#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2203251.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_2203251_Fobs loop_ _publ_author_name 'Zhang, Xian-Ming' 'Fang, Rui-Qin' 'Wu, Hai-Shun' 'Ng, Seik Weng' _publ_section_title ; Bis(3,5-dimethylpiperazinium) di-\m~5~-hydrogenphosphato-penta-\m~2~-oxo-pentakis[dioxomolybdenum(V)] dihydrate ; _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m171 _journal_page_last m173 _journal_volume 60 _journal_year 2004 _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 90.715 _cell_angle_gamma 90.000 _cell_length_a 10.8677 _cell_length_b 21.9600 _cell_length_c 13.7160 _exptl_crystal_F_000 2312.00 _reflns_d_resolution_high 0.7830 _[local]_cod_data_source_file ya6186Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 2[C6H16N2] [Mo5P2O23H2] 2H2O' _shelx_refln_list_code 4 _shelx_f_calc_maximum 774.24 _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 7646.39 3836.17 4574.40 o 4 0 0 55837.13 47643.18 4378.27 o 6 0 0 15483.93 15886.51 614.48 o 8 0 0 35394.00 35352.28 1095.47 o 10 0 0 3861.28 4164.72 617.84 o 12 0 0 68179.73 69058.05 2783.30 o 1 1 0 131718.69 131787.50 3719.01 o 3 1 0 9952.83 10598.74 256.57 o 5 1 0 26019.30 14360.33 6638.89 o 7 1 0 13320.50 13107.31 431.60 o 9 1 0 6953.50 6899.95 423.67 o 11 1 0 14434.60 14818.93 845.95 o 13 1 0 1297.01 1285.84 303.34 o 0 2 0 173950.28 163248.44 9169.15 o 2 2 0 62341.39 65253.36 947.72 o 4 2 0 326.57 387.45 73.97 o 6 2 0 703.86 564.05 102.93 o 8 2 0 694.33 450.40 245.39 o 10 2 0 193.08 393.07 152.34 o 12 2 0 9441.46 9121.29 702.39 o 1 3 0 10236.21 10183.50 251.96 o 3 3 0 34161.54 33668.85 613.18 o 5 3 0 153.09 123.98 60.84 o 7 3 0 659.88 608.89 113.56 o 9 3 0 22427.95 22329.47 917.62 o 11 3 0 941.78 1030.88 251.83 o 13 3 0 1.51 94.01 268.77 o 0 4 0 282.28 122.54 66.06 o 2 4 0 67608.98 64682.11 3025.93 o 4 4 0 97794.88 95680.49 1005.18 o 6 4 0 26780.51 26009.77 565.23 o 8 4 0 36281.16 37074.21 947.03 o 10 4 0 14028.94 13849.92 642.34 o 12 4 0 2576.43 2569.63 573.98 o 1 5 0 64579.78 69063.67 953.09 o 3 5 0 5576.75 6136.22 438.05 o 5 5 0 6053.56 5884.80 238.11 o 7 5 0 16037.80 16168.51 468.13 o 9 5 0 732.32 663.30 174.85 o 11 5 0 1880.51 1962.25 347.82 o 13 5 0 3142.75 3373.47 706.90 o 0 6 0 108010.99 116817.70 5629.62 o 2 6 0 10376.50 10832.04 242.78 o 4 6 0 74790.80 77592.79 1679.55 o 6 6 0 18208.46 17937.20 544.27 o 8 6 0 6347.71 6964.77 437.40 o 10 6 0 11080.03 12264.64 955.00 o 12 6 0 3045.41 3120.00 653.82 o 1 7 0 129208.58 140445.17 1387.58 o 3 7 0 1368.03 1326.72 121.55 o 5 7 0 47733.39 47535.01 691.57 o 7 7 0 9614.86 9688.16 457.47 o 9 7 0 1540.67 1498.72 225.76 o 11 7 0 1453.58 1616.48 337.16 o 13 7 0 1427.55 1678.75 553.51 o 0 8 0 37359.53 37307.53 687.53 o 2 8 0 37858.94 39062.67 562.39 o 4 8 0 5179.06 5411.08 316.75 o 6 8 