#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:23:50 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181037 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/17/2211745.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_2211745_Fobs loop_ _publ_author_name 'Lee, Uk' _publ_section_title ; Dipotassium heptahydrogenhexamolybdochromate(III) octahydrate, the first heptaprotonated Anderson-type polyoxometalate ; _journal_coeditor_code BT2216 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first i5 _journal_page_last i7 _journal_volume 63 _journal_year 2007 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 99.309 _cell_angle_beta 94.465 _cell_angle_gamma 99.256 _cell_length_a 10.4733 _cell_length_b 10.8698 _cell_length_c 12.6540 _exptl_crystal_F_000 1186.00 _reflns_d_resolution_high 0.8107 _cod_data_source_file bt2216Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' UNKNOWN' _shelx_refln_list_code 4 _shelx_f_calc_maximum 409.47 _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' 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 0 0 18104.10 15746.63 624.14 o 2 0 0 4676.72 4230.38 119.07 o 3 0 0 84421.31 73068.50 1657.88 o 4 0 0 5761.27 4508.59 119.71 o 5 0 0 2524.53 2793.08 71.83 o 6 0 0 1394.62 1874.63 52.65 o 7 0 0 57997.51 58909.91 1593.84 o 8 0 0 6332.71 6942.26 320.84 o 9 0 0 3076.47 3535.62 166.41 o 10 0 0 2068.04 2248.76 88.17 o 11 0 0 8464.87 9578.17 585.68 o 12 0 0 1439.06 1635.36 73.01 o -12 1 0 385.33 408.72 47.90 o -11 1 0 18515.71 20533.02 609.50 o -10 1 0 1231.17 1442.59 77.83 o -9 1 0 142.00 171.57 20.71 o -8 1 0 9999.78 10623.40 254.40 o -7 1 0 14327.74 14097.01 329.67 o -6 1 0 2658.20 2509.59 112.16 o -5 1 0 2499.14 2517.82 73.44 o -4 1 0 2382.29 1970.44 51.53 o -3 1 0 11018.53 11094.45 398.46 o -2 1 0 622.63 739.86 33.14 o -1 1 0 505.93 594.00 18.89 o 0 1 0 98.28 169.42 9.59 o 1 1 0 703.67 628.24 30.02 o 2 1 0 2513.95 2544.82 186.22 o 3 1 0 3704.88 3140.37 76.69 o 4 1 0 3089.49 3010.75 235.28 o 5 1 0 388.84 432.30 30.89 o 6 1 0 6590.41 6526.34 201.44 o 7 1 0 13307.60 14119.90 419.97 o 8 1 0 2178.38 2253.38 84.71 o 9 1 0 70.35 91.36 17.67 o 10 1 0 10104.38 11310.96 644.14 o 11 1 0 13213.00 15290.42 780.65 o 12 1 0 383.83 459.95 35.46 o -12 2 0 34.80 137.23 36.17 o -11 2 0 472.34 574.88 58.55 o -10 2 0 2672.97 2749.26 153.92 o -9 2 0 771.12 830.34 32.21 o -8 2 0 7572.86 7987.97 228.48 o -7 2 0 8.29 23.79 8.24 o -6 2 0 17.74 41.88 7.91 o -5 2 0 246.63 365.52 22.42 o -4 2 0 15345.53 15271.44 434.70 o -3 2 0 51.67 121.87 10.90 o -2 2 0 475.90 755.58 28.28 o -1 2 0 21848.46 22159.91 622.33 o 0 2 0 12724.86 13915.51 392.43 o 1 2 0 2729.89 3330.40 95.86 o 2 2 0 4169.89 4126.48 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583.07 612.19 39.52 o 11 3 0 1736.31 2053.00 100.26 o -12 4 0 784.51 860.55 76.68 o -11 4 0 5295.02 4609.87 239.29 o -10 4 0 840.47 842.60 88.96 o -9 4 0 9510.07 9275.35 360.73 o -8 4 0 2322.86 2256.69 81.26 o -7 4 0 1328.77 1305.04 68.83 o -6 4 0 34965.58 33185.63 1256.59 o -5 4 0 169.04 144.04 10.80 o -4 4 0 3227.57 3166.43 98.20 o -3 4 0 11079.45 11230.43 321.51 o -2 4 0 501.21 332.42 16.19 o -1 4 0 4462.71 4643.44 109.73 o 0 4 0 3210.73 3844.25 108.07 o 1 4 0 7508.89 6559.85 281.64 o 2 4 0 6650.32 6898.25 227.36 o 3 4 0 5946.82 6153.67 165.13 o 4 4 0 7398.16 6855.48 163.33 o 5 4 0 25609.86 26192.76 757.96 o 6 4 0 2304.89 2381.15 85.82 o 7 4 0 313.26 