#------------------------------------------------------------------------------ #$Date: 2009-05-13 10:52:48 +0300 (Wed, 13 May 2009) $ #$Revision: 717 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2017027.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_2017027_Fobs loop_ _publ_author_name 'Amarante, Tatiana R.' 'Gon\,calves, Isabel S.' 'Almeida Paz, Filipe A.' _publ_section_title ; Mo~4~(\h^3^-allyl)~4~Cl~2~(OH)~2~(CO)~8~: the first cubane-type Mo^2+^ organometallic complex with \m~3~-OH and \m~3~-Cl bridges ; _journal_coeditor_code BG3094 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m168 _journal_page_last m170 _journal_volume 65 _journal_year 2009 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 104.133 _cell_angle_gamma 90.000 _cell_length_a 46.3834 _cell_length_b 10.3975 _cell_length_c 17.3531 _exptl_crystal_F_000 4464.00 _reflns_d_resolution_high 0.7700 _[local]_cod_data_source_file bg3094Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title 'I in C2/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 1172.62 _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+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -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 8 0 0 13404.44 13425.11 493.33 o 10 0 0 68460.25 67095.13 1001.90 o 12 0 0 1499.34 1470.37 347.14 o 14 0 0 16767.14 15071.75 548.37 o 16 0 0 180.33 -380.39 380.39 o 18 0 0 15512.84 12584.25 650.49 o 20 0 0 401.88 14.76 588.85 o 22 0 0 40685.86 40231.46 1872.24 o 24 0 0 559.99 134.21 536.26 o 26 0 0 2061.03 2005.82 628.32 o 28 0 0 11451.91 11325.34 1020.13 o 30 0 0 30938.93 31569.07 1497.35 o 32 0 0 155281.02 147266.42 3505.12 o 34 0 0 10389.14 12500.71 1603.54 o 36 0 0 381991.03 368962.03 28158.62 o 38 0 0 24628.05 26896.94 2630.65 o 40 0 0 197661.33 195546.98 8148.55 o 42 0 0 24594.33 27314.11 2828.57 o 44 0 0 6999.76 9833.75 3057.01 o 46 0 0 24201.23 28083.28 3325.54 o 48 0 0 2962.52 2077.23 1891.35 o 50 0 0 48814.68 41309.53 5164.08 o 52 0 0 3235.26 3691.90 2021.13 o 54 0 0 28966.88 39918.43 5451.31 o 56 0 0 576.06 -1896.89 2541.65 o 7 1 0 66217.29 63423.27 1106.39 o 9 1 0 6009.18 6061.25 259.81 o 11 1 0 366151.44 372846.28 3721.87 o 13 1 0 20956.08 20395.85 607.81 o 15 1 0 227344.38 231578.98 2415.02 o 17 1 0 22233.95 20643.67 587.42 o 19 1 0 35477.18 33849.35 748.64 o 21 1 0 81558.17 86461.25 1277.43 o 23 1 0 8051.92 6920.80 472.64 o 25 1 0 92696.82 93674.62 1352.91 o 27 1 0 17106.04 17225.45 653.25 o 29 1 0 56520.20 55787.96 1203.50 o 31 1 0 9258.86 8411.92 671.62 o 33 1 0 11831.53 10447.18 854.51 o 35 1 0 5432.19 5699.90 1319.42 o 37 1 0 24906.95 26548.04 2266.99 o 39 1 0 2307.49 1322.81 1057.52 o 41 1 0 8477.59 9261.88 1445.63 o 43 1 0 32.37 -1002.11 1002.11 o 45 1 0 5859.45 4035.95 1423.59 o 47 1 0 6702.60 5218.66 2385.10 o 49 1 