#------------------------------------------------------------------------------ #$Date: 2012-09-11 12:26:43 +0300 (Tue, 11 Sep 2012) $ #$Revision: 66590 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/84/2018423.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_2018423_Fobs loop_ _publ_author_name 'Romanov, Alexander S.' 'Angles, Gary F.' 'Antipin, Mikhail Yu.' 'Timofeeva, Tatiana V.' _publ_section_title ; Tricarbonyl(\h^5^-formylcyclopentadienyl)manganese(I) and tricarbonyl(\h^5^-formylcyclopentadienyl)rhenium(I) containing short \p(CO)···\p(CO) and \p(CO)···\p interactions ; _journal_coeditor_code SF3162 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m69 _journal_page_last m72 _journal_volume 68 _journal_year 2012 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 127.860 _cell_angle_gamma 90.000 _cell_length_a 8.0768 _cell_length_b 11.5037 _cell_length_c 12.3457 _exptl_crystal_F_000 664.00 _reflns_d_resolution_high 0.7570 _[local]_cod_data_source_file sf3162IIsup3.hkl _[local]_cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' a R = New: P21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 314.65 _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+1/2, -z+1/2' '-x, -y, -z' 'x, -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 1 0 0 73257.45 64728.66 6278.59 o 2 0 0 7145.66 6797.13 197.18 o 3 0 0 65813.51 62942.03 2505.87 o 4 0 0 49509.24 48500.26 1262.75 o 5 0 0 24344.75 23533.08 646.43 o 6 0 0 23658.92 22721.27 637.61 o 7 0 0 17996.53 17250.69 512.39 o 8 0 0 12460.54 12148.73 390.57 o 1 1 0 260.45 293.86 12.32 o 2 1 0 4380.22 4576.88 79.52 o 3 1 0 2264.52 2448.57 56.36 o 4 1 0 138.53 157.39 20.84 o 5 1 0 7.50 20.06 14.81 o 6 1 0 886.06 911.51 54.28 o 7 1 0 425.99 473.29 53.14 o 8 1 0 197.77 166.88 34.38 o 0 2 0 86735.55 81218.90 2034.71 o 1 2 0 57095.88 53174.19 1207.57 o 2 2 0 56956.11 55987.18 973.96 o 3 2 0 49610.65 48424.80 1024.08 o 4 2 0 24898.56 23783.02 410.02 o 5 2 0 25980.91 25526.76 494.09 o 6 2 0 21817.71 21719.21 434.29 o 7 2 0 10242.68 10039.94 232.08 o 8 2 0 10010.36 9559.05 231.05 o 1 3 0 428.86 470.00 14.62 o 2 3 0 484.89 520.86 25.23 o 3 3 0 23.22 50.85 9.04 o 4 3 0 1067.95 1096.22 44.55 o 5 3 0 1025.90 1032.51 49.94 o 6 3 0 181.07 145.22 26.57 o 7 3 0 14.34 21.38 19.13 o 8 3 0 106.82 64.43 27.28 o 0 4 0 34449.87 34249.14 735.95 o 1 4 0 23123.17 