#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:51:10 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181107 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/87/2218712.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_2218712_Fobs loop_ _publ_author_name 'Shultz, Ginger V.' 'Boss\'e, Stephanie A.' 'Zakharov, Lev N.' 'Tyler, David R.' _publ_section_title ; Tetracarbonylbis(\h^5^-cyclopentadienyl)bis(diphenylphosphine)dimolybdenum(Mo---Mo) hexane solvate ; _journal_coeditor_code HG2402 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m940 _journal_volume 64 _journal_year 2008 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 81.893 _cell_angle_beta 71.985 _cell_angle_gamma 73.896 _cell_length_a 8.6261 _cell_length_b 9.2910 _cell_length_c 13.6972 _exptl_crystal_F_000 456.00 _reflns_d_resolution_high 0.7828 _cod_data_source_file hg2402Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' aa743 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 159.98 _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 10658.40 10990.93 54.73 o 2 0 0 152.82 148.25 29.34 o 3 0 0 17.60 41.15 24.14 o 4 0 0 519.38 481.39 48.60 o 5 0 0 1053.29 1004.78 63.09 o 6 0 0 2521.60 2169.06 105.61 o 7 0 0 309.61 277.01 54.67 o 8 0 0 4.31 23.77 40.86 o 9 0 0 116.91 151.53 92.26 o -9 1 0 159.09 166.93 82.23 o -8 1 0 173.93 272.87 86.95 o -7 1 0 246.74 303.42 59.22 o -6 1 0 1558.59 1439.72 101.75 o -5 1 0 856.66 992.45 80.92 o -4 1 0 0.03 26.46 18.13 o -3 1 0 620.53 529.93 37.91 o -2 1 0 2748.99 2739.62 63.76 o -1 1 0 5049.56 6148.03 80.52 o 0 1 0 18651.58 26188.37 130.22 o 1 1 0 1270.29 1237.42 65.48 o 2 1 0 3349.64 3274.16 59.84 o 3 1 0 722.19 691.10 43.70 o 4 1 0 531.34 515.90 41.85 o 5 1 0 2658.52 2546.25 80.37 o 6 1 0 2148.99 2087.78 99.88 o 7 1 0 262.33 268.36 55.75 o 8 1 0 69.52 90.10 46.04 o 9 1 0 70.79 37.01 55.85 o 10 1 0 20.05 62.57 111.05 o -9 2 0 431.09 369.04 152.35 o -8 2 0 237.30 354.81 96.55 o -7 2 0 249.94 345.90 87.73 o -6 2 0 1006.29 1006.02 92.74 o -5 2 0 346.21 389.92 84.76 o -4 2 0 181.40 191.75 31.78 o -3 2 0 5182.06 4837.66 97.45 o -2 2 0 5249.45 5308.85 102.56 o -1 2 0 1786.82 2171.55 56.81 o 0 2 0 3893.72 5826.09 88.04 o 1 2 0 1986.83 2961.77 78.49 o 2 2 0 6561.71 6796.41 126.40 o 3 2 0 6664.13 6354.38 99.27 o 4 2 0 1062.44 1021.69 52.44 o 5 2 0 1205.33 1203.73 61.03 