#------------------------------------------------------------------------------ #$Date: 2016-04-03 04:45:15 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181191 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/70/2227032.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_2227032_Fobs loop_ _publ_author_name 'DeBurgomaster, Paul' 'Zubieta, Jon' _publ_section_title ; A binuclear molybdenum oxyfluoride: \m-oxido-bis[(2,2'-bipyridyl)fluoridodioxidomolybdenum(VI)] ; _journal_coeditor_code OM2344 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m909 _journal_volume 66 _journal_year 2010 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 108.933 _cell_angle_gamma 90.000 _cell_length_a 6.9180 _cell_length_b 15.6494 _cell_length_c 10.4544 _exptl_crystal_F_000 612.00 _reflns_d_resolution_high 0.7497 _cod_data_source_file om2344Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' p21c in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 205.65 _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+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' 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 9419.59 10402.22 153.50 o 2 0 0 1949.79 1871.81 33.99 o 3 0 0 2324.44 2047.12 64.75 o 4 0 0 48.50 42.82 7.46 o 5 0 0 4882.46 4608.66 75.78 o 6 0 0 5842.28 5665.53 82.82 o 7 0 0 469.58 490.48 28.54 o 8 0 0 363.52 422.66 50.06 o 1 1 0 155.25 155.13 4.70 o 2 1 0 2879.17 2983.85 26.24 o 3 1 0 3.28 26.35 12.36 o 4 1 0 371.47 319.55 11.97 o 5 1 0 1946.22 1918.11 28.84 o 6 1 0 287.26 291.07 12.60 o 7 1 0 355.76 394.35 22.74 o 8 1 0 35.88 65.99 13.10 o 0 2 0 30899.21 31171.89 451.07 o 1 2 0 10246.02 10788.03 65.47 o 2 2 0 5335.04 5395.13 40.63 o 3 2 0 2545.77 2366.28 26.30 o 4 2 0 1444.92 1371.86 23.94 o 5 2 0 2335.91 2153.90 33.92 o 6 2 0 3804.20 3590.24 44.67 o 7 2 0 66.90 83.76 11.92 o 8 2 0 217.39 280.56 61.44 o 1 3 0 25134.79 26492.05 150.36 o 2 3 0 2524.56 2405.82 24.15 o 3 3 0 12.83 13.26 3.70 o 4 3 0 4569.11 4423.38 47.94 o 5 3 0 4006.87 3914.14 48.50 o 6 3 0 439.70 437.03 16.28 o 7 3 0 1350.95 1292.30 41.97 o 8 3 0 332.65 383.11 60.32 o 0 4 0 0.57 2.38 8.58 o 1 4 0 22.44 32.09 3.70 o 2 4 0 457.65 430.53 10.07 o 3 4 0 964.21 884.63 16.93 o 4 4 0 17.13 18.45 4.90 o 5 4 0 95.59 99.31 9.18 o 6 4 0 277.51 295.24 13.61 o 7 4 0 179.90 