#------------------------------------------------------------------------------ #$Date: 2016-04-02 20:34:29 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180771 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/00/92/2009257.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_2009257_Fobs loop_ _publ_author_name 'Beck, K.' 'Krause Bauer, J. A.' 'Alexander, J. J.' _publ_section_title ; Carbonyl-\m-dimethylacetylene dicarboxylate and carbonyl-\m-methyltetraolate manganesecobalt complexes ; _journal_issue 12 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 2020 _journal_page_last 2023 _journal_volume 55 _journal_year 1999 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _exptl_crystal_F_000 1792.00 _cod_data_source_file fr12105sup2.hkl _cod_data_source_block 5 #BEGIN Tags that were not found in dictionaries: _shelx_title ' FR1210_5 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 395.24 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries 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 68829.27 65162.50 1571.63 o 4 0 0 63394.92 61448.72 1491.90 o 6 0 0 3667.81 3329.32 116.87 o 8 0 0 69.50 -51.53 66.96 o 10 0 0 47.04 47.77 82.75 o 12 0 0 3488.52 3562.92 252.77 o 1 1 0 2061.63 2134.17 55.95 o 3 1 0 2395.02 2521.34 62.91 o 5 1 0 84.14 96.42 29.05 o 7 1 0 969.17 963.52 53.37 o 9 1 0 168.08 173.60 64.78 o 11 1 0 55.32 121.54 69.73 o 13 1 0 1.06 93.95 77.93 o 0 2 0 48850.14 45681.53 1565.93 o 2 2 0 529.73 564.70 24.72 o 4 2 0 537.58 477.96 32.93 o 6 2 0 1189.99 1361.49 63.02 o 8 2 0 3212.47 3394.16 113.12 o 10 2 0 76.88 45.57 56.78 o 12 2 0 986.38 920.88 104.92 o 1 3 0 26825.24 26197.50 457.18 o 3 3 0 20.08 40.35 20.47 o 5 3 0 392.97 446.65 35.64 o 7 3 0 79.74 111.08 38.54 o 9 3 0 409.34 491.34 73.53 o 11 3 0 63.22 -11.28 60.70 o 13 3 0 4.19 -7.50 80.31 o 0 4 0 5183.48 5512.59 125.69 o 2 4 0 2445.28 2822.61 60.54 o 4 4 0 13263.38 13169.45 220.06 o 6 4 0 1856.32 1876.46 72.81 o 8 4 0 31.98 9.28 45.73 o 10 4 0 119.64 82.78 73.73 o 12 4 0 553.17 643.02 95.62 o 1 5 0 67850.66 66164.55 1014.31 o 3 5 0 17315.70 16926.12 275.79 o 5 5 0 8330.08 8408.38 153.02 o 7 5 0 136.50 179.36 41.42 o 9 5 0 28.28 -44.80 46.89 o 11 5 0 1743.25 1856.71 125.71 o 13 5 0 849.99 669.18 160.62 o 0 6 0 2894.76 2738.13 66.61 o 2 6 0 6541.43 6237.43 114.71 o 4 6 0 8829.91 8826.13 157.92 o 6 6 0 5748.96 5469.82 129.02 o 8 6 0 421.68 