o 6 2 0 1228.04 1249.48 75.31 o 7 2 0 49.77 89.60 34.99 o 8 2 0 291.66 361.76 169.84 o 9 2 0 223.29 235.79 76.70 o 10 2 0 113.29 180.57 78.44 o -9 3 0 430.81 373.61 94.37 o -8 3 0 413.00 493.36 105.31 o -7 3 0 98.79 149.35 73.25 o -6 3 0 188.24 164.79 120.68 o -5 3 0 22.20 42.43 31.99 o -4 3 0 2137.36 2150.02 75.43 o -3 3 0 4025.06 3855.04 97.19 o -2 3 0 3507.01 3481.78 84.98 o -1 3 0 3304.94 3952.18 85.39 o 0 3 0 2255.09 3204.14 75.65 o 1 3 0 24.85 69.73 24.12 o 2 3 0 2086.00 1998.29 73.87 o 3 3 0 6436.70 6206.08 144.28 o 4 3 0 941.95 968.91 51.07 o 5 3 0 185.28 134.79 27.49 o 6 3 0 53.83 71.71 24.81 o 7 3 0 235.00 307.88 96.12 o 8 3 0 300.04 331.90 109.20 o 9 3 0 194.57 277.28 173.83 o 10 3 0 125.61 48.02 64.71 o -8 4 0 218.42 101.56 104.24 o -7 4 0 52.45 15.58 61.74 o -6 4 0 188.76 239.17 64.54 o -5 4 0 83.53 143.68 105.34 o -4 4 0 1468.10 1476.25 88.16 o -3 4 0 3796.30 3836.95 107.98 o -2 4 0 669.26 745.95 57.32 o -1 4 0 68.10 101.95 28.87 o 0 4 0 8.72 2.33 24.00 o 1 4 0 2385.18 2374.46 65.79 o 2 4 0 6546.18 7399.60 163.61 o 3 4 0 5559.85 5664.67 147.24 o 4 4 0 3.41 11.87 30.29 o 5 4 0 254.91 266.74 49.30 o 6 4 0 2.95 32.65 32.06 o 7 4 0 297.66 300.20 71.97 o 8 4 0 465.19 420.30 86.61 o 9 4 0 164.22 286.40 78.77 o 10 4 0 24.75 0.77 62.58 o -8 5 0 66.80 31.79 71.34 o -7 5 0 54.97 59.39 72.14 o -6 5 0 690.17 700.96 116.60 o -5 5 0 173.93 150.06 60.28 o -4 5 0 708.14 639.45 105.60 o -3 5 0 2702.68 2890.50 117.09 o -2 5 0 2.38 4.51 21.09 o -1 5 0 1064.03 1417.59 74.21 o 0 5 0 4516.82 5538.12 118.50 o 1 5 0 5151.83 5461.90 123.50 o 2 5 0 1714.16 1845.49 92.09 o 3 5 0 2461.69 2400.24 109.15 o 4 5 0 8.28 62.00 35.06 o 5 5 0 448.09 541.00 72.29 o 6 5 0 45.00 119.45 59.35 o 7 5 0 438.14 471.11 66.24 o 8 5 0 603.16 602.58 105.41 o 9 5 0 206.10 359.21 78.64 o 10 5 0 0.51 8.08 70.91 o -7 6 0 87.69 57.01 65.31 o -6 6 0 407.57 451.29 107.42 o -5 6 0 398.90 489.80 98.61 o -4 6 0 104.12 6.17 48.85 o -3 6 0 1305.73 1425.57 108.21 o -2 6 0 127.14 123.47 46.03 o -1 6 0 2525.45 2711.67 95.18 o 0 6 0 1724.96 2097.31 83.74 o 1 6 0 811.69 976.83 72.89 o 2 6 0 181.18 150.42 45.43 o 3 6 0 38.34 78.98 36.95 o 4 6 0 148.55 224.42 47.40 o 5 6 0 1601.48 1663.42 120.12 o 6 6 0 456.67 367.56 65.66 o 7 6 0 103.00 72.63 42.74 o 8 6 0 260.09 141.95 83.95 o 9 6 0 18.87 14.72 62.34 o 10 6 0 31.63 92.31 93.01 o -6 7 0 742.34 