#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/35/2203554.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_2203554_Fobs loop_ _publ_author_name 'Wong, Richard Chee Seng' 'Ooi, Mei Lee' 'Lo, Kong Mun' 'Ng, Seik Weng' _publ_section_title ; Di-\m-phenylmethanethiolatobis[dicarbonyl(\h^5^-cyclopentadienyl)molydenum(II)] ; _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m687 _journal_page_last m689 _journal_volume 60 _journal_year 2004 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 108.702 _cell_angle_gamma 90.000 _cell_length_a 8.6302 _cell_length_b 24.8010 _cell_length_c 13.2751 _exptl_crystal_F_000 1360.00 _reflns_d_resolution_high 0.7971 _[local]_cod_data_source_file bt6453Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title P2(1)/n _shelx_refln_list_code 4 _shelx_f_calc_maximum 349.78 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -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 2 0 0 122344.05 124711.76 464.73 o 4 0 0 21060.78 21308.70 169.22 o 6 0 0 361.66 296.30 77.52 o 8 0 0 0.03 36.09 133.62 o 10 0 0 6710.30 6928.88 290.60 o 1 1 0 39400.81 40410.30 271.32 o 2 1 0 5403.58 5784.32 48.60 o 3 1 0 36449.95 36300.60 156.18 o 4 1 0 16004.43 15474.40 134.71 o 5 1 0 1329.69 1325.83 50.35 o 6 1 0 5794.36 5928.80 90.06 o 7 1 0 510.81 571.44 64.26 o 8 1 0 320.02 290.43 89.89 o 9 1 0 2818.95 2894.54 145.96 o 10 1 0 2.21 -34.41 135.09 o 0 2 0 4053.75 4229.87 424.62 o 1 2 0 4803.49 5010.78 75.24 o 2 2 0 2192.37 2202.91 35.78 o 3 2 0 5927.90 5546.21 61.63 o 4 2 0 6286.77 6090.34 81.65 o 5 2 0 6.82 12.21 40.58 o 6 2 0 1250.49 1247.71 61.03 o 7 2 0 7886.10 7983.11 111.89 o 8 2 0 1997.82 2019.22 99.47 o 9 2 0 79.94 -33.30 111.07 o 10 2 0 7.47 -67.06 138.11 o 1 3 0 123.10 131.07 16.69 o 2 3 0 13139.88 13177.15 139.32 o 3 3 0 23818.73 24397.72 110.91 o 4 3 0 3211.48 3051.29 51.98 o 5 3 0 27293.71 26815.60 191.75 o 6 3 0 3101.24 3142.46 73.81 o 7 3 0 5253.24 5099.78 96.89 o 8 3 0 886.19 1016.22 89.36 o 9 3 0 112.84 43.72 112.54 o 10 3 0 0.39 -42.90 135.95 o 0 4 0 5400.95 6156.69 160.75 o 1 4 0 59054.73 61227.14 155.96 o 2 4 0 77.34 71.36 25.88 o 3 4 0 322.18 259.75 29.61 o 4 4 0 348.15 266.10 37.58 o 5 4 0 636.51 638.52 45.48 o 6 4 0 61.44 86.85 49.92 o 7 4 0 3372.26 3208.80 84.58 o 8 4 0 269.86 360.00 84.29 o 9 4 0 1479.28 1627.63 133.62 o 10 4 0 527.84 471.17 166.42 o 1 5 0 1976.13 2295.03 51.31 o 2 5 0 6586.98 7633.43 64.06 o 3 5 0 396.39 494.45 32.71 o 4 5 0 170.88 108.22 34.96 o 5 5 0 2204.89 2298.00 59.83 o 6 5 0 3306.30 3450.01 85.97 o 7 5 0 63.76 89.57 67.87 o 8 5 0 7875.85 7872.54 146.35 o 9 5 0 498.54 373.87 121.80 o 10 5 0 197.77 -102.47 189.10 o 0 6 0 20715.94 21847.84 144.40 o 1 6 0 1144.63 1314.34 55.26 o 2 6 0 12787.54 