#------------------------------------------------------------------------------ #$Date: 2016-04-02 20:34:23 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180770 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/00/91/2009179.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_2009179_Fobs loop_ _publ_author_name 'Becker, T. M.' 'Krause Bauer, J. A.' _publ_section_title ; fac-Aqua[1,2-bis(diphenylphosphino)ethane-P,P']tricarbonylmanganese tetrafluoroborate (monoclinic form) ; _journal_issue 11 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first IUC9900141 _journal_volume 55 _journal_year 1999 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _exptl_crystal_F_000 1312.00 _cod_data_source_file qb0117sup2.hkl _cod_data_source_block 1 #BEGIN Tags that were not found in dictionaries: _shelx_title ' QB0117 in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 321.52 _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 0 881.34 768.44 14.13 o 4 0 0 225.83 205.51 7.32 o 6 0 0 520.82 485.78 12.24 o 8 0 0 3709.65 3807.99 58.46 o 10 0 0 709.76 799.15 21.44 o 12 0 0 1130.65 1136.79 29.84 o 14 0 0 81.37 72.73 19.70 o 1 1 0 7451.87 7868.79 64.69 o 2 1 0 10782.67 10831.99 88.88 o 3 1 0 264.86 278.38 7.90 o 4 1 0 2340.83 2131.89 34.48 o 5 1 0 2645.82 2341.16 37.45 o 6 1 0 383.44 412.98 11.66 o 7 1 0 17.77 36.07 9.13 o 8 1 0 97.77 111.56 11.81 o 9 1 0 604.66 600.16 18.11 o 10 1 0 525.56 536.56 19.12 o 11 1 0 126.46 154.88 16.23 o 12 1 0 576.56 596.18 23.47 o 13 1 0 52.35 25.64 17.53 o 14 1 0 6.02 25.06 18.11 o 15 1 0 111.53 113.01 22.02 o 0 2 0 25982.60 30476.29 161.61 o 1 2 0 18749.18 19396.20 134.52 o 2 2 0 2022.01 2281.33 33.83 o 3 2 0 773.57 868.04 16.52 o 4 2 0 15076.48 15570.60 155.74 o 5 2 0 368.53 326.63 10.58 o 6 2 0 2065.23 2099.94 36.51 o 7 2 0 2857.22 2751.24 44.70 o 9 2 0 218.29 212.46 14.63 o 10 2 0 135.17 122.64 14.49 o 11 2 0 59.45 41.22 14.85 o 12 2 0 327.03 294.90 20.36 o 13 2 0 392.10 424.28 22.89 o 14 2 0 95.88 111.12 19.85 o 15 2 0 7.92 -1.23 20.50 o 1 3 0 172.84 178.85 8.40 o 2 3 0 18732.54 18342.13 166.39 o 3 3 0 15256.58 15974.60 164.58 o 4 3 0 1348.74 1250.81 22.17 o 5 3 0 394.24 365.60 12.53 o 6 3 0 305.48 190.08 12.17 o 7 3 0 319.41 355.10 14.85 o 8 3 0 1754.68 1597.29 30.42 o 9 3 0 4.98 33.61 13.33 o 10 3 0 53.69 73.53 15.57 o 11 3 0 1.73 -25.43 15.36 o 12 3 0 87.94 108.44 17.02 o 