520.51 52.08 o 10 6 0 5.58 62.82 113.60 o 12 6 0 569.11 492.01 137.30 o 1 7 0 45761.52 44534.96 631.11 o 3 7 0 11604.28 10865.68 188.21 o 5 7 0 4382.82 4701.64 100.63 o 7 7 0 9.02 64.68 49.20 o 9 7 0 58.08 54.91 87.95 o 11 7 0 1043.11 1294.34 187.32 o 0 8 0 594.64 621.01 44.80 o 2 8 0 33.62 38.57 26.58 o 4 8 0 468.22 536.79 47.42 o 6 8 0 25.11 152.30 50.22 o 8 8 0 48.03 -9.80 48.00 o 10 8 0 70.92 33.56 55.13 o 12 8 0 27.84 240.36 130.15 o 1 9 0 3630.65 3472.91 107.41 o 3 9 0 4369.21 4512.03 111.63 o 5 9 0 382.86 411.31 68.46 o 7 9 0 2431.92 2382.00 104.17 o 9 9 0 1.23 20.61 53.68 o 0 10 0 342.59 411.59 93.47 o 2 10 0 417.48 353.15 48.83 o 4 10 0 249.18 226.33 53.00 o 6 10 0 184.60 114.06 75.47 o 8 10 0 78.07 41.04 55.07 o 10 10 0 68.06 86.44 77.06 o 1 11 0 6365.88 6771.78 153.93 o 3 11 0 5599.71 5836.39 162.50 o 5 11 0 2254.39 2224.96 123.92 o 7 11 0 150.56 100.29 65.56 o 9 11 0 2.15 144.21 149.52 o 0 12 0 5545.59 5507.32 191.19 o 2 12 0 1397.26 1529.23 84.00 o 4 12 0 5272.27 5164.11 193.84 o 6 12 0 279.77 331.67 81.47 o 8 12 0 5.76 34.44 67.80 o 1 13 0 351.04 308.47 71.28 o 3 13 0 285.59 207.42 53.66 o 5 13 0 466.54 473.20 108.90 o 7 13 0 0.06 -87.27 94.79 o 0 14 0 150.71 285.12 106.45 o 2 14 0 578.22 644.58 84.93 o 4 14 0 62.31 374.27 129.02 o 6 14 0 82.37 72.88 75.47 o 1 15 0 629.83 492.94 88.23 o 3 15 0 312.88 424.30 120.37 o 5 15 0 18.47 24.83 115.48 o 0 16 0 1818.44 1971.79 200.11 o 2 16 0 996.65 1117.13 108.61 o 4 16 0 821.18 903.90 154.98 o -13 1 1 1767.10 1599.00 129.93 o -11 1 1 7802.66 7865.22 268.60 o -9 1 1 6481.61 6566.13 313.71 o -7 1 1 25707.54 24428.86 512.49 o -5 1 1 1602.95 1543.48 44.88 o -3 1 1 119.47 227.96 25.71 o -1 1 1 70210.67 59428.23 1398.84 o 1 1 1 83557.45 72668.96 1791.21 o 3 1 1 27786.40 29091.23 509.47 o 5 1 1 18309.12 15760.92 335.87 o 7 1 1 41073.55 38358.38 677.17 o 9 1 1 2873.12 2739.33 131.45 o 11 1 1 1081.82 1202.69 125.45 o 13 1 1 3.93 -66.70 70.64 o -12 2 1 251.81 376.99 85.49 o -10 2 1 13.59 23.89 67.33 o -8 2 1 82.72 65.19 43.75 o -6 2 1 54.93 6.44 27.81 o -4 2 1 3151.14 3396.74 80.96 o -2 2 1 2291.61 2633.27 54.25 o 0 2 1 102.48 55.29 28.59 o 2 2 1 105.33 163.73 18.94 o 4 2 1 2844.09 2811.19 71.36 o 6 2 1 2739.32 2793.26 90.53 o 8 2 1 199.15 154.81 48.29 o 10 2 1 6.13 -107.96 80.12 o 12 2 1 0.12 117.11 86.70 o -13 3 1 3.41 54.08 78.12 o -11 3 1 166.71 237.98 176.79 o -9 3 1 3066.62 