12663.41 126.51 o 3 6 0 102.25 172.74 34.43 o 4 6 0 1867.29 1795.92 46.32 o 5 6 0 3532.85 3557.47 67.67 o 6 6 0 1774.79 1760.66 68.26 o 7 6 0 1813.06 1698.09 87.83 o 8 6 0 4211.85 4214.92 122.98 o 9 6 0 292.64 330.10 118.54 o 10 6 0 1201.48 1167.46 217.10 o 1 7 0 6313.64 6479.26 85.13 o 2 7 0 4262.56 4668.00 76.65 o 3 7 0 4.02 6.14 31.18 o 4 7 0 10953.72 10997.40 85.96 o 5 7 0 12591.66 12157.10 156.43 o 6 7 0 3692.18 3629.20 126.67 o 7 7 0 5324.79 5423.17 119.11 o 8 7 0 556.72 602.65 90.11 o 9 7 0 14.72 68.52 131.83 o 0 8 0 4000.78 4185.08 64.93 o 1 8 0 10321.22 10228.37 125.36 o 2 8 0 3015.36 3045.15 52.05 o 3 8 0 16337.62 15619.15 91.08 o 4 8 0 8979.65 8926.69 88.33 o 5 8 0 317.65 273.61 49.09 o 6 8 0 2530.54 2558.46 74.45 o 7 8 0 3539.63 3737.66 120.05 o 8 8 0 2776.02 2725.00 110.93 o 9 8 0 735.87 905.44 131.20 o 1 9 0 25043.29 25119.69 213.73 o 2 9 0 1.60 29.41 32.81 o 3 9 0 10300.24 9885.25 101.55 o 4 9 0 3391.81 3266.97 61.26 o 5 9 0 900.35 946.82 55.84 o 6 9 0 3505.97 3557.24 83.40 o 7 9 0 973.61 910.96 86.14 o 8 9 0 677.92 658.76 100.49 o 9 9 0 2697.25 3082.30 144.71 o 0 10 0 114233.68 116137.69 461.08 o 1 10 0 404.96 461.52 32.75 o 2 10 0 7403.34 7825.81 68.06 o 3 10 0 391.60 438.30 36.20 o 4 10 0 5999.03 5755.61 76.91 o 5 10 0 267.90 329.87 51.39 o 6 10 0 1458.42 1519.63 75.66 o 7 10 0 247.41 261.37 77.37 o 8 10 0 254.33 352.61 99.07 o 9 10 0 119.37 266.16 117.16 o 1 11 0 20807.78 21276.62 140.89 o 2 11 0 923.06 976.70 40.31 o 3 11 0 15506.38 15539.43 99.49 o 4 11 0 6112.87 5933.48 79.69 o 5 11 0 1314.64 1320.81 60.55 o 6 11 0 8117.08 8056.45 131.37 o 7 11 0 517.15 677.42 91.77 o 8 11 0 12.60 57.94 101.47 o 9 11 0 1475.21 1594.53 129.76 o 0 12 0 13494.94 14593.18 200.84 o 1 12 0 190.18 183.62 36.68 o 2 12 0 5182.49 5123.06 64.43 o 3 12 0 13175.61 12837.65 125.36 o 4 12 0 10910.74 10568.04 127.99 o 5 12 0 173.26 243.13 55.45 o 6 12 0 210.33 236.21 81.83 o 7 12 0 5146.72 5207.96 136.63 o 8 12 0 1828.76 1886.57 120.59 o 9 12 0 106.92 89.82 118.04 o 1 13 0 501.32 511.79 37.46 o 2 13 0 10587.34 10544.18 97.29 o 3 13 0 957.21 940.83 49.80 o 4 13 0 2444.67 2585.89 66.95 o 5 13 0 2909.89 2942.39 79.58 o 6 13 0 1565.91 1502.39 97.50 o 7 13 0 2963.15 3091.59 124.39 o 8 13 0 3056.47 3008.97 134.97 o 9 13 0 657.70 719.69 131.86 o 0 14 0 19032.38 19718.36 154.46 o 1 14 0 20713.81 21263.53 134.70 o 2 14 0 2495.47 2503.48 54.52 o 3 14 0 817.88 942.11 70.87 o 4 14 0 271.31 326.16 58.26 o 5 14 0 585.45 544.14 65.41 o 6 14 0 570.83 460.38 86.64 o 7 14 0 1002.47 903.06 98.72 o 8 14 0 11.66 24.88 110.32 o 9 14 0 3285.38 3099.56 158.92 o 1 15 0 2925.94 3110.95 61.33 o 2 15 0 4150.88 4116.80 73.03 o 3 15 0 1044.08 1044.95 60.56 o 4 15 0 1657.84 1637.44 72.39 o 5 15 0 