0 3137.64 -360.38 1318.62 o 51 1 0 14387.71 18331.10 2837.87 o 53 1 0 2184.54 2520.19 2361.86 o 55 1 0 7146.30 7006.94 1888.26 o 57 1 0 4315.04 4532.79 2836.36 o 0 2 0 185535.86 185217.73 6702.51 o 2 2 0 147019.23 151020.13 1868.62 o 4 2 0 35293.42 37181.92 569.53 o 6 2 0 379832.50 388340.16 4385.24 o 8 2 0 29670.79 31490.21 607.04 o 10 2 0 73206.29 73811.19 1012.38 o 12 2 0 32061.43 32671.26 726.74 o 14 2 0 105863.27 107539.82 1398.50 o 16 2 0 4642.94 4253.60 359.72 o 18 2 0 19313.14 17469.71 562.75 o 20 2 0 1962.04 1473.16 326.83 o 22 2 0 2761.07 1652.86 287.39 o 24 2 0 75218.70 72223.49 1263.66 o 26 2 0 313.37 82.16 371.63 o 28 2 0 33102.71 33209.21 927.66 o 30 2 0 32703.52 33256.97 1196.31 o 32 2 0 17452.09 17375.96 873.78 o 34 2 0 10976.66 12068.24 914.97 o 36 2 0 8769.10 8304.09 1032.07 o 38 2 0 13331.28 13469.16 1226.26 o 40 2 0 301.00 652.48 945.57 o 42 2 0 76031.36 73876.27 2981.71 o 44 2 0 27296.35 31721.02 2495.94 o 46 2 0 13279.86 14642.00 2741.72 o 48 2 0 54704.61 53024.70 3212.93 o 50 2 0 10.25 1835.67 1590.92 o 52 2 0 550.86 476.52 1426.06 o 54 2 0 397.73 187.45 2147.81 o 56 2 0 315.09 -726.01 1488.25 o 1 3 0 24633.03 24845.05 624.46 o 3 3 0 3528.90 3760.64 267.50 o 5 3 0 50280.87 50644.70 825.28 o 7 3 0 16.33 -128.04 226.15 o 9 3 0 124225.71 126109.20 1886.15 o 11 3 0 148.34 44.19 298.05 o 13 3 0 143110.13 149556.03 1918.92 o 15 3 0 3365.70 3102.34 426.55 o 17 3 0 2643.99 2721.76 419.31 o 19 3 0 13618.39 15371.81 502.08 o 21 3 0 3.48 -331.77 331.77 o 23 3 0 23087.03 20943.90 651.25 o 25 3 0 20460.04 20058.18 723.10 o 27 3 0 10257.33 10551.17 572.16 o 29 3 0 4933.23 5478.49 605.46 o 31 3 0 6717.87 5235.39 735.26 o 33 3 0 9395.02 10394.52 845.61 o 35 3 0 5949.68 6677.60 893.58 o 37 3 0 13928.47 15418.08 1324.37 o 39 3 0 5038.78 4216.51 1195.25 o 41 3 0 26873.86 27323.06 3181.22 o 43 3 0 39.77 -94.57 1074.03 o 45 3 0 31555.77 34795.74 2865.02 o 47 3 0 24.18 -1225.33 1225.33 o 49 3 0 23571.09 24921.31 2410.05 o 51 3 0 3122.28 854.70 2281.23 o 53 3 0 3585.02 3758.84 1690.29 o 55 3 0 310.54 -1371.64 1371.64 o 0 4 0 161490.22 163338.13 3177.26 o 2 4 0 59927.98 58581.24 1087.42 o 4 4 0 26073.33 26688.34 675.96 o 6 4 0 79209.02 74551.55 1251.64 o 8 4 0 1860.75 1493.77 375.96 o 10 4 0 109920.38 110424.88 1790.96 o 12 4 0 13898.69 16322.42 622.72 o 14 4 0 3760.77 2537.23 395.11 o 16 4 0 89268.80 85937.20 1252.01 o 18 4 0 12280.31 11366.91 566.75 o 20 4 0 219665.92 217045.36 2924.88 o 22 4 0 1809.63 1472.91 324.00 o 24 4 0 53896.71 54657.20 1548.43 o 26 4 0 68909.77 66100.24 1223.77 o 28 4 0 2118.97 1389.05 478.19 o 30 4 0 173029.31 172798.69 2911.15 o 32 4 0 17646.71 21054.35 1065.15 o 34 4 0 66691.30 68191.97 2016.98 o 36 4 0 36584.43 36232.44 1695.99 o 38 4 0 2691.34 2822.20 965.98 o 40 4 0 14885.34 12928.11 1438.96 o 42 4 0 19447.98 