#------------------------------------------------------------------------------ #$Date: 2016-04-03 05:01:52 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181213 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/92/2229259.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_2229259_Fobs loop_ _publ_author_name 'Li, Bao' 'Ye, Ling' 'Wu, Li-Xin' _publ_section_title ; [Al(H~2~O)~6~][Cr(OH)~6~Mo~6~O~18~]·10H~2~O ; _journal_coeditor_code WM2434 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first i8 _journal_volume 67 _journal_year 2011 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 101.259 _cell_angle_beta 97.024 _cell_angle_gamma 101.806 _cell_length_a 6.8086 _cell_length_b 11.2675 _cell_length_c 11.5959 _exptl_crystal_F_000 647.00 _reflns_d_resolution_high 0.7701 _cod_data_source_file wm2434Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' shelxl in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 257.63 _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 4 0 0 241.00 253.19 15.68 o 5 0 0 1369.78 1314.22 48.88 o 6 0 0 5343.24 5260.39 183.74 o 7 0 0 652.13 657.79 39.40 o 8 0 0 1104.01 1167.07 60.29 o -8 1 0 430.14 457.58 88.20 o -7 1 0 18.20 13.57 15.27 o -6 1 0 1964.28 1875.62 71.69 o -5 1 0 1754.21 1721.51 61.82 o -4 1 0 1428.14 1750.87 334.62 o -3 1 0 6700.99 7443.00 454.08 o -2 1 0 6267.70 7700.67 508.11 o -1 1 0 25212.28 29832.05 883.65 o 1 1 0 4583.47 5165.16 131.30 o 2 1 0 25224.58 29713.95 1406.58 o 3 1 0 633.75 1064.10 121.88 o 4 1 0 202.74 401.57 104.19 o 5 1 0 16010.94 16324.64 653.43 o 6 1 0 233.81 266.78 25.68 o 7 1 0 3.93 23.93 22.59 o 8 1 0 2081.60 2012.15 94.54 o -8 2 0 224.30 254.55 22.93 o -7 2 0 499.25 425.13 44.45 o -6 2 0 0.76 3.18 10.47 o -5 2 0 111.66 142.24 12.40 o -4 2 0 10456.99 11980.15 401.20 o -3 2 0 348.26 369.87 61.79 o -2 2 0 18.58 6.38 6.35 o -1 2 0 42123.93 45942.53 1641.74 o 0 2 0 1132.28 1129.83 22.19 o 1 2 0 9050.08 9992.62 226.49 o 2 2 0 4079.61 3561.50 145.63 o 3 2 0 732.01 1331.42 417.98 o 4 2 0 9710.66 11690.96 1719.64 o 5 2 0 13605.28 14086.25 525.83 o 6 2 0 0.91 -1.95 16.22 o 7 2 0 4970.96 4832.66 181.73 o 8 2 0 340.66 341.69 66.88 o -8 3 0 451.52 483.40 33.11 o -7 3 0 158.90 148.36 18.42 o -6 3 0 2035.93 2392.04 251.86 o -5 3 0 487.62 524.90 21.72 o -4 3 0 195.33 178.84 13.30 o -3 3 0 587.16 593.18 19.52 o -2 3 0 4411.57 3931.34 196.55 o -1 3 0 76.28 75.30 7.52 o 0 3 0 2704.85 2855.59 46.22 o 1 3 0 18966.79 22210.96 619.49 o 2 3 0 1477.22 1517.09 72.69 o 3 3 0 43.18 108.96 48.95 o 4 3 0 11897.05 12748.84 747.51 o 5 3 0 97.30 66.63 44.83 o 6 3 0 400.14 394.21 26.25 o 7 3 0 3867.81 3775.65 151.03 o -8 4 0 300.68 284.26 25.82 o -7 4 0 91.51 69.97 8.61 o -6 4 0 200.71 211.49 11.75 o -5 4 0 86.60 95.93 12.49 o -4 4 0 1578.45 1753.08 45.91 o -3 4 0 360.45 381.71 12.77 o -2 4 0 