#------------------------------------------------------------------------------ #$Date: 2010-04-11 15:29:29 +0300 (Sun, 11 Apr 2010) $ #$Revision: 1088 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2225398.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_2225398_Fobs loop_ _publ_author_name 'Hao, Lujiang' 'Wang, Yan' 'Zhang, Xiaofei' 'Chen, Jiangkui' 'Zhang, Xiutang' _publ_section_title ; Bis{tris[3-(2-pyridyl)-1H-pyrazole]cadmium(II)} dodecamolybdo(V,VI)phosphate hexahydrate ; _journal_coeditor_code WM2302 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m268 _journal_page_last m269 _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 105.187 _cell_angle_gamma 90.000 _cell_length_a 19.0326 _cell_length_b 16.4779 _cell_length_c 27.2671 _exptl_crystal_F_000 5804.00 _reflns_d_resolution_high 0.8409 _[local]_cod_data_source_file wm2302Isup2.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 1776.02 _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 1211262.13 1155577.25 6515.58 o 4 0 0 263056.38 222241.75 36094.34 o 6 0 0 86232.27 79229.13 13865.31 o 8 0 0 131265.91 105844.59 16227.29 o 10 0 0 81627.27 85753.63 16816.51 o 12 0 0 184074.31 168243.80 33941.31 o 14 0 0 9981.94 8875.20 2168.43 o 16 0 0 981.17 842.10 303.17 o 18 0 0 198492.38 183080.34 41148.89 o 20 0 0 9698.65 6518.77 1555.24 o 1 1 0 6629.91 17905.86 301.46 o 3 1 0 59686.11 59677.19 719.39 o 5 1 0 190912.03 195903.38 20579.99 o 7 1 0 13425.96 10717.45 1053.67 o 9 1 0 16385.64 16551.27 1794.36 o 11 1 0 144893.77 136684.08 15838.21 o 13 1 0 131794.53 120926.98 15775.42 o 15 1 0 82.34 180.42 130.91 o 17 1 0 6993.64 6793.49 896.93 o 19 1 0 1665.94 1280.05 235.19 o 21 1 0 188.13 22.08 192.86 o 0 2 0 338538.59 398111.66 2994.02 o 2 2 0 10569.67 6758.49 152.26 o 4 2 0 4978.26 5860.99 1013.99 o 6 2 0 315349.50 326278.56 43332.67 o 8 2 0 7734.46 7793.43 722.39 o 10 2 0 52467.77 50647.29 6211.77 o 12 2 0 38138.03 34744.91 3608.99 o 14 2 0 3947.57 3723.24 416.20 o 16 2 0 237.07 178.17 175.53 o 18 2 0 17252.40 15902.24 2437.14 o 20 2 0 4213.65 4888.36 1032.72 o 1 3 0 28924.60 25537.45 1698.66 o 3 3 0 6694.09 8397.45 1240.50 o 5 3 0 34391.07 32368.49 3325.92 o 7 3 0 20633.47 23836.89 1915.64 o 9 3 0 2821.93 4917.73 1465.12 o 11 3 0 42370.36 38719.71 5528.58 o 13 3 0 49694.13 49825.33 6456.40 o 15 3 0 7.88 103.87 212.90 o 17 3 0 2277.98 2594.54 333.96 o 19 3 0 10057.96 11686.61 1775.95 o 21 3 0 839.81 561.09 281.84 o 0 4 0 695357.13 632292.56 26473.40 o 2 4 0 203000.38 188524.45 2589.66 o 4 4 0 199.61 311.68 55.38 o 6 4 0 43710.00 44767.95 2312.84 o 8 4 0 33006.15 32317.59 1631.97 o 10 4 0 62679.70 60001.21 5434.71 o 12 4 0 5268.42 4998.90 605.37 o 14 4 0 49.67 951.75 709.60 o 16 4 0 3926.65 3825.08 356.40 o 18 4 0 3084.38 2550.95 484.99 o 20 4 0 3992.94 4446.20 554.78 o 1 5 0 62998.06 64281.58 1208.43 o 3 5 0 211817.05 218002.84 3200.08 o 5 5 0 46877.64 47399.13 2375.81 o 7 5 0 1172.80 2168.04 315.12 o 9 5 0 2189.44 2084.45 199.55 o 11 5 0 46.90 253.83 110.55 o 13 5 0 351.64 654.06 198.69 o 15 5 0 6419.06 6088.90 479.17 o 17 5 0 37339.40 38416.53 5745.38 o 19 5 0 5708.35 6013.35 961.16 o 21 5 0 12619.96 11161.34 2706.26 o 0 6 0 165179.84 157300.61 4103.92 o 2 6 0 42442.31 37476.51 465.55 o 4 6 0 45257.84 43975.29 450.91 o 6 6 0 8286.52 7911.59 434.88 o 8 6 0 82120.90 81541.42 4274.31 o 10 6 0 162863.05 160615.25 9120.41 o 12 6 0 4996.57 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2531.69 335.92 o 13 9 0 45335.74 42232.77 9369.15 o 15 9 0 13034.73 14320.54 3375.98 o 17 9 0 42.21 207.60 259.25 o 19 9 0 57.10 178.13 278.84 o 0 10 0 10889.19 12131.29 437.06 o 2 10 0 197800.19 201543.48 3407.75 o 4 10 0 135172.25 132504.95 2971.39 o 6 10 0 59252.99 61105.42 1181.24 o 8 10 0 1760.28 1478.51 