22911.97 351.22 o 2 4 0 22750.15 23089.16 358.59 o 3 4 0 31056.41 30711.67 476.71 o 4 4 0 21840.06 21879.39 350.86 o 5 4 0 12913.33 12707.74 239.09 o 6 4 0 8098.93 8065.86 190.09 o 7 4 0 5924.42 5930.28 156.90 o 8 4 0 6529.94 6378.70 172.05 o 1 5 0 28.67 27.75 9.93 o 2 5 0 52.80 63.66 15.91 o 3 5 0 6.29 7.49 8.48 o 4 5 0 79.39 87.68 12.93 o 5 5 0 156.53 159.06 21.38 o 6 5 0 211.19 223.91 52.39 o 7 5 0 151.11 77.09 26.38 o 0 6 0 10881.59 10888.11 291.69 o 1 6 0 7359.58 7292.06 124.21 o 2 6 0 4167.88 4115.54 78.63 o 3 6 0 4378.69 4347.54 85.14 o 4 6 0 5353.45 5507.80 106.48 o 5 6 0 5151.99 5271.60 117.76 o 6 6 0 3284.03 3214.71 118.52 o 7 6 0 1803.15 1856.60 83.84 o 1 7 0 178.56 173.09 14.72 o 2 7 0 444.59 481.57 24.07 o 3 7 0 93.91 105.35 20.40 o 4 7 0 523.45 541.67 29.68 o 5 7 0 8.31 24.68 16.34 o 6 7 0 214.66 228.13 33.71 o 7 7 0 122.23 92.04 29.70 o 0 8 0 2.04 17.00 23.73 o 1 8 0 45.26 67.19 11.96 o 2 8 0 43.57 121.24 28.80 o 3 8 0 18.02 43.60 16.46 o 4 8 0 1.52 4.13 12.86 o 5 8 0 192.06 234.16 34.39 o 6 8 0 206.59 207.38 49.52 o 7 8 0 5.19 -12.97 24.49 o 1 9 0 168.28 179.89 28.79 o 2 9 0 0.25 10.37 11.33 o 3 9 0 756.44 785.59 35.55 o 4 9 0 14.17 22.98 16.59 o 5 9 0 521.44 490.87 35.66 o 6 9 0 67.70 56.60 25.80 o 0 10 0 5327.41 5458.69 194.65 o 1 10 0 3346.93 3479.71 75.98 o 2 10 0 1742.66 1761.89 50.68 o 3 10 0 1878.12 1853.56 52.85 o 4 10 0 2223.17 2165.31 79.33 o 5 10 0 1714.61 1757.85 63.84 o 6 10 0 1248.03 1217.43 86.77 o 1 11 0 191.24 221.20 21.65 o 2 11 0 3.35 8.21 18.63 o 3 11 0 34.82 84.26 38.01 o 4 11 0 64.44 39.16 22.03 o 5 11 0 36.56 87.83 29.71 o 0 12 0 8764.61 9168.84 360.92 o 1 12 0 6902.03 6857.90 153.82 o 2 12 0 6142.38 6079.21 142.02 o 3 12 0 7072.72 7301.18 180.54 o 4 12 0 5887.88 5976.06 145.20 o 5 12 0 4570.73 4763.13 140.46 o 1 13 0 157.97 184.87 32.98 o 2 13 0 27.71 28.95 27.48 o 3 13 0 137.23 116.78 28.15 o 4 13 0 86.83 86.84 26.69 o 0 14 0 7826.73 7516.38 298.31 o 1 14 0 7657.20 7535.39 211.55 o 2 14 0 9215.98 9025.05 242.56 o 3 14 0 9905.17 9904.18 262.10 o 1 15 0 1.07 51.54 58.74 o -8 1 1 425.51 360.67 40.58 o -7 1 1 355.45 378.76 37.64 o -6 1 1 1056.46 1172.10 104.60 o -5 1 1 1714.30 1788.69 50.70 o -4 1 1 376.66 405.79 19.41 o -3 1 1 179.61 205.72 13.88 o -2 1 1 1953.28 2052.93 50.32 o -1 1 1 1293.99 1403.93 29.72 o 0 1 1 1427.99 1446.76 34.46 o 1 1 1 3922.65 4035.25 