#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/83/2208328.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_2208328_Fobs loop_ _publ_author_name 'Haghiri, Alireza' 'Lerner, Hans-Wolfram' 'Bolte, Michael' _publ_section_title ; Redetermination of di-\m-bromo-bis[tetracarbonylmanganese(I)] at low temperature ; _journal_coeditor_code HB2008 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first i72 _journal_page_last i73 _journal_volume 62 _journal_year 2006 _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 109.148 _cell_angle_gamma 90.000 _cell_length_a 9.4545 _cell_length_b 11.5713 _cell_length_c 12.6818 _exptl_crystal_F_000 928.00 _reflns_d_resolution_high 0.7166 _[local]_cod_data_source_file hb2008Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' wa251 in P21/c (Nr. 14)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 382.81 _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 2 0 0 21.29 56.35 116.88 o 3 0 0 126.76 49.25 82.15 o 4 0 0 69441.80 60778.47 301.66 o 5 0 0 146541.81 130329.77 1552.54 o 6 0 0 8158.43 8349.78 80.85 o 7 0 0 39.97 117.18 47.28 o 8 0 0 730.67 795.52 61.12 o 9 0 0 37167.84 39488.52 1892.18 o 10 0 0 11636.55 13343.81 282.81 o 11 0 0 608.79 702.70 27.72 o 12 0 0 27.34 46.38 22.29 o 2 1 0 1236.44 1274.57 62.70 o 3 1 0 57.45 74.61 46.10 o 4 1 0 5383.20 4728.64 394.54 o 5 1 0 1997.36 1822.09 130.44 o 6 1 0 4020.60 3864.91 259.15 o 7 1 0 500.65 557.83 25.59 o 8 1 0 176.83 216.45 23.55 o 9 1 0 842.84 982.12 26.80 o 10 1 0 1065.68 1171.04 35.17 o 11 1 0 833.70 986.58 18.01 o 12 1 0 79.93 89.17 13.49 o 1 2 0 38.16 23.79 37.75 o 2 2 0 15.75 35.08 36.35 o 3 2 0 29.57 145.10 81.75 o 4 2 0 1.99 26.95 31.77 o 5 2 0 13.29 49.93 31.00 o 6 2 0 22.95 59.32 24.69 o 7 2 0 130.50 142.62 28.86 o 8 2 0 8.56 45.05 22.44 o 9 2 0 0.27 -1.53 20.38 o 10 2 0 22.82 48.52 17.57 o 11 2 0 206.87 226.67 16.98 o 12 2 0 41.55 54.78 14.31 o 1 3 0 403.83 396.40 25.47 o 2 3 0 33338.89 33227.07 630.83 o 3 3 0 8438.94 8225.57 170.35 o 4 3 0 835.74 775.28 28.47 o 5 3 0 5.22 35.17 25.53 o 6 3 0 2184.82 1913.01 46.96 o 7 3 0 12091.06 10283.23 716.25 o 8 3 0 1426.71 1382.06 74.24 o 9 3 0 298.78 296.77 23.95 o 10 3 0 5.03 12.11 17.26 o 11 3 0 1796.63 1871.76 61.80 o 12 3 0 1691.75 1709.03 60.37 