13 3 0 74.13 63.53 18.11 o 14 3 0 17.47 48.61 18.11 o 15 3 0 121.80 118.51 22.89 o 0 4 0 493.38 717.73 15.21 o 1 4 0 12.85 25.57 7.90 o 2 4 0 1469.70 1372.80 24.56 o 3 4 0 7391.18 7070.73 102.72 o 4 4 0 1967.86 2001.13 33.54 o 5 4 0 756.43 789.30 18.11 o 6 4 0 1586.29 1522.46 28.54 o 7 4 0 1611.30 1509.42 28.76 o 8 4 0 442.12 461.08 18.04 o 9 4 0 1890.47 1697.25 33.25 o 10 4 0 171.44 198.77 18.11 o 11 4 0 784.40 774.59 26.22 o 12 4 0 623.10 603.13 25.14 o 13 4 0 22.67 21.66 18.54 o 14 4 0 11.95 4.64 19.20 o 1 5 0 1277.21 1415.25 26.30 o 2 5 0 622.18 577.12 15.07 o 3 5 0 3503.26 3672.60 55.42 o 4 5 0 143.60 108.73 11.66 o 5 5 0 98.54 83.74 12.17 o 6 5 0 1084.80 1067.54 23.62 o 7 5 0 12.67 38.90 14.20 o 8 5 0 266.50 244.34 17.24 o 9 5 0 5.46 -2.32 14.99 o 10 5 0 316.20 270.71 20.36 o 11 5 0 19.02 30.28 17.31 o 12 5 0 392.84 376.39 23.18 o 13 5 0 4.67 31.44 19.78 o 14 5 0 76.35 112.21 22.02 o 0 6 0 581.74 558.22 17.17 o 1 6 0 3707.99 3675.64 58.53 o 2 6 0 2135.70 2181.15 37.81 o 3 6 0 2.55 7.32 11.59 o 4 6 0 16.79 32.16 12.17 o 5 6 0 630.42 550.97 19.12 o 6 6 0 37.95 34.19 14.71 o 7 6 0 1427.51 1250.81 28.25 o 8 6 0 77.27 138.94 16.59 o 9 6 0 137.35 127.42 18.47 o 10 6 0 731.77 677.52 27.38 o 11 6 0 9.31 -2.61 18.98 o 12 6 0 96.21 17.68 20.72 o 13 6 0 336.77 419.71 27.67 o 1 7 0 996.06 1010.60 23.47 o 2 7 0 137.32 139.81 15.07 o 3 7 0 38.46 10.00 14.13 o 4 7 0 137.57 121.70 15.79 o 5 7 0 995.63 904.91 24.85 o 6 7 0 123.80 117.86 17.75 o 7 7 0 16.29 17.60 16.37 o 8 7 0 82.83 94.03 17.68 o 9 7 0 783.61 631.89 26.66 o 10 7 0 42.04 36.29 18.91 o 11 7 0 330.71 296.86 24.12 o 12 7 0 64.87 99.17 22.67 o 13 7 0 63.20 68.96 24.19 o 0 8 0 801.31 972.50 24.41 o 1 8 0 12.18 62.08 15.43 o 2 8 0 1564.52 1568.38 32.38 o 3 8 0 1066.81 935.92 25.72 o 4 8 0 246.70 217.68 18.76 o 5 8 0 17.78 18.98 16.81 o 6 8 0 2297.93 1875.74 39.48 o 7 8 0 32.46 33.83 18.62 o 8 8 0 112.93 87.65 18.33 o 9 8 0 264.52 219.64 22.24 o 10 8 0 13.32 5.51 19.41 o 11 8 0 31.13 47.81 21.37 o 12 8 0 39.18 70.70 22.67 o 2 9 0 82.17 66.43 17.82 o 3 9 0 165.18 229.49 19.63 o 4 9 0 13.43 -12.89 17.60 o 5 9 0 10.82 46.00 17.53 o 6 9 0 65.61 52.95 19.41 o 7 9 0 25.97 38.68 20.36 o 8 9 0 42.85 4.56 20.07 o 9 9 0 158.32 151.25 22.89 o 10 9 0 42.46 65.20 22.53 o 11 9 0 12.90 2.83 23.11 o 0 10 0 219.45 265.56 20.93 o 1 10 0 335.70 377.05 23.40 o 2 10 0 1336.09 1335.49 33.54 o 