21027.76 1732.97 o 44 4 0 5381.64 3870.73 1224.97 o 46 4 0 9067.24 12605.46 1870.24 o 48 4 0 2278.60 698.43 2055.99 o 50 4 0 772.28 845.49 1835.96 o 52 4 0 5884.48 6741.79 4021.91 o 54 4 0 398.79 -605.23 1908.47 o 1 5 0 178316.56 182613.19 2385.71 o 3 5 0 93231.24 88795.01 1571.58 o 5 5 0 87522.82 90123.09 1505.33 o 7 5 0 92828.84 91800.62 1437.31 o 9 5 0 15336.73 18877.58 715.39 o 11 5 0 127.17 745.60 419.19 o 13 5 0 1009.91 1105.82 408.93 o 15 5 0 28078.88 30763.72 842.43 o 17 5 0 190.03 -341.41 341.41 o 19 5 0 38157.94 37958.61 1020.91 o 21 5 0 435.70 62.92 453.68 o 23 5 0 15284.68 15801.97 711.06 o 25 5 0 10262.99 9322.63 549.34 o 27 5 0 21.09 -432.98 432.98 o 29 5 0 18321.61 19238.55 1126.46 o 31 5 0 20459.28 23117.92 1085.49 o 33 5 0 29068.40 28285.79 1253.79 o 35 5 0 60409.93 63841.55 1879.09 o 37 5 0 8543.09 9117.85 1074.13 o 39 5 0 48142.41 46514.76 2297.76 o 41 5 0 11098.59 10348.21 1676.66 o 43 5 0 526.23 3597.45 2339.61 o 45 5 0 42.28 -1289.39 1289.39 o 47 5 0 648.16 4109.64 1602.08 o 49 5 0 4633.72 2512.79 2369.61 o 51 5 0 6700.14 8406.61 6333.93 o 53 5 0 3751.39 2200.65 3149.01 o 0 6 0 76764.25 70399.94 2135.51 o 2 6 0 103068.84 106419.00 2002.80 o 4 6 0 6368.97 6410.82 572.81 o 6 6 0 103676.50 106408.82 1687.72 o 8 6 0 16518.09 14534.12 568.08 o 10 6 0 6330.12 6461.58 490.24 o 12 6 0 69675.02 70106.72 1500.20 o 14 6 0 14108.09 15033.83 673.32 o 16 6 0 18618.20 20066.21 835.24 o 18 6 0 5459.67 7219.25 576.22 o 20 6 0 9481.91 10056.28 664.02 o 22 6 0 8544.83 9217.11 692.70 o 24 6 0 20415.44 22137.38 961.41 o 26 6 0 1202.79 1099.48 747.74 o 28 6 0 15508.49 16220.32 839.63 o 30 6 0 20663.62 22315.81 1123.04 o 32 6 0 17835.38 18022.15 1159.87 o 34 6 0 12320.40 11935.83 1099.77 o 36 6 0 34759.23 36692.71 1690.46 o 38 6 0 10897.86 13323.17 1469.22 o 40 6 0 5187.12 5523.24 1287.85 o 42 6 0 29376.17 28279.98 2282.85 o 44 6 0 9236.78 8941.05 2342.26 o 46 6 0 3070.58 5937.20 1653.78 o 48 6 0 13437.33 13555.29 2093.06 o 50 6 0 3329.55 4139.89 4177.49 o 52 6 0 552.48 -1814.61 2293.32 o 1 7 0 27980.58 28390.15 966.40 o 3 7 0 5741.30 5770.61 570.10 o 5 7 0 40144.54 41434.36 1339.26 o 7 7 0 3769.33 4624.37 480.23 o 9 7 0 5493.78 6286.08 536.88 o 11 7 0 2696.61 3234.72 959.32 o 13 7 0 1735.71 1488.48 574.90 o 15 7 0 18487.40 22037.35 1093.43 o 17 7 0 3093.61 2463.48 514.30 o 19 7 0 12311.17 13995.03 776.64 o 21 7 0 4873.47 5973.10 645.84 o 23 7 0 19814.21 20022.21 1011.21 o 25 7 0 3510.89 3201.48 874.68 o 27 7 0 1500.62 1161.48 811.98 o 29 7 0 389.45 2438.46 923.91 o 31 7 0 5842.66 5002.69 715.45 o 33 7 0 8706.66 9349.08 891.70 o 35 7 0 10427.10 11290.21 1017.68 o 37 7 0 1887.21 2050.40 882.34 o 39 7 0 6484.40 7125.46 1501.71 o 41 7 0 2117.26 1210.93 1290.92 o 43 7 0 557.79 2148.18 1367.63 o 45 7 0 455.07 377.32 1782.49 o 47 7 0 453.56 1930.97 