o 0 4 0 85471.91 76133.30 3409.02 o 1 4 0 8155.74 8484.53 77.89 o 2 4 0 3489.53 3659.85 51.68 o 3 4 0 10127.49 9947.34 309.82 o 4 4 0 12912.03 12185.35 591.36 o 5 4 0 12716.46 11992.91 461.49 o 6 4 0 6836.56 6470.89 164.92 o 7 4 0 172.80 195.05 23.71 o 8 4 0 5045.39 4590.46 213.30 o 9 4 0 6183.42 5500.35 282.30 o 10 4 0 755.47 717.84 41.61 o 11 4 0 955.45 1037.36 50.51 o 12 4 0 725.29 723.47 65.36 o 1 5 0 1716.64 1747.08 39.12 o 2 5 0 22145.39 22066.25 422.72 o 3 5 0 18352.06 17299.99 597.59 o 4 5 0 340.19 368.47 22.45 o 5 5 0 3.97 13.07 21.77 o 6 5 0 4531.76 4083.66 136.88 o 7 5 0 7838.71 7252.45 162.27 o 8 5 0 2840.56 2742.88 83.13 o 9 5 0 112.07 116.79 20.46 o 10 5 0 11.30 15.11 15.65 o 11 5 0 1870.25 1851.74 88.26 o 0 6 0 6.74 22.80 26.18 o 1 6 0 5.53 28.35 16.89 o 2 6 0 73.32 103.36 17.55 o 3 6 0 28.33 43.37 19.32 o 4 6 0 50.93 80.79 19.95 o 5 6 0 50.48 61.95 18.55 o 6 6 0 28.21 36.95 18.15 o 7 6 0 186.91 209.79 18.77 o 8 6 0 11.49 46.88 21.24 o 9 6 0 1.55 16.57 18.68 o 10 6 0 43.85 51.46 16.57 o 11 6 0 185.96 190.21 13.75 o 1 7 0 1001.69 1015.48 24.12 o 2 7 0 101.40 138.83 16.95 o 3 7 0 727.49 726.15 26.44 o 4 7 0 1267.28 1279.74 33.79 o 5 7 0 274.18 302.14 24.02 o 6 7 0 289.58 285.39 17.96 o 7 7 0 111.97 126.48 16.94 o 8 7 0 8.94 -1.45 16.80 o 9 7 0 190.18 185.09 18.46 o 10 7 0 319.81 292.53 15.48 o 11 7 0 128.19 120.51 14.22 o 0 8 0 68722.23 61249.91 1021.91 o 1 8 0 14151.16 13684.65 332.77 o 2 8 0 198.85 205.66 17.59 o 3 8 0 699.80 681.21 22.23 o 4 8 0 24386.90 23501.09 475.21 o 5 8 0 31891.88 29447.94 789.42 o 6 8 0 2880.64 2747.66 66.28 o 7 8 0 11.86 41.93 15.70 o 8 8 0 1115.57 1016.48 44.36 o 9 8 0 11083.60 10213.94 460.29 o 10 8 0 5604.95 5151.03 173.47 o 1 9 0 4028.50 3978.66 65.28 o 2 9 0 562.36 560.56 23.54 o 3 9 0 1924.79 1946.57 44.78 o 4 9 0 1568.45 1522.44 40.81 o 5 9 0 444.29 474.37 16.53 o 6 9 0 2786.52 2603.30 152.74 o 7 9 0 73.17 73.40 15.79 o 8 9 0 832.66 855.12 18.82 o 9 9 0 205.58 211.99 12.95 o 10 9 0 684.11 579.87 34.07 o 0 10 0 1.63 23.72 15.98 o 1 10 0 72.94 85.31 14.25 o 2 10 0 5.07 11.53 11.70 o 3 10 0 273.65 268.40 12.63 o 4 10 0 2.73 30.42 12.47 o 5 10 0 4.65 12.60 14.13 o 6 10 0 67.01 75.85 15.30 o 7 10 0 100.37 105.37 14.10 o 8 10 0 134.06 122.17 14.39 o 9 10 0 2.86 