#------------------------------------------------------------------------------ #$Date: 2012-01-03 14:54:16 +0200 (Tue, 03 Jan 2012) $ #$Revision: 31968 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/28/2232849.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_2232849_Fobs loop_ _publ_author_name 'Abdel-Magied, Ahmed F.' 'Singh, Amrendra K.' 'Haukka, Matti' 'Nordlander, Ebbe' _publ_section_title ; [\m-Bis(diphenylphosphanyl-\kP)methane]decacarbonyltri-\m-hydrido-trirhenium(I)(3 Re---Re) dichloromethane solvate ; _journal_coeditor_code LH5374 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1816 _journal_volume 67 _journal_year 2011 _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 106.445 _cell_angle_gamma 90.000 _cell_length_a 16.7907 _cell_length_b 14.5316 _cell_length_c 17.1593 _exptl_crystal_F_000 2448.00 _reflns_d_resolution_high 0.7828 _[local]_cod_data_source_file lh5374Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' af_re_d in P2(1)/c (colourless block)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 818.50 _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 4513.74 852.52 79.99 o 3 0 0 70029.25 73954.09 850.33 o 4 0 0 451.71 1442.20 69.59 o 5 0 0 8775.29 14246.23 190.84 o 6 0 0 124732.77 128334.66 1265.33 o 7 0 0 446122.41 452382.62 5071.62 o 8 0 0 179574.55 190094.62 3435.60 o 9 0 0 31325.70 35733.91 549.57 o 10 0 0 83614.41 86500.95 1496.90 o 11 0 0 290.62 582.57 120.46 o 12 0 0 47126.12 47463.60 999.12 o 13 0 0 74406.70 72035.48 1391.17 o 14 0 0 95720.35 97876.28 2425.32 o 16 0 0 38370.39 39127.12 1373.63 o 17 0 0 54642.93 55946.98 1781.43 o 18 0 0 703.97 1137.54 443.57 o 19 0 0 19174.89 18114.80 1008.76 o 20 0 0 21565.05 19595.75 1080.31 o 1 1 0 158126.78 131389.09 14419.58 o 2 1 0 87134.27 77469.12 760.16 o 3 1 0 6167.87 11005.71 100.54 o 4 1 0 19789.31 21377.96 191.81 o 5 1 0 18978.87 24590.09 221.75 o 6 1 0 2146.72 1113.47 78.22 o 7 1 0 40674.46 39985.55 314.08 o 8 1 0 117971.66 116374.88 856.36 o 9 1 0 114662.80 115094.75 910.03 o 10 1 0 14009.29 15226.15 228.88 o 11 1 0 6310.81 6191.99 225.71 o 12 1 0 761.61 1265.17 225.08 o 13 1 0 13462.46 16224.63 887.14 o 14 1 0 63459.12 63634.81 1062.86 o 15 1 0 65914.44 66556.52 1120.72 o 16 1 0 24822.97 26892.91 871.75 o 17 1 0 4700.74 6418.70 1831.51 o 18 1 0 157.24 432.84 283.30 o 19 1 0 17.29 169.46 400.64 o 0 2 0 6144.31 3194.52 93.27 o 1 2 0 1435.52 3499.77 70.19 o 2 2 0 8389.71 6234.97 87.15 o 3 2 0 10497.19 9418.54 121.65 o 4 2 0 13021.31 16586.63 239.77 o 5 2 0 6886.94 4440.20 97.74 o 6 2 0 2237.85 3053.90 95.46 o 7 2 0 816.40 1204.79 87.92 o 8 2 0 427.22 843.23 101.50 o 9 2 0 2043.23 1948.07 101.12 o 10 2 0 1388.18 1535.52 100.47 o 11 2 0 981.39 1194.16 118.30 o 12 2 0 16658.85 16207.17 417.02 o 13 2 0 1524.76 1090.62 237.61 o 14 2 0 1776.74 1445.18 407.80 o 