#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/63/2206399.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_2206399_Fobs loop_ _publ_author_name 'Wu, Ping-Fan' 'Li, Dong-Sheng' 'Meng, Xiang-Gao' 'Zhong, Xiao-Ling' 'Jiang, Chao' 'Zhu, Yu-Lin' 'Wei, Yong-Ge' _publ_section_title ; Di-\m-oxo-bis[(histidinato-\k^3^N,N,O)oxomolybdenum(V)] trihydrate ; _journal_coeditor_code CV6543 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1553 _journal_page_last m1555 _journal_volume 61 _journal_year 2005 _space_group_IT_number 4 _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _cell_angle_alpha 90.000 _cell_angle_beta 113.136 _cell_angle_gamma 90.000 _cell_length_a 10.9594 _cell_length_b 8.7222 _cell_length_c 11.5783 _exptl_crystal_F_000 616.00 _reflns_d_resolution_high 0.7828 _[local]_cod_data_source_file cv6543Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 050607bm in P2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 181.92 _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+1/2, -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 6 -4 0 2149.16 2132.94 76.28 o 7 -4 0 582.59 588.46 27.15 o 8 -4 0 802.47 783.51 34.69 o 9 -4 0 1861.95 1928.29 72.32 o 10 -4 0 899.44 876.93 38.97 o 11 -4 0 139.51 140.04 13.16 o 12 -4 0 594.82 621.04 33.32 o 4 -3 0 3429.14 3404.45 110.17 o 5 -3 0 1671.58 1609.57 54.36 o 6 -3 0 905.67 859.08 33.57 o 7 -3 0 299.58 285.84 16.30 o 8 -3 0 3375.03 3381.72 110.40 o 9 -3 0 316.05 324.12 18.96 o 10 -3 0 121.21 129.76 11.73 o 11 -3 0 796.72 820.31 37.74 o 12 -3 0 605.78 619.95 32.72 o 3 -2 0 1978.24 1982.65 62.87 o 4 -2 0 2198.45 2068.96 68.78 o 5 -2 0 2270.91 2370.35 75.66 o 6 -2 0 1440.12 1460.54 51.10 o 7 -2 0 548.74 562.40 24.55 o 8 -2 0 624.51 609.36 27.55 o 9 -2 0 2195.28 2225.07 78.20 o 10 -2 0 345.90 352.39 20.73 o 11 -2 0 192.19 208.70 15.82 o 12 -2 0 188.03 220.20 16.67 o 1 -1 0 10157.72 9684.43 287.98 o 2 -1 0 3581.10 3650.83 111.43 o 3 -1 0 6340.48 6314.20 141.64 o 4 -1 0 6977.36 6968.27 155.01 o 5 -1 0 6330.89 6130.92 138.54 o 6 -1 0 646.50 658.34 19.45 o 7 -1 0 661.32 695.23 29.88 o 8 -1 0 1617.67 1492.23 56.16 o 9 -1 0 70.89 69.49 8.82 o 10 -1 0 754.75 762.24 33.63 o 11 -1 0 343.03 328.12 20.58 o 12 -1 0 1105.59 1075.29 47.45 o 1 0 0 146.13 158.93 4.30 o 2 0 0 2248.72 2309.21 42.58 o 3 0 0 1008.69 979.23 19.15 o 4 0 0 10049.12 9536.41 171.68 o 5 0 0 1485.87 1418.51 28.03 o 6 0 0 414.91 442.86 15.22 o 7 0 0 9.95 12.63 5.06 o 8 0 0 551.57 522.25 39.94 o 9 0 0 6183.92 5811.72 185.17 o 10 0 0 116.87 110.52 10.42 o 11 0 0 602.79 599.48 30.15 o 12 0 0 286.77 257.37 18.59 o 1 1 0 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10 3 0 117.16 127.76 12.33 o 11 3 0 803.85 779.17 37.91 o 12 3 0 588.01 636.83 33.75 o 0 4 0 13179.34 12833.50 386.76 o 1 4 0 8983.44 8958.73 157.80 o 2 4 0 3326.69 3376.24 74.98 o 3 4 0 2224.88 2267.73 42.78 o 4 4 0 3100.42 3114.85 57.77 o 5 4 0 2568.82 2645.60 50.12 o 6 4 0 2206.76 2317.89 53.67 o 7 4 0 589.66 603.82 27.52 o 8 4 0 805.67 808.92 34.89 o 9 4 0 1922.08 2042.81 73.03 o 10 4 0 888.57 825.60 38.66 o 11 4 0 133.93 180.06 15.30 o 12 4 0 589.40 634.09 34.23 o 1 5 0 2036.97 2094.06 39.99 o 2 5 0 4559.15 4737.50 85.88 o 3 5 0 1281.24 1281.09 32.15 o 4 5 0 886.23 913.93 20.11 o 5 5 0 1581.45 1641.31 33.22 o 6 5 0 742.60 732.93 24.11 o 7 5 0 1546.45 1531.58 40.35 o 8 5 0 259.33 287.89 12.88 o 9 5 0 278.72 281.59 13.33 o 10 5 0 119.20 124.86 8.88 o 11 5 0 745.05 827.54 40.06 o 0 6 0 2376.33 2429.14 57.39 o 1 6 0 2780.89 2776.24 52.55 o 2 6 0 909.76 936.32 20.58 o 3 6 0 2725.53 2729.56 166.68 o 4 6 0 754.57 727.02 17.34 o 5 6 0 1142.53 1168.86 29.25 o 6 6 0 1404.48 1419.98 43.05 o 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27.01 o -13 -2 1 763.89 738.83 37.43 o -12 -2 1 327.01 332.00 21.13 o -11 -2 1 47.68 49.59 8.08 o -10 -2 1 93.24 89.02 9.28 o -9 -2 1 2770.27 2762.23 94.73 o -8 -2 1 133.68 129.56 7.15 o -7 -2 1 464.76 462.15 15.13 o -6 -2 1 1955.46 2000.21 47.43 o -5 -2 1 5023.61 5028.19 114.93 o -4 -2 1 6744.88 6940.03 248.22 o -3 -2 1 206.69 163.50 8.25 o 3 -2 1 406.14 392.04 15.22 o 4 -2 1 2967.80 2701.44 86.88 o 5 -2 1 1843.27 1900.66 62.41 o 6 -2 1 1357.13 1283.96 47.65 o 7 -2 1 2867.84 2889.81 97.30 o 8 -2 1 381.84 363.58 19.98 o 9 -2 1 666.58 690.36 31.95 o 10 -2 1 279.55 270.85 18.21 o 11 -2 1 1057.95 1074.32 46.36 o 12 -2 1 49.17 47.65 8.94 o -13 -1 1 359.42 350.16 22.50 o -12 -1 1 156.07 174.69 14.19 o -11 -1 1 206.86 199.16 14.90 o -10 -1 1 2743.03 2584.45 89.02 o -9 -1 1 501.88 475.89 23.32 o -8 -1 1 529.23 529.99 22.27 o -7 -1 1 1077.95 1131.78 60.17 o -6 -1 1 3221.06 3160.41 74.70 o -5 -1 1 9687.84 9578.45 213.56 o -4 -1 1 3878.49 4008.04 90.18 o -3 -1 1 1921.12 2010.44 47.43 o -2 -1 1 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