3 10 0 241.97 222.10 21.80 o 4 10 0 83.88 100.55 20.43 o 5 10 0 8.17 -1.16 18.47 o 6 10 0 2.79 11.81 19.49 o 7 10 0 290.30 270.20 24.56 o 8 10 0 25.58 -17.68 20.65 o 9 10 0 13.62 16.52 22.38 o 1 11 0 122.19 143.57 21.88 o 2 11 0 126.19 155.60 22.17 o 3 11 0 78.07 98.01 22.09 o 4 11 0 46.46 29.77 20.86 o 5 11 0 137.48 76.13 21.88 o 6 11 0 22.16 20.43 21.95 o 7 11 0 11.11 7.03 22.09 o 8 11 0 38.14 35.78 22.60 o 0 12 0 84.50 83.09 22.38 o 1 12 0 2.59 20.65 20.65 o 2 12 0 55.68 70.70 22.31 o 3 12 0 192.86 191.53 24.63 o 4 12 0 16.44 22.02 22.09 o 5 12 0 14.13 25.50 22.53 o 6 12 0 208.88 188.99 28.03 o 1 13 0 19.11 31.73 23.11 o -15 0 1 0.34 -11.16 19.85 o -13 0 1 1169.73 1313.83 32.02 o -11 0 1 411.27 449.49 19.92 o -9 0 1 89.97 93.74 12.46 o -7 0 1 828.70 859.27 19.27 o -5 0 1 97.52 124.31 7.46 o -3 0 1 236.85 269.11 7.75 o -1 0 1 2056.80 1747.09 23.04 o 1 0 1 57484.82 2.54 0.58 x 3 0 1 1016.96 1010.89 18.25 o 5 0 1 4913.75 5528.49 78.02 o 7 0 1 2512.51 2650.41 42.23 o 9 0 1 1358.62 1397.64 28.98 o 11 0 1 1642.72 1749.70 36.65 o 13 0 1 125.32 116.70 19.34 o 15 0 1 29.64 39.04 20.57 o -15 1 1 15.22 50.35 20.36 o -14 1 1 386.35 441.30 24.63 o -13 1 1 361.75 349.81 22.24 o -12 1 1 1.32 3.69 15.86 o -11 1 1 383.11 410.80 19.49 o -10 1 1 414.03 376.76 17.68 o -9 1 1 1811.62 1805.62 34.05 o -8 1 1 427.68 413.85 14.92 o -7 1 1 349.64 375.60 12.89 o -6 1 1 16.42 17.10 7.46 o -5 1 1 4192.18 4281.81 60.05 o -4 1 1 526.01 561.26 11.95 o -3 1 1 2536.15 2599.77 37.31 o -1 1 1 25686.34 28419.23 119.31 o 0 1 1 10565.63 13019.64 53.58 o 1 1 1 908.00 1089.41 17.82 o 2 1 1 11610.44 12106.41 98.23 o 3 1 1 16282.97 17944.08 134.52 o 4 1 1 1363.30 1330.78 22.53 o 5 1 1 392.63 353.79 9.71 o 6 1 1 1385.41 1238.49 23.18 o 7 1 1 189.61 144.59 10.87 o 8 1 1 90.79 108.15 12.17 o 9 1 1 109.53 101.56 12.68 o 10 1 1 360.92 385.74 17.89 o 11 1 1 22.56 21.80 14.85 o 12 1 1 107.31 119.52 17.75 o 13 1 1 70.32 74.03 17.53 o 14 1 1 50.43 72.44 18.69 o 15 1 1 40.50 36.51 20.79 o -15 2 1 155.81 168.93 22.82 o -14 2 1 2.24 -32.16 17.89 o -13 2 1 4.22 10.43 17.24 o -12 2 1 384.96 432.10 21.15 o -11 2 1 52.33 59.47 14.49 o -10 2 1 101.94 104.24 14.56 o -9 2 1 1261.64 1219.15 26.30 o -8 2 1 57.57 56.36 11.59 o -7 2 1 262.28 242.96 12.39 o -6 2 1 910.58 809.15 17.31 o -5 2 1 1127.48 1032.33 20.36 o -4 2 1 16034.54 17858.45 164.73 o -3 2 1 7372.15 7711.67 99.75 o -2 2 1 1398.17 1506.30 25.43 o -1 2 1 5473.43 5982.11 75.84 o 0 2 1 5969.06 7996.85 639.71 o 1 2 1 12798.93 12188.85 109.67 o 2 2 1 55.97 37.45 6.95 o 3 2 1 739.47 792.92 15.72 o 4 2 1 12449.52 12651.16 143.21 o 5 2 1 2672.37 2358.33 37.67 o 6 2 1 371.77 348.22 12.24 o 7 2 1 1667.47 1569.47 27.67 o 8 2 1 763.06 696.29 18.33 o 9 2 1 547.78 480.56 17.46 o 10 2 1 0.34 -14.56 12.75 o 11 2 1 89.62 102.57 16.15 o 12 2 1 119.22 88.09 17.75 o 13 2 1 44.03 33.68 17.96 o 14 2 1 71.21 48.90 19.20 o 15 2 1 137.78 154.66 22.82 o -15 3 1 124.52 141.33 23.18 o -14 3 1 16.10 27.96 18.11 o -13 3 1 97.33 78.74 18.04 o -12 3 1 4.58 -6.16 15.57 o -11 3 1 273.18 262.23 18.62 o -10 3 1 756.03 749.31 22.67 o -9 3 1 771.72 723.52 20.65 o -8 3 1 11.48 -2.03 12.31 o -7 3 1 1873.78 1780.77 32.45 o -6 3 1 211.69 176.68 11.45 o -5 3 1 9056.98 8886.05 115.69 o -4 3 1 699.66 627.40 14.42 o -3 3 1 491.55 573.07 13.26 o -2 3 1 105.22 212.46 8.91 o -1 3 1 513.06 591.54 13.62 o 0 3 1 181.27 120.37 9.16 o 1 3 1 168.98 209.35 8.77 o 2 3 1 9587.68 9274.25 121.70 o 3 3 1 14865.69 14575.65 160.82 o 4 3 1 5184.74 5050.32 73.31 o 5 3 1 1222.42 1253.63 23.76 o 6 3 1 140.23 156.90 11.88 o 7 3 1 89.71 94.17 12.82 o 8 3 1 275.60 275.70 15.94 o 9 3 1 1641.17 1647.41 31.15 o 10 3 1 792.07 734.17 22.82 o 11 3 1 705.56 745.83 24.19 o 12 3 1 0.35 18.47 16.66 o 13 3 1 60.75 57.15 18.18 o 14 3 1 2.48 -13.98 18.33 o 15 3 1 32.64 56.43 21.80 o -14 4 1 1.13 -24.85 18.40 o -13 4 1 107.57 114.53 19.56 o -12 4 1 14.51 42.38 17.17 o -11 4 1 11.00 28.18 16.23 o -10 4 1 1509.03 1406.05 30.06 o -9 4 1 43.46 45.49 14.85 o -8 4 1 948.70 934.61 22.31 o -7 4 1 466.77 529.10 17.68 o -6 4 1 2704.97 2553.05 40.93 o -5 4 1 50.77 39.19 10.29 o -4 4 1 1569.81 1670.81 28.03 o -3 4 1 2488.83 2461.05 37.81 o -2 4 1 3326.30 3282.15 48.17 o -1 4 1 251.24 229.56 10.07 o 0 4 1 2214.60 2360.08 26.15 o 1 4 1 67.81 58.17 8.40 o 2 4 1 986.59 828.34 17.60 o 3 4 1 390.79 477.52 13.40 o 4 4 1 2335.22 1932.68 31.66 o 5 4 1 165.81 180.59 12.02 o 6 4 1 44.49 41.87 11.95 o 7 4 1 981.40 951.06 22.46 o 8 4 1 1102.49 1020.81 23.18 o 9 4 1 212.46 155.16 16.73 o 10 4 1 32.04 38.03 16.01 o 11 4 1 75.18 52.37 17.68 o 12 4 1 10.92 12.10 17.46 o 13 4 1 170.43 205.00 20.79 o 14 4 1 104.80 75.70 21.37 o -14 5 1 0.49 9.85 20.28 o -13 5 1 249.69 301.20 24.48 o -12 5 1 26.85 58.46 18.76 o -11 5 1 458.99 500.92 23.76 o -10 