190.74 23.07 o 8 4 0 9.19 37.18 13.29 o 1 5 0 16160.77 16694.88 110.81 o 2 5 0 5578.60 5555.31 45.01 o 3 5 0 398.20 421.15 11.70 o 4 5 0 6159.58 5983.51 55.41 o 5 5 0 3475.40 3196.57 61.82 o 6 5 0 850.92 841.21 22.48 o 7 5 0 1331.35 1343.27 56.06 o 8 5 0 3.15 55.53 21.12 o 0 6 0 5371.76 5515.12 58.00 o 1 6 0 3192.43 3482.26 30.62 o 2 6 0 4699.90 5047.67 43.37 o 3 6 0 324.04 271.31 10.20 o 4 6 0 1594.57 1572.74 25.66 o 5 6 0 3.03 15.37 4.93 o 6 6 0 26.40 67.27 7.11 o 7 6 0 0.01 15.09 25.22 o 8 6 0 722.00 725.68 41.44 o 1 7 0 11462.89 12186.89 87.66 o 2 7 0 1846.81 1797.44 23.47 o 3 7 0 0.14 3.14 3.83 o 4 7 0 1976.11 1915.04 29.20 o 5 7 0 292.39 309.64 13.34 o 6 7 0 72.77 112.92 10.38 o 7 7 0 642.46 609.22 36.33 o 8 7 0 323.17 398.78 28.70 o 0 8 0 4146.71 3907.74 62.59 o 1 8 0 4.86 59.18 5.20 o 2 8 0 4607.52 4833.02 44.49 o 3 8 0 4635.65 4638.42 46.53 o 4 8 0 482.75 424.06 14.23 o 5 8 0 436.34 436.37 14.83 o 6 8 0 2857.19 2817.52 52.89 o 7 8 0 118.99 167.58 23.88 o 8 8 0 252.09 348.84 24.94 o 1 9 0 91.32 122.34 8.53 o 2 9 0 944.21 973.14 17.47 o 3 9 0 5.06 26.57 9.56 o 4 9 0 9.95 18.56 5.10 o 5 9 0 13.71 28.78 4.48 o 6 9 0 46.35 77.79 8.38 o 7 9 0 197.02 232.92 23.36 o 0 10 0 10427.23 10754.71 148.38 o 1 10 0 3204.54 3136.98 38.82 o 2 10 0 3229.99 3139.23 45.37 o 3 10 0 3667.89 3573.20 41.21 o 4 10 0 124.94 164.21 9.68 o 5 10 0 3338.99 3089.97 85.78 o 6 10 0 1695.59 1691.22 55.55 o 7 10 0 44.45 61.87 17.24 o 1 11 0 1406.36 1444.80 25.29 o 2 11 0 925.41 924.36 37.63 o 3 11 0 108.11 112.66 10.73 o 4 11 0 395.27 444.49 18.08 o 5 11 0 284.84 373.81 16.12 o 6 11 0 128.19 162.39 15.50 o 7 11 0 504.70 523.41 32.43 o 0 12 0 3028.31 3115.52 73.44 o 1 12 0 1161.31 1126.72 30.72 o 2 12 0 436.53 487.06 21.39 o 3 12 0 3005.34 2989.85 49.55 o 4 12 0 65.44 84.90 10.11 o 5 12 0 583.52 635.22 20.76 o 6 12 0 656.35 698.32 42.47 o 7 12 0 14.31 86.56 18.85 o 1 13 0 5594.70 5454.68 116.70 o 2 13 0 2592.99 2344.42 104.33 o 3 13 0 13.17 44.75 16.01 o 4 13 0 2236.53 2222.00 53.45 o 5 13 0 1201.54 1184.27 39.22 o 6 13 0 52.97 89.70 14.14 o 0 14 0 0.81 17.11 10.32 o 1 14 0 122.43 137.67 13.21 o 2 14 0 130.01 130.45 12.77 o 3 14 0 10.23 32.17 6.27 o 4 14 0 44.53 53.75 7.99 o 5 14 0 9.25 28.53 10.28 o 6 14 0 82.25 150.69 26.20 o 1 15 0 4783.85 4499.68 71.32 o 2 15 0 2781.51 2603.95 