827.47 142.20 o -5 7 0 438.47 399.01 100.85 o -4 7 0 41.72 39.80 57.39 o -3 7 0 83.46 67.32 55.25 o -2 7 0 449.23 487.63 72.19 o -1 7 0 966.71 1160.20 97.64 o 0 7 0 1296.78 1606.45 93.05 o 1 7 0 103.47 153.73 84.42 o 2 7 0 23.46 44.53 36.69 o 3 7 0 6.91 12.66 38.73 o 4 7 0 607.52 706.28 88.41 o 5 7 0 941.23 918.11 101.65 o 6 7 0 1159.35 1110.60 128.90 o 7 7 0 134.91 131.60 58.62 o 8 7 0 7.55 68.36 50.48 o 9 7 0 4.79 4.72 60.60 o -5 8 0 199.34 36.66 80.94 o -4 8 0 146.49 152.34 75.38 o -3 8 0 252.98 221.94 84.93 o -2 8 0 506.61 580.31 77.11 o -1 8 0 1928.18 2164.90 136.00 o 0 8 0 1769.95 2160.32 173.31 o 1 8 0 527.60 607.21 83.80 o 2 8 0 7.90 49.04 40.28 o 3 8 0 280.61 383.59 76.86 o 4 8 0 811.96 742.41 99.51 o 5 8 0 684.44 558.71 99.91 o 6 8 0 96.60 80.37 69.66 o 7 8 0 3.65 22.49 45.14 o 8 8 0 9.69 31.16 49.94 o 9 8 0 26.80 108.44 137.20 o -4 9 0 284.14 117.09 134.07 o -3 9 0 512.13 456.86 101.49 o -2 9 0 183.04 106.06 93.65 o -1 9 0 304.30 245.94 83.92 o 0 9 0 619.03 539.14 105.43 o 1 9 0 55.74 129.10 70.57 o 2 9 0 1004.69 1118.91 106.38 o 3 9 0 1099.73 1170.41 124.52 o 4 9 0 795.94 822.35 106.30 o 5 9 0 176.26 145.76 54.20 o 6 9 0 32.48 48.67 49.33 o 7 9 0 21.37 47.95 55.84 o 8 9 0 126.48 139.03 59.92 o -3 10 0 505.71 433.68 155.20 o -2 10 0 148.66 180.61 107.89 o -1 10 0 68.68 86.65 83.19 o 0 10 0 18.54 61.86 67.93 o 1 10 0 766.40 703.50 116.46 o 2 10 0 2759.10 2464.98 271.58 o 3 10 0 709.02 662.05 95.59 o 4 10 0 139.00 173.51 56.12 o 5 10 0 147.20 167.95 67.79 o 6 10 0 3.49 21.04 54.50 o 7 10 0 142.22 92.54 68.49 o -1 11 0 54.14 311.39 118.86 o 0 11 0 45.07 77.18 75.68 o 1 11 0 143.41 227.74 118.58 o 2 11 0 786.57 760.90 315.84 o 3 11 0 133.48 234.06 85.85 o 4 11 0 2.49 60.11 72.01 o 5 11 0 1.90 45.22 59.89 o 6 11 0 52.92 121.30 80.18 o -5 -11 1 17.64 87.08 64.63 o -4 -11 1 148.53 206.03 198.16 o -3 -11 1 496.02 445.66 119.77 o -2 -11 1 295.68 319.33 107.43 o -1 -11 1 6.67 28.53 74.66 o 0 -11 1 60.12 23.83 71.42 o 1 -11 1 9.79 32.46 71.04 o -7 -10 1 1.12 87.36 63.00 o -6 -10 1 167.60 210.13 78.98 o -5 -10 1 233.57 207.13 74.72 o -4 -10 1 362.89 394.33 81.48 o -3 -10 1 1292.32 1249.32 172.62 o -2 -10 1 1315.47 1176.26 153.69 o -1 -10 1 73.63 96.34 63.03 o 0 -10 1 41.22 174.78 67.70 o 1 -10 1 78.04 58.86 72.99 o 2 -10 1 555.03 407.71 149.31 o 3 -10 1 1002.96 1020.38 193.31 o -8 -9 1 