2935.88 135.28 o -7 3 1 18.30 21.11 32.89 o -5 3 1 216.52 244.37 31.36 o -3 3 1 21778.38 23148.83 366.39 o -1 3 1 207.40 260.06 19.78 o 1 3 1 8367.77 8497.73 159.77 o 3 3 1 17083.33 18129.93 291.53 o 5 3 1 303.44 219.85 32.50 o 7 3 1 507.16 586.71 54.99 o 9 3 1 143.52 87.14 60.09 o 11 3 1 18.81 -54.48 56.78 o 13 3 1 46.78 3.15 124.88 o -12 4 1 1589.71 1605.74 123.81 o -10 4 1 764.16 649.32 82.02 o -8 4 1 5622.11 5826.44 140.25 o -6 4 1 421.89 464.87 42.63 o -4 4 1 7646.67 7323.37 131.70 o -2 4 1 2869.73 3224.04 66.23 o 0 4 1 11046.32 11755.98 192.45 o 2 4 1 8458.56 9406.46 158.95 o 4 4 1 15167.00 15169.91 250.68 o 6 4 1 3688.13 3399.35 92.02 o 8 4 1 3574.52 3420.32 116.00 o 10 4 1 676.08 678.12 84.13 o 12 4 1 261.18 140.92 75.56 o -13 5 1 719.68 493.89 142.94 o -11 5 1 3006.40 2909.73 149.96 o -9 5 1 1113.11 981.52 60.61 o -7 5 1 3941.10 4307.49 119.66 o -5 5 1 4793.00 4615.53 102.26 o -3 5 1 4611.37 4734.45 92.51 o -1 5 1 2997.39 3663.55 73.06 o 1 5 1 24018.35 23679.09 373.94 o 3 5 1 22820.77 21926.65 362.24 o 5 5 1 11792.52 11199.43 373.26 o 7 5 1 5354.99 5502.82 132.64 o 9 5 1 1041.62 978.18 71.58 o 11 5 1 254.01 338.11 79.30 o -12 6 1 3026.13 3307.51 253.53 o -10 6 1 3292.46 3495.49 159.13 o -8 6 1 14042.76 13982.96 280.06 o -6 6 1 1387.29 1541.24 86.92 o -4 6 1 6459.68 6651.32 125.36 o -2 6 1 5768.43 6172.07 113.89 o 0 6 1 35466.16 36591.89 519.90 o 2 6 1 22560.30 22331.57 356.75 o 4 6 1 22496.10 20648.92 451.65 o 6 6 1 28047.11 26450.84 883.15 o 8 6 1 2697.67 2870.05 93.37 o 10 6 1 2721.10 2773.38 214.03 o 12 6 1 68.27 277.22 146.32 o -11 7 1 2.35 -86.89 95.17 o -9 7 1 31.95 63.72 51.24 o -7 7 1 483.39 494.32 48.79 o -5 7 1 2447.76 2430.25 66.67 o -3 7 1 5881.72 6350.17 120.18 o -1 7 1 7325.54 7468.45 121.87 o 1 7 1 8627.56 9405.75 147.28 o 3 7 1 6262.46 6399.88 123.04 o 5 7 1 2357.65 2351.62 65.72 o 7 7 1 707.13 699.37 63.58 o 9 7 1 680.20 708.63 72.71 o 11 7 1 193.59 184.31 123.00 o -12 8 1 83.56 289.26 134.66 o -10 8 1 198.20 248.69 65.81 o -8 8 1 1591.83 1708.63 140.74 o -6 8 1 437.99 322.97 54.68 o -4 8 1 2.99 1.81 44.52 o -2 8 1 105.97 133.13 28.05 o 0 8 1 2558.96 2686.30 65.91 o 2 8 1 1584.50 1847.72 92.30 o 4 8 1 265.96 304.08 41.47 o 6 8 1 26.58 169.00 108.41 o 8 8 1 31.69 55.68 50.68 o 10 8 1 8.89 -33.48 97.42 o -11 9 1 6.32 14.67 110.97 o -9 9 1 18.71 78.83 56.03 o -7 9 1 10.55 18.05 48.32 o -5 9 1 714.00 