#------------------------------------------------------------------------------ #$Date: 2016-04-02 20:33:27 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180762 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/00/83/2008307.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_2008307_Fobs loop_ _publ_author_name 'Pan, G.' 'Zhuang, B.' 'Chen, J.' _publ_section_title ; A dimolybdenum(I) carbonyl compound with thiolate and carboxylate bridges: tetrabutylammonium bis(\m-benzenethiolato-S:S)hexacarbonyl-\m-pivalate-O:O'-dimolybdenum(Mo---Mo) ; _journal_issue 3 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 298 _journal_page_last 300 _journal_volume 55 _journal_year 1999 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _exptl_crystal_F_000 1904.00 _cod_data_source_file ta1216sup2.hkl _cod_data_source_block gp849 #BEGIN Tags that were not found in dictionaries: _shelx_title ' gp849 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 466.13 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries 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 6086.79 3713.88 159.31 o 2 0 0 56122.83 55478.14 1470.84 o 3 0 0 14067.02 12984.91 488.68 o 4 0 0 2332.27 2155.94 83.77 o 5 0 0 41140.36 40301.77 1090.40 o 6 0 0 12143.48 13567.70 396.55 o 7 0 0 2292.71 2293.24 100.31 o 8 0 0 266.75 225.66 80.63 o 9 0 0 3397.04 3880.54 165.17 o 10 0 0 1025.20 1029.09 77.98 o 11 0 0 1811.33 1540.82 94.54 o 12 0 0 65.43 68.35 60.19 o 13 0 0 4182.59 4156.66 213.30 o 14 0 0 1951.39 2194.09 167.27 o 15 0 0 910.80 833.24 104.29 o 1 1 0 94249.95 95163.48 1744.27 o 2 1 0 570.18 542.48 20.02 o 3 1 0 15148.62 14941.21 259.87 o 4 1 0 7282.99 8570.16 158.17 o 5 1 0 26741.47 25368.63 495.44 o 6 1 0 25404.21 26364.11 518.09 o 7 1 0 11053.73 10600.68 228.89 o 8 1 0 15841.95 15252.45 385.58 o 9 1 0 353.34 341.82 36.66 o 10 1 0 2.80 -41.02 29.48 o 11 1 0 27.70 17.98 34.49 o 12 1 0 3459.49 3905.31 118.51 o 13 1 0 1123.60 1204.66 90.78 o 14 1 0 2717.41 2592.21 105.51 o 15 1 0 632.92 587.52 67.27 o 0 2 0 65080.63 65608.78 1684.72 o 1 2 0 2574.86 2694.70 55.50 o 2 2 0 94107.78 92397.79 1383.44 o 3 2 0 4119.32 4646.01 92.17 o 4 2 0 13505.45 13584.83 241.65 o 5 2 0 2625.98 1870.47 50.01 o 6 2 0 1714.11 2163.00 56.88 o 7 2 0 13283.61 12140.02 258.37 o 8 2 0 28.04 37.85 28.32 o 9 2 0 2030.08 2007.31 71.13 o 10 2 0 523.42 505.76 42.94 o 11 2 0 6581.41 6814.73 290.27 o 12 2 0 671.61 512.52 50.57 o 13 2 0 2874.84 3264.41 108.41 o 14 2 0 745.75 829.54 77.28 o 15 2 0 266.94 281.52 78.92 o 1 3 0 7.24 11.17 12.89 o 2 3 0 3.53 44.10 14.30 o 3 3 0 3455.66 2803.72 56.14 o 4 3 0 708.88 537.21 22.02 o 5 3 0 4273.77 4314.30 92.68 o 6 3 0 