#------------------------------------------------------------------------------ #$Date: 2012-09-11 12:26:43 +0300 (Tue, 11 Sep 2012) $ #$Revision: 66590 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/43/2234303.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_2234303_Fobs loop_ _publ_author_name 'Ogweno, Aloice O.' 'Onani, Martin O.' _publ_section_title ; Tricarbonylchlorido(\h^5^-cyclopentadienyl)molybdenum(II) ; _journal_coeditor_code KP2389 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m364 _journal_volume 68 _journal_year 2012 _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 100.064 _cell_angle_gamma 90.000 _cell_length_a 6.4958 _cell_length_b 11.7671 _cell_length_c 12.5080 _exptl_crystal_F_000 544.00 _reflns_d_resolution_high 0.7473 _[local]_cod_data_source_file kp2389Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ao22 in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 178.35 _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 19855.20 20435.40 258.94 o 4 0 0 5913.79 5855.27 115.06 o 6 0 0 5182.01 5069.38 112.87 o 8 0 0 101.00 46.32 32.39 o 1 1 0 1876.42 1888.44 21.58 o 2 1 0 2699.17 2609.45 27.26 o 3 1 0 520.16 555.76 20.91 o 4 1 0 2377.50 2408.53 33.39 o 5 1 0 1586.77 1638.86 28.71 o 6 1 0 600.79 588.83 25.70 o 7 1 0 178.69 135.58 22.13 o 8 1 0 633.15 571.06 33.54 o 0 2 0 29067.88 30265.52 367.81 o 1 2 0 25.23 22.67 4.72 o 2 2 0 1300.56 1307.59 15.72 o 3 2 0 0.42 3.98 5.11 o 4 2 0 3634.84 3657.20 44.11 o 5 2 0 230.94 241.55 17.72 o 6 2 0 2667.71 2587.52 45.76 o 7 2 0 176.30 147.57 22.62 o 8 2 0 1.14 -15.17 15.52 o 1 3 0 15769.10 16575.57 151.46 o 2 3 0 15077.22 15631.47 124.69 o 3 3 0 65.91 78.33 6.01 o 4 3 0 3455.28 3530.66 40.82 o 5 3 0 4030.79 4007.63 57.31 o 6 3 0 111.62 121.85 16.61 o 7 3 0 1098.24 1090.33 37.40 o 8 3 0 554.40 548.10 29.78 o 0 4 0 2.11 2.41 4.21 o 1 4 0 868.76 853.59 12.61 o 2 4 0 28.27 27.90 4.74 o 3 4 0 3256.78 3259.11 33.63 o 4 4 0 1009.49 1002.32 16.43 o 5 4 0 194.84 190.27 14.29 o 6 4 0 504.20 514.46 24.80 o 7 4 0 1050.88 1029.46 36.24 o 8 4 0 24.52 9.09 16.34 o 1 5 0 6575.34 6512.24 55.58 o 2 5 0 1533.60 1536.41 16.84 o 3 5 0 159.44 173.53 7.90 o 4 5 0 602.89 593.98 17.11 o 5 5 0 1961.87 1955.99 33.34 o 6 5 0 16.64 13.84 13.50 o 7 5 0 676.28 690.47 31.82 o 8 5 0 294.09 325.14 30.49 o 0 6 0 60.24 64.33 