247.82 o 10 10 0 1581.68 1644.52 286.35 o 12 10 0 2427.16 2649.56 379.86 o 14 10 0 83369.07 75906.39 17744.85 o 16 10 0 73951.98 64622.97 12637.21 o 18 10 0 574.65 263.39 275.73 o 1 11 0 50316.94 52566.05 842.05 o 3 11 0 17104.37 19454.44 545.38 o 5 11 0 16831.11 16193.48 495.36 o 7 11 0 739.21 716.28 175.22 o 9 11 0 40905.56 39309.63 2832.11 o 11 11 0 15714.39 14771.50 1787.63 o 13 11 0 4274.87 4810.65 1336.00 o 15 11 0 0.37 803.53 303.64 o 17 11 0 182.05 102.77 246.65 o 0 12 0 9437.21 10114.69 1293.18 o 2 12 0 11728.08 11659.23 576.90 o 4 12 0 4099.61 3461.97 269.20 o 6 12 0 12035.01 10892.02 579.37 o 8 12 0 6127.47 6344.52 624.09 o 10 12 0 15284.58 13535.01 859.77 o 12 12 0 78.76 167.02 292.09 o 14 12 0 1885.13 1662.95 697.12 o 16 12 0 752.46 803.18 347.70 o 1 13 0 1.90 -39.66 146.41 o 3 13 0 5538.43 6901.78 697.03 o 5 13 0 9372.41 8934.11 490.11 o 7 13 0 875.38 399.18 304.83 o 9 13 0 6427.16 6811.74 571.09 o 11 13 0 1557.69 1211.12 439.68 o 13 13 0 433.58 531.85 251.86 o 15 13 0 758.71 230.55 262.48 o 0 14 0 16986.75 16384.88 1027.69 o 2 14 0 900.03 586.41 240.94 o 4 14 0 152.80 -52.07 210.58 o 6 14 0 2085.68 1777.09 250.83 o 8 14 0 25009.77 27712.91 1061.64 o 10 14 0 24163.76 24392.20 3003.28 o 12 14 0 15704.25 14914.56 1813.66 o 14 14 0 11136.49 9946.37 1349.71 o 1 15 0 2200.83 1760.40 343.94 o 3 15 0 2195.43 2383.37 358.97 o 5 15 0 25329.01 26478.06 936.97 o 7 15 0 6341.75 7883.64 455.25 o 9 15 0 161.45 351.74 205.52 o 11 15 0 715.69 677.79 237.73 o 13 15 0 11623.29 10384.72 2151.31 o 0 16 0 283.15 68.51 359.69 o 2 16 0 4040.08 3224.62 415.38 o 4 16 0 2973.18 3291.56 423.88 o 6 16 0 20613.76 20777.05 894.84 o 8 16 0 2852.43 2844.95 394.48 o 10 16 0 7829.61 7297.83 1529.55 o 12 16 0 478.21 307.37 250.27 o 1 17 0 38.60 9.24 228.67 o 3 17 0 10443.51 11417.24 699.84 o 5 17 0 18074.38 16865.27 858.68 o 7 17 0 3342.03 4786.41 1361.69 o 9 17 0 36.05 164.59 262.83 o 0 18 0 6035.49 5809.90 774.20 o 2 18 0 29.44 291.18 266.28 o 4 18 0 170.58 442.85 308.31 o 6 18 0 15546.02 17294.26 912.24 o 8 18 0 4412.25 4504.60 532.56 o 1 19 0 7787.56 10222.86 759.71 o 3 19 0 4723.99 4770.91 543.48 o 5 19 0 749.12 534.98 337.75 o -21 1 1 13452.72 14724.47 1422.53 o -19 1 1 8716.61 7374.23 971.10 o -17 1 1 8139.37 7672.14 865.78 o -15 1 1 5095.19 5258.19 706.07 o -13 1 1 244527.09 226730.80 28191.54 o -11 1 1 147598.16 137604.45 15049.07 o -9 1 1 64397.73 61940.75 7776.21 o -7 1 1 142.08 351.33 126.08 o -5 1 1 30400.64 36629.44 4388.24 o -3 1 1 299556.06 353948.00 13318.91 o -1 1 1 917192.06 666628.56 126736.99 o 3 1 1 3330.76 16443.01 8665.70 o 5 1 1 404405.38 366583.47 42846.90 o 7 1 1 101064.36 89284.23 9389.10 o 9 1 1 29915.71 29355.61 3100.20 o 11 1 1 202604.84 193993.41 22941.97 o 13 1 1 23055.29 21983.97 1854.68 o 15 1 1 27078.37 26641.21 3195.63 o 17 1 1 43029.96 39950.45 5681.72 o 19 1 1 9543.81 8873.97 1004.72 o 21 1 1 10584.47 10583.12 1765.19 o -20 2 1 5162.79 5418.19 707.59 o -18 2 1 16019.59 13950.65 1758.76 o -16 2 1 8131.80 8410.61 1184.21 o -14 2 1 52068.83 50191.31 6250.83 o -12 2 1 307779.50 287047.72 33834.70 o -10 2 1 205544.08 199571.55 23211.94 o -8 2 1 191418.06 176469.70 20817.82 o -6 2 1 168101.05 155475.55 16631.31 o -4 2 1 159.19 1057.27 309.76 o -2 2 1 21419.87 19374.92 269.43 o 0 2 1 74113.30 86600.19 4956.91 o 2 2 1 44566.95 48696.84 2812.46 o 4 2 1 476093.81 469397.25 55192.58 o 6 2 1 386124.66 339506.22 33939.52 o 8 2 1 110472.77 102448.15 10282.58 o 10 2 1 118.74 656.14 144.38 o 12 2 1 14865.39 13826.60 893.47 o 14 2 1 3414.65 3852.45 598.28 o 16 2 1 13011.30 12691.56 1706.84 o 18 2 1 5282.80 4470.27 812.38 o 20 2 1 336.87 702.15 262.69 o -21 3 1 10406.19 11588.68 1706.17 o -19 3 1 166.38 545.71 244.90 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