52.91 o 3 15 0 1019.09 948.27 31.17 o 4 15 0 1939.94 1992.43 51.00 o 5 15 0 1778.63 1653.64 63.52 o 6 15 0 20.20 76.64 14.86 o 0 16 0 1689.13 1633.87 59.43 o 1 16 0 123.13 176.56 15.24 o 2 16 0 282.14 354.18 20.89 o 3 16 0 2710.95 2556.10 55.00 o 4 16 0 514.98 580.62 24.63 o 5 16 0 271.19 368.21 25.16 o 1 17 0 1085.84 1032.69 34.18 o 2 17 0 375.05 436.74 23.99 o 3 17 0 49.79 81.94 10.12 o 4 17 0 929.97 934.56 32.41 o 5 17 0 353.05 443.52 27.15 o 0 18 0 2899.18 2724.01 83.95 o 1 18 0 878.54 846.56 31.53 o 2 18 0 1072.24 1121.30 36.94 o 3 18 0 2496.26 2293.15 54.77 o 4 18 0 735.23 794.69 36.33 o 1 19 0 21.81 66.23 8.04 o 2 19 0 3.33 59.29 11.49 o 3 19 0 56.64 121.32 11.20 o 0 20 0 3632.71 3473.36 101.66 o 1 20 0 308.50 345.40 25.55 o 2 20 0 403.81 474.37 25.05 o -8 1 1 11.98 53.03 11.34 o -7 1 1 2800.83 2583.35 49.96 o -6 1 1 2221.77 2153.48 32.80 o -5 1 1 219.95 233.15 12.11 o -4 1 1 1979.60 1793.56 27.31 o -3 1 1 1050.85 976.23 15.35 o -2 1 1 663.67 637.90 10.33 o -1 1 1 23123.75 24422.22 280.33 o 0 1 1 5802.19 6232.76 38.74 o 1 1 1 17604.52 18444.46 164.57 o 2 1 1 1235.19 997.56 14.84 o 3 1 1 1669.37 1576.06 23.48 o 4 1 1 659.84 541.93 14.71 o 5 1 1 3244.51 2927.20 59.68 o 6 1 1 101.08 112.08 11.85 o 7 1 1 636.69 644.58 24.68 o 8 1 1 736.30 712.80 42.24 o -8 2 1 317.05 345.07 31.82 o -7 2 1 178.39 222.76 26.91 o -6 2 1 716.16 698.68 19.98 o -5 2 1 2251.12 2098.87 33.22 o -4 2 1 926.02 1057.45 20.54 o -3 2 1 1486.77 1468.69 19.33 o -2 2 1 3964.28 3890.08 31.39 o -1 2 1 27.08 37.42 4.49 o 0 2 1 182.93 214.36 4.93 o 1 2 1 1156.37 1082.74 17.65 o 2 2 1 26.69 45.90 7.42 o 3 2 1 856.26 775.20 15.72 o 4 2 1 2532.06 2542.41 33.72 o 5 2 1 137.39 142.96 11.61 o 6 2 1 2283.16 2164.29 44.53 o 7 2 1 173.90 196.22 14.72 o 8 2 1 11.06 66.75 21.17 o -8 3 1 7.71 14.91 14.73 o -7 3 1 1045.05 1034.82 36.39 o -6 3 1 550.39 600.58 21.69 o -5 3 1 438.93 436.53 17.31 o -4 3 1 1682.66 1581.72 23.28 o -3 3 1 738.45 661.09 15.29 o -2 3 1 51.95 44.69 4.07 o -1 3 1 6158.18 6477.88 43.59 o 0 3 1 718.59 721.20 9.29 o 1 3 1 2607.92 2958.82 25.41 o 2 3 1 640.52 534.61 11.06 o 3 3 1 439.75 442.35 11.45 o 4 3 1 573.62 517.18 14.86 o 5 3 1 2954.87 2899.53 40.31 o 6 3 1 248.88 262.51 16.73 o 7 3 1 33.77 69.35 10.64 o 8 3 1 268.94 346.66 32.11 o -8 4 1 974.30 983.12 50.34 o -7 4 1 