6.13 o 1 6 0 2595.11 2569.88 22.33 o 2 6 0 16.59 25.53 4.75 o 3 6 0 8403.10 8660.95 76.24 o 4 6 0 2.31 8.90 6.84 o 5 6 0 140.43 127.78 10.96 o 6 6 0 94.61 108.63 14.61 o 7 6 0 963.99 955.90 59.12 o 1 7 0 2210.70 2131.37 21.33 o 2 7 0 92.23 101.32 7.23 o 3 7 0 435.40 447.76 13.31 o 4 7 0 218.06 221.58 11.82 o 5 7 0 2216.61 2158.00 41.84 o 6 7 0 8.81 1.74 12.48 o 7 7 0 310.60 315.77 28.80 o 0 8 0 1955.66 1858.79 37.01 o 1 8 0 2760.69 2736.09 42.43 o 2 8 0 234.60 246.96 18.43 o 3 8 0 4149.97 4204.42 58.66 o 4 8 0 173.58 181.13 13.34 o 5 8 0 56.86 64.12 13.86 o 6 8 0 325.89 343.49 23.34 o 7 8 0 633.62 654.96 39.71 o 1 9 0 1328.59 1333.99 24.21 o 2 9 0 291.46 324.74 15.39 o 3 9 0 2.33 11.07 9.06 o 4 9 0 261.08 264.29 15.61 o 5 9 0 908.88 840.14 26.75 o 6 9 0 63.93 35.55 14.54 o 7 9 0 63.46 76.14 23.39 o 0 10 0 1729.32 1698.43 37.13 o 1 10 0 2079.00 2044.62 35.65 o 2 10 0 26.54 33.60 9.40 o 3 10 0 3052.24 3054.01 42.34 o 4 10 0 424.30 435.44 23.79 o 5 10 0 91.30 103.12 15.57 o 6 10 0 212.01 235.75 20.90 o 1 11 0 104.53 102.19 16.49 o 2 11 0 1542.65 1611.85 34.03 o 3 11 0 16.60 5.83 10.51 o 4 11 0 826.35 894.73 26.29 o 5 11 0 122.93 179.41 18.64 o 6 11 0 196.23 259.59 45.98 o 0 12 0 963.45 941.38 73.77 o 1 12 0 131.36 123.27 13.52 o 2 12 0 63.25 79.73 13.33 o 3 12 0 270.28 257.05 18.23 o 4 12 0 526.40 588.36 25.22 o 5 12 0 9.95 12.50 15.19 o 1 13 0 26.21 35.94 16.22 o 2 13 0 2215.18 2219.44 43.53 o 3 13 0 52.49 76.76 15.01 o 4 13 0 801.62 746.06 32.10 o 0 14 0 746.06 785.51 47.69 o 1 14 0 56.97 63.58 13.01 o 2 14 0 120.38 148.41 16.78 o 3 14 0 231.57 246.50 22.33 o 1 15 0 58.01 105.50 20.75 o 2 15 0 809.83 735.79 26.88 o -7 0 1 2228.56 2111.46 70.21 o -5 0 1 467.37 457.93 23.01 o -3 0 1 15593.54 15141.76 173.13 o -1 0 1 17880.83 17790.49 271.92 o 1 0 1 5300.72 5457.59 63.57 o 3 0 1 28053.14 29394.25 372.58 o 5 0 1 1434.20 1477.87 38.36 o 7 0 1 739.59 678.15 46.58 o -8 1 1 161.15 156.85 31.26 o -7 1 1 109.95 120.58 18.11 o -6 1 1 198.96 221.07 20.01 o -5 1 1 2945.44 3086.95 42.76 o -4 1 1 707.33 680.11 14.74 o -3 1 1 1011.79 993.44 16.17 o -2 1 1 316.17 328.10 8.54 o -1 1 1 19875.33 20069.62 261.71 o 1 1 1 13880.95 14157.54 139.81 o 2 1 1 6.49 4.71 4.83 o 3 1 1 13.00 19.23 6.53 o 4 1 1 7.40 13.73 7.14 o 5 1 1 2245.61 2226.69 71.37 o 6 1 1 190.42 188.80 16.62 o 7 1 1 268.71 258.60 21.50 