5 1 301.89 261.22 20.50 o -9 5 1 330.22 287.08 18.54 o -8 5 1 493.51 445.14 18.98 o -7 5 1 1140.48 1044.57 24.12 o -6 5 1 321.53 376.97 16.73 o -5 5 1 19.09 22.89 11.16 o -4 5 1 251.73 252.02 13.11 o -3 5 1 2721.18 2623.75 41.58 o -2 5 1 1103.94 1149.10 22.17 o -1 5 1 1266.33 1100.43 22.38 o 0 5 1 0.20 47.84 10.61 o 1 5 1 48.71 69.54 10.36 o 2 5 1 1898.65 2018.81 32.74 o 3 5 1 184.64 180.08 12.24 o 4 5 1 1424.13 1239.87 24.19 o 5 5 1 419.46 433.69 16.52 o 6 5 1 83.01 82.58 13.62 o 7 5 1 943.27 886.73 23.47 o 8 5 1 630.78 576.18 21.51 o 9 5 1 241.82 225.00 18.11 o 10 5 1 330.35 273.39 21.15 o 11 5 1 22.76 19.56 17.82 o 12 5 1 12.92 15.86 19.05 o 13 5 1 221.31 200.00 23.54 o 14 5 1 4.62 19.05 20.36 o -13 6 1 123.58 139.37 23.83 o -12 6 1 694.32 657.89 29.34 o -11 6 1 23.95 8.98 18.33 o -10 6 1 319.49 299.61 21.66 o -9 6 1 530.22 444.05 22.09 o -8 6 1 32.15 48.53 15.14 o -7 6 1 80.21 111.85 16.01 o -6 6 1 1348.92 1204.88 27.53 o -5 6 1 440.67 484.91 18.76 o -4 6 1 85.21 142.63 13.84 o -3 6 1 176.09 191.02 14.63 o -2 6 1 764.02 689.62 18.69 o -1 6 1 329.48 324.82 15.50 o 0 6 1 1118.24 1070.34 42.96 o 1 6 1 1155.26 972.93 24.12 o 2 6 1 1990.34 1900.95 34.12 o 3 6 1 26.28 31.08 11.74 o 4 6 1 2.76 -1.23 11.88 o 5 6 1 40.75 52.37 13.84 o 6 6 1 142.40 111.34 15.86 o 7 6 1 6.72 -2.03 15.43 o 8 6 1 1295.23 1140.92 27.89 o 9 6 1 230.00 202.11 19.85 o 10 6 1 347.19 303.01 22.60 o 11 6 1 467.09 513.23 26.15 o 12 6 1 64.92 29.56 20.86 o 13 6 1 91.89 134.88 24.99 o -13 7 1 1.46 14.78 22.53 o -12 7 1 27.31 35.64 20.65 o -11 7 1 4.73 24.34 18.25 o -10 7 1 6.01 12.39 17.96 o -9 7 1 4.69 19.49 16.95 o -8 7 1 995.78 835.15 26.08 o -7 7 1 1196.53 1074.85 28.54 o -5 7 1 580.92 472.38 21.73 o -4 7 1 1344.50 1224.51 26.87 o -3 7 1 15.33 8.91 14.13 o -2 7 1 204.08 208.05 16.01 o -1 7 1 57.11 76.57 14.34 o 0 7 1 1450.95 1606.57 22.77 o 1 7 1 582.65 630.80 19.85 o 2 7 1 22.17 35.71 13.18 o 3 7 1 488.46 441.23 18.69 o 4 7 1 110.62 130.83 15.86 o 5 7 1 183.17 120.25 17.82 o 6 7 1 767.24 652.10 24.41 o 7 7 1 13.80 55.13 16.73 o 8 7 1 0.55 -0.94 16.23 o 9 7 1 2.40 17.24 17.31 o 10 7 1 94.48 109.67 19.92 o 11 7 1 2.54 -5.36 20.14 o 12 7 1 464.05 480.42 28.25 o 13 7 1 114.07 89.53 25.43 o -12 8 1 21.80 -5.36 21.73 o -11 8 1 146.31 134.88 22.67 o -10 8 1 39.73 36.07 19.56 o -9 8 1 136.43 119.96 20.50 o -8 8 1 4.83 8.48 17.31 o -7 8 1 411.38 316.99 22.46 