10.18 12.84 o 1 11 0 207.12 210.57 18.68 o 2 11 0 7033.76 6875.51 141.83 o 3 11 0 1886.48 1912.51 50.00 o 4 11 0 70.84 83.56 12.94 o 5 11 0 89.81 99.99 21.31 o 6 11 0 206.68 219.11 12.86 o 7 11 0 4685.32 4414.47 234.19 o 8 11 0 598.38 554.11 28.38 o 9 11 0 10.16 13.65 12.78 o 0 12 0 71.97 86.35 16.45 o 1 12 0 3204.63 3161.12 91.62 o 2 12 0 915.23 930.50 15.16 o 3 12 0 2780.92 2730.29 77.00 o 4 12 0 2244.45 2260.20 70.66 o 5 12 0 89.68 88.87 12.37 o 6 12 0 1054.62 1092.40 48.61 o 7 12 0 29.64 30.99 12.56 o 8 12 0 2237.02 2149.23 126.26 o 1 13 0 449.98 512.55 34.30 o 2 13 0 6169.27 6153.22 257.68 o 3 13 0 4322.30 4383.07 170.11 o 4 13 0 26.39 23.21 10.68 o 5 13 0 10.81 30.09 14.21 o 6 13 0 797.20 766.34 39.17 o 7 13 0 3516.16 3307.92 198.99 o 0 14 0 7.39 26.19 17.64 o 1 14 0 27.44 26.89 11.16 o 2 14 0 6.64 29.13 12.03 o 3 14 0 11.89 36.95 10.53 o 4 14 0 14.53 24.62 11.39 o 5 14 0 14.71 28.67 11.71 o 6 14 0 16.55 22.33 12.52 o 1 15 0 68.79 78.71 10.16 o 2 15 0 2.50 4.19 10.02 o 3 15 0 36.74 47.98 9.31 o 4 15 0 40.41 41.97 9.43 o 0 16 0 1966.60 2115.71 80.12 o 1 16 0 1721.18 1620.03 39.37 o -12 1 1 201.94 315.78 62.68 o -11 1 1 1451.16 1760.09 41.65 o -10 1 1 2655.89 2979.80 135.51 o -9 1 1 1400.62 1557.60 26.78 o -8 1 1 1570.57 1810.53 58.85 o -7 1 1 303.47 355.83 24.25 o -6 1 1 8815.72 8442.45 470.77 o -5 1 1 8953.46 8470.18 416.84 o -4 1 1 49.14 76.56 37.56 o -3 1 1 5689.46 4900.01 519.40 o -2 1 1 315.46 340.07 45.23 o 1 1 1 4.23 72.56 102.19 o 2 1 1 2459.26 2420.73 54.86 o 3 1 1 2141.76 1922.45 52.25 o 4 1 1 10017.58 9033.25 384.41 o 5 1 1 1003.04 940.69 73.58 o 6 1 1 319.31 360.30 31.13 o 7 1 1 477.75 458.35 33.39 o 8 1 1 2577.07 2825.51 57.79 o 9 1 1 1351.11 1449.23 54.54 o 10 1 1 615.61 695.04 18.08 o 11 1 1 307.67 344.88 16.93 o 12 1 1 29.72 20.88 14.42 o -12 2 1 237.05 255.84 16.20 o -11 2 1 4.58 31.59 16.13 o -10 2 1 1879.56 2050.06 121.37 o -9 2 1 1669.55 1792.07 100.91 o -8 2 1 1230.78 1353.32 52.47 o -7 2 1 238.83 247.35 24.54 o -6 2 1 822.78 797.81 71.27 o -5 2 1 11226.29 9818.73 407.35 o -4 2 1 1744.33 1595.47 152.74 o -3 2 1 4146.30 4243.35 99.98 o -2 2 1 72.66 76.62 32.42 o -1 2 1 7207.56 7806.01 209.50 o 0 2 1 41885.66 41189.73 592.30 o 1 2 1 5.05 16.46 36.97 o 2 2 1 3141.17 3038.35 57.79 