94.63 o 2 1 1 1689.06 1809.23 42.30 o 3 1 1 380.21 394.79 27.24 o 4 1 1 383.30 358.17 29.30 o 5 1 1 463.92 399.33 46.49 o 6 1 1 390.94 423.08 48.99 o 7 1 1 144.22 164.00 51.23 o -8 2 1 113.43 150.23 31.71 o -7 2 1 1060.05 1034.70 61.43 o -6 2 1 1435.37 1374.45 58.90 o -5 2 1 1611.49 1604.77 48.25 o -4 2 1 6305.55 6290.23 112.95 o -3 2 1 4180.99 4306.06 79.24 o -2 2 1 447.25 454.17 17.21 o -1 2 1 4273.28 4552.58 78.52 o 0 2 1 4734.30 4976.31 93.46 o 1 2 1 2068.92 2127.73 58.76 o 2 2 1 5604.82 5848.04 101.26 o 3 2 1 5663.69 5650.08 112.75 o 4 2 1 3027.98 2945.91 69.64 o 5 2 1 1774.85 1759.52 66.77 o 6 2 1 1488.09 1413.77 65.49 o 7 2 1 1748.74 1658.99 78.03 o -8 3 1 2869.35 2630.33 97.88 o -7 3 1 4049.01 3926.11 114.60 o -6 3 1 5406.23 5020.89 130.40 o -5 3 1 7268.09 7285.13 144.08 o -4 3 1 7684.09 7632.44 133.79 o -3 3 1 5742.18 5670.39 100.07 o -2 3 1 6193.92 6359.02 118.19 o -1 3 1 8324.30 8521.92 135.02 o 0 3 1 16377.33 16696.81 278.53 o 1 3 1 17805.37 18244.61 282.09 o 2 3 1 5331.64 5280.52 107.38 o 3 3 1 5560.01 5524.77 100.77 o 4 3 1 7194.14 7055.45 141.38 o 5 3 1 2346.35 2225.30 75.80 o 6 3 1 1297.49 1236.15 66.99 o 7 3 1 1676.40 1685.20 125.63 o -8 4 1 842.59 860.67 95.16 o -7 4 1 2924.74 2953.81 97.95 o -6 4 1 5755.65 5524.42 139.76 o -5 4 1 5527.88 5625.74 107.61 o -4 4 1 5614.44 5487.03 102.45 o -3 4 1 7690.23 7788.56 133.18 o -2 4 1 20922.64 20958.48 324.44 o -1 4 1 17505.56 17466.43 277.62 o 0 4 1 2053.22 2135.54 43.44 o 1 4 1 8815.59 8778.01 142.89 o 2 4 1 21422.16 21630.53 338.76 o 3 4 1 10963.81 10909.22 234.45 o 4 4 1 7859.61 7865.84 141.69 o 5 4 1 7947.93 7755.63 180.89 o 6 4 1 5017.24 5136.56 139.18 o 7 4 1 3845.65 3724.68 181.87 o -8 5 1 6531.22 6320.93 175.28 o -7 5 1 6442.51 6269.87 221.49 o -6 5 1 7598.38 7582.58 246.92 o -5 5 1 15890.62 15599.45 261.04 o -4 5 1 14694.54 14398.38 238.13 o -3 5 1 9173.38 8826.87 150.27 o -2 5 1 26751.67 26674.55 445.10 o -1 5 1 25328.15 25891.89 428.47 o 0 5 1 7702.73 7339.47 134.17 o 1 5 1 19295.29 19121.56 298.92 o 2 5 1 20529.55 21050.26 332.53 o 3 5 1 11254.07 11365.52 191.45 o 4 5 1 9737.99 9858.54 177.56 o 5 5 1 5573.82 5663.64 143.08 o 6 5 1 3439.92 3545.38 108.67 o 7 5 1 3200.51 3072.45 180.55 o -8 6 1 2258.48 2090.71 89.20 o -7 6 1 5063.63 4997.08 138.96 o -6 6 1 6421.96 6572.53 160.58 o -5 6 1 6094.21 6231.91 120.41 o -4 6 1 9890.94 9670.95 