#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:22:13 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181225 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/03/2230391.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_2230391_Fobs loop_ _publ_author_name 'Ngan, Ngui Khiong' 'Wong, Richard Chee Seng' 'Lo, Kong Mun' 'Ng, Seik Weng' _publ_section_title ; Aqua[N'-(3-ethoxy-2-oxidobenzyl-\kO)furan-1-carbohydrazidato-\k^2^N',O]dioxidomolybdenum(VI)--4,4'-bipyridine (2/1) ; _journal_coeditor_code JH2290 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m748 _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 78.784 _cell_angle_beta 78.461 _cell_angle_gamma 69.573 _cell_length_a 7.9237 _cell_length_b 10.1869 _cell_length_c 13.3215 _exptl_crystal_F_000 502.00 _reflns_d_resolution_high 0.7697 _cod_data_source_file jh2290Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 215.41 _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 98.44 103.36 3.46 o 2 0 0 10745.39 10912.01 173.67 o 3 0 0 83.82 93.66 3.26 o 4 0 0 2265.48 2232.89 38.77 o 5 0 0 1.12 1.83 0.67 o 6 0 0 1043.98 1043.06 19.04 o 7 0 0 23.36 19.18 1.51 o 8 0 0 392.95 402.75 10.10 o 9 0 0 0.04 -0.74 1.35 o -9 1 0 409.64 408.85 15.02 o -8 1 0 692.01 711.37 13.90 o -7 1 0 1219.67 1225.20 22.35 o -6 1 0 106.31 115.10 3.18 o -5 1 0 2257.57 2172.56 37.94 o -4 1 0 173.19 167.00 3.13 o -3 1 0 396.54 350.12 5.57 o -2 1 0 129.15 110.39 2.00 o -1 1 0 5496.16 5322.14 76.90 o 0 1 0 3586.24 2798.46 74.87 o 1 1 0 6243.68 6660.19 290.51 o 2 1 0 21.05 40.33 0.91 o 3 1 0 3266.30 3367.07 48.26 o 4 1 0 108.68 87.21 3.03 o 5 1 0 3366.44 3498.96 69.13 o 6 1 0 285.73 267.92 5.90 o 7 1 0 626.38 624.85 12.23 o 8 1 0 99.16 93.35 3.28 o 9 1 0 337.58 352.05 8.08 o -8 2 0 52.35 59.65 4.85 o -7 2 0 285.27 303.96 5.73 o -6 2 0 791.46 798.76 12.55 o -5 2 0 970.90 1024.82 13.70 o -4 2 0 907.79 926.38 12.29 o -3 2 0 339.89 319.80 4.56 o -2 2 0 381.17 325.37 5.37 o -1 2 0 2366.20 2345.33 29.68 o 0 2 0 8896.44 8549.98 361.01 o 1 2 0 10432.93 10858.48 663.53 o 2 2 0 708.14 695.81 10.57 o 3 2 0 1474.80 1514.36 19.59 o 4 2 0 1546.42 1491.58 26.28 o 5 2 0 395.87 418.40 8.29 o 6 2 0 1068.58 1049.15 19.23 o 7 2 0 39.59 38.68 2.17 o 8 2 0 219.43 204.24 5.32 o 9 2 0 46.92 40.36 2.51 o -8 3 0 403.22 426.08 15.40 o -7 3 0 26.18 33.18 3.80 o -6 3 0 7.37 3.12 1.27 o -5 3 0 254.91 277.90 4.40 o -4 3 0 889.26 834.47 12.88 o -3 3 0 0.91 1.57 0.58 o -2 3 0 761.04 663.22 8.74 o -1 3 0 142.09 116.26 3.10 o 0 3 0 1513.60 1349.42 25.90 o 1 3 0 301.03 348.27 5.50 o 2 3 0 117.54 77.35 4.18 o 3 3 0 2307.57 2600.59 38.99 o 4 3 0 3092.41 3306.32 57.13 o 5 3 0 2932.37 3204.15 60.65 o 6 3 0 119.56 122.33 3.44 o 7 3 0 273.79 244.09 9.20 o 8 3 0 382.04 384.46 8.50 o 9 3 0 48.92 45.55 2.62 o 10 3 0 271.44 294.35 10.72 o -8 4 0 13.01 18.29 3.53 o -7 4 0 331.20 338.78 8.96 o -6 4 0 452.35 420.16 10.13 o -5 4 0 1123.15 1072.25 21.82 o -4 4 0 91.06 93.51 1.91 o -3 4 0 1872.59 1796.23 23.04 o -2 4 0 18.09 21.80 1.30 o -1 4 0 152.58 70.14 2.43 o 0 4 0 595.53 604.56 12.02 o 1 4 0 14.11 3.45 0.75 o 2 4 0 1409.01 1456.02 28.65 o 3 4 0 4278.14 4398.77 75.49 o 4 4 0 371.97 415.31 8.28 o 5 4 0 2806.72 2893.65 50.42 o 6 4 0 1313.34 1350.35 24.48 o 7 4 0 695.71 712.24 13.88 o 8 4 0 52.67 54.33 2.66 o 9 4 0 626.41 605.34 12.60 o 10 4 0 