o 8 1 1 189.21 234.29 33.12 o -8 2 1 2.80 -17.22 17.22 o -7 2 1 1239.93 1243.01 44.33 o -6 2 1 121.82 125.67 14.54 o -5 2 1 234.95 233.66 15.18 o -4 2 1 1160.16 1181.95 19.74 o -3 2 1 11175.32 11141.76 92.63 o -2 2 1 2386.57 2507.35 25.23 o -1 2 1 9544.30 9679.26 83.12 o 0 2 1 4844.85 4736.36 45.38 o 1 2 1 1601.98 1591.15 20.73 o 2 2 1 649.78 659.12 10.32 o 3 2 1 14278.01 14277.09 133.73 o 4 2 1 239.23 220.42 12.74 o 5 2 1 366.64 424.23 18.29 o 6 2 1 192.58 216.48 19.81 o 7 2 1 1320.39 1269.64 36.69 o 8 2 1 3.16 -7.63 26.35 o -8 3 1 1027.79 1000.22 44.07 o -7 3 1 442.54 468.27 30.50 o -6 3 1 773.83 733.18 39.62 o -5 3 1 3106.51 3099.90 43.01 o -4 3 1 4382.88 4310.81 47.47 o -3 3 1 1352.81 1393.70 20.64 o -2 3 1 13415.85 13527.66 116.90 o -1 3 1 5038.72 5118.79 50.12 o 0 3 1 797.52 814.40 9.92 o 1 3 1 3147.90 3141.98 35.10 o 2 3 1 9727.72 9649.84 85.62 o 3 3 1 695.77 689.59 19.70 o 4 3 1 3833.56 3803.98 45.12 o 5 3 1 1226.41 1224.10 26.60 o 6 3 1 195.66 195.11 17.42 o 7 3 1 177.23 242.84 20.95 o 8 3 1 774.48 728.53 38.15 o -8 4 1 46.51 7.59 17.77 o -7 4 1 260.42 249.31 21.68 o -6 4 1 324.85 413.13 23.36 o -5 4 1 110.60 115.25 11.73 o -4 4 1 834.03 859.88 18.31 o -3 4 1 4228.31 4256.99 50.60 o -2 4 1 41.13 38.30 6.04 o -1 4 1 3561.61 3553.22 35.18 o 0 4 1 797.20 748.57 9.81 o 1 4 1 40.70 59.79 6.68 o 2 4 1 19.66 26.14 8.02 o 3 4 1 1440.33 1472.56 18.24 o 4 4 1 515.88 490.65 11.61 o 5 4 1 115.15 118.28 18.17 o 6 4 1 669.87 680.64 25.45 o 7 4 1 378.01 385.19 28.71 o 8 4 1 74.65 62.56 22.70 o -8 5 1 956.04 864.97 46.13 o -7 5 1 126.68 127.01 18.76 o -6 5 1 361.76 339.35 19.13 o -5 5 1 1337.74 1322.10 27.32 o -4 5 1 3018.57 2918.29 36.85 o -3 5 1 102.24 102.54 7.96 o -2 5 1 9989.41 9798.46 94.81 o -1 5 1 2006.04 1974.34 23.43 o 0 5 1 27.90 34.28 3.64 o 1 5 1 2073.71 2094.91 31.32 o 2 5 1 17363.83 17480.77 170.83 o 3 5 1 574.17 609.59 11.80 o 4 5 1 3719.23 3694.46 39.58 o 5 5 1 1368.14 1354.69 30.51 o 6 5 1 249.81 267.57 20.99 o 7 5 1 110.46 131.87 20.00 o 8 5 1 752.87 829.49 61.86 o -7 6 1 0.36 5.09 13.54 o -6 6 1 1495.93 1551.38 35.56 o -5 6 1 95.16 123.04 17.14 o -4 6 1 2495.65 2518.12 33.35 o -3 6 1 486.23 482.21 13.38 o -2 6 1 807.03 742.05 14.57 o -1 6 1 78.48 92.74 5.83 o 0 6 1 8032.20 7809.70 55.43 o 1 6 1 0.08 0.17 5.83 o 2 6 1 1344.72 1368.16 21.42 o 3 6 1 869.42 882.82 