4388.13 4508.63 94.75 o 6 15 0 2528.64 2592.73 112.92 o 7 15 0 86.92 105.17 94.56 o 8 15 0 3191.65 3350.17 145.96 o 0 16 0 50.81 89.90 62.07 o 1 16 0 388.99 460.60 45.88 o 2 16 0 5671.02 5656.24 83.22 o 3 16 0 16.83 49.29 56.10 o 4 16 0 4195.28 4263.71 91.30 o 5 16 0 0.30 -24.82 65.85 o 6 16 0 1818.56 1733.23 106.44 o 7 16 0 89.36 35.43 100.06 o 8 16 0 2369.48 2371.63 162.44 o 1 17 0 1028.50 1096.24 56.76 o 2 17 0 3760.22 3813.35 74.35 o 3 17 0 206.43 241.16 59.88 o 4 17 0 2475.91 2522.36 82.75 o 5 17 0 13549.95 13496.67 174.55 o 6 17 0 1859.65 2046.08 114.28 o 7 17 0 2928.82 2764.47 131.19 o 8 17 0 461.68 424.11 125.04 o 0 18 0 3047.27 3038.53 97.64 o 1 18 0 9182.82 8919.99 105.18 o 2 18 0 446.29 477.92 57.91 o 3 18 0 1990.25 1957.50 75.51 o 4 18 0 2234.22 2286.94 84.75 o 5 18 0 1.86 12.26 73.59 o 6 18 0 454.08 520.06 97.63 o 7 18 0 258.00 327.98 113.66 o 8 18 0 675.36 665.36 139.79 o 1 19 0 6793.22 6797.68 101.63 o 2 19 0 1345.61 1378.18 73.09 o 3 19 0 6919.02 6799.60 109.18 o 4 19 0 701.27 722.88 73.52 o 5 19 0 9.46 85.25 83.51 o 6 19 0 957.43 838.31 99.05 o 7 19 0 84.40 149.83 110.41 o 8 19 0 342.63 127.61 128.54 o 0 20 0 18450.85 18741.25 232.20 o 1 20 0 1910.02 1910.30 75.82 o 2 20 0 1684.12 1676.65 76.01 o 3 20 0 1416.98 1360.02 77.99 o 4 20 0 1572.11 1565.90 84.05 o 5 20 0 0.00 -91.18 91.18 o 6 20 0 103.51 160.97 96.73 o 7 20 0 458.97 518.07 118.69 o 1 21 0 3790.99 4013.27 102.49 o 2 21 0 0.06 -64.18 64.18 o 3 21 0 893.51 970.67 84.94 o 4 21 0 5733.44 5799.76 124.73 o 5 21 0 1422.80 1401.61 115.60 o 6 21 0 3979.27 3870.08 145.85 o 7 21 0 1.12 48.62 118.41 o 0 22 0 1679.68 1616.33 136.77 o 1 22 0 156.69 147.41 78.20 o 2 22 0 2938.33 2921.97 99.79 o 3 22 0 7201.28 7386.10 125.63 o 4 22 0 1083.28 1287.69 105.44 o 5 22 0 5.64 -38.17 98.58 o 6 22 0 494.20 535.52 114.85 o 7 22 0 1742.91 1868.30 141.26 o 1 23 0 1065.01 1181.82 89.86 o 2 23 0 3744.94 3702.24 117.77 o 3 23 0 2912.44 2845.02 101.86 o 4 23 0 150.03 252.42 101.27 o 5 23 0 1387.18 1326.90 123.52 o 6 23 0 392.12 405.06 128.88 o 0 24 0 2551.14 2596.20 156.00 o 1 24 0 2841.57 3080.53 117.75 o 2 24 0 24.28 113.95 79.74 o 3 24 0 171.88 144.22 85.25 o 4 24 0 992.22 996.56 108.34 o 5 24 0 34.13 81.44 122.58 o 6 24 0 282.19 232.08 132.50 o 1 25 0 1808.33 1891.16 107.35 o 2 25 0 2114.35 2149.78 104.11 o 3 25 0 24.57 -33.95 89.36 o 4 25 0 788.01 846.59 123.56 o 5 25 0 6730.49 6531.19 194.45 o 6 25 0 636.54 738.89 186.93 o 0 26 0 431.80 626.50 150.87 o 1 26 0 105.66 233.53 104.94 o 2 26 0 2774.63 2863.94 126.79 o 3 26 0 570.98 399.04 106.01 o 4 26 0 5936.58 6154.26 186.07 o 5 26 0 73.97 34.20 151.20 o 1 27 0 698.97 757.10 112.69 o 2 27 0 1764.73 1722.10 115.92 o 3 27 0 54.18 39.51 127.17 o 4 27 0 176.71 325.26 