15 2 0 6104.00 6474.68 600.97 o 16 2 0 20.45 1181.57 542.73 o 17 2 0 1530.85 1764.58 380.02 o 18 2 0 527.99 583.64 246.43 o 19 2 0 176.28 159.80 308.09 o 1 3 0 33786.23 39796.54 329.31 o 2 3 0 54223.66 48573.70 381.18 o 3 3 0 3707.72 3398.97 130.64 o 4 3 0 5184.05 5303.00 125.92 o 5 3 0 6336.24 6182.20 116.63 o 6 3 0 9672.74 8268.39 150.48 o 7 3 0 292.38 379.70 82.35 o 8 3 0 9119.23 9203.12 225.03 o 9 3 0 3355.41 3418.16 128.92 o 10 3 0 4455.16 4492.76 174.41 o 11 3 0 29980.57 29572.94 505.52 o 12 3 0 21715.36 22971.64 478.52 o 13 3 0 78.25 83.71 184.99 o 14 3 0 3915.37 3723.12 273.67 o 15 3 0 3152.34 3662.82 414.95 o 16 3 0 890.66 911.43 287.82 o 17 3 0 5792.77 5845.77 651.05 o 18 3 0 10919.69 10182.99 455.10 o 19 3 0 6605.15 6468.94 481.95 o 0 4 0 126051.76 111700.11 1377.72 o 1 4 0 1066.66 593.53 69.38 o 2 4 0 98044.33 96252.66 725.25 o 3 4 0 350472.88 344258.41 2503.09 o 4 4 0 185657.00 181884.83 1614.57 o 5 4 0 16889.78 17271.34 240.80 o 6 4 0 18700.17 20469.83 264.34 o 7 4 0 51926.95 51022.02 507.39 o 8 4 0 652.59 1059.70 96.24 o 9 4 0 108214.37 107769.17 962.10 o 10 4 0 183191.81 179510.55 1530.91 o 11 4 0 49315.24 49938.95 614.46 o 12 4 0 4317.61 4360.53 253.60 o 13 4 0 48863.09 47249.55 892.85 o 14 4 0 22931.77 23254.76 558.31 o 15 4 0 915.02 1369.12 240.85 o 16 4 0 23035.27 22665.66 591.63 o 17 4 0 35188.34 35473.30 968.69 o 18 4 0 5601.13 5779.95 470.15 o 19 4 0 12890.05 14292.53 546.08 o 1 5 0 74417.82 75420.39 632.64 o 2 5 0 10338.38 9265.08 178.63 o 3 5 0 6634.22 6233.07 151.71 o 4 5 0 46069.85 45584.35 469.04 o 5 5 0 68060.70 64852.37 714.23 o 6 5 0 86088.85 80888.84 779.35 o 7 5 0 30558.54 30498.62 395.16 o 8 5 0 3292.27 3950.34 188.27 o 9 5 0 216.61 626.44 131.23 o 10 5 0 39163.45 40780.55 459.79 o 11 5 0 96365.06 92254.63 1368.06 o 12 5 0 45841.61 46403.46 771.70 o 13 5 0 16739.89 16379.92 442.05 o 14 5 0 3509.32 3711.33 287.38 o 15 5 0 5006.54 4906.50 327.46 o 16 5 0 4371.82 5037.24 345.32 o 17 5 0 19129.89 18808.66 568.33 o 18 5 0 51053.12 50811.61 1247.01 o 19 5 0 30273.13 28502.19 972.99 o 0 6 0 118467.80 126165.95 1440.69 o 1 6 0 109850.88 103516.29 853.85 o 2 6 0 54720.23 56082.70 513.73 o 3 6 0 12346.27 11252.35 198.28 o 4 6 0 2971.41 3260.52 131.92 o 5 6 0 11640.18 11057.78 228.82 o 6 6 0 60306.83 58794.86 616.39 o 7 6 0 37659.87 35399.81 430.43 o 8 6 0 21947.71 21753.24 338.99 o 9 6 0 4973.70 4499.22 173.26 o 10 6 0 3137.99 3099.09 175.71 o 11 6 0 1948.67 2433.77 286.04 o 12 6 0 2145.43 2013.50 330.45 o 13 6 0 10608.81 10840.02 392.00 o 14 6 0 19927.66 20743.34 585.51 o 15 6 0 3699.67 3566.91 312.75 o 16 6 0 2141.64 1631.41 279.67 o 17 6 0 5024.14 5241.02 442.76 o 18 6 0 1369.03 1378.37 302.66 o 1 7 0 53.05 427.38 102.71 o 2 7 0 2763.00 3367.41 135.80 o 3 7 0 4206.59 3876.94 143.85 o 4 7 0 3291.12 3466.66 142.13 o 5 7 0 411.00 669.59 