25.80 73.13 74.97 o -7 -9 1 63.25 174.20 94.94 o -6 -9 1 334.86 441.60 76.66 o -5 -9 1 396.72 452.12 85.90 o -4 -9 1 514.46 546.91 89.55 o -3 -9 1 554.86 489.15 84.15 o -2 -9 1 320.58 296.24 92.19 o -1 -9 1 53.55 59.54 59.05 o 0 -9 1 1071.02 1234.25 158.91 o 1 -9 1 690.43 627.62 112.41 o 2 -9 1 436.42 350.12 186.09 o 3 -9 1 498.92 424.86 94.21 o 4 -9 1 41.05 23.67 66.18 o -8 -8 1 0.37 0.46 69.29 o -7 -8 1 50.53 90.75 55.10 o -6 -8 1 775.40 761.94 102.90 o -5 -8 1 1133.59 1185.90 117.17 o -4 -8 1 183.62 157.83 59.20 o -3 -8 1 92.48 121.24 49.63 o -2 -8 1 227.49 204.22 55.30 o -1 -8 1 1740.51 1833.56 125.78 o 0 -8 1 2540.84 2675.02 179.49 o 1 -8 1 1763.04 2011.92 177.91 o 2 -8 1 100.64 99.75 48.01 o 3 -8 1 227.61 205.60 72.89 o 4 -8 1 2.92 33.76 69.55 o 5 -8 1 686.96 462.84 138.69 o -9 -7 1 5.47 18.71 63.11 o -8 -7 1 51.98 98.31 100.21 o -7 -7 1 495.78 541.73 76.55 o -6 -7 1 1215.99 1122.93 114.94 o -5 -7 1 796.89 924.52 103.97 o -4 -7 1 3.54 19.14 35.64 o -3 -7 1 23.04 23.15 39.14 o -2 -7 1 27.70 33.71 37.05 o -1 -7 1 825.34 933.70 91.36 o 0 -7 1 1608.01 1839.94 85.80 o 1 -7 1 1317.52 1641.09 114.86 o 2 -7 1 178.01 208.50 53.62 o 3 -7 1 127.22 67.08 44.80 o 4 -7 1 291.98 208.82 69.84 o 5 -7 1 910.13 785.12 135.44 o 6 -7 1 678.66 484.12 139.78 o -9 -6 1 165.84 111.55 122.81 o -8 -6 1 538.20 623.88 99.89 o -7 -6 1 452.14 535.49 231.82 o -6 -6 1 1540.96 1535.88 119.43 o -5 -6 1 573.57 549.31 79.35 o -4 -6 1 1338.65 1490.22 112.00 o -3 -6 1 785.56 1027.32 96.08 o -2 -6 1 510.39 524.46 72.40 o -1 -6 1 1400.17 1560.55 69.24 o 0 -6 1 2171.56 2300.38 88.58 o 1 -6 1 733.18 942.10 66.77 o 2 -6 1 1032.81 1111.27 96.74 o 3 -6 1 691.92 713.80 79.44 o 4 -6 1 469.59 382.42 122.65 o 5 -6 1 1084.52 974.82 133.82 o 6 -6 1 430.77 688.49 122.19 o 7 -6 1 8.94 61.86 73.72 o -10 -5 1 89.95 122.92 132.00 o -9 -5 1 497.55 460.24 99.54 o -8 -5 1 794.67 723.43 147.27 o -7 -5 1 156.36 134.33 50.74 o -6 -5 1 3.20 28.50 33.91 o -5 -5 1 98.16 95.94 38.81 o -4 -5 1 1408.57 1385.52 101.45 o -3 -5 1 3533.16 3491.63 129.91 o -2 -5 1 2407.10 2514.80 129.42 o -1 -5 1 6339.78 6798.63 123.06 o 0 -5 1 3502.60 3999.02 106.14 o 1 -5 1 180.30 266.95 36.74 o 2 -5 1 1930.55 2159.29 81.06 o 3 -5 1 3551.80 3767.20 181.57 o 4 -5 1 612.02 588.81 70.22 o 5 -5 1 348.63 389.52 92.16 o 6 -5 1 404.98 405.34 95.57 o 7 -5 1 5.49 26.07 66.08 o 8 -5 1 