128.90 146.51 6.93 o -7 5 0 30.68 37.61 2.93 o -6 5 0 668.01 670.73 14.96 o -5 5 0 0.93 2.40 2.30 o -4 5 0 929.43 879.65 18.14 o -3 5 0 332.80 307.56 7.38 o -2 5 0 2754.77 2735.65 51.66 o -1 5 0 232.07 236.54 5.67 o 0 5 0 1075.40 1007.90 19.61 o 1 5 0 244.02 282.36 4.84 o 2 5 0 2302.84 2394.57 49.40 o 3 5 0 749.05 813.48 14.71 o 4 5 0 2699.40 2997.66 43.75 o 5 5 0 1.07 0.78 0.38 o 6 5 0 1219.38 1257.79 22.94 o 7 5 0 394.79 370.08 8.07 o 8 5 0 1222.53 1192.29 22.38 o 9 5 0 107.08 96.75 4.64 o 10 5 0 698.96 692.72 20.93 o -6 6 0 291.08 276.68 7.75 o -5 6 0 1266.18 1260.91 25.69 o -4 6 0 385.20 354.38 8.67 o -3 6 0 1089.31 1028.62 20.84 o -2 6 0 982.42 969.09 21.51 o -1 6 0 2334.11 2244.79 42.71 o 0 6 0 303.19 251.95 6.01 o 1 6 0 3521.81 3912.72 58.45 o 2 6 0 31.32 43.20 1.92 o 3 6 0 1580.92 1737.33 32.20 o 4 6 0 666.78 660.71 12.35 o 5 6 0 1171.55 1271.54 19.22 o 7 6 0 1487.03 1488.03 33.49 o 8 6 0 150.88 135.94 4.24 o 9 6 0 731.53 699.58 20.80 o -6 7 0 293.18 283.86 8.09 o -5 7 0 235.17 231.65 6.77 o -4 7 0 43.67 38.65 2.76 o -3 7 0 748.95 735.67 15.72 o -2 7 0 351.63 350.41 8.41 o -1 7 0 2519.50 2534.81 48.30 o 0 7 0 171.98 167.41 6.13 o 1 7 0 1493.78 1570.83 23.98 o 2 7 0 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400.25 10.12 o -1 10 0 0.46 1.73 1.52 o 0 10 0 1129.68 1063.60 29.93 o 1 10 0 84.98 75.02 3.46 o 2 10 0 1367.88 1304.87 37.30 o 3 10 0 129.14 133.67 6.56 o 4 10 0 1987.86 1977.73 54.93 o 5 10 0 66.22 74.27 3.09 o 6 10 0 992.90 977.38 19.68 o 7 10 0 16.90 18.16 3.57 o 8 10 0 288.08 283.68 7.57 o -2 11 0 150.28 145.66 5.50 o -1 11 0 320.00 333.80 9.02 o 0 11 0 108.46 106.82 4.45 o 1 11 0 345.15 345.64 12.60 o 2 11 0 40.46 46.03 4.37 o 3 11 0 401.94 401.85 13.99 o 4 11 0 118.61 111.63 6.35 o 5 11 0 2697.07 2654.59 73.15 o 6 11 0 424.64 470.78 16.15 o 7 11 0 98.96 99.69 4.53 o 0 12 0 216.16 227.15 7.09 o 1 12 0 367.77 344.68 13.06 o 2 12 0 133.88 128.68 7.15 o 3 12 0 433.64 397.71 14.28 o 4 12 0 338.59 300.19 11.71 o 5 12 0 720.94 707.87 22.51 o 6 12 0 554.13 533.40 18.21 o -6 -12 1 377.53 370.53 14.07 o -5 -12 1 0.42 0.41 2.65 o -4 -12 1 196.51 188.38 8.82 o -3 -12 1 17.34 10.37 3.15 o -2 -12 1 338.43 357.68 13.31 o -1 -12 1 10.44 6.21 2.85 o 0 -12 1 312.30 332.31 9.21 o -7 -11 1 402.25 387.43 13.66 o -6 -11 1 156.46 153.54 7.83 o -5 -11 1 1518.89 1566.05 44.88 o -4 -11 1 373.84 378.97 13.56 o -3 -11 1 333.00 330.84 12.29 o -2 -11 1 53.04 61.64 4.93 o -1 -11 1 262.94 261.72 10.52 o 0 -11 1 71.59 81.20 3.94 o 1 -11 1 409.68 453.19 11.35 o 2 -11 1 73.70 82.72 4.22 o -8 -10 1 31.17 30.23 4.75 o -7 -10 1 205.47 230.15 12.77 o -6 -10 1 85.97 94.10 3.70 o -5 -10 1 611.66 621.35 13.13 o -4 -10 1 158.62 166.20 7.71 o -3 -10 1 439.46 456.41 15.14 o -2 -10 1 196.67 195.12 8.32 o -1 -10 1 315.53 300.50 11.17 o 0 -10 1 172.23 156.82 6.56 o 1 -10 1 381.95 349.32 9.03 o 2 -10 1 428.94 398.74 12.17 o 3 -10 1 104.99 99.71 8.01 o -8 -9 1 312.29 295.21 10.48 o -7 -9 1 257.69 235.30 8.58 o -6 -9 1 423.94 413.69 9.47 o -5 -9 1 545.61 519.45 11.19 o -4 -9 1 1142.25 1165.67 22.56 o -3 -9 1 17.21 22.74 3.04 o -2 -9 1 1129.94 1095.59 31.56 o -1 -9 1 0.34 -0.79 1.56 o 0 -9 1 24.45 36.90 6.93 o 1 -9 1 0.27 0.95 1.38 o 2 -9 1 896.75 832.42 17.91 o 3 -9 1 9.90 12.22 2.00 o 4 -9 1 197.82 199.63 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