112.21 o 6 7 0 2879.89 3440.96 155.07 o 7 7 0 747.93 700.83 117.15 o 8 7 0 2589.54 2966.17 156.75 o 9 7 0 3602.22 2765.71 160.11 o 10 7 0 2021.13 2332.38 195.66 o 11 7 0 4563.96 3757.73 273.89 o 12 7 0 4997.49 4775.56 300.86 o 13 7 0 237.08 715.29 225.27 o 14 7 0 620.71 1052.02 240.47 o 15 7 0 1180.61 1283.75 266.20 o 16 7 0 6832.49 6470.04 400.49 o 17 7 0 1665.65 1090.87 298.53 o 18 7 0 1652.39 1624.08 327.36 o 19 7 0 2891.90 2997.67 651.05 o 0 8 0 81775.31 81597.49 1034.68 o 1 8 0 17886.71 18565.08 277.91 o 2 8 0 3081.26 3632.38 149.63 o 3 8 0 32426.59 32990.65 398.73 o 4 8 0 6242.64 5537.07 182.38 o 5 8 0 377.32 558.38 109.87 o 6 8 0 27164.12 25850.48 378.10 o 7 8 0 48908.46 48528.24 569.72 o 8 8 0 6410.36 5986.21 257.14 o 9 8 0 8347.67 8369.85 272.99 o 10 8 0 30145.68 28396.20 700.13 o 11 8 0 9989.41 10566.24 487.41 o 12 8 0 5207.23 5798.74 416.15 o 13 8 0 18810.34 19607.27 878.78 o 14 8 0 16510.88 16160.02 499.05 o 15 8 0 66.99 133.85 367.12 o 16 8 0 3025.11 3289.82 352.71 o 17 8 0 8362.55 8102.52 455.50 o 18 8 0 3148.88 3238.32 472.50 o 1 9 0 16321.85 16233.18 280.88 o 2 9 0 2817.15 2853.53 151.78 o 3 9 0 1195.05 846.99 122.02 o 4 9 0 719.24 1267.56 125.80 o 5 9 0 64.67 236.76 125.47 o 6 9 0 37.14 13.71 125.59 o 7 9 0 2215.63 2382.96 169.69 o 8 9 0 24427.70 21311.42 369.53 o 9 9 0 28060.49 28806.58 530.57 o 10 9 0 9514.30 8171.92 380.20 o 11 9 0 998.02 1147.63 253.80 o 12 9 0 2710.55 2385.73 290.97 o 13 9 0 3338.02 3228.26 314.20 o 14 9 0 9449.05 9746.93 461.16 o 15 9 0 8499.30 9194.12 463.63 o 16 9 0 9608.00 8431.55 467.90 o 17 9 0 4531.63 3998.88 396.91 o 0 10 0 2201.66 2042.33 228.18 o 1 10 0 2937.78 2811.47 163.62 o 2 10 0 23858.24 23444.79 350.46 o 3 10 0 142937.91 144633.58 1493.56 o 4 10 0 157710.41 161567.89 1617.47 o 5 10 0 26343.28 25851.87 474.87 o 6 10 0 2233.11 2394.35 179.17 o 7 10 0 59.77 -3.60 143.65 o 8 10 0 8044.67 7486.57 316.33 o 9 10 0 20405.84 20413.02 536.43 o 10 10 0 34640.39 35158.20 782.74 o 11 10 0 26817.81 25821.42 622.15 o 12 10 0 366.08 -6.63 233.19 o 13 10 0 5276.69 5740.50 395.06 o 14 10 0 5591.25 5895.27 405.95 o 15 10 0 1615.55 1802.54 458.59 o 16 10 0 10214.27 10835.92 734.22 o 17 10 0 7728.13 8170.26 844.21 o 1 11 0 2937.17 3045.80 203.48 o 2 11 0 9408.68 10581.11 329.24 o 3 11 0 610.28 475.71 153.08 o 4 11 0 21162.89 20042.55 360.53 o 5 11 0 59925.39 61358.95 819.20 o 6 11 0 12132.22 12530.77 314.65 o 7 11 0 131.69 113.55 169.06 o 8 11 0 450.76 1004.75 243.25 o 9 11 0 540.78 902.70 253.14 o 10 11 0 12091.08 11502.23 461.50 o 11 11 0 36034.04 34588.98 741.57 o 12 11 0 37916.05 37279.58 842.45 o 13 11 0 20909.85 21590.59 649.65 o 14 11 0 823.98 1058.86 338.94 o 15 11 0 186.97 285.57 290.50 o 16 11 0 1952.98 1823.40 455.22 o 0 12 0 16413.82 17040.77 500.02 o 1 12 0 15860.50 17069.71 352.49 o 2 12 0 4510.11 4128.85 217.89 