187.57 49.71 79.36 o -10 -4 1 114.12 178.52 82.19 o -9 -4 1 625.11 675.10 109.84 o -8 -4 1 490.61 455.25 87.57 o -7 -4 1 7.80 43.34 49.76 o -6 -4 1 154.93 196.69 49.84 o -5 -4 1 10.33 37.62 34.15 o -4 -4 1 1449.10 1428.98 94.67 o -3 -4 1 5595.90 5367.37 148.47 o -2 -4 1 2825.21 2902.39 105.20 o -1 -4 1 311.59 460.54 34.84 o 0 -4 1 25.41 46.21 28.33 o 1 -4 1 377.47 455.18 36.84 o 2 -4 1 4649.80 4804.30 123.57 o 3 -4 1 2932.89 2958.92 90.94 o 4 -4 1 812.40 914.25 81.90 o 5 -4 1 8.70 20.71 55.39 o 6 -4 1 21.93 79.06 54.97 o 7 -4 1 36.46 87.95 71.68 o 8 -4 1 650.15 585.96 120.43 o -10 -3 1 184.18 245.76 95.50 o -9 -3 1 483.81 583.63 102.96 o -8 -3 1 321.68 383.20 72.00 o -7 -3 1 67.45 75.12 98.55 o -6 -3 1 503.89 558.67 65.75 o -5 -3 1 756.67 729.50 51.20 o -4 -3 1 1574.09 1396.25 56.62 o -3 -3 1 3742.96 3582.73 113.62 o -2 -3 1 1799.85 1720.66 84.46 o -1 -3 1 6254.31 7253.67 142.99 o 0 -3 1 5810.97 6894.53 102.24 o 1 -3 1 1162.05 1338.86 57.23 o 2 -3 1 5986.21 6036.81 105.44 o 3 -3 1 3618.14 3531.59 90.16 o 4 -3 1 1182.01 1090.67 61.59 o 5 -3 1 223.51 297.76 66.53 o 6 -3 1 501.89 782.87 162.77 o 7 -3 1 165.16 195.39 73.29 o 8 -3 1 641.60 531.39 109.73 o 9 -3 1 247.97 318.16 90.25 o -10 -2 1 93.13 97.01 66.01 o -9 -2 1 300.33 273.88 84.79 o -8 -2 1 123.78 163.29 63.56 o -7 -2 1 637.89 616.20 73.55 o -6 -2 1 1409.62 1418.26 97.47 o -5 -2 1 1003.64 1018.68 61.08 o -4 -2 1 2580.52 2325.33 74.63 o -3 -2 1 2315.84 2013.37 60.41 o -2 -2 1 1188.03 1050.31 69.55 o -1 -2 1 6401.32 6913.77 110.70 o 0 -2 1 1444.55 1416.06 42.83 o 1 -2 1 301.63 350.41 51.80 o 2 -2 1 7421.39 7955.34 139.24 o 3 -2 1 1941.82 1915.10 61.73 o 4 -2 1 76.54 99.05 24.63 o 5 -2 1 768.12 856.99 58.62 o 6 -2 1 729.84 748.15 108.96 o 7 -2 1 109.33 69.16 74.82 o 8 -2 1 259.75 417.78 99.82 o 9 -2 1 149.88 266.98 85.44 o -10 -1 1 7.07 0.05 94.63 o -9 -1 1 64.85 84.66 67.30 o -8 -1 1 41.03 109.74 67.77 o -7 -1 1 2016.46 1956.57 117.66 o -6 -1 1 2122.17 2142.16 114.46 o -5 -1 1 559.31 540.74 50.97 o -4 -1 1 0.63 15.01 21.10 o -3 -1 1 2.34 20.22 22.11 o -2 -1 1 263.84 277.90 34.66 o -1 -1 1 6457.40 6294.95 68.60 o 0 -1 1 2439.47 2686.46 63.99 o 1 -1 1 2175.40 2298.59 94.10 o 2 -1 1 4483.63 4641.92 73.87 o 3 -1 1 724.43 798.08 44.92 o 4 -1 1 1034.85 999.13 59.12 o 5 -1 1 3609.92 3517.70 104.16 o 6 -1 1 696.06 774.71 86.41 o 7 -1 1 104.45 