772.88 762.80 42.01 o -6 4 1 2452.61 2392.33 66.14 o -5 4 1 4519.75 4340.19 46.77 o -4 4 1 20.74 16.20 4.44 o -3 4 1 6934.70 6911.82 54.39 o -2 4 1 16924.05 17292.21 106.54 o -1 4 1 884.76 967.44 12.55 o 0 4 1 14886.67 15408.88 114.23 o 1 4 1 2845.27 2643.05 27.07 o 2 4 1 29.46 31.00 4.49 o 3 4 1 5887.55 5682.73 49.12 o 4 4 1 6342.95 6207.02 61.16 o 5 4 1 8.12 14.33 4.81 o 6 4 1 2922.20 2644.98 143.41 o 7 4 1 376.09 422.81 26.22 o 8 4 1 2.66 79.28 15.16 o -8 5 1 1.07 36.51 8.62 o -7 5 1 140.47 160.49 15.23 o -6 5 1 7.67 22.43 5.69 o -5 5 1 8.93 6.48 4.66 o -4 5 1 122.26 118.27 7.87 o -3 5 1 932.28 1050.56 17.91 o -2 5 1 404.07 438.81 10.36 o -1 5 1 1503.67 1599.42 17.34 o 0 5 1 637.68 617.17 13.31 o 1 5 1 4653.00 4916.95 42.54 o 2 5 1 290.88 337.17 9.71 o 3 5 1 15.42 17.32 4.51 o 4 5 1 95.06 98.82 7.99 o 5 5 1 145.96 174.75 10.88 o 6 5 1 39.58 56.79 9.27 o 7 5 1 0.46 22.82 12.17 o 8 5 1 52.57 103.33 29.02 o -8 6 1 2693.41 2470.20 82.58 o -7 6 1 562.72 588.30 28.02 o -6 6 1 1190.91 1123.16 32.04 o -5 6 1 3656.63 3643.59 43.56 o -4 6 1 1.85 1.98 4.07 o -3 6 1 7540.08 7745.58 61.72 o -2 6 1 16535.01 17301.66 110.03 o -1 6 1 587.77 564.19 12.92 o 0 6 1 8078.80 8026.76 85.32 o 1 6 1 3657.11 3676.53 35.83 o 2 6 1 124.60 133.81 7.11 o 3 6 1 5906.74 5836.97 52.52 o 4 6 1 9474.44 9536.29 78.02 o 5 6 1 4.98 25.95 12.08 o 6 6 1 565.16 511.68 24.48 o 7 6 1 325.76 410.15 32.44 o 8 6 1 36.27 76.02 21.00 o -8 7 1 120.30 180.80 29.60 o -7 7 1 1503.97 1420.77 44.40 o -6 7 1 304.64 378.44 17.94 o -5 7 1 1771.59 1736.60 29.24 o -4 7 1 2203.04 2069.48 29.97 o -3 7 1 3586.69 3505.33 37.50 o -2 7 1 30.05 60.94 7.61 o -1 7 1 8514.38 8646.11 79.50 o 0 7 1 3002.71 3266.85 44.61 o 1 7 1 5837.09 5936.14 47.68 o 2 7 1 3128.89 2884.08 34.72 o 3 7 1 1780.98 1716.09 25.93 o 4 7 1 116.92 115.81 8.72 o 5 7 1 2915.94 2911.97 39.88 o 6 7 1 932.97 973.39 34.25 o 7 7 1 447.35 471.43 34.42 o -8 8 1 1114.71 1186.16 53.76 o -7 8 1 41.49 94.95 13.60 o -6 8 1 416.80 415.50 16.05 o -5 8 1 19.23 30.53 4.81 o -4 8 1 1.56 7.00 4.62 o -3 8 1 820.14 828.22 19.05 o -2 8 1 2839.29 2956.21 31.51 o -1 8 1 10.24 19.70 4.37 o 0 8 1 1917.64 1830.15 22.17 o 1 8 1 187.05 160.67 6.84 o 2 8 1 9.18 12.94 4.13 o 3 8 1 946.43 955.91 19.76 o 4 8 1 1284.32 1227.23 24.12 o 5 8 1 308.35 309.88 13.19 o 6 8 1 37.35 