14.14 o 4 6 1 1603.60 1584.85 25.93 o 5 6 1 106.51 130.75 14.38 o 6 6 1 2225.57 2238.26 48.65 o 7 6 1 6.41 4.12 15.80 o -7 7 1 63.26 54.03 16.47 o -6 7 1 186.92 198.25 15.59 o -5 7 1 552.76 567.84 19.03 o -4 7 1 2204.14 2194.60 31.01 o -3 7 1 20.70 11.44 6.86 o -2 7 1 4216.38 4175.98 40.90 o -1 7 1 522.96 541.50 11.44 o 0 7 1 120.85 137.00 5.61 o 1 7 1 1686.22 1724.54 25.48 o 2 7 1 3813.48 3820.46 48.84 o 3 7 1 451.98 456.32 12.60 o 4 7 1 773.12 771.97 17.90 o 5 7 1 60.38 75.25 11.85 o 6 7 1 224.29 274.46 39.94 o 7 7 1 25.27 41.34 20.50 o -7 8 1 55.80 33.38 21.77 o -6 8 1 1370.82 1397.16 47.79 o -5 8 1 301.24 296.58 24.65 o -4 8 1 1376.67 1377.88 28.44 o -3 8 1 1468.95 1448.33 22.77 o -2 8 1 798.29 786.23 14.01 o -1 8 1 98.25 90.82 6.75 o 0 8 1 8799.66 8904.10 75.58 o 1 8 1 248.69 279.31 9.21 o 2 8 1 831.46 854.41 19.75 o 3 8 1 1427.95 1445.12 26.34 o 4 8 1 3369.24 3372.83 50.31 o 5 8 1 166.61 191.14 16.10 o 6 8 1 2257.38 2396.37 50.82 o 7 8 1 22.63 -2.33 21.76 o -7 9 1 31.87 5.28 20.01 o -6 9 1 252.32 273.73 35.76 o -5 9 1 351.38 374.65 21.56 o -4 9 1 467.27 470.91 18.95 o -3 9 1 37.72 58.77 10.79 o -2 9 1 1643.01 1619.22 23.76 o -1 9 1 1298.50 1299.45 20.88 o 0 9 1 33.32 34.40 6.37 o 1 9 1 740.83 761.18 17.46 o 2 9 1 1082.79 1100.94 21.71 o 3 9 1 111.89 110.60 11.08 o 4 9 1 469.36 493.74 19.14 o 5 9 1 631.79 589.35 25.20 o 6 9 1 84.71 56.27 18.07 o -6 10 1 894.17 814.20 29.69 o -5 10 1 1.48 -13.01 13.01 o -4 10 1 684.60 775.89 30.47 o -3 10 1 290.60 302.18 15.95 o -2 10 1 693.27 682.64 21.95 o -1 10 1 199.59 246.27 11.16 o 0 10 1 4496.45 4383.04 59.20 o 1 10 1 365.92 364.77 18.58 o 2 10 1 1385.09 1377.15 26.28 o 3 10 1 663.23 687.49 20.58 o 4 10 1 682.13 689.29 29.09 o 5 10 1 1.52 -3.05 14.96 o 6 10 1 798.00 779.23 34.39 o -6 11 1 142.37 97.61 18.44 o -5 11 1 1742.16 1709.28 52.35 o -4 11 1 15.07 23.97 11.75 o -3 11 1 44.47 67.66 11.99 o -2 11 1 203.01 215.42 15.55 o -1 11 1 2394.08 2433.54 33.99 o 0 11 1 143.94 121.13 12.50 o 1 11 1 1588.01 1620.45 32.87 o 2 11 1 757.00 738.88 23.08 o 3 11 1 101.97 107.26 12.64 o 4 11 1 50.70 51.84 12.25 o 5 11 1 1243.16 1229.12 35.90 o 6 11 1 106.75 102.40 34.02 o -5 12 1 0.79 13.53 20.82 o -4 12 1 143.24 164.34 17.44 o -3 12 1 776.19 768.46 29.38 o -2 12 1 30.20 28.10 11.79 o -1 12 1 678.34 692.23 21.10 o 0 12 1 152.53 139.18 15.46 o 1 