752.33 64.63 o -3 9 1 1980.99 1995.36 69.83 o -1 9 1 237.23 296.86 38.93 o 1 9 1 0.12 5.38 36.10 o 3 9 1 139.48 183.28 37.94 o 5 9 1 23.29 6.75 35.27 o 7 9 1 69.14 66.47 77.51 o 9 9 1 12.72 -64.69 48.69 o 11 9 1 6.18 150.09 144.44 o -10 10 1 1032.51 1025.66 91.81 o -8 10 1 1289.48 1158.78 83.38 o -6 10 1 1541.01 1409.50 85.06 o -4 10 1 370.99 313.52 62.82 o -2 10 1 40.58 14.83 49.95 o 0 10 1 4458.45 4600.76 120.52 o 2 10 1 11579.42 11034.95 258.52 o 4 10 1 5602.26 5801.78 160.85 o 6 10 1 7637.40 7873.45 211.03 o 8 10 1 2055.29 1870.21 102.05 o 10 10 1 1851.50 1749.50 108.17 o -9 11 1 443.17 137.48 189.02 o -7 11 1 619.77 600.18 89.05 o -5 11 1 13.38 90.65 94.79 o -3 11 1 250.64 265.30 53.34 o -1 11 1 131.33 173.59 36.34 o 1 11 1 479.21 557.29 48.16 o 3 11 1 2670.94 2496.50 98.93 o 5 11 1 2731.70 2602.42 131.39 o 7 11 1 1480.87 1297.28 109.80 o 9 11 1 210.24 247.62 70.41 o -8 12 1 1190.07 1145.84 114.33 o -6 12 1 1174.70 1311.58 171.15 o -4 12 1 536.73 582.90 113.79 o -2 12 1 447.04 338.43 55.06 o 0 12 1 1708.91 1757.73 86.13 o 2 12 1 2286.06 2425.36 101.24 o 4 12 1 6871.66 6551.35 182.97 o 6 12 1 2467.34 2359.37 136.10 o 8 12 1 933.85 823.05 100.14 o -7 13 1 81.45 141.62 81.39 o -5 13 1 42.78 54.15 165.70 o -3 13 1 8.72 41.13 66.73 o -1 13 1 447.49 433.12 74.34 o 1 13 1 389.66 370.71 74.33 o 3 13 1 2319.76 2284.22 127.64 o 5 13 1 286.15 427.61 85.64 o 7 13 1 67.94 104.22 71.64 o -6 14 1 75.86 103.26 75.40 o -4 14 1 107.48 79.33 67.79 o -2 14 1 100.40 69.42 60.62 o 0 14 1 279.80 274.31 141.81 o 2 14 1 233.40 100.38 138.80 o 6 14 1 7.54 7.15 98.93 o -5 15 1 51.90 90.65 105.70 o -3 15 1 3.46 230.21 115.10 o -1 15 1 41.24 -104.24 61.15 o 1 15 1 674.85 624.29 142.37 o 3 15 1 944.15 1268.01 160.99 o 5 15 1 737.94 674.82 154.60 o -4 16 1 66.85 362.61 129.77 o -2 16 1 8.40 90.28 123.38 o 0 16 1 207.55 408.01 307.51 o 2 16 1 35.01 80.81 71.41 o 4 16 1 40.84 -25.58 99.30 o -12 0 2 640.18 622.53 129.02 o -10 0 2 5206.35 5111.92 273.46 o -8 0 2 11637.92 11533.23 470.57 o -6 0 2 13705.94 12767.29 339.31 o -4 0 2 94856.45 94157.36 2270.04 o -2 0 2 123626.90 114756.23 2755.85 o 2 0 2 443.12 771.11 62.07 o 4 0 2 18337.40 18411.94 668.80 o 6 0 2 11036.32 9569.76 522.10 o 8 0 2 14194.26 13408.98 370.55 o 10 0 2 12848.45 13073.57 545.05 o 12 0 2 3736.13 3603.55 246.76 o -13 1 2 161.54 190.60 79.11 o -11 1 2 215.88 300.54 89.52 o -9 1 2 459.57 492.98 