2417.65 2780.26 69.11 o 7 3 0 141.44 60.00 43.94 o 8 3 0 2503.88 2700.25 82.88 o 9 3 0 1438.96 1346.41 58.17 o 10 3 0 4902.05 5175.67 137.87 o 11 3 0 43.94 18.73 46.59 o 12 3 0 2382.93 2405.34 88.59 o 13 3 0 102.54 27.11 47.03 o 14 3 0 578.18 508.79 86.45 o 15 3 0 323.15 406.27 76.97 o 0 4 0 51168.35 55026.71 1427.97 o 1 4 0 36.56 18.20 15.67 o 2 4 0 4580.97 4465.73 90.27 o 3 4 0 4369.64 4207.10 86.97 o 4 4 0 171.32 103.88 17.32 o 5 4 0 2.23 -8.63 23.20 o 6 4 0 1170.98 1039.39 46.71 o 7 4 0 80.25 112.19 25.41 o 8 4 0 2684.14 2888.85 86.75 o 9 4 0 2028.57 2077.77 119.85 o 10 4 0 1170.25 1167.34 58.37 o 11 4 0 2228.86 2129.24 80.91 o 12 4 0 549.92 607.57 54.37 o 13 4 0 664.74 721.30 75.41 o 14 4 0 303.92 281.28 110.54 o 1 5 0 1096.48 666.20 44.41 o 2 5 0 7407.14 6958.37 133.77 o 3 5 0 7456.14 7006.42 135.31 o 4 5 0 6558.76 6936.48 135.54 o 5 5 0 978.12 978.89 35.75 o 6 5 0 88.12 136.39 25.20 o 7 5 0 305.43 232.54 38.26 o 8 5 0 752.94 619.44 43.19 o 9 5 0 1997.27 2243.42 76.96 o 10 5 0 42.56 41.38 65.72 o 11 5 0 2025.62 1793.64 106.62 o 12 5 0 60.12 2.93 72.40 o 13 5 0 14.69 -25.31 52.36 o 14 5 0 22.63 -60.29 77.84 o 0 6 0 0.79 -0.49 31.93 o 1 6 0 1871.52 1805.84 48.44 o 2 6 0 663.88 460.41 25.98 o 3 6 0 14312.77 14217.17 255.69 o 4 6 0 350.58 273.47 29.74 o 5 6 0 4681.99 4916.85 105.30 o 6 6 0 96.39 27.36 29.31 o 7 6 0 783.50 839.28 45.06 o 8 6 0 1417.57 1489.50 60.24 o 9 6 0 177.85 275.87 118.95 o 10 6 0 4063.08 4037.80 137.05 o 11 6 0 78.77 246.63 112.19 o 12 6 0 502.31 297.81 151.35 o 13 6 0 156.32 131.80 57.66 o 14 6 0 14.04 156.52 66.29 o 1 7 0 1919.57 2166.12 68.43 o 2 7 0 7553.55 7339.23 165.41 o 3 7 0 65.20 61.45 25.67 o 4 7 0 9061.58 9631.94 184.61 o 5 7 0 1.52 -9.52 22.57 o 6 7 0 1338.05 1491.11 58.16 o 7 7 0 1050.52 867.65 47.98 o 8 7 0 244.11 191.44 42.23 o 9 7 0 1372.13 1425.47 74.56 o 10 7 0 2.89 51.32 45.01 o 11 7 0 658.80 927.93 74.33 o 12 7 0 973.83 1019.05 103.21 o 13 7 0 325.49 190.73 65.85 o 0 8 0 8978.28 8585.68 270.76 o 1 8 0 1044.14 834.90 45.99 o 2 8 0 1511.40 1365.28 56.20 o 3 8 0 4047.94 4242.66 203.05 o 4 8 0 1536.92 1847.01 64.61 o 5 8 0 2129.58 2068.51 84.58 o 6 8 0 1774.08 2158.15 88.08 o 7 8 0 45.95 -4.65 37.12 o 8 8 0 1103.55 925.22 81.02 o 9 8 0 0.20 -26.70 63.89 o 10 8 0 198.98 212.49 104.07 o 11 8 0 312.44 341.10 87.42 o 12 8 0 322.98 158.49 141.60 o 1 9 0 6527.16 7108.13 168.12 o 2 9 0 1.30 -18.07 44.70 o 3 9 0 9.69 36.25 34.18 o 4 9 0 345.62 300.19 40.73 o 5 9 0 1630.14 1173.64 68.04 o 6 9 0 582.22 568.73 107.48 o 7 9 0 1368.72 1199.26 75.32 o 8 9 0 1025.93 1179.04 90.73 o 9 9 0 156.58 57.13 63.20 o 10 9 0 13.19 -93.75 92.07 o 11 9 0 80.01 22.06 99.05 o 12 9 0 629.75 