0 130489.29 133601.34 1916.21 o 8 8 0 74.83 163.66 101.31 o 10 8 0 11267.45 10707.78 771.37 o 12 8 0 1223.87 1326.48 374.56 o 1 9 0 11443.12 8320.98 2477.48 o 3 9 0 15916.34 17194.66 434.23 o 5 9 0 51033.79 54195.68 935.84 o 7 9 0 12915.10 10806.38 1011.96 o 9 9 0 3006.10 3116.61 423.51 o 11 9 0 1041.48 1182.39 314.75 o 13 9 0 1642.78 1713.16 572.85 o 0 10 0 8022.24 7587.86 318.54 o 2 10 0 14687.47 16228.31 329.34 o 4 10 0 111904.27 110920.06 1416.49 o 6 10 0 70787.51 66196.59 2877.27 o 8 10 0 56567.26 60881.76 1803.45 o 10 10 0 264.29 313.73 210.15 o 12 10 0 1669.22 1769.16 400.82 o 1 11 0 76.19 40.47 38.52 o 3 11 0 55035.03 57885.53 792.33 o 5 11 0 401.32 354.11 103.71 o 7 11 0 84.63 267.30 182.35 o 9 11 0 24418.06 24078.61 1171.12 o 11 11 0 424.40 682.03 298.07 o 0 12 0 56020.99 58696.60 1064.53 o 2 12 0 429.08 556.45 81.69 o 4 12 0 5749.45 5746.94 286.05 o 6 12 0 30653.05 30275.25 949.28 o 8 12 0 1399.00 1273.12 306.29 o 10 12 0 19.17 108.81 166.78 o 12 12 0 12560.60 12790.42 1009.25 o 1 13 0 7084.15 6965.66 302.41 o 3 13 0 15162.68 15837.64 370.90 o 5 13 0 12592.49 13083.31 621.63 o 7 13 0 10509.80 10451.56 598.92 o 9 13 0 9913.55 10130.21 790.05 o 11 13 0 11508.88 11286.71 907.61 o 0 14 0 123367.91 139747.64 1978.78 o 2 14 0 62801.50 72051.81 908.85 o 4 14 0 3998.46 3760.90 265.53 o 6 14 0 3331.08 3466.37 349.79 o 8 14 0 1082.26 1071.13 323.54 o 10 14 0 14769.99 14957.67 1014.24 o 12 14 0 23584.66 22713.32 1952.70 o 1 15 0 4564.06 4938.03 250.19 o 3 15 0 44353.65 49124.43 852.10 o 5 15 0 6999.42 7609.92 501.59 o 7 15 0 38.06 83.07 140.77 o 9 15 0 27582.94 27254.08 1339.43 o 11 15 0 92.37 19.45 226.28 o 0 16 0 2996.07 2774.33 257.77 o 2 16 0 79681.05 86271.19 1384.57 o 4 16 0 5753.37 6185.12 443.39 o 6 16 0 4703.17 4700.79 428.40 o 8 16 0 331.98 502.44 263.91 o 10 16 0 12936.91 13274.29 998.36 o 1 17 0 3556.47 3557.78 237.34 o 3 17 0 32.60 100.64 100.33 o 5 17 0 2550.36 2454.73 321.17 o 7 17 0 726.59 775.17 242.50 o 9 17 0 529.77 820.45 339.85 o 11 17 0 222.14 241.84 323.85 o 0 18 0 5526.73 5014.05 462.23 o 2 18 0 12357.36 13183.48 624.30 o 4 18 0 5.93 33.53 128.00 o 6 18 0 13955.28 14131.19 754.70 o 8 18 0 3536.80 3816.34 530.38 o 10 18 0 6760.86 6922.56 786.08 o 1 19 0 249.28 355.50 136.03 o 3 19 0 5368.94 4675.15 407.48 o 5 19 0 1497.42 1558.03 273.86 o 7 19 0 101.76 207.33 168.58 o 9 19 0 417.50 516.39 329.32 o 0 20 0 66327.80 72158.88 1955.64 o 2 20 0 4060.59 4434.90 341.44 o 4 20 0 10487.28 11230.36 657.17 o 6 20 0 4.20 102.25 139.20 o 8 20 0 5277.28 5424.00 649.67 o 1 21 0 9813.35 8489.00 1288.18 o 3 21 0 112.18 176.83 138.98 o 5 21 0 4055.55 4251.84 444.06 o 7 21 0 945.25 1148.35 305.21 o 9 21 0 481.24 592.94 375.89 o 0 22 0 2446.40 2527.82 399.65 o 2 22 0 2075.96 2597.95 412.57 o 4 22 0 14439.33 15546.12 808.90 o 6 22 0 