74.39 o -7 1 2 1157.95 995.62 57.84 o -5 1 2 15.83 47.39 20.82 o -3 1 2 50767.09 50376.71 866.93 o -1 1 2 625.92 646.65 23.49 o 1 1 2 696.38 688.14 25.70 o 3 1 2 62233.68 58932.74 1168.85 o 5 1 2 12291.22 11730.60 258.57 o 7 1 2 3307.43 3498.41 92.14 o 9 1 2 10.95 158.74 97.05 o 11 1 2 308.99 512.04 85.91 o 13 1 2 75.21 121.24 83.83 o -12 2 2 0.55 37.99 75.61 o -10 2 2 3222.11 2974.96 141.50 o -8 2 2 746.84 771.87 77.39 o -6 2 2 18064.28 17460.67 287.24 o -4 2 2 36909.73 36848.48 643.41 o -2 2 2 33196.11 35162.63 608.80 o 0 2 2 5353.93 5754.25 159.82 o 2 2 2 467.13 602.25 26.41 o 4 2 2 948.18 1007.37 44.03 o 6 2 2 4210.04 4524.20 124.47 o 8 2 2 5596.45 5651.83 156.71 o 10 2 2 3438.70 3120.75 150.01 o 12 2 2 407.98 440.61 88.44 o -13 3 2 24.57 203.24 84.04 o -11 3 2 251.49 306.68 124.69 o -9 3 2 13.07 -42.51 70.72 o -7 3 2 1.83 67.02 35.11 o -5 3 2 13.48 14.79 29.24 o -3 3 2 6909.25 6951.74 122.28 o -1 3 2 294.46 346.20 27.17 o 1 3 2 35.03 102.69 19.63 o 3 3 2 4670.16 5085.97 96.41 o 5 3 2 58.77 45.46 27.44 o 7 3 2 92.42 165.01 41.04 o 9 3 2 529.46 538.01 58.96 o 11 3 2 242.57 178.38 77.53 o 13 3 2 42.86 21.73 125.26 o -12 4 2 637.11 790.37 106.26 o -10 4 2 1099.84 1134.83 94.15 o -8 4 2 6297.91 6261.97 146.96 o -6 4 2 15927.26 15532.52 294.38 o -4 4 2 23928.70 22909.70 366.24 o -2 4 2 10.58 24.84 18.11 o 0 4 2 283.78 326.95 22.99 o 2 4 2 171.54 208.20 21.89 o 4 4 2 5770.21 6015.50 116.56 o 6 4 2 5070.55 5164.23 126.02 o 8 4 2 3483.14 3438.67 116.22 o 10 4 2 1333.78 1210.81 102.45 o 12 4 2 490.89 514.52 90.90 o -13 5 2 208.12 492.76 153.85 o -11 5 2 857.88 1062.39 105.54 o -9 5 2 3419.52 3282.87 120.37 o -7 5 2 11781.26 12099.52 242.48 o -5 5 2 41651.86 38526.87 605.43 o -3 5 2 25188.53 24150.46 443.87 o -1 5 2 38734.54 38166.07 592.54 o 1 5 2 99.83 291.74 95.84 o 3 5 2 10274.52 11457.64 194.09 o 5 5 2 9457.61 9472.96 190.85 o 7 5 2 8061.29 7818.01 171.81 o 9 5 2 4855.53 4893.07 150.41 o 11 5 2 3466.19 3474.63 167.24 o -12 6 2 55.63 225.32 142.94 o -10 6 2 787.08 863.60 76.57 o -8 6 2 781.09 798.01 57.12 o -6 6 2 8346.52 8847.99 186.07 o -4 6 2 3994.14 4052.20 86.65 o -2 6 2 3722.59 3590.63 75.17 o 0 6 2 1352.09 1509.79 67.37 o 2 6 2 175.15 168.92 30.85 o 4 6 2 1436.36 1443.07 48.53 o 6 6 2 876.56 952.83 67.70 o 8 6 2 1821.31 1812.12 76.21 o 10 6 2 1572.37 1721.70 119.52 o 12 6 2 144.33 121.50 128.27 o -11 7 2 697.06 426.93 