o 3 2 1 32.27 49.84 36.25 o 4 2 1 5313.06 4777.46 192.73 o 5 2 1 13759.70 12598.82 392.19 o 6 2 1 275.71 244.17 33.45 o 7 2 1 45.74 24.23 25.42 o 8 2 1 8.28 -2.59 21.10 o 9 2 1 3263.69 3558.58 137.54 o 10 2 1 1183.57 1313.17 26.17 o 11 2 1 107.52 135.42 16.19 o 12 2 1 32.91 72.77 27.42 o -12 3 1 859.74 963.98 34.74 o -11 3 1 974.20 1023.48 33.47 o -10 3 1 86.55 117.83 19.30 o -9 3 1 1578.12 1667.11 67.14 o -8 3 1 10.06 28.53 21.66 o -7 3 1 8898.52 8009.15 223.53 o -6 3 1 1429.38 1329.95 41.70 o -5 3 1 1190.14 1163.95 29.15 o -4 3 1 831.71 836.76 41.30 o -3 3 1 4147.72 4234.83 145.78 o -2 3 1 21227.43 22505.86 437.56 o -1 3 1 990.36 1010.46 26.30 o 0 3 1 1562.75 1652.57 28.56 o 1 3 1 1.10 38.52 23.86 o 2 3 1 29249.39 28184.23 653.68 o 3 3 1 7680.75 7332.63 110.03 o 4 3 1 1208.58 1172.50 36.10 o 5 3 1 53.71 31.87 32.93 o 6 3 1 1711.73 1530.55 33.75 o 7 3 1 10339.87 9727.51 349.05 o 8 3 1 2504.59 2290.81 98.18 o 9 3 1 153.40 181.21 35.69 o 10 3 1 3.46 -3.15 19.79 o 11 3 1 1896.77 1839.41 98.49 o -12 4 1 33.52 39.86 16.40 o -11 4 1 5.97 20.25 14.79 o -10 4 1 5.15 10.76 16.49 o -9 4 1 1.22 10.72 19.20 o -8 4 1 86.41 108.06 22.30 o -7 4 1 186.05 190.15 21.45 o -6 4 1 747.78 716.31 26.48 o -5 4 1 0.62 26.48 26.31 o -4 4 1 127.71 138.49 27.53 o -3 4 1 86.54 110.15 22.10 o -2 4 1 894.17 929.15 24.40 o -1 4 1 1095.41 1126.10 23.01 o 0 4 1 11.78 38.97 18.73 o 1 4 1 532.89 603.59 23.44 o 2 4 1 402.44 488.06 24.16 o 3 4 1 146.90 197.84 23.65 o 4 4 1 8.93 20.94 25.42 o 5 4 1 9.81 2.86 20.93 o 6 4 1 140.38 146.05 24.36 o 7 4 1 48.71 64.63 23.34 o 8 4 1 67.57 93.97 20.34 o 9 4 1 1.45 0.83 17.97 o 10 4 1 11.62 41.29 17.78 o 11 4 1 17.34 23.70 12.78 o -12 5 1 1280.28 1215.01 84.31 o -11 5 1 1423.03 1520.15 66.77 o -10 5 1 82.51 68.58 16.58 o -9 5 1 575.70 566.59 19.10 o -8 5 1 632.74 599.05 24.55 o -7 5 1 6065.75 5517.40 144.81 o -6 5 1 3676.87 3501.66 155.63 o -5 5 1 736.14 813.65 22.46 o -4 5 1 1.74 38.68 23.78 o -3 5 1 9251.78 9071.29 173.43 o -2 5 1 18293.85 17975.92 366.96 o -1 5 1 1090.01 1118.87 22.62 o 0 5 1 354.68 342.82 19.41 o 1 5 1 749.03 816.30 19.30 o 2 5 1 18721.61 18460.85 89.61 o 3 5 1 17702.89 16431.25 387.62 o 4 5 1 605.02 584.33 21.12 o 5 5 1 292.48 275.44 22.83 o 6 5 1 2735.68 2447.04 63.35 o 7 5 1 