71.75 10.24 o 7 8 1 371.84 436.26 30.75 o -8 9 1 0.05 21.36 8.07 o -7 9 1 1735.32 1791.20 69.70 o -6 9 1 1365.90 1467.62 32.69 o -5 9 1 2413.34 2360.85 35.59 o -4 9 1 7495.96 7637.56 68.96 o -3 9 1 5809.76 5981.07 55.22 o -2 9 1 699.22 755.43 20.50 o -1 9 1 11757.33 11712.23 103.03 o 0 9 1 747.57 724.40 13.80 o 1 9 1 1654.46 1548.78 21.24 o 2 9 1 9088.28 8933.16 76.91 o 3 9 1 3548.39 3606.42 45.29 o 4 9 1 1319.39 1284.97 25.18 o 5 9 1 4037.33 3910.27 54.23 o 6 9 1 115.29 161.25 15.46 o 7 9 1 705.04 699.39 38.37 o -7 10 1 19.61 60.49 8.94 o -6 10 1 13.09 59.84 6.68 o -5 10 1 412.29 415.98 19.24 o -4 10 1 198.43 217.51 12.59 o -3 10 1 99.42 119.67 9.86 o -2 10 1 591.04 544.43 16.49 o -1 10 1 50.39 62.43 7.09 o 0 10 1 1454.98 1628.07 26.59 o 1 10 1 524.67 561.24 13.78 o 2 10 1 31.66 51.19 7.45 o 3 10 1 99.72 101.60 10.59 o 4 10 1 473.23 498.44 17.21 o 5 10 1 3.01 26.09 3.83 o 6 10 1 46.95 80.93 13.10 o 7 10 1 0.06 49.34 12.99 o -7 11 1 1378.41 1480.90 56.88 o -6 11 1 779.20 804.93 28.12 o -5 11 1 257.92 306.12 17.49 o -4 11 1 2783.78 2792.66 44.01 o -3 11 1 2551.26 2416.18 88.03 o -2 11 1 1912.64 1860.82 34.74 o -1 11 1 8827.05 8949.81 89.71 o 0 11 1 156.49 162.83 9.68 o 1 11 1 808.18 851.69 25.66 o 2 11 1 4945.37 4968.06 57.00 o 3 11 1 1214.13 1241.96 30.35 o 4 11 1 863.36 873.15 31.63 o 5 11 1 2022.04 1957.76 42.52 o 6 11 1 63.90 115.82 43.48 o 7 11 1 287.09 439.43 48.07 o -7 12 1 173.11 203.09 17.72 o -6 12 1 1088.44 1183.22 35.34 o -5 12 1 1314.77 1335.86 36.19 o -4 12 1 219.93 253.22 13.97 o -3 12 1 1024.21 985.34 24.47 o -2 12 1 1059.40 1070.63 45.96 o -1 12 1 11.59 8.79 7.21 o 0 12 1 5365.51 5366.65 81.30 o 1 12 1 2821.88 2675.07 48.38 o 2 12 1 707.54 643.75 24.01 o 3 12 1 1185.08 1180.38 27.25 o 4 12 1 2306.20 2210.84 44.36 o 5 12 1 215.22 265.76 16.06 o 6 12 1 1033.21 1041.98 47.63 o -7 13 1 300.76 364.22 29.42 o -6 13 1 138.31 206.15 15.29 o -5 13 1 139.88 168.75 14.62 o -4 13 1 797.27 786.61 22.99 o -3 13 1 4.23 29.58 7.07 o -2 13 1 700.89 737.69 29.05 o -1 13 1 42.02 76.59 10.59 o 0 13 1 88.81 108.82 12.05 o 1 13 1 104.50 133.58 14.69 o 2 13 1 447.14 446.54 21.35 o 3 13 1 1616.10 1543.81 38.03 o 4 13 1 299.52 399.81 19.75 o 5 13 1 412.98 423.35 28.80 o 6 13 1 62.71 87.17 16.47 o -6 14 1 1633.60 1624.25 51.33 o -5 14 1 1616.27 1629.15 61.21 