127.50 120.62 12.80 o -1 4 0 169.06 150.50 19.94 o 0 4 0 1.59 570.54 26.01 o 1 4 0 5465.81 6682.30 279.51 o 2 4 0 3742.75 3606.73 82.94 o 3 4 0 8474.76 8534.48 264.98 o 4 4 0 2144.19 2333.97 129.88 o 5 4 0 144.73 211.59 22.05 o 6 4 0 5615.62 5657.97 250.06 o 7 4 0 22.85 30.19 14.41 o -8 5 0 30.35 36.74 14.34 o -7 5 0 55.66 25.33 25.10 o -6 5 0 1389.98 1560.63 98.62 o -5 5 0 2687.16 2693.08 87.47 o -4 5 0 613.70 662.46 21.67 o -3 5 0 731.28 802.23 17.10 o -2 5 0 1028.74 1028.14 19.23 o -1 5 0 2427.25 2354.09 40.13 o 0 5 0 775.06 1663.02 42.88 o 1 5 0 1468.98 1549.38 28.37 o 2 5 0 255.16 238.59 12.64 o 3 5 0 3339.40 3341.10 83.60 o 4 5 0 1635.09 1640.52 62.27 o 5 5 0 151.99 189.60 20.11 o 6 5 0 1069.49 1135.09 63.19 o 7 5 0 1350.39 1352.22 59.87 o -8 6 0 262.71 293.73 32.21 o -7 6 0 109.08 132.74 12.57 o -6 6 0 1357.84 1389.31 41.68 o -5 6 0 121.74 157.38 11.86 o -4 6 0 2127.61 2032.45 51.54 o -3 6 0 758.94 786.70 19.12 o -2 6 0 32.23 222.79 10.45 o -1 6 0 113.46 346.94 25.23 o 0 6 0 1464.37 1340.48 34.55 o 1 6 0 3112.17 3201.98 67.13 o 2 6 0 53.89 39.62 9.45 o 3 6 0 928.19 913.03 28.14 o 4 6 0 561.86 553.38 27.62 o 5 6 0 1634.77 1762.76 48.95 o 6 6 0 272.99 285.31 40.71 o -8 7 0 962.99 994.62 50.82 o -7 7 0 1422.18 1374.28 40.31 o -6 7 0 16.57 26.29 7.52 o -5 7 0 474.78 473.02 48.70 o -4 7 0 2916.40 3034.25 65.04 o -3 7 0 134.98 165.11 13.85 o -2 7 0 1541.77 1438.43 28.54 o -1 7 0 4746.73 4805.82 104.06 o 0 7 0 1438.70 1412.07 25.90 o 1 7 0 2731.72 2593.10 64.68 o 2 7 0 365.39 327.89 16.96 o 3 7 0 860.70 881.53 66.39 o 4 7 0 152.78 147.00 15.75 o 5 7 0 52.77 59.82 9.85 o 6 7 0 454.04 442.00 34.86 o -8 8 0 41.65 36.62 14.09 o -7 8 0 132.91 119.18 10.39 o -6 8 0 2929.51 2967.75 95.60 o -5 8 0 1703.89 1736.67 49.09 o -4 8 0 41.53 61.19 10.36 o -3 8 0 1233.51 1243.50 50.36 o -2 8 0 2527.20 2531.80 48.82 o -1 8 0 111.76 142.14 7.58 o 0 8 0 162.88 145.82 10.00 o 1 8 0 2055.00 2181.79 62.84 o 2 8 0 88.66 94.75 10.64 o 3 8 0 702.61 686.88 25.61 o 4 8 0 45.11 53.26 11.62 o 5 8 0 376.59 418.37 21.17 o -7 9 0 2432.66 2389.42 86.88 o -6 9 0 33.54 36.73 12.34 o -5 9 0 933.51 984.99 46.52 o -4 9 0 4468.78 4516.45 103.48 o -3 9 0 51.29 66.05 5.50 o -2 9 0 714.30 691.70 14.19 o -1 9 0 1729.38 1757.41 33.78 o 0 9 0 1175.96 1185.55 25.64 o 1 9 0 233.20 227.14 22.58 o 2 9 0 138.31 126.42 10.21 o 3 9 0 684.59 663.66 27.87 o 4 9 0 628.66 632.47 32.23 o 5 9 0 170.37 189.92 19.52 o -7 10 0 5207.00 5036.29 127.05 o -6 10 0 152.57 166.38 21.21 o -5 10 0 1641.06 1636.26 42.56 o -4 10 0 3590.65 3627.58 85.91 o -3 10 0 1177.00 1060.65 58.41 o -2 10 0 1511.83 1420.90 47.77 o -1 10 0 148.49 157.52 7.67 o 0 10 0 1214.20 1251.22 33.28 o 1 10 0 1449.13 1481.14 46.71 o 2 10 0 2.70 -1.18 6.54 o 3 10 0 298.56 257.05 16.45 o 4 10 0 182.71 214.29 17.49 o -7 11 0 318.48 357.64 27.62 o -6 11 0 4.94 27.14 23.75 o -5 11 0 3939.46 4049.61 123.49 o -4 11 0 22.56 19.40 6.86 o -3 11 0 140.62 81.57 10.21 o -2 11 0 6479.47 5898.01 196.19 o -1 11 0 938.58 887.84 28.69 o 0 11 0 16.86 20.27 8.65 o 1 11 0 1969.90 1938.20 153.86 o 2 11 0 919.67 990.68 35.38 o 3 11 0 30.08 23.51 13.51 o -6 12 0 1509.69 1489.21 110.49 o -5 12 0 1179.27 1203.77 97.41 o -4 12 0 116.96 141.37 21.56 o -3 12 0 6187.75 6192.40 223.08 o -2 12 0 2176.22 1584.92 255.58 o -1 12 0 86.00 101.65 9.62 o 0 12 0 5761.30 5634.74 134.97 o 1 12 0 32.72 23.92 10.42 o 2 12 0 26.43 33.63 9.66 o -5 13 0 380.56 418.70 67.36 o -4 13 0 226.31 255.18 40.82 o -3 13 0 4658.22 4715.25 163.16 o -2 13 0 354.05 309.79 32.17 o -1 13 0 1506.64 1403.09 66.68 o 0 13 0 1697.13 1544.94 110.49 o 1 13 0 543.45 605.28 62.03 o -3 14 0 651.37 708.29 51.61 o -2 14 0 186.13 190.07 22.89 o -1 14 0 5648.62 5530.87 268.96 o 0 -14 1 812.64 786.52 50.88 o 1 -14 1 1314.18 1311.84 75.11 o 2 -14 1 423.82 407.07 68.33 o 3 -14 1 266.52 267.99 59.12 o 4 -14 1 2665.60 2913.00 149.26 o -2 -13 1 42.86 45.92 12.64 o -1 -13 1 1243.40 1165.19 40.27 o 0 -13 1 147.03 163.41 23.75 o 1 -13 1 0.81 6.78 24.23 o 2 -13 1 1145.75 1147.07 66.88 o 3 -13 1 2716.23 2318.57 385.99 o 4 -13 1 19.53 40.71 14.76 o 5 -13 1 110.39 61.55 57.91 o -3 -12 1 138.83 120.20 32.71 o -2 -12 1 310.29 298.58 21.33 o -1 -12 1 356.37 375.36 17.65 o 0 -12 1 16.27 20.22 14.30 o 1 -12 1 1792.15 1721.24 84.73 o 2 -12 1 12.63 20.20 4.60 o 3 -12 1 170.58 156.60 12.15 o 4 -12 1 1860.28 1976.84 79.88 o 5 -12 1 52.35 37.95 15.56 o 6 -12 1 161.89 19.87 15.51 o -4 -11 1 235.81 255.86 23.99 o -3 -11 1 153.14 141.16 21.81 o -2 -11 1 572.67 561.41 36.01 o -1 -11 1 224.43 251.74 24.37 o 0 -11 1 333.86 359.98 32.23 o 1 -11 1 509.02 576.57 17.36 o 2 -11 1 82.99 120.06 7.56 o 3 -11 1 413.65 421.77 71.01 o 4 -11 1 143.35 162.79 19.18 o 5 -11 1 299.06 299.98 16.97 o 6 -11 1 798.54 786.74 31.70 o -4 -10 1 547.45 541.95 26.75 o -3 -10 1 63.64 59.16 16.75 o -2 -10 1 584.47 619.81 26.80 o -1 -10 1 853.37 826.16 22.24 o 0 -10 1 374.96 450.96 17.76 o 1 -10 1 123.92 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17.02 o 2 -2 14 954.23 1043.85 77.54 o -4 -1 14 2151.94 2107.48 79.96 o -3 -1 14 553.41 556.94 39.80 o -2 -1 14 11.92 35.89 23.32 o -1 -1 14 3787.11 3753.53 147.08 o 0 -1 14 69.53 95.31 24.29 o 1 -1 14 55.60 48.69 21.13 o -4 0 14 2218.08 2120.10 102.79 o -3 0 14 308.90 291.38 28.15 o -2 0 14 1111.18 1176.20 69.80 o -1 0 14 1955.44 1940.51 83.19 o 0 0 14 82.75 67.07 20.91 o 1 0 14 2826.38 2845.56 121.12 o -3 1 14 41.13 59.83 20.69 o -2 1 14 1769.63 1700.45 81.36 o -1 1 14 298.51 277.56 34.65 o 0 1 14 116.43 135.25 35.76 o -3 2 14 520.58 499.78 26.06 o -2 2 14 118.34 121.72 16.39 o -1 2 14 301.03 276.60 22.05 o -1 -3 15 24.62 14.22 25.35 o -1 -2 15 129.10 127.86 25.50 o