130.15 o -9 7 2 2002.98 2109.23 104.55 o -7 7 2 5200.99 5451.58 133.83 o -5 7 2 13013.05 13025.38 224.99 o -3 7 2 6334.91 6046.76 115.69 o -1 7 2 16659.69 16593.55 247.40 o 1 7 2 9942.30 10082.53 173.27 o 3 7 2 607.99 779.04 37.08 o 5 7 2 3645.98 3803.18 100.81 o 7 7 2 2428.57 2461.50 99.87 o 9 7 2 5761.68 5415.09 204.79 o 11 7 2 913.17 921.20 156.86 o -12 8 2 135.33 281.74 138.80 o -10 8 2 81.72 181.21 62.71 o -8 8 2 535.76 506.23 63.92 o -6 8 2 131.18 107.68 62.04 o -4 8 2 6701.58 6613.14 128.04 o -2 8 2 671.61 709.00 36.98 o 0 8 2 5278.36 5111.98 92.75 o 2 8 2 31.87 -5.19 34.07 o 4 8 2 2798.36 2809.61 107.86 o 6 8 2 1423.91 1370.64 80.68 o 8 8 2 4.92 21.73 58.71 o 10 8 2 85.04 18.75 94.79 o -11 9 2 119.73 171.72 87.73 o -9 9 2 272.35 296.47 64.39 o -7 9 2 1750.21 1829.00 95.10 o -5 9 2 3236.55 3452.88 115.94 o -3 9 2 224.10 207.16 45.15 o -1 9 2 5631.52 5987.94 133.63 o 1 9 2 0.67 57.28 36.29 o 3 9 2 93.08 117.28 38.10 o 5 9 2 288.19 293.81 44.24 o 7 9 2 101.42 12.35 58.86 o 9 9 2 283.54 433.98 134.25 o 11 9 2 389.35 309.20 144.82 o -10 10 2 8.40 15.74 59.55 o -8 10 2 235.89 339.69 83.69 o -6 10 2 1470.42 1620.56 108.83 o -4 10 2 927.78 954.29 66.90 o -2 10 2 160.93 134.59 46.79 o 0 10 2 267.10 228.14 39.18 o 2 10 2 78.11 118.55 69.88 o 4 10 2 177.22 176.27 43.60 o 6 10 2 24.07 -4.97 45.51 o 8 10 2 300.77 364.82 104.61 o 10 10 2 49.01 103.18 85.78 o -9 11 2 1274.21 1282.06 114.34 o -7 11 2 3477.17 3204.57 162.12 o -5 11 2 7053.57 6491.86 223.83 o -3 11 2 6573.51 6436.56 175.18 o -1 11 2 5532.84 5555.56 154.98 o 1 11 2 625.98 607.65 50.70 o 3 11 2 1454.28 1465.93 78.50 o 5 11 2 2240.59 2125.91 123.66 o 7 11 2 4378.48 4311.46 180.68 o 9 11 2 1794.41 1708.99 124.54 o -8 12 2 500.77 678.00 101.96 o -6 12 2 1032.86 1005.04 101.54 o -4 12 2 811.25 834.60 91.25 o -2 12 2 1156.25 1088.83 89.43 o 0 12 2 5.40 -30.84 48.53 o 2 12 2 27.64 137.67 86.52 o 4 12 2 715.34 661.42 65.81 o 6 12 2 610.76 609.47 88.33 o 8 12 2 515.73 629.52 143.88 o -7 13 2 442.83 374.97 86.12 o -5 13 2 364.38 339.58 85.63 o -3 13 2 1000.88 996.72 75.73 o -1 13 2 961.50 873.44 108.97 o 1 13 2 1779.18 1994.36 120.29 o 3 13 2 0.53 132.56 66.86 o 5 13 2 2.65 48.07 62.63 o 7 13 2 24.85 3.76 90.28 o -6 14 2 5.83 79.50 155.73 o -4 14 2 1.70 32.37 66.77 o -2 14 2 38.08 109.92 64.76 o 0 14 2 588.58 387.12 73.58 o 2 14 2 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