o -6 8 1 103.44 107.86 19.27 o -5 8 1 1655.99 1559.11 33.39 o -4 8 1 73.65 34.05 16.73 o -3 8 1 379.26 275.78 20.50 o -2 8 1 1.43 26.44 16.23 o -1 8 1 214.43 327.72 18.91 o 0 8 1 238.62 282.75 13.04 o 1 8 1 557.85 623.48 21.59 o 2 8 1 16.19 10.87 15.94 o 3 8 1 39.53 18.33 16.01 o 4 8 1 499.31 387.69 20.86 o 5 8 1 293.76 258.10 20.79 o 6 8 1 2.89 41.58 18.04 o 7 8 1 735.10 622.33 26.15 o 8 8 1 58.07 99.39 18.25 o 9 8 1 22.90 0.00 18.47 o 10 8 1 60.49 61.07 21.22 o 11 8 1 16.32 21.44 20.72 o 12 8 1 21.11 48.97 22.75 o -11 9 1 112.34 125.54 23.40 o -10 9 1 210.95 207.39 25.57 o -9 9 1 5.79 37.89 20.14 o -8 9 1 388.67 361.47 24.77 o -7 9 1 408.13 359.59 25.79 o -6 9 1 21.27 8.84 19.20 o -5 9 1 2.99 -27.09 17.24 o -4 9 1 624.45 580.60 24.63 o -3 9 1 189.70 256.36 20.50 o -2 9 1 278.41 283.24 20.79 o -1 9 1 1.56 16.23 15.65 o 0 9 1 207.45 245.39 16.73 o 1 9 1 164.80 157.27 18.83 o 2 9 1 582.43 602.55 24.12 o 3 9 1 20.19 36.15 18.25 o 4 9 1 388.04 379.87 22.46 o 5 9 1 154.70 181.17 20.57 o 6 9 1 72.80 72.15 19.85 o 7 9 1 130.77 116.27 21.66 o 8 9 1 233.84 228.18 22.67 o 9 9 1 42.25 59.18 21.15 o 10 9 1 163.17 211.23 25.28 o 11 9 1 82.93 55.85 24.27 o -10 10 1 3.54 37.02 24.92 o -9 10 1 356.35 299.03 26.80 o -8 10 1 9.93 14.34 19.92 o -7 10 1 18.01 52.81 20.79 o -6 10 1 285.35 296.57 24.12 o -5 10 1 0.40 17.53 17.96 o -4 10 1 80.28 90.40 19.63 o -3 10 1 304.05 272.08 22.82 o -2 10 1 13.01 51.14 20.14 o -1 10 1 434.04 503.82 24.48 o 0 10 1 24.45 15.52 12.73 o 1 10 1 426.30 505.55 24.63 o 2 10 1 376.99 347.56 23.62 o 3 10 1 540.74 484.33 25.21 o 4 10 1 212.22 219.13 21.37 o 5 10 1 29.74 33.54 19.05 o 6 10 1 0.13 -19.05 19.99 o 7 10 1 58.94 40.71 21.66 o 8 10 1 36.97 13.55 21.37 o 9 10 1 63.84 51.07 23.54 o -8 11 1 17.46 -24.27 21.80 o -7 11 1 19.73 32.53 22.24 o -6 11 1 17.27 69.83 20.72 o -5 11 1 103.21 123.44 21.73 o -4 11 1 75.16 95.26 21.51 o -3 11 1 526.90 588.35 28.47 o -2 11 1 116.50 182.26 22.53 o -1 11 1 32.71 -1.59 20.07 o 0 11 1 112.01 130.80 22.35 o 1 11 1 323.45 359.59 24.92 o 2 11 1 113.37 154.37 22.82 o 3 11 1 196.65 198.77 22.96 o 4 11 1 38.70 79.97 21.44 o 5 11 1 39.01 36.22 20.57 o 6 11 1 58.91 33.97 22.24 o 7 11 1 11.13 -12.02 22.46 o 8 11 1 1.80 8.55 22.17 o -6 12 1 49.41 106.63 25.28 o -5 12 1 25.65 63.75 22.60 o -4 12 1 0.24 -3.26 21.30 o -3 12 1 0.14 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