1508.07 o 49 7 0 327.13 2361.50 1575.95 o 0 8 0 137540.20 139804.61 4484.24 o 2 8 0 4905.29 5054.88 730.20 o 4 8 0 35023.67 34380.41 1244.13 o 6 8 0 1929.20 2327.75 511.70 o 8 8 0 2380.65 3112.10 617.67 o 10 8 0 8346.06 8505.86 758.26 o 12 8 0 26424.62 27977.32 1176.36 o 14 8 0 53376.49 52623.96 1449.49 o 16 8 0 5030.41 5049.05 648.95 o 18 8 0 1308.25 1560.02 532.45 o 20 8 0 13.35 318.61 518.02 o 22 8 0 25949.61 25611.29 1091.97 o 24 8 0 25543.19 26220.37 1325.17 o 26 8 0 8570.70 8222.16 978.97 o 28 8 0 9134.27 8822.02 1422.94 o 30 8 0 1393.65 1117.56 918.19 o 32 8 0 3385.31 1866.99 767.72 o 34 8 0 333.56 -904.62 904.62 o 36 8 0 35176.37 36839.26 1806.21 o 38 8 0 3185.69 2985.25 1236.61 o 40 8 0 34392.55 34489.66 3833.17 o 42 8 0 267.53 -913.37 1240.21 o 44 8 0 1008.68 -1261.41 1261.41 o 46 8 0 3043.57 3543.27 1546.76 o 1 9 0 2228.28 1485.22 836.86 o 3 9 0 2538.71 1388.18 992.56 o 5 9 0 9744.19 9269.49 811.35 o 7 9 0 34270.33 33821.46 1373.64 o 9 9 0 25349.97 26144.14 1247.22 o 11 9 0 36461.77 35404.60 1456.81 o 13 9 0 10807.39 10606.44 1205.07 o 15 9 0 4662.31 4886.24 700.18 o 17 9 0 169.04 503.23 598.01 o 19 9 0 1024.08 1296.86 583.42 o 21 9 0 3930.80 5018.97 711.30 o 23 9 0 6121.17 6624.26 1386.74 o 25 9 0 20004.83 18485.22 1864.32 o 27 9 0 4781.84 4514.88 1438.03 o 29 9 0 36014.59 32705.27 2563.36 o 31 9 0 3421.02 1980.77 4331.58 o 33 9 0 6767.88 6265.54 937.72 o 35 9 0 2477.33 2048.94 1009.45 o 37 9 0 540.66 161.79 1064.02 o 39 9 0 49.42 -297.73 1129.11 o 41 9 0 2978.14 3349.43 1342.88 o 43 9 0 1619.77 743.20 1460.41 o 0 10 0 3384.72 653.74 1591.71 o 2 10 0 10751.82 10132.23 1550.96 o 4 10 0 163.89 -748.89 748.89 o 6 10 0 3486.73 3986.52 1552.46 o 8 10 0 5301.89 4545.35 819.47 o 10 10 0 3776.07 4778.90 969.58 o 12 10 0 9.77 -60.73 806.90 o 14 10 0 8813.96 8974.67 1172.84 o 16 10 0 10317.45 11407.63 1362.67 o 18 10 0 69.32 -526.64 721.62 o 20 10 0 16359.57 16028.59 1604.83 o 22 10 0 5592.57 8603.97 1418.29 o 24 10 0 263.87 -432.34 1670.25 o 26 10 0 1746.74 565.48 1343.38 o 28 10 0 1454.31 3219.32 1555.81 o 30 10 0 10996.89 12615.50 2109.32 o 32 10 0 460.45 1123.30 856.62 o 34 10 0 8902.91 8653.54 1097.13 o 36 10 0 11246.27 12473.42 1319.61 o 38 10 0 49.45 924.51 1819.10 o 1 11 0 4738.52 3831.18 1174.34 o 3 11 0 16350.13 15024.01 2025.54 o 5 11 0 2224.00 2293.32 1700.92 o 7 11 0 30547.67 28076.34 2988.95 o 9 11 0 7385.02 8157.52 2410.01 o 11 11 0 17381.54 15445.25 2125.61 o 13 11 0 2905.15 2314.52 2555.11 o 15 11 0 1350.75 6736.35 2721.17 o 17 11 0 1457.05 822.41 1150.40 o 19 11 0 798.08 1326.47 1036.01 o 21 11 0 13440.50 14766.69 1576.10 o 23 11 0 1141.39 -1129.46 1129.46 o 25 11 0 33456.97 32597.16 2589.52 o 27 11 0 1364.15 2879.74 1472.03 o 29 11 0 33232.87 31941.93 2725.66 o 31 11 0 264.51 556.50 1522.90 o 33 11 0 18853.59 18820.78 