7821.81 7203.80 228.98 o 8 5 1 3767.22 3510.13 75.35 o 9 5 1 210.12 227.37 19.03 o 10 5 1 91.11 125.54 21.04 o 11 5 1 2206.44 2127.52 83.54 o -11 6 1 14.31 11.46 14.39 o -10 6 1 875.43 889.65 30.12 o -9 6 1 48.92 64.23 14.33 o -8 6 1 2069.20 2034.70 59.04 o -7 6 1 67.64 87.13 19.31 o -6 6 1 263.43 283.53 17.41 o -5 6 1 7385.18 6958.92 318.98 o -4 6 1 43.49 59.07 20.74 o -3 6 1 5590.41 5637.95 125.16 o -2 6 1 61.32 67.50 16.86 o -1 6 1 273.46 291.31 23.78 o 0 6 1 5560.08 5086.19 58.16 o 1 6 1 1127.81 1122.40 17.64 o 2 6 1 1171.25 1168.09 19.37 o 3 6 1 1595.41 1617.77 21.32 o 4 6 1 5654.89 5222.70 116.72 o 5 6 1 277.01 283.46 18.66 o 6 6 1 1159.99 1098.64 20.93 o 7 6 1 17.33 48.95 20.54 o 8 6 1 517.06 446.74 20.37 o 9 6 1 1153.62 1064.80 37.47 o 10 6 1 82.80 118.51 19.04 o 11 6 1 240.26 246.21 18.13 o -11 7 1 441.50 456.63 17.26 o -10 7 1 2225.41 2212.33 67.20 o -9 7 1 604.03 579.32 18.44 o -8 7 1 1135.74 1104.55 18.85 o -7 7 1 1.34 16.63 18.00 o -6 7 1 2464.09 2501.47 80.59 o -5 7 1 6147.70 6064.44 137.21 o -4 7 1 163.12 172.82 16.16 o -3 7 1 2766.17 2770.34 68.45 o -2 7 1 190.92 215.64 17.43 o -1 7 1 9309.47 9041.55 195.55 o 0 7 1 2998.23 3004.08 32.09 o 1 7 1 98.58 98.02 15.68 o 2 7 1 63.85 71.36 14.14 o 3 7 1 76.66 85.35 16.94 o 4 7 1 7510.13 7014.56 146.20 o 5 7 1 39.86 53.03 16.64 o 6 7 1 1.59 26.97 15.06 o 7 7 1 14.92 24.36 16.73 o 8 7 1 686.01 665.84 18.52 o 9 7 1 808.33 791.27 27.28 o 10 7 1 92.38 76.44 17.65 o -11 8 1 137.79 107.95 20.25 o -10 8 1 42.32 52.19 15.51 o -9 8 1 1.33 8.72 14.37 o -8 8 1 88.50 102.45 14.04 o -7 8 1 35.79 30.13 16.17 o -6 8 1 1542.71 1548.33 37.62 o -5 8 1 41.87 57.34 18.18 o -4 8 1 6.47 20.87 17.23 o -3 8 1 43.05 76.31 15.20 o -2 8 1 5.26 20.49 15.11 o -1 8 1 1324.25 1340.18 31.65 o 0 8 1 56.21 63.79 14.94 o 1 8 1 101.80 110.90 16.49 o 2 8 1 277.36 273.86 15.57 o 3 8 1 855.22 869.05 19.02 o 4 8 1 97.89 100.62 17.35 o 5 8 1 2.16 34.95 20.29 o 6 8 1 44.96 28.94 16.31 o 7 8 1 5.80 17.63 14.45 o 8 8 1 239.49 235.06 15.72 o 9 8 1 16.71 19.35 16.27 o 10 8 1 0.20 -1.18 13.32 o -10 9 1 1627.71 1557.78 83.62 o -9 9 1 219.46 231.93 16.72 o -8 9 1 12.63 36.93 14.85 o -7 9 1 19.20 18.75 14.94 o -6 9 1 3681.36 3682.22 118.58 o -5 9 1 3418.31 3403.50 76.44 o -4 9 1 18.47 39.49 14.19 