726.26 279.57 o 0 10 0 1813.11 1782.66 98.32 o 1 10 0 1016.53 723.75 50.27 o 2 10 0 425.75 440.26 42.55 o 3 10 0 579.19 682.74 49.23 o 4 10 0 552.39 685.33 121.75 o 5 10 0 261.94 316.20 56.18 o 6 10 0 526.03 564.12 61.99 o 7 10 0 2549.82 2774.20 137.85 o 8 10 0 445.15 487.70 75.77 o 9 10 0 701.77 590.94 159.03 o 10 10 0 2.02 219.86 107.42 o 11 10 0 74.08 -97.30 72.93 o 1 11 0 2290.72 2656.95 90.56 o 2 11 0 1035.66 803.16 55.83 o 3 11 0 207.66 320.02 54.69 o 4 11 0 156.76 65.58 49.25 o 5 11 0 79.00 -29.14 50.40 o 6 11 0 1009.73 1066.31 98.53 o 7 11 0 116.44 159.73 68.63 o 8 11 0 570.49 591.25 93.41 o 9 11 0 1.50 94.03 119.14 o 10 11 0 63.14 163.77 144.94 o 0 12 0 546.01 362.54 72.93 o 1 12 0 21.81 28.92 43.68 o 2 12 0 12.59 6.00 54.29 o 3 12 0 126.20 178.16 69.94 o 4 12 0 205.44 396.89 66.18 o 5 12 0 176.45 198.68 76.11 o 6 12 0 147.97 238.69 86.63 o 7 12 0 572.80 623.69 94.00 o 8 12 0 88.29 46.31 82.52 o 1 13 0 117.85 224.22 63.90 o 2 13 0 356.81 248.40 80.03 o 3 13 0 66.04 -13.02 65.50 o 4 13 0 281.22 280.61 232.83 o 5 13 0 71.71 67.23 83.89 o 6 13 0 79.63 173.93 83.26 o 0 14 0 170.85 51.62 112.72 o 1 14 0 178.77 327.15 66.77 o 2 14 0 122.69 -15.54 125.41 o 3 14 0 998.00 981.73 114.67 o -15 1 1 231.79 218.52 56.58 o -14 1 1 38.61 18.67 52.43 o -13 1 1 1188.23 1273.93 112.60 o -12 1 1 1.53 8.45 36.35 o -11 1 1 318.13 320.83 41.06 o -10 1 1 96.98 168.73 50.08 o -9 1 1 2021.59 2042.73 70.00 o -8 1 1 1847.32 1943.28 66.28 o -7 1 1 143.18 97.58 21.77 o -6 1 1 1069.99 1282.16 39.88 o -5 1 1 1.25 13.36 16.93 o -4 1 1 2198.84 2518.74 57.35 o -3 1 1 3874.07 3626.05 73.59 o -2 1 1 440.49 568.95 20.01 o -1 1 1 2.07 16.47 10.33 o 0 1 1 232.02 169.01 14.69 o 1 1 1 18.21 50.21 13.03 o 2 1 1 485.03 480.08 22.31 o 3 1 1 18855.65 19499.24 380.06 o 4 1 1 658.67 683.61 36.61 o 5 1 1 6542.85 6963.05 134.00 o 6 1 1 4657.44 3946.81 85.85 o 7 1 1 2035.82 1964.52 53.17 o 8 1 1 2311.72 2102.55 81.12 o 9 1 1 748.57 724.06 50.86 o 10 1 1 25.89 39.26 34.35 o 11 1 1 9.95 -4.78 47.52 o 12 1 1 376.23 337.34 51.02 o 13 1 1 15.43 82.45 56.64 o 14 1 1 651.18 505.02 67.08 o 15 1 1 3.90 43.18 68.83 o -15 2 1 46.85 89.49 59.88 o -14 2 1 995.99 1062.51 135.63 o -13 2 1 16.56 5.36 72.69 o -12 2 1 26.35 32.54 40.81 o -11 2 1 734.30 858.04 52.78 o -10 2 1 4466.74 4272.19 119.93 o -9 2 1 3177.28 3155.25 92.60 o -8 2 1 1614.39 1748.89 70.97 o -7 2 1 3134.54 2810.90 69.68 o -6 2 1 159.78 89.49 21.04 o -5 2 1 1575.55 1304.28 39.64 o -4 2 1 62.93 74.74 16.80 o -3 2 1 619.44 574.05 22.93 o -2 2 1 67.93 119.99 13.28 o -1 2 1 4713.39 4758.59 120.93 o 0 2 1 8703.17 9287.24 181.23 o 1 2 1 2321.41 2193.96 47.57 o 2 2 1 27269.57 28053.93 467.94 o 3 2 1 