168.21 o -3 6 1 13247.97 13504.70 221.87 o -2 6 1 14191.81 14286.21 230.33 o -1 6 1 18488.08 17706.81 279.05 o 0 6 1 22312.57 21800.82 345.40 o 1 6 1 17855.24 17736.60 281.34 o 2 6 1 10243.14 9948.78 168.24 o 3 6 1 13782.72 13961.56 231.95 o 4 6 1 18500.10 18839.40 309.96 o 5 6 1 8982.73 8805.29 201.75 o 6 6 1 5464.13 5293.53 143.24 o 7 6 1 7824.18 7688.71 247.71 o -7 7 1 9428.72 9335.04 220.95 o -6 7 1 9034.66 9182.19 187.66 o -5 7 1 13976.29 13865.72 237.68 o -4 7 1 15006.65 15194.94 253.15 o -3 7 1 16143.05 15792.15 258.46 o -2 7 1 30036.54 29838.57 464.80 o -1 7 1 19588.14 19523.89 331.28 o 0 7 1 11899.17 11347.36 187.56 o 1 7 1 26419.31 26070.39 438.33 o 2 7 1 16297.06 16724.41 271.97 o 3 7 1 7107.08 7138.00 131.16 o 4 7 1 12920.53 13008.90 224.18 o 5 7 1 9681.05 9740.29 196.53 o 6 7 1 3354.14 3160.23 104.08 o 7 7 1 3612.65 3662.29 121.39 o -7 8 1 3042.46 2962.12 106.54 o -6 8 1 7046.95 7142.72 154.36 o -5 8 1 8496.88 8745.05 161.85 o -4 8 1 5941.42 6152.87 118.23 o -3 8 1 9331.82 9420.16 165.14 o -2 8 1 18911.38 18693.94 302.01 o -1 8 1 16371.67 15857.60 274.95 o 0 8 1 11784.45 11693.08 195.43 o 1 8 1 18430.70 18439.37 297.88 o 2 8 1 17955.93 17768.33 289.82 o 3 8 1 11535.68 11530.48 199.40 o 4 8 1 10506.32 10613.31 189.79 o 5 8 1 7859.85 7951.18 169.01 o 6 8 1 7161.36 6997.36 178.34 o -7 9 1 7242.10 7508.62 232.94 o -6 9 1 6230.00 6425.98 144.15 o -5 9 1 11945.35 11706.76 208.07 o -4 9 1 15362.79 15708.97 301.55 o -3 9 1 10321.78 10084.31 177.31 o -2 9 1 14865.12 14721.76 244.60 o -1 9 1 19842.36 19555.39 335.89 o 0 9 1 14863.77 14417.02 254.03 o 1 9 1 12785.10 12923.47 218.62 o 2 9 1 10235.92 10304.46 180.88 o 3 9 1 8493.20 8353.20 154.16 o 4 9 1 8193.68 8263.44 156.32 o 5 9 1 5288.60 5355.16 126.30 o 6 9 1 4335.61 4303.50 203.99 o -6 10 1 2500.21 2687.14 108.73 o -5 10 1 4730.73 4791.09 119.98 o -4 10 1 6462.18 6335.07 142.21 o -3 10 1 6177.25 6170.98 120.15 o -2 10 1 8469.14 8364.20 151.68 o -1 10 1 11692.63 11667.89 200.36 o 0 10 1 9830.81 9776.73 172.18 o 1 10 1 8708.13 8944.13 161.04 o 2 10 1 10619.32 10579.72 187.54 o 3 10 1 10214.06 10299.09 186.11 o 4 10 1 6357.23 6325.05 128.57 o 5 10 1 4082.51 4326.26 110.74 o -6 11 1 4259.39 4585.03 137.70 o -5 11 1 4660.91 4668.50 120.95 o -4 11 1 7419.76 7428.03 166.89 o -3 11 1 9538.92 9519.66 200.12 o -2 11 1 8825.09 8917.14 187.84 o -1 11 1 