126.51 o 5 27 0 2506.47 2337.25 359.48 o 0 28 0 3063.41 3142.88 194.16 o 1 28 0 2726.04 2796.47 138.03 o 2 28 0 135.69 232.07 111.90 o 3 28 0 51.04 55.85 143.84 o 4 28 0 434.61 348.53 167.13 o 1 29 0 910.89 890.23 131.90 o 2 29 0 361.18 458.61 126.36 o 3 29 0 2013.40 1682.58 177.06 o 0 30 0 1698.87 2065.43 204.65 o 1 30 0 430.86 425.95 126.41 o 2 30 0 444.81 538.36 149.44 o -9 0 1 42.58 145.53 164.77 o -7 0 1 20899.77 19949.50 229.46 o -5 0 1 4493.22 4189.43 90.20 o -3 0 1 16941.89 16458.21 143.90 o -1 0 1 0.74 43.04 19.03 o 1 0 1 331.23 306.14 24.12 o 3 0 1 58250.91 57290.71 339.21 o 5 0 1 9805.01 9556.79 133.84 o 7 0 1 3464.09 3391.98 177.82 o 9 0 1 1451.00 1433.26 182.65 o -10 1 1 57.52 115.33 156.23 o -9 1 1 899.03 829.34 120.66 o -8 1 1 2825.80 2743.69 91.01 o -7 1 1 665.53 613.83 65.22 o -6 1 1 2729.29 2709.96 72.92 o -5 1 1 688.48 745.32 44.87 o -4 1 1 21377.48 20098.64 166.15 o -3 1 1 15088.55 14831.23 127.16 o -2 1 1 744.62 841.49 26.55 o -1 1 1 50205.59 49332.62 206.88 o 0 1 1 4483.99 4195.71 135.18 o 1 1 1 679.11 761.09 14.10 o 2 1 1 18863.50 19316.73 169.94 o 3 1 1 6090.01 6417.90 81.43 o 4 1 1 3005.62 2968.98 52.80 o 5 1 1 68.78 35.53 42.30 o 6 1 1 4718.22 4848.21 84.08 o 7 1 1 1503.29 1443.45 91.86 o 8 1 1 1281.70 1190.78 114.98 o 9 1 1 2491.58 2446.79 142.49 o -10 2 1 3538.19 3420.49 281.25 o -9 2 1 1189.27 1174.41 116.31 o -8 2 1 349.13 395.06 73.27 o -7 2 1 40.71 8.50 61.08 o -6 2 1 235.53 281.67 53.91 o -5 2 1 1535.25 1645.37 49.99 o -4 2 1 33428.55 32884.91 154.00 o -3 2 1 5675.45 5700.24 53.84 o -2 2 1 10545.59 10749.35 159.57 o -1 2 1 125.51 140.84 15.35 o 0 2 1 61258.46 63617.83 548.08 o 1 2 1 5150.32 5325.80 47.59 o 2 2 1 2509.24 2418.24 64.51 o 3 2 1 1314.48 1326.88 33.94 o 4 2 1 330.47 318.88 36.70 o 5 2 1 361.48 359.80 46.12 o 6 2 1 3450.60 3369.48 76.41 o 7 2 1 1688.81 1760.91 84.60 o 8 2 1 1058.63 975.86 109.08 o 9 2 1 348.88 209.11 115.87 o -10 3 1 1425.12 1454.87 170.72 o -9 3 1 1879.19 2023.61 111.99 o -8 3 1 280.31 287.11 73.98 o -7 3 1 11.36 40.06 61.37 o -6 3 1 2717.39 2637.05 72.01 o -5 3 1 20757.54 20105.71 121.31 o -4 3 1 7384.86 7135.54 69.90 o -3 3 1 235.01 313.19 29.58 o -2 3 1 20079.04 20915.61 189.42 o -1 3 1 19163.92 20255.69 116.41 o 0 3 1 33282.52 34171.27 153.93 o 1 3 1 702.56 763.62 16.65 o 2 3 1 280.45 293.21 22.38 o 3 3 1 6205.04 6021.78 58.77 o 4 3 1 5283.75 5387.74 74.61 o 5 3 1 3248.80 3232.09 65.96 o 6 3 1 1832.68 1891.71 67.24 o 7 3 1 67.71 -38.67 70.89 o 8 3 1 3839.48 3717.20 139.25 o 9 3 1 1925.47 1899.40 135.16 o -10 4 1 304.88 236.37 160.42 o -9 4 1 1722.66 1613.06 112.19 o -8 4 1 3376.03 3356.24 104.44 o -7 4 1 8068.64 7801.19 111.13 o -6 4 1 12809.43 12216.29 119.64 o -5 4 1 2211.20 2219.04 54.02 o -4 4 