 o 5 17 0 4523.56 4358.60 1060.87 o 7 17 0 7265.81 11353.61 1684.91 o 9 17 0 554.40 2202.31 1280.26 o 0 18 0 21171.82 18133.25 2920.24 o 2 18 0 2464.07 2085.49 900.95 o 4 18 0 2872.95 5328.57 1276.18 o 6 18 0 15066.54 15250.91 1967.05 o 1 19 0 2434.25 6507.42 1678.22 o 3 19 0 1484.57 -522.20 789.95 o -21 1 1 5685.96 3349.57 1011.00 o -19 1 1 4894.97 5658.69 1102.10 o -17 1 1 4277.70 3846.57 675.61 o -15 1 1 23070.74 25226.96 1576.75 o -13 1 1 122595.70 118248.98 4305.28 o -11 1 1 140071.47 148562.91 4539.90 o -9 1 1 48855.00 47790.16 1663.09 o -7 1 1 2470.35 2550.33 583.03 o -5 1 1 148.80 660.30 168.56 o -3 1 1 220584.34 261850.55 8248.24 o -1 1 1 817832.06 807650.19 28810.01 o 1 1 1 898553.00 868818.13 52983.52 o 3 1 1 17550.58 22637.71 687.93 o 5 1 1 225066.09 237309.53 6182.25 o 7 1 1 32425.30 33987.70 1184.37 o 9 1 1 42895.34 43232.23 1454.92 o 11 1 1 262714.31 274061.50 7300.77 o 13 1 1 27748.64 28590.42 1159.37 o 15 1 1 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