235.08 312.72 16.31 o 4 2 1 555.74 575.97 29.35 o 5 2 1 1393.50 1538.23 50.86 o 6 2 1 2599.38 3137.33 98.61 o 7 2 1 159.88 196.19 29.10 o 8 2 1 7137.52 7854.21 210.67 o 9 2 1 892.21 870.24 55.20 o 10 2 1 1310.12 1433.52 63.41 o 11 2 1 89.08 57.98 37.53 o 12 2 1 2.29 2.33 38.82 o 13 2 1 1099.54 1132.41 77.84 o 14 2 1 11.02 117.35 87.04 o 15 2 1 1724.11 2116.64 127.82 o -15 3 1 2174.41 2393.82 99.22 o -14 3 1 51.68 78.42 51.11 o -13 3 1 180.51 126.75 53.46 o -12 3 1 1016.43 929.90 58.50 o -11 3 1 1274.86 1176.94 63.11 o -10 3 1 4418.11 4697.96 127.04 o -9 3 1 2108.36 2088.10 72.04 o -8 3 1 1514.13 1437.73 54.41 o -7 3 1 49.95 79.80 24.06 o -6 3 1 1488.19 1638.41 48.32 o -5 3 1 1977.17 1879.55 50.53 o -4 3 1 1238.89 1086.77 35.06 o -3 3 1 1314.36 1319.25 37.10 o -2 3 1 30307.13 30870.32 472.28 o -1 3 1 9337.25 9194.01 234.83 o 0 3 1 1020.22 1060.02 35.66 o 1 3 1 59372.25 60332.34 990.72 o 2 3 1 27626.08 27658.30 464.13 o 3 3 1 27243.21 26849.98 452.80 o 4 3 1 1861.38 2025.36 49.68 o 5 3 1 2749.07 2691.26 62.62 o 6 3 1 3544.27 3958.54 101.76 o 7 3 1 3722.10 3775.30 101.24 o 8 3 1 1086.22 1070.51 122.92 o 9 3 1 5098.19 5244.62 158.19 o 10 3 1 1063.61 1152.22 66.57 o 11 3 1 751.72 643.35 53.44 o 12 3 1 14.47 74.11 52.02 o 13 3 1 0.61 -26.83 65.04 o 14 3 1 2156.12 2026.52 156.01 o 15 3 1 1.88 -6.32 71.91 o -15 4 1 10.96 -31.63 65.39 o -14 4 1 63.52 98.61 56.01 o -13 4 1 65.37 80.12 47.10 o -12 4 1 3787.45 3553.85 174.29 o -11 4 1 2553.14 2360.18 113.23 o -10 4 1 2319.63 1999.33 74.42 o -9 4 1 3620.59 3615.12 90.89 o -8 4 1 33.38 91.08 27.85 o -7 4 1 136.47 69.75 26.34 o -6 4 1 79.68 97.13 24.75 o -5 4 1 7693.65 6709.30 133.53 o -4 4 1 697.13 497.53 25.62 o -3 4 1 46778.43 45963.46 700.20 o -2 4 1 14136.10 14571.23 232.56 o -1 4 1 19710.45 18225.71 313.58 o 0 4 1 11712.21 12188.18 241.53 o 1 4 1 12610.19 13735.02 240.85 o 2 4 1 52742.96 56558.66 934.49 o 3 4 1 4514.57 4618.01 110.14 o 4 4 1 16679.51 17367.71 303.28 o 5 4 1 1686.63 1289.83 39.81 o 6 4 1 285.98 170.91 33.38 o 7 4 1 13.26 40.11 50.78 o 8 4 1 9386.74 9616.15 216.82 o 9 4 1 283.21 270.75 58.17 o 10 4 1 4718.60 4944.60 155.84 o 11 4 1 3502.47 3427.91 124.33 o 12 4 1 354.88 196.75 57.29 o 13 4 1 78.56 108.12 60.19 o 14 4 1 1.78 17.27 56.12 o -14 5 1 0.85 -108.66 51.82 o -13 5 1 779.33 783.25 61.79 o -12 5 1 1017.90 1016.73 117.35 o -11 5 1 3960.50 4014.04 118.06 o -10 5 1 4432.81 4451.54 123.33 o -9 5 1 897.06 872.60 51.66 o -8 5 1 1405.25 1400.64 50.83 o -7 5 1 532.37 587.17 34.32 o -6 5 1 4624.14 4376.17 98.04 o -5 5 1 281.49 201.79 23.87 o -4 5 1 44320.17 43251.04 663.53 o -3 5 1 7298.88 8089.81 153.13 o -2 5 1 27509.06 28008.26 475.88 o -1 5 1 