1 8769.45 8530.02 75.80 o -3 4 1 104.77 122.35 27.58 o -2 4 1 20727.87 21681.12 112.14 o -1 4 1 11514.11 12156.07 143.87 o 0 4 1 9743.65 10026.60 165.02 o 1 4 1 33023.16 34142.68 267.51 o 2 4 1 15990.60 17303.34 103.39 o 3 4 1 19669.76 19802.53 182.73 o 4 4 1 44415.63 43071.03 159.50 o 5 4 1 5155.71 5135.48 77.24 o 6 4 1 1326.77 1224.83 62.77 o 7 4 1 307.17 306.23 70.67 o 8 4 1 1674.27 1693.34 115.92 o 9 4 1 32.38 119.77 117.07 o -10 5 1 19.43 155.63 179.92 o -9 5 1 1500.11 1566.46 123.05 o -8 5 1 0.40 20.74 80.61 o -7 5 1 12.21 32.16 63.47 o -6 5 1 980.77 975.60 63.04 o -5 5 1 17931.82 16705.63 173.21 o -4 5 1 1604.97 1676.55 49.21 o -3 5 1 13611.28 13642.43 104.65 o -2 5 1 6522.58 6569.62 55.61 o -1 5 1 519.78 602.07 25.28 o 0 5 1 44.62 74.54 18.43 o 1 5 1 35305.56 36296.76 179.28 o 2 5 1 10208.39 10621.56 98.97 o 3 5 1 11779.84 11758.41 98.18 o 4 5 1 533.77 556.93 37.78 o 5 5 1 6763.84 6568.16 89.15 o 6 5 1 695.87 679.21 63.38 o 7 5 1 8567.28 8385.10 131.94 o 8 5 1 41.73 9.05 97.80 o 9 5 1 101.76 136.04 120.85 o -10 6 1 231.82 111.24 165.05 o -9 6 1 3136.23 3263.96 140.54 o -8 6 1 996.60 1118.74 95.42 o -7 6 1 3484.64 3281.35 85.14 o -6 6 1 3500.98 3452.73 78.71 o -5 6 1 3954.88 3963.97 69.56 o -4 6 1 1980.55 1876.34 48.08 o -3 6 1 6281.14 6458.57 60.96 o -2 6 1 26.29 -1.17 23.72 o -1 6 1 69.69 139.81 79.08 o 0 6 1 9544.77 9652.03 80.88 o 1 6 1 11920.49 12248.75 168.85 o 2 6 1 15.80 28.46 25.61 o 3 6 1 7223.03 7118.61 84.79 o 4 6 1 22349.31 21342.56 209.96 o 5 6 1 2243.98 2364.27 64.13 o 6 6 1 3265.16 2919.51 88.81 o 7 6 1 1522.96 1559.35 85.57 o 8 6 1 426.14 573.01 106.29 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2 8 1 2603.16 2484.25 39.88 o 3 8 1 8539.81 9001.67 105.47 o 4 8 1 1684.19 1655.39 60.00 o 5 8 1 61.38 113.04 50.91 o 6 8 1 7250.80 6948.31 116.26 o 7 8 1 4053.02 4068.47 111.66 o 8 8 1 1471.06 1374.10 99.63 o 9 8 1 10.62 -8.53 125.53 o -9 9 1 275.69 198.42 115.80 o -8 9 1 2108.00 2219.45 120.04 o -7 9 1 164.36 130.44 69.49 o -6 9 1 1997.06 1940.58 72.66 o -5 9 1 4.26 -7.77 46.70 o -4 9 1 11081.43 11109.56 93.49 o -3 9 1 1713.60 1466.71 43.23 o -2 9 1 3248.10 3424.23 49.83 o -1 9 1 1983.45 2007.38 41.59 o 0 9 1 2776.59 2884.55 38.06 o 1 9 1 4222.20 4349.77 54.77 o 2 9 1 12222.79 11841.62 114.86 o 3 9 1 3989.17 4193.15 56.94 o 4 9 1 2578.47 2704.98 66.14 o 5 9 1 293.80 330.01 51.21 o 6 9 1 8533.43 8584.73 129.60 o 7 9 1 1094.03 1254.39 90.30 o 8 9 1 428.37 345.82 94.21 o 9 9 1 925.66 1096.82 155.28 o -9 10 1 47.26 52.73 111.42 o -8 10 1 222.63 286.06 99.95 o -7 10 1 11120.70 10670.47 157.95 o -6 10 1 22.80 113.88 60.09 o -5 10 1 2771.88 2808.41 85.45 o -4 10 1 442.90 571.20 47.57 o -3 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