#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2011088.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_2011088_Fobs loop_ _publ_author_name 'Liu, Guang' 'Liu, Jian' 'Wei, Yong-Ge' 'Liu, Qun' 'Zhang, Shi-Wei' _publ_section_title ; \m-Glycine-O:O'-di-\m-oxo-bis[(glycinato-N,O)oxomolybdenum(V)] ; _journal_issue 7 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 822 _journal_page_last 823 _journal_volume 56 _journal_year 2000 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 68.150 _cell_angle_beta 82.080 _cell_angle_gamma 86.080 _cell_length_a 5.7300 _cell_length_b 10.2130 _cell_length_c 12.2320 _exptl_crystal_F_000 468.00 _reflns_d_resolution_high 0.7107 _[local]_cod_data_source_file br1289Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' mo2 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 173.72 _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 6847.38 5080.27 524.91 o 2 0 0 825.48 640.82 47.52 o 3 0 0 8.38 9.57 1.46 o 4 0 0 572.77 473.42 53.39 o 5 0 0 1184.89 1046.27 68.03 o 6 0 0 2548.07 2050.80 88.18 o 7 0 0 237.52 242.50 30.24 o -7 1 0 2032.13 1912.59 82.03 o -6 1 0 376.10 298.73 24.95 o -5 1 0 71.25 63.62 6.28 o -4 1 0 794.82 701.05 34.86 o -3 1 0 113.91 97.00 9.21 o -2 1 0 23.97 7.83 1.65 o -1 1 0 24547.45 20294.00 695.61 o 0 1 0 934.96 929.23 33.16 o 1 1 0 42.60 41.77 3.38 o 2 1 0 6.27 28.93 3.05 o 3 1 0 1564.25 1388.33 55.73 o 4 1 0 1033.17 907.06 42.74 o 5 1 0 4855.33 4338.08 165.97 o 6 1 0 70.82 65.22 6.71 o 7 1 0 61.58 66.92 6.78 o -7 2 0 77.45 78.46 7.66 o -6 2 0 3.91 7.68 3.18 o -5 2 0 727.46 667.96 36.09 o -4 2 0 193.06 184.21 15.14 o -3 2 0 1328.23 1126.96 46.00 o -2 2 0 5203.00 4520.85 159.99 o -1 2 0 62.83 85.09 5.63 o 0 2 0 139.70 143.92 7.48 o 1 2 0 152.27 131.51 7.31 o 2 2 0 183.27 199.53 10.96 o 3 2 0 4184.07 4009.50 144.65 o 4 2 0 7249.01 6897.59 246.93 o 5 2 0 39.13 43.92 4.68 o 6 2 0 138.92 123.53 11.49 o 7 2 0 545.42 555.32 35.69 o -7 3 0 27.14 29.73 5.38 o -6 3 0 638.47 657.63 35.39 o -5 3 0 674.19 733.25 35.36 o -4 3 0 8752.38 9104.51 319.50 o -3 3 0 3542.96 3647.35 131.03 o -2 3 0 1633.95 1804.95 66.44 o -1 3 0 57.58 94.87 6.58 o 0 3 0 4817.79 5075.54 176.53 o 1 3 0 3.58 15.42 1.58 o 2 3 0 4423.12 4284.68 151.28 o 3 3 0 4113.74 4258.75 152.31 o 4 3 0 156.43 159.19 12.69 o 5 3 0 26.02 41.52 4.30 o 6 3 0 1000.70 1006.76 49.98 o 7 3 0 12.63 22.05 5.13 o -7 4 0 423.73 402.91 27.23 o -6 4 0 116.24 102.86 8.83 o -5 4 0 3251.07 3433.35 128.96 o -4 4 0 1156.32 1222.53 50.75 o -3 4 0 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16.99 o 2 6 0 5968.22 6059.93 215.02 o 3 6 0 1866.86 1934.24 75.40 o 4 6 0 936.53 965.59 43.62 o 5 6 0 382.19 404.32 25.43 o 6 6 0 8.58 7.38 9.18 o 7 6 0 135.07 138.54 13.89 o -6 7 0 397.34 366.93 25.85 o -5 7 0 1385.30 1403.44 62.24 o -4 7 0 438.88 452.92 26.80 o -3 7 0 1053.63 1102.13 47.25 o -2 7 0 354.62 382.99 21.32 o -1 7 0 60.93 50.95 4.60 o 0 7 0 190.13 195.35 13.06 o 1 7 0 2780.13 2838.72 105.26 o 2 7 0 1549.95 1618.29 64.44 o 3 7 0 2121.49 2083.74 81.88 o 4 7 0 2330.72 2425.82 95.05 o 5 7 0 2.58 7.96 3.35 o 6 7 0 107.21 111.54 11.54 o -6 8 0 322.23 307.52 24.95 o -5 8 0 0.43 -11.14 11.14 o -4 8 0 997.67 979.28 46.27 o -3 8 0 145.87 168.62 14.49 o -2 8 0 5.42 4.60 5.81 o -1 8 0 893.79 951.58 41.54 o 0 8 0 3389.55 3445.27 127.33 o 1 8 0 527.54 538.48 27.83 o 2 8 0 1542.48 1604.27 65.34 o 3 8 0 1040.57 1054.71 47.25 o 4 8 0 1.15 5.41 6.08 o 5 8 0 626.38 658.48 35.94 o 6 8 0 847.75 768.16 44.40 o -5 9 0 1219.10 1162.62 55.91 o -4 9 0 124.53 122.18 10.99 o -3 9 0 86.76 79.48 7.66 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53.45 4.83 o 0 -9 1 2847.02 2764.44 106.51 o 1 -9 1 2952.64 3120.01 118.57 o 2 -9 1 96.66 123.58 9.74 o 3 -9 1 145.24 139.24 14.34 o 4 -9 1 208.63 224.03 19.60 o 5 -9 1 14.76 22.42 5.01 o -6 -8 1 514.54 555.52 34.99 o -5 -8 1 73.70 76.95 8.11 o -4 -8 1 105.27 105.03 10.14 o -3 -8 1 794.45 805.30 39.39 o -2 -8 1 6.05 -2.18 7.71 o -1 -8 1 1943.94 1956.49 77.30 o 0 -8 1 1035.44 1097.95 47.05 o 1 -8 1 42.36 47.42 4.58 o 2 -8 1 485.72 496.28 26.83 o 3 -8 1 478.38 533.30 28.90 o 4 -8 1 43.10 58.64 5.63 o 5 -8 1 1495.18 1454.32 65.94 o 6 -8 1 905.07 873.60 47.27 o -6 -7 1 72.56 69.70 7.21 o -5 -7 1 89.10 75.60 7.03 o -4 -7 1 302.11 310.79 20.82 o -3 -7 1 12.28 15.69 3.88 o -2 -7 1 3985.26 4033.12 147.73 o -1 -7 1 1328.37 1367.26 55.13 o 0 -7 1 0.12 -1.00 5.13 o 1 -7 1 205.03 213.32 14.46 o 2 -7 1 2730.93 2788.97 104.93 o 3 -7 1 158.65 198.70 15.94 o 4 -7 1 3242.21 3359.95 127.23 o 5 -7 1 1542.67 1508.27 66.04 o 6 -7 1 0.16 6.33 9.46 o -7 -6 1 63.78 54.58 6.83 o -6 -6 1 3.29 -0.63 8.63 o -5 -6 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