152.58 50.48 o 8 -1 1 109.17 185.05 110.08 o 9 -1 1 3.45 41.11 72.63 o 10 -1 1 24.36 94.44 68.46 o -9 0 1 37.16 58.90 51.43 o -8 0 1 9.06 78.13 46.94 o -7 0 1 1585.85 1458.74 115.33 o -6 0 1 1673.98 1747.60 107.31 o -5 0 1 6.26 38.42 30.15 o -4 0 1 62.11 92.69 30.37 o -3 0 1 688.86 761.07 57.35 o -2 0 1 326.61 278.43 49.22 o -1 0 1 25592.89 25213.71 233.36 o 0 0 1 19436.08 20709.42 70.20 o 1 0 1 847.55 1418.37 38.80 o 2 0 1 558.83 579.56 27.71 o 3 0 1 19.77 32.20 19.61 o 4 0 1 1274.54 1210.09 56.35 o 5 0 1 2907.07 2507.04 81.92 o 6 0 1 609.45 647.18 71.38 o 7 0 1 21.75 54.80 49.29 o 8 0 1 129.93 112.30 42.56 o 9 0 1 0.17 0.27 76.03 o 10 0 1 140.36 280.24 88.07 o -9 1 1 251.84 317.20 95.58 o -8 1 1 157.18 157.29 86.11 o -7 1 1 210.66 172.81 51.86 o -6 1 1 729.48 747.64 79.32 o -5 1 1 2.04 38.07 33.54 o -4 1 1 501.95 629.94 65.93 o -3 1 1 39.44 10.45 22.76 o -2 1 1 663.58 516.95 40.31 o -1 1 1 2089.16 1755.32 63.37 o 0 1 1 1743.76 2068.28 61.95 o 1 1 1 881.71 1076.30 38.36 o 2 1 1 6082.39 5837.42 69.16 o 3 1 1 974.02 863.12 44.14 o 4 1 1 1119.48 1103.53 58.22 o 5 1 1 3269.49 2976.80 86.73 o 6 1 1 110.50 119.99 37.39 o 7 1 1 49.75 74.17 37.39 o 8 1 1 81.36 88.32 41.14 o 9 1 1 66.22 147.82 57.29 o 10 1 1 58.89 167.09 118.08 o -9 2 1 341.78 355.33 95.69 o -8 2 1 241.57 153.92 68.18 o -7 2 1 288.72 276.62 142.45 o -6 2 1 382.93 448.32 65.20 o -5 2 1 0.23 11.91 33.35 o -4 2 1 2622.56 2699.87 108.56 o -3 2 1 2220.50 2220.94 93.46 o -2 2 1 137.25 155.13 26.29 o -1 2 1 755.46 772.63 40.38 o 0 2 1 450.98 720.17 45.86 o 1 2 1 2.26 37.58 25.48 o 2 2 1 1318.64 1417.09 44.31 o 3 2 1 3176.26 3243.12 73.67 o 4 2 1 470.72 456.45 60.77 o 5 2 1 2601.50 2817.87 83.59 o 6 2 1 96.20 110.76 27.95 o 7 2 1 575.13 546.25 65.22 o 8 2 1 174.88 264.06 69.16 o 9 2 1 217.71 203.41 67.41 o 10 2 1 100.94 115.18 67.73 o -8 3 1 163.22 187.97 80.04 o -7 3 1 19.21 4.72 54.05 o -6 3 1 0.32 99.37 61.50 o -5 3 1 276.26 204.57 62.89 o -4 3 1 2660.30 2435.04 107.30 o -3 3 1 1428.70 1417.97 59.41 o -2 3 1 514.45 611.47 74.37 o -1 3 1 1289.23 1633.26 62.28 o 0 3 1 551.94 759.42 46.34 o 1 3 1 990.62 1319.28 49.56 o 2 3 1 1326.65 1333.59 71.10 o 3 3 1 4408.31 4194.46 112.48 o 4 3 1 468.14 471.83 38.13 o 5 3 1 74.05 94.58 28.85 o 6 3 1 62.43 88.31 28.39 o 7 3 1 447.64 496.88 88.67 o 8 3 1 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