o -3 9 1 46.96 45.92 14.00 o -2 9 1 619.66 643.90 18.30 o -1 9 1 5852.74 5987.60 85.57 o 0 9 1 998.92 1002.49 18.67 o 1 9 1 285.46 270.05 14.36 o 2 9 1 60.84 78.70 15.63 o 3 9 1 2456.46 2316.73 41.66 o 4 9 1 3351.44 3308.69 78.24 o 5 9 1 122.49 149.28 15.09 o 6 9 1 181.53 188.65 13.74 o 7 9 1 32.62 51.73 13.69 o 8 9 1 1181.56 1116.86 29.70 o 9 9 1 495.24 456.77 26.66 o 10 9 1 195.03 170.38 30.18 o -9 10 1 1300.08 1287.24 68.23 o -8 10 1 85.43 91.34 13.17 o -7 10 1 44.66 51.82 13.02 o -6 10 1 753.96 790.32 34.73 o -5 10 1 3845.37 3776.94 155.97 o -4 10 1 1805.50 1787.50 60.40 o -3 10 1 285.66 291.59 14.64 o -2 10 1 13.91 23.89 13.41 o -1 10 1 2982.96 2966.10 65.69 o 0 10 1 9720.00 9686.72 179.35 o 1 10 1 624.56 589.90 14.74 o 2 10 1 412.69 414.26 14.03 o 3 10 1 55.45 51.88 14.40 o 4 10 1 1876.09 1712.34 105.68 o 5 10 1 8030.75 7617.64 214.39 o 6 10 1 8.84 32.54 13.23 o 7 10 1 12.42 15.70 15.34 o 8 10 1 173.62 176.78 13.39 o 9 10 1 1768.49 1507.36 33.15 o -9 11 1 418.21 411.30 30.29 o -8 11 1 3.46 6.10 11.01 o -7 11 1 2411.96 2362.09 113.79 o -6 11 1 112.79 127.27 14.38 o -5 11 1 795.95 809.74 24.47 o -4 11 1 825.35 832.20 36.23 o -3 11 1 726.30 775.59 27.87 o -2 11 1 4563.42 4659.49 67.65 o -1 11 1 339.45 328.17 13.29 o 0 11 1 1057.74 1071.61 29.68 o 1 11 1 494.46 490.71 16.21 o 2 11 1 4791.66 4729.89 88.24 o 3 11 1 1410.64 1317.80 30.90 o 4 11 1 443.73 423.40 17.02 o 5 11 1 664.86 635.44 33.46 o 6 11 1 8.97 30.19 11.91 o 7 11 1 3394.30 3054.78 167.86 o 8 11 1 278.09 268.14 16.09 o -8 12 1 145.44 152.06 12.83 o -7 12 1 32.52 32.77 12.52 o -6 12 1 217.69 239.88 14.83 o -5 12 1 29.94 32.82 13.89 o -4 12 1 10.28 7.05 12.10 o -3 12 1 110.39 128.90 12.23 o -2 12 1 9.52 1.02 22.64 o -1 12 1 50.58 52.06 12.07 o 0 12 1 11.82 52.52 19.40 o 1 12 1 134.57 140.93 12.70 o 2 12 1 21.22 22.65 12.34 o 3 12 1 125.69 123.29 13.30 o 4 12 1 0.75 13.64 11.49 o 5 12 1 0.10 16.87 11.57 o 6 12 1 133.35 148.41 12.17 o 7 12 1 4.00 5.80 13.14 o 8 12 1 0.56 13.51 15.46 o -7 13 1 2006.22 2107.16 89.15 o -6 13 1 635.23 671.87 14.18 o -5 13 1 173.35 159.55 11.45 o -4 13 1 111.60 116.85 12.15 o -3 13 1 2880.81 2954.39 71.41 o -2 13 1 4658.76 4812.70 104.27 o -1 13 1 890.96 874.71 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