12 1 201.17 197.63 15.20 o 2 12 1 278.43 253.31 17.20 o 3 12 1 767.51 708.29 25.28 o 4 12 1 21.37 20.07 13.52 o 5 12 1 6.43 5.88 15.11 o -4 13 1 0.16 4.99 14.89 o -3 13 1 145.21 136.64 18.53 o -2 13 1 164.98 194.41 18.17 o -1 13 1 1683.91 1594.46 43.57 o 0 13 1 11.66 9.88 8.91 o 1 13 1 2013.61 2050.66 40.50 o 2 13 1 34.22 48.20 13.62 o 3 13 1 73.28 68.31 14.77 o 4 13 1 0.18 -17.99 17.99 o -3 14 1 554.86 574.14 25.43 o -2 14 1 59.07 64.21 15.31 o -1 14 1 193.34 224.35 22.82 o 0 14 1 255.53 280.80 23.90 o 1 14 1 273.39 276.63 17.96 o 2 14 1 88.66 121.80 16.44 o 3 14 1 633.69 644.70 27.59 o -2 15 1 29.08 26.91 18.65 o -1 15 1 922.07 949.40 38.74 o 0 15 1 1.71 -6.59 16.82 o 1 15 1 1083.24 1061.99 36.71 o 2 15 1 81.61 87.31 15.80 o -8 0 2 37.96 33.14 24.85 o -6 0 2 3979.51 4012.80 124.16 o -4 0 2 7782.42 7737.69 96.76 o -2 0 2 414.69 409.96 22.66 o 0 0 2 31810.43 32318.94 355.38 o 2 0 2 8893.15 8582.67 117.39 o 4 0 2 1752.33 1743.54 45.19 o 6 0 2 3686.03 3490.95 74.92 o 8 0 2 72.19 39.58 50.05 o -8 1 2 600.31 551.47 34.93 o -7 1 2 39.39 22.65 15.28 o -6 1 2 1267.45 1273.54 31.59 o -5 1 2 326.96 334.95 14.75 o -4 1 2 342.81 355.35 12.11 o -3 1 2 9.01 11.04 6.96 o -2 1 2 1551.19 1418.89 18.69 o -1 1 2 1468.58 1436.89 21.65 o 0 1 2 236.21 235.88 6.64 o 1 1 2 753.56 764.24 11.79 o 2 1 2 9157.40 9060.70 87.44 o 3 1 2 127.72 125.72 7.15 o 4 1 2 2122.42 2150.19 30.60 o 5 1 2 624.46 630.33 18.73 o 6 1 2 331.74 330.67 20.77 o 7 1 2 129.93 109.81 24.00 o 8 1 2 725.86 794.87 61.13 o -8 2 2 0.82 1.85 18.35 o -7 2 2 274.03 275.18 27.46 o -6 2 2 2580.50 2654.70 72.19 o -5 2 2 0.18 -6.94 6.94 o -4 2 2 4454.08 4497.38 62.32 o -3 2 2 665.72 659.70 13.09 o -2 2 2 4165.30 4258.28 44.92 o -1 2 2 3619.04 3728.83 37.77 o 0 2 2 18610.83 18673.50 184.03 o 1 2 2 542.98 558.78 15.93 o 2 2 2 1025.73 1021.11 13.55 o 3 2 2 1.15 -2.86 6.11 o 4 2 2 2324.58 2292.25 32.10 o 5 2 2 249.55 227.29 13.24 o 6 2 2 2754.26 2760.75 59.72 o 7 2 2 15.78 4.16 21.30 o 8 2 2 9.11 10.27 31.65 o -8 3 2 612.49 622.53 37.17 o -7 3 2 651.42 608.20 28.91 o -6 3 2 181.90 185.52 17.57 o -5 3 2 4663.88 4725.22 62.54 o -4 3 2 1151.16 1198.81 19.18 o -3 3 2 2119.91 2173.14 25.33 o -2 3 2 11054.16 10943.17 102.77 o -1 3 2 9774.06 9809.83 78.80 o 0 3 2 8503.67 8562.21 89.68 o 1 3 2 12936.29 12967.62 134.52 o 2 3 2 2622.36 2586.48 35.21 o 3 