71.49 75.02 18.19 o 0 5 1 436.81 445.32 28.70 o 1 5 1 29285.10 30914.94 582.50 o 2 5 1 19496.53 18002.45 313.56 o 3 5 1 65667.84 63185.13 1045.90 o 4 5 1 1659.76 1798.57 50.13 o 5 5 1 13892.64 13019.08 236.29 o 6 5 1 69.41 115.63 48.24 o 7 5 1 1706.81 1465.05 67.84 o 8 5 1 141.53 86.84 46.12 o 9 5 1 6221.46 6602.79 190.80 o 10 5 1 3086.83 2871.64 135.56 o 11 5 1 997.13 1054.57 81.17 o 12 5 1 788.97 725.26 69.10 o 13 5 1 8.50 -137.74 49.71 o 14 5 1 398.44 290.20 139.56 o -14 6 1 0.01 48.53 171.45 o -13 6 1 139.68 227.99 75.97 o -12 6 1 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1 2085.21 1888.71 66.19 o -5 7 1 1068.21 1215.18 51.35 o -4 7 1 5614.40 5408.03 114.37 o -3 7 1 33.93 49.29 42.89 o -2 7 1 2040.44 2258.66 69.76 o -1 7 1 1673.61 1615.55 56.68 o 0 7 1 1.25 -4.85 29.03 o 1 7 1 3640.61 3525.86 94.05 o 2 7 1 1998.03 2454.29 81.75 o 3 7 1 18047.75 18370.48 365.63 o 4 7 1 1887.47 1736.88 53.73 o 5 7 1 3409.63 3238.85 79.18 o 6 7 1 1140.73 1092.59 51.17 o 7 7 1 1011.76 1079.76 61.50 o 8 7 1 1936.32 1942.42 83.07 o 9 7 1 1699.09 1805.38 83.19 o 10 7 1 1290.76 1056.71 72.56 o 11 7 1 4.73 -1.62 81.05 o 12 7 1 648.86 851.40 79.56 o 13 7 1 378.52 212.69 82.70 o -13 8 1 1065.01 1038.64 114.00 o -12 8 1 374.42 482.45 95.34 o -11 8 1 81.71 -43.59 69.89 o -10 8 1 287.93 152.17 109.37 o -9 8 1 933.13 746.09 95.88 o -8 8 1 266.63 212.21 92.24 o -7 8 1 903.44 769.68 56.38 o -6 8 1 1351.48 1374.91 85.94 o -5 8 1 59.11 116.92 42.62 o -4 8 1 1002.25 864.02 45.98 o -3 8 1 2164.07 1832.90 65.26 o -2 8 1 3891.96 3538.50 97.24 o -1 8 1 121.60 66.70 30.54 o 0 8 1 441.45 579.67 40.02 o 1 8 1 4369.81 4055.08 107.43 o 2 8 1 1194.98 1058.64 55.82 o 3 8 1 82.71 88.40 35.32 o 4 8 1 1753.83 1700.53 63.03 o 5 8 1 4221.79 4254.02 134.59 o 6 8 1 443.06 364.62 75.89 o 7 8 1 72.58 -9.62 86.07 o 8 8 1 494.12 441.92 70.15 o 9 8 1 270.61 574.64 225.86 o 11 8 1 1040.72 1108.75 181.49 o 12 8 1 707.48 456.12 182.19 o -12 9 1 712.11 550.25 90.99 o -11 9 1 42.99 -81.29 59.71 o -10 9 1 98.31 43.24 63.82 o -9 9 1 161.17 133.67 54.00 o -8 9 1 1878.42 2013.66 92.48 o -7 9 1 2150.88 2286.48 97.01 o -6 9 1 1298.10 1400.50 72.42 o -5 9 1 2844.70 2732.72 102.76 o -4 9 1 2.80 -1.82 38.13 o -3 9 1 226.22 142.39 44.14 o -2 9 1 746.78 722.33 46.47 o -1 9 1 1538.90 1510.91 61.96 o 0 9 1 2831.62 2618.86 83.37 o 1 9 1 221.66 238.27 36.46 o 2 9 1 231.50 250.07 53.44 o 3 9 1 0.12 18.16 33.55 o 4 9 1 5391.66 5238.47 143.81 o 5 9 1 29.06 70.63 42.70 o 6 9 1 3218.65 3441.09 192.66 o 7 9 1 350.11 363.36 89.00 o 8 9 1 821.25 814.35 114.25 o 9 9 1 103.96 173.19 99.19 o 10 9 1 251.43 154.95 73.72 o 11 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