2369.61 o 0 12 0 3285.40 1666.51 1472.03 o 2 12 0 9871.16 9695.37 2094.36 o 4 12 0 15348.90 18895.58 2553.62 o 6 12 0 35953.01 37707.39 3581.35 o 8 12 0 25344.30 23957.94 3316.56 o 10 12 0 14770.20 13031.38 2911.16 o 12 12 0 8197.18 3698.03 2691.25 o 14 12 0 3888.40 2481.81 2602.99 o 16 12 0 4111.87 5538.48 2135.50 o 18 12 0 563.00 330.61 2736.13 o 20 12 0 3025.26 6935.31 3407.82 o 1 13 0 4097.40 3623.17 1454.00 o 3 13 0 325.81 291.93 1256.39 o 5 13 0 1673.20 -407.87 1258.86 o 7 13 0 810.69 1087.57 2405.52 o 9 13 0 71.07 478.71 2499.76 o 11 13 0 4501.62 2447.41 2757.07 o 13 13 0 2049.51 3554.42 2836.36 o 15 13 0 14329.52 14222.17 3705.51 o -57 1 1 10613.17 9991.94 2545.29 o -55 1 1 15968.53 19808.19 4194.20 o -53 1 1 3697.10 6287.18 1754.00 o -51 1 1 66902.24 65497.29 5272.31 o -49 1 1 4739.83 5635.76 1707.15 o -47 1 1 19089.85 22964.80 2522.81 o -45 1 1 10996.32 10578.22 1586.52 o -43 1 1 18206.23 16575.38 2003.35 o -41 1 1 7203.75 8364.08 1398.48 o -39 1 1 30020.80 30284.49 1944.38 o -37 1 1 35721.95 39927.66 1911.75 o -35 1 1 6923.48 6204.20 935.43 o -33 1 1 50244.83 48437.81 2029.93 o -31 1 1 263.81 894.97 459.75 o -29 1 1 1869.91 2315.17 454.84 o -27 1 1 1021.28 526.46 375.39 o -25 1 1 30688.34 31297.56 927.20 o -23 1 1 9341.61 10432.87 519.21 o -21 1 1 52117.73 52507.34 930.42 o -19 1 1 137106.77 141717.03 1713.84 o -17 1 1 35198.15 32941.06 693.99 o -15 1 1 580996.69 590753.63 5616.69 o -13 1 1 21292.08 21239.14 641.40 o -11 1 1 55940.50 52141.28 775.37 o -9 1 1 351096.50 346941.41 3204.81 o -7 1 1 128359.87 124747.27 1516.92 o 7 1 1 2184.00 2586.66 228.31 o 9 1 1 3880.32 3435.81 255.71 o 11 1 1 129.10 -89.13 202.39 o 13 1 1 60986.86 62895.78 824.47 o 15 1 1 7297.14 8175.37 389.11 o 17 1 1 40368.22 41486.96 782.88 o 19 1 1 391.09 466.57 246.83 o 21 1 1 100994.87 98910.72 1400.03 o 23 1 1 110480.84 107332.35 1508.35 o 25 1 1 40151.16 39720.91 1145.67 o 27 1 1 59514.40 59719.32 1119.39 o 29 1 1 46594.73 44794.35 1100.39 o 31 1 1 14892.78 14064.36 834.18 o 33 1 1 72708.14 72847.59 2011.09 o 35 1 1 87892.35 90832.41 3381.81 o 37 1 1 1553.27 1080.67 1047.76 o 39 1 1 62296.14 63557.70 3348.77 o 41 1 1 1580.52 -12.87 1030.98 o 43 1 1 9574.57 12481.56 1600.49 o 45 1 1 1140.84 1288.89 1202.97 o 47 1 1 1240.44 701.44 2632.34 o 49 1 1 9278.98 8839.54 1820.47 o 51 1 1 8.87 -1003.53 1375.06 o 53 1 1 178.64 1063.17 1518.63 o 55 1 1 16.53 -1308.30 1455.31 o 57 1 1 4800.88 5528.77 2349.14 o -58 2 1 990.85 -568.61 1978.42 o -56 2 1 6103.82 4228.70 1764.48 o -54 2 1 940.11 -383.86 1625.01 o -52 2 1 2751.64 2055.45 1597.57 o -50 2 1 1200.00 -390.01 1374.95 o -48 2 1 1292.32 394.12 1376.75 o -46 2 1 3510.32 3197.77 1930.71 o -44 2 1 1316.72 1428.37 1316.77 o -42 2 1 3424.24 2796.97 1510.44 o -40 2 1 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