3 2 747.39 787.70 16.20 o 4 3 2 1029.14 1069.91 23.56 o 5 3 2 2185.42 2237.89 43.52 o 6 3 2 355.05 353.25 25.02 o 7 3 2 532.91 594.98 38.98 o 8 3 2 518.15 524.14 49.67 o -8 4 2 52.60 64.09 21.06 o -7 4 2 665.34 563.14 39.05 o -6 4 2 680.09 654.93 27.65 o -5 4 2 24.68 29.29 9.00 o -4 4 2 1698.12 1748.80 26.61 o -3 4 2 374.18 324.88 12.13 o -2 4 2 583.35 602.33 11.81 o -1 4 2 37.17 65.49 4.95 o 0 4 2 2123.43 2015.42 27.78 o 1 4 2 1918.68 1965.28 29.02 o 2 4 2 94.48 100.68 10.15 o 3 4 2 2341.86 2287.79 27.31 o 4 4 2 326.16 370.13 13.70 o 5 4 2 0.89 -8.43 12.38 o 6 4 2 423.57 416.53 38.71 o 7 4 2 453.25 520.94 37.05 o 8 4 2 4.08 17.36 23.42 o -8 5 2 430.26 412.83 31.35 o -7 5 2 699.48 706.85 31.19 o -6 5 2 124.01 130.12 22.01 o -5 5 2 3781.62 3773.85 52.94 o -4 5 2 1118.45 1131.49 34.41 o -3 5 2 1115.73 1118.64 21.07 o -2 5 2 4704.58 4627.18 46.99 o -1 5 2 11848.12 11780.26 94.72 o 0 5 2 66.22 77.28 7.53 o 1 5 2 11652.09 11383.80 137.18 o 2 5 2 2982.11 2996.59 42.69 o 3 5 2 262.24 267.48 9.00 o 4 5 2 788.39 813.51 18.70 o 5 5 2 4014.58 4051.04 89.64 o 6 5 2 178.02 176.83 19.28 o 7 5 2 622.10 624.04 39.73 o -8 6 2 18.56 -1.52 15.04 o -7 6 2 1305.12 1232.19 39.01 o -6 6 2 12.78 -4.17 10.43 o -5 6 2 147.02 151.90 12.77 o -4 6 2 11.34 7.48 7.78 o -3 6 2 7872.98 7793.68 75.75 o -2 6 2 891.87 886.10 16.43 o -1 6 2 3130.80 3061.64 32.60 o 0 6 2 873.71 900.81 20.79 o 1 6 2 1957.78 1965.35 30.95 o 2 6 2 132.38 138.41 10.79 o 3 6 2 4580.87 4723.46 57.70 o 4 6 2 31.25 41.57 8.64 o 5 6 2 173.07 190.66 15.22 o 6 6 2 142.75 124.56 20.26 o 7 6 2 649.18 666.57 59.02 o -7 7 2 81.15 76.80 17.48 o -6 7 2 79.80 98.19 13.53 o -5 7 2 1185.13 1155.74 26.47 o -4 7 2 119.50 127.70 19.87 o -3 7 2 143.05 148.66 11.65 o -2 7 2 961.61 1014.11 18.45 o -1 7 2 4232.92 4251.77 40.91 o 0 7 2 2.96 2.69 4.46 o 1 7 2 4919.71 4907.88 56.10 o 2 7 2 19.80 26.24 7.82 o 3 7 2 168.52 160.81 11.83 o 4 7 2 290.06 330.57 13.69 o 5 7 2 3023.98 3027.34 57.94 o 6 7 2 37.62 21.71 17.07 o 7 7 2 452.19 438.38 51.36 o -7 8 2 909.58 911.10 65.40 o -6 8 2 210.24 209.18 15.70 o -5 8 2 299.72 296.79 15.78 o -4 8 2 244.81 226.46 13.40 o -3 8 2 7114.71 6947.25 70.82 o -2 8 2 617.67 597.82 15.94 o -1 8 2 3014.83 3037.86 37.57 o 0 8 2 1647.20 1648.27 26.18 o 1 8 2 3430.66 3422.52 43.39 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