o -4 14 1 269.39 311.30 20.54 o -3 14 1 462.17 488.34 24.53 o -2 14 1 6125.76 5865.00 81.79 o -1 14 1 135.02 143.04 13.35 o 0 14 1 5333.60 5128.62 99.63 o 1 14 1 3325.75 3190.12 57.12 o 2 14 1 2.10 21.93 5.84 o 3 14 1 1480.87 1466.09 55.26 o 4 14 1 954.68 1026.07 38.94 o 5 14 1 92.35 126.91 13.53 o 6 14 1 1650.61 1614.33 91.29 o -6 15 1 433.86 516.01 44.27 o -5 15 1 72.26 80.44 14.19 o -4 15 1 0.37 24.92 4.30 o -3 15 1 102.93 109.24 13.54 o -2 15 1 286.16 316.07 21.32 o -1 15 1 663.26 662.52 25.61 o 0 15 1 246.63 225.50 16.31 o 1 15 1 12.60 15.44 5.42 o 2 15 1 4.27 31.51 6.18 o 3 15 1 0.23 25.29 5.10 o 4 15 1 895.11 864.88 30.09 o 5 15 1 161.37 223.28 23.67 o -5 16 1 1234.65 1221.32 55.52 o -4 16 1 0.58 31.35 10.17 o -3 16 1 1589.34 1539.71 41.54 o -2 16 1 3607.57 3381.20 63.45 o -1 16 1 188.49 198.49 15.96 o 0 16 1 1406.66 1324.14 37.65 o 1 16 1 769.59 743.69 27.81 o 2 16 1 49.22 54.09 8.33 o 3 16 1 2085.04 2008.35 48.52 o 4 16 1 978.50 939.42 33.45 o 5 16 1 0.09 37.24 9.51 o -5 17 1 1.16 47.24 17.93 o -4 17 1 619.50 608.99 31.06 o -3 17 1 728.53 715.47 28.32 o -2 17 1 351.39 402.67 22.84 o -1 17 1 2141.58 2168.06 51.03 o 0 17 1 255.16 251.59 18.28 o 1 17 1 166.36 201.58 16.45 o 2 17 1 1175.16 1175.15 36.94 o 3 17 1 502.46 554.30 26.39 o 4 17 1 597.39 646.14 28.41 o -4 18 1 55.39 90.31 21.04 o -3 18 1 280.11 307.14 19.97 o -2 18 1 300.46 354.09 21.98 o -1 18 1 53.05 71.32 9.61 o 0 18 1 36.15 73.06 10.43 o 1 18 1 126.06 174.94 15.81 o 2 18 1 3.99 28.38 5.67 o 3 18 1 88.67 137.07 13.06 o 4 18 1 269.04 360.35 28.00 o -3 19 1 652.97 697.37 28.86 o -2 19 1 220.82 316.83 22.28 o -1 19 1 2092.49 2094.96 66.45 o 0 19 1 552.86 640.06 28.16 o 1 19 1 613.94 622.42 27.72 o 2 19 1 1983.43 1885.32 50.25 o 3 19 1 1329.18 1298.85 40.93 o -2 20 1 1586.42 1578.02 49.70 o -1 20 1 26.48 82.54 8.54 o 0 20 1 287.02 395.69 23.78 o 1 20 1 101.61 172.33 18.72 o 2 20 1 113.42 143.69 13.38 o -9 0 2 4.40 57.79 10.87 o -8 0 2 2649.41 2404.87 115.28 o -7 0 2 1532.42 1452.56 90.17 o -6 0 2 176.49 209.29 20.91 o -5 0 2 3700.42 3499.74 54.92 o -4 0 2 12477.95 13016.64 164.58 o -3 0 2 202.41 170.80 14.31 o -2 0 2 18182.37 18270.89 154.43 o -1 0 2 21628.63 21793.79 177.32 o 0 0 2 22722.74 23586.88 400.95 o 1 0 2 42291.59 41969.11 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