8081.90 8051.92 619.36 o 8 22 0 4248.34 4836.49 654.61 o 1 23 0 716.45 1071.23 281.42 o 3 23 0 43683.00 47302.69 1796.78 o 5 23 0 166.95 256.12 254.44 o 7 23 0 133.81 273.05 244.01 o 2 24 0 266.90 621.30 275.94 o 4 24 0 39589.94 41287.12 1763.57 o 6 24 0 13161.93 12742.52 1027.18 o 1 25 0 7986.35 8693.35 1075.99 o 3 25 0 11262.63 11696.79 914.32 o 5 25 0 2476.60 2220.65 467.15 o 2 26 0 640.41 694.70 320.78 o 4 26 0 1786.16 2200.51 452.17 o 3 27 0 6353.71 6746.34 731.35 o -13 1 1 177.33 341.64 298.46 o -11 1 1 1262.85 1220.48 274.48 o -9 1 1 17258.76 15546.99 1933.76 o -7 1 1 432.39 482.23 103.97 o -5 1 1 118.90 362.83 81.11 o -3 1 1 67490.73 39199.17 17606.31 o -1 1 1 10156.73 11036.09 705.33 o 1 1 1 4132.97 5117.56 155.57 o 3 1 1 113971.70 65065.48 30973.15 o 5 1 1 1145.34 1072.86 115.99 o 7 1 1 15608.44 15670.92 469.16 o 9 1 1 3362.90 3583.81 314.13 o 11 1 1 8127.89 8642.56 663.50 o 13 1 1 141.09 176.73 178.87 o -12 2 1 5104.25 4742.33 508.70 o -10 2 1 2268.39 1026.69 940.88 o -8 2 1 60351.34 61369.71 1054.86 o -6 2 1 46107.56 48445.01 807.85 o -4 2 1 72323.85 67177.30 852.69 o -2 2 1 12157.56 11786.70 483.66 o 0 2 1 97991.91 105476.37 5304.42 o 2 2 1 3715.23 3450.89 142.59 o 4 2 1 29148.79 25577.30 748.77 o 6 2 1 26427.85 17833.02 6631.18 o 8 2 1 55163.04 57093.55 1202.77 o 10 2 1 5058.69 4742.99 465.13 o 12 2 1 8217.99 8181.57 676.13 o -13 3 1 5393.50 5590.00 842.75 o -11 3 1 7341.03 7461.09 597.12 o -9 3 1 4745.52 4537.74 346.40 o -7 3 1 5840.80 5865.44 285.88 o -5 3 1 46610.25 49740.64 758.77 o -3 3 1 26745.12 26929.37 764.91 o -1 3 1 1003.38 1011.46 91.25 o 1 3 1 9365.21 11138.40 281.94 o 3 3 1 105774.62 109091.77 1205.07 o 5 3 1 68366.23 72423.06 970.46 o 7 3 1 37.85 144.37 75.30 o 9 3 1 2507.21 2370.05 260.20 o 11 3 1 668.40 803.48 250.87 o 13 3 1 6235.21 7206.49 1436.07 o -12 4 1 7003.94 7648.18 959.71 o -10 4 1 4282.03 4709.97 378.03 o -8 4 1 2273.38 2189.70 200.92 o -6 4 1 125825.71 120176.01 1431.44 o -4 4 1 9018.37 8228.22 255.82 o -2 4 1 2663.63 2232.30 230.74 o 0 4 1 35343.54 37682.95 494.48 o 2 4 1 822.14 649.12 80.59 o 4 4 1 1344.96 916.06 109.45 o 6 4 1 156795.47 158976.02 1771.46 o 8 4 1 9551.41 9726.98 480.53 o 10 4 1 1122.90 461.37 452.82 o 12 4 1 7427.10 8677.46 1289.43 o -13 5 1 3350.14 3538.79 729.17 o -11 5 1 5057.22 5756.99 575.34 o -9 5 1 6599.79 5900.18 442.17 o -7 5 1 10407.61 9964.01 369.44 o -5 5 1 48849.13 46372.77 2195.40 o -3 5 1 85910.80 83274.82 3987.45 o -1 5 1 13421.86 14542.67 314.44 o 1 5 1 11635.10 9750.61 2139.28 o 3 5 1 82405.54 78425.12 4437.40 o 5 5 1 10877.63 10060.22 352.29 o 7 5 1 267.97 365.23 127.13 o 9 5 1 18707.53 22126.23 2054.59 o 11 5 1 899.18 1156.18 266.37 o 13 5 1 1068.10 1179.67 502.91 o -12 6 1 20457.63 21169.52 1629.27 o -10 6 1 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