6455.28 6403.20 168.51 o 0 11 1 6391.23 6388.34 123.26 o 1 11 1 8383.15 8370.76 154.77 o 2 11 1 6957.96 7018.97 136.08 o 3 11 1 4206.27 4223.38 95.01 o 4 11 1 3183.34 3337.60 90.72 o 5 11 1 3081.32 3432.70 114.91 o -5 12 1 1480.95 1597.98 73.88 o -4 12 1 1987.25 1980.96 74.90 o -3 12 1 3563.53 3664.77 100.27 o -2 12 1 4457.37 4330.55 110.57 o -1 12 1 3894.41 3774.00 99.56 o 0 12 1 4343.46 4299.15 109.78 o 1 12 1 4891.93 5029.84 122.99 o 2 12 1 3739.57 3803.56 88.69 o 3 12 1 3087.25 3154.82 92.57 o 4 12 1 3323.59 3333.67 98.32 o -4 13 1 1915.73 2005.35 91.46 o -3 13 1 3480.48 3393.23 106.04 o -2 13 1 3471.94 3454.31 97.99 o -1 13 1 2246.77 2232.65 79.56 o 0 13 1 1794.15 1721.68 81.75 o 1 13 1 2279.00 2163.53 95.47 o 2 13 1 2407.09 2270.88 99.25 o 3 13 1 1723.97 1620.43 88.00 o -3 14 1 412.06 461.54 69.56 o -2 14 1 892.29 973.72 122.53 o -1 14 1 1164.80 1210.06 122.31 o 0 14 1 1179.97 1122.70 95.08 o 1 14 1 758.75 691.09 73.33 o 2 14 1 587.95 708.03 64.49 o -1 15 1 428.11 435.31 67.13 o 0 15 1 270.89 266.36 56.68 o -9 0 2 1558.82 1553.65 118.63 o -8 0 2 356.19 342.92 59.31 o -7 0 2 117.21 135.57 37.85 o -6 0 2 2007.07 1910.04 97.19 o -5 0 2 2246.77 2282.68 75.78 o -4 0 2 2534.18 2493.03 133.64 o -3 0 2 1792.18 2067.65 61.32 o -2 0 2 675.62 762.59 27.98 o -1 0 2 1472.62 1654.37 42.43 o 0 0 2 800.34 802.93 27.12 o 1 0 2 8204.39 8593.75 198.84 o 2 0 2 625.76 531.72 43.15 o 3 0 2 5058.93 5149.21 171.99 o 4 0 2 288.49 363.04 44.80 o 5 0 2 1095.85 1049.27 81.90 o 6 0 2 14.17 11.38 29.82 o 7 0 2 32.42 58.02 37.63 o -9 1 2 12599.19 11958.02 275.52 o -8 1 2 13416.72 12923.79 285.45 o -7 1 2 15779.34 15271.08 320.30 o -6 1 2 26846.76 25959.08 502.88 o -5 1 2 33707.18 32684.94 515.17 o -4 1 2 41133.94 40782.49 663.73 o -3 1 2 69482.87 66475.45 1637.30 o -2 1 2 83894.55 77785.03 2279.95 o -1 1 2 99001.59 89065.88 1573.80 o 0 1 2 58582.56 57386.50 999.97 o 1 1 2 31908.55 29564.54 1052.94 o 2 1 2 61131.15 56694.57 1008.67 o 3 1 2 46288.15 42925.50 790.05 o 4 1 2 21519.59 20487.88 413.31 o 5 1 2 26899.43 25874.80 507.84 o 6 1 2 21502.78 20292.70 416.71 o 7 1 2 8625.27 8872.44 266.81 o -9 2 2 746.45 724.23 59.09 o -8 2 2 336.53 299.14 67.82 o -7 2 2 560.81 554.17 43.30 o -6 2 2 1766.06 1748.54 65.61 o -5 2 2 759.79 821.49 31.01 o -4 2 2 1534.00 1563.50 40.28 o -3 2 2 1167.34 1271.32 32.03 o -2 2 2 1046.90 1207.02 27.08 o -1 2 2 1974.96 2221.02 54.46 o 0 2 2 5430.41 5607.89 173.63 o 1 2 2 2616.94 2971.79 70.95 o 2 2 2 425.83 523.04 21.80 o 3 2 2 1008.33 1130.56 39.27 o 4 2 2 1.67 12.59 14.83 o 5 2 2 165.65 146.96 26.56 o 6 2 2 38.06 52.53 23.19 o 7 2 2 79.81 62.28 28.16 o -8 3 2 8551.68 8352.41 203.69 o -7 3 2 12502.73 12009.38 262.18 o -6 3 2 18399.11 18182.57 327.84 o -5 3 2 24341.60 23980.78 381.87 o -4 3 2 37286.09 35981.77 556.07 o -3 3 2 39968.04 39207.88 716.39 o -2 3 2 19381.56 19458.17 321.99 o -1 3 2 38452.54 40373.95 754.96 o 0 3 2 83771.81 79196.36 1274.64 o 1 3 2 45164.74 43695.84 748.61 o 2 3 2 23572.19 23075.39 539.52 o 3 3 2 24579.61 24321.46 387.48 o 4 3 2 19744.53 18828.73 375.11 o 5 3 2 15545.13 15019.55 397.58 o 6 3 2 11595.92 10966.59 249.96 o 7 3 2 8557.65 8496.42 212.56 o -8 4 2 86.98 62.41 26.68 o -7 4 2 452.99 426.47 40.68 o -6 4 2 1976.26 1741.69 62.69 o -5 4 2 291.35 305.03 21.33 o -4 4 2 261.58 344.74 29.65 o -3 4 2 43.05 60.62 9.12 o -2 4 2 1702.85 1774.06 44.28 o -1 4 2 2796.07 2858.09 63.58 o 0 4 2 181.63 217.33 12.15 o 1 4 2 102.50 142.24 11.96 o 2 4 2 1.57 17.57 8.26 o 3 4 2 158.50 160.08 15.02 o 4 4 2 23.38 30.98 16.25 o 5 4 2 132.63 156.98 27.49 o 6 4 2 30.51 73.24 25.39 o 7 4 2 273.94 355.02 55.84 o -8 5 2 4197.90 4108.23 125.89 o -7 5 2 4443.29 4466.58 124.82 o -6 5 2 8906.28 8946.45 178.46 o -5 5 2 11828.20 11980.50 204.55 o -4 5 2 8541.14 8461.71 147.56 o -3 5 2 10438.92 10475.89 174.23 o -2 5 2 17264.80 17685.54 297.32 o -1 5 2 15389.98 15228.95 240.57 o 0 5 2 14629.83 14341.62 228.34 o 1 5 2 20050.67 20099.60 316.55 o 2 5 2 16280.77 16577.32 268.60 o 3 5 2 8007.61 8164.31 146.44 o 4 5 2 6706.29 6791.68 142.56 o 5 5 2 7719.13 7686.97 248.34 o 6 5 2 4704.53 4705.19 134.54 o 7 5 2 2528.97 2454.39 98.13 o -8 6 2 377.77 417.52 54.15 o -7 6 2 8.75 31.84 27.79 o -6 6 2 17.86 33.62 16.22 o -5 6 2 178.32 166.90 19.59 o -4 6 2 295.86 297.65 21.73 o -3 6 2 1.96 19.76 10.23 o -2 6 2 8.32 19.96 7.32 o -1 6 2 786.15 801.52 29.31 o 0 6 2 162.77 178.93 17.61 o 1 6 2 188.35 188.90 15.10 o 2 6 2 18.66 26.50 10.47 o 3 6 2 287.06 290.25 22.31 o 4 6 2 38.77 29.66 15.28 o 5 6 2 344.57 342.89 36.85 o 6 6 2 50.88 67.14 26.28 o -8 7 2 860.30 866.80 61.35 o -7 7 2 1100.50 1133.79 64.69 o -6 7 2 498.11 517.37 34.75 o -5 7 2 531.92 596.78 31.82 o -4 7 2 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