312.82 23.94 o 8 4 0 10340.83 10449.88 697.74 o 9 4 0 379.59 322.53 39.38 o 10 4 0 3501.82 3610.85 192.02 o 11 4 0 4927.77 5272.39 180.73 o -12 5 0 2109.17 1866.50 124.86 o -11 5 0 2876.40 2473.05 148.55 o -10 5 0 139.25 152.46 19.65 o -9 5 0 706.67 689.95 37.86 o -8 5 0 11948.60 11910.34 351.49 o -7 5 0 4103.42 4163.57 132.64 o -6 5 0 2110.87 2096.72 72.73 o -5 5 0 2768.53 2820.31 91.47 o -4 5 0 182.37 239.39 16.17 o -3 5 0 661.61 874.91 33.92 o -2 5 0 45.71 50.00 5.32 o -1 5 0 745.41 698.04 21.25 o 0 5 0 4799.68 5015.77 119.65 o 1 5 0 1657.05 1740.07 46.02 o 2 5 0 55.81 58.25 6.96 o 3 5 0 4020.02 3880.25 96.05 o 4 5 0 380.76 592.27 64.42 o 5 5 0 110.36 102.69 14.16 o 6 5 0 730.97 773.75 39.15 o 7 5 0 3287.13 3199.12 149.87 o 8 5 0 1451.16 1450.03 98.65 o 9 5 0 1848.44 1858.38 157.92 o 10 5 0 6868.01 7076.47 466.59 o -12 6 0 2542.32 2225.33 143.09 o -11 6 0 4.60 54.32 17.51 o -10 6 0 348.22 315.16 31.93 o -9 6 0 6666.34 6811.40 258.39 o -8 6 0 9192.76 9182.22 275.59 o -7 6 0 307.68 318.69 23.01 o -6 6 0 175.44 229.39 18.81 o -5 6 0 13935.83 13976.08 402.99 o -4 6 0 17679.26 18064.98 515.13 o -3 6 0 345.61 345.21 19.19 o -2 6 0 7991.88 8333.68 194.94 o -1 6 0 20860.01 20763.27 474.73 o 0 6 0 4239.40 4346.75 105.93 o 2 6 0 10030.75 9770.21 232.61 o 3 6 0 23111.64 21070.90 578.06 o 4 6 0 33.93 64.59 12.20 o 5 6 0 127.20 153.53 17.10 o 6 6 0 7943.50 8265.72 255.71 o 7 6 0 4987.61 4984.06 164.65 o 8 6 0 1.31 97.53 20.21 o 9 6 0 89.37 131.47 21.06 o 10 6 0 3703.54 3689.83 237.46 o -11 7 0 13835.29 13419.26 889.83 o -10 7 0 136.98 162.91 21.96 o -9 7 0 627.09 679.66 41.00 o -8 7 0 10697.34 10937.16 326.59 o -7 7 0 27376.20 27299.14 778.83 o -6 7 0 1185.65 1266.91 51.21 o -5 7 0 17.69 39.36 11.28 o -4 7 0 26071.35 26680.18 754.81 o -3 7 0 401.46 431.24 59.10 o -2 7 0 26067.38 26891.64 758.93 o -1 7 0 2644.28 2788.04 71.15 o 0 7 0 30295.91 30694.46 700.68 o 1 7 0 16221.02 15725.96 364.58 o 2 7 0 13317.55 12397.25 290.87 o 3 7 0 1359.03 1256.02 49.78 o 4 7 0 1455.28 1454.37 57.68 o 5 7 0 20237.27 20746.63 608.21 o 6 7 0 6536.89 6822.95 283.62 o 7 7 0 5141.78 5196.31 254.86 o 8 7 0 6001.12 6145.98 399.53 o 9 7 0 12036.55 12048.57 635.26 o -11 8 0 7627.06 7424.58 556.83 o -10 8 0 2464.07 2513.86 97.30 o -9 8 0 2997.66 2998.41 114.93 o -8 8 0 273.66 338.63 28.20 o -7 8 0 163.14 187.77 19.69 o -6 8 0 9152.48 9026.01 270.57 o -5 8 0 5983.88 6053.67 186.10 o -4 8 0 368.86 375.50 23.63 o -3 8 0 9214.58 9432.35 277.57 o -2 8 0 15.72 81.09 28.72 o 0 8 0 6460.41 6405.75 154.65 o 1 8 0 423.14 473.24 27.22 o 2 8 0 3583.41 3376.71 117.81 o 3 8 0 9040.55 8804.01 266.98 o 4 8 0 2276.67 2295.72 83.84 o 5 8 0 2142.61 2196.46 83.05 o 6 8 0 2393.59 2499.54 93.65 o 7 8 0 5362.00 5399.27 179.37 o 8 8 0 1577.18 1609.40 72.00 o -10 9 0 58.80 97.06 20.90 o -9 9 0 590.99 613.45 38.64 o -8 9 0 13732.79 14125.81 417.92 o -7 9 0 3719.30 3840.71 129.65 o -6 9 0 773.18 829.53 41.05 o -5 9 0 2246.70 2188.24 79.67 o -4 9 0 12398.12 12858.32 376.39 o -3 9 0 96.45 108.63 14.54 o -2 9 0 5098.44 5014.86 156.71 o -1 9 0 8240.56 7951.21 237.66 o 0 9 0 1248.99 1372.22 52.79 o 1 9 0 15265.37 14598.76 422.15 o 2 9 0 3176.67 3191.72 106.67 o 3 9 0 2279.65 2403.60 86.11 o 4 9 0 1952.02 1936.69 74.71 o 5 9 0 11168.15 11189.91 341.00 o 6 9 0 172.37 198.14 22.86 o 7 9 0 8.95 30.60 16.05 o -10 10 0 336.90 375.14 34.09 o -9 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