o 3 12 0 313.19 308.91 182.31 o 4 12 0 694.83 707.70 173.08 o 5 12 0 3106.88 3284.74 217.66 o 6 12 0 2080.53 2002.54 214.59 o 7 12 0 8125.28 7944.92 392.42 o 8 12 0 2455.58 2028.19 296.44 o 9 12 0 3507.23 2868.42 321.85 o 10 12 0 4.43 220.41 323.45 o 11 12 0 1068.34 235.56 273.67 o 12 12 0 458.42 149.30 293.19 o 13 12 0 3637.69 3159.55 459.30 o 14 12 0 1700.35 1554.64 408.59 o 15 12 0 479.20 442.92 310.62 o 1 13 0 6.66 -164.03 164.03 o 2 13 0 140.21 -90.61 168.22 o 3 13 0 469.03 13.55 173.01 o 4 13 0 28.65 214.27 174.02 o 5 13 0 840.81 954.14 205.86 o 6 13 0 10.27 -204.30 204.30 o 7 13 0 260.90 -232.84 254.56 o 8 13 0 22.51 -257.96 257.96 o 9 13 0 1.45 -259.96 259.96 o 10 13 0 625.05 390.67 293.10 o 11 13 0 137.67 -81.09 276.69 o 12 13 0 271.85 754.73 297.23 o 13 13 0 418.99 411.36 300.88 o 14 13 0 354.04 202.15 318.53 o 0 14 0 52045.73 54189.39 973.91 o 1 14 0 30892.16 32540.43 541.11 o 2 14 0 1849.03 1871.45 332.03 o 3 14 0 15439.82 17018.73 558.61 o 4 14 0 9220.04 8552.48 349.97 o 5 14 0 7398.27 7197.29 430.69 o 6 14 0 58395.02 59421.02 1152.56 o 7 14 0 40135.57 41198.21 866.18 o 8 14 0 6536.97 6504.72 636.07 o 9 14 0 1469.30 1075.12 323.54 o 10 14 0 9761.68 8704.76 513.83 o 11 14 0 5937.97 5641.52 444.37 o 12 14 0 3136.19 3176.37 408.03 o 13 14 0 23304.98 22512.60 1352.91 o 1 15 0 17211.88 17842.70 448.98 o 2 15 0 35530.29 38833.43 947.06 o 3 15 0 8063.07 8169.32 423.80 o 4 15 0 6578.44 7094.97 385.92 o 5 15 0 20398.88 21626.23 650.19 o 6 15 0 970.93 697.29 292.83 o 7 15 0 16917.36 16462.98 632.30 o 8 15 0 42522.64 42809.09 1812.17 o 9 15 0 29336.86 29855.90 1845.82 o 10 15 0 6599.36 6268.71 483.75 o 11 15 0 614.90 609.67 513.00 o 12 15 0 1996.65 1501.92 533.00 o 0 16 0 7772.02 9630.42 1226.97 o 1 16 0 10559.39 11104.21 426.03 o 2 16 0 7674.92 8525.35 446.92 o 3 16 0 3826.08 3265.43 407.42 o 4 16 0 4433.92 5090.80 414.72 o 5 16 0 12686.94 12363.60 595.72 o 6 16 0 17318.99 18040.27 682.67 o 7 16 0 9091.17 9806.99 1123.45 o 8 16 0 3444.46 2749.85 584.07 o 9 16 0 1192.60 864.29 341.79 o 10 16 0 1541.36 1930.58 389.46 o 1 17 0 657.59 361.25 306.69 o 2 17 0 1195.69 1158.75 421.85 o 3 17 0 169.09 -399.83 416.71 o 4 17 0 48.73 -143.50 315.93 o 5 17 0 77.92 135.27 482.12 o 6 17 0 880.22 645.63 338.04 o 7 17 0 2767.09 1616.51 383.96 o 8 17 0 4597.32 3205.47 549.81 o 1 18 0 5762.65 4249.68 786.98 o 2 18 0 1679.56 1564.91 460.03 o 3 18 0 16378.25 17849.77 1402.25 o 4 18 0 10781.23 11547.82 766.41 o 5 18 0 11.34 -41.28 423.69 o -20 1 1 866.28 711.78 341.22 o -19 1 1 2233.02 2490.05 376.86 o -18 1 1 4061.79 3875.24 547.31 o -17 1 1 256.15 603.50 536.58 o -16 1 1 38503.85 39099.00 1296.88 o -15 1 1 57565.84 57257.09 1005.00 o -14 1 1 44590.87 43088.84 803.89 o -13 1 1 1600.95 1625.73 199.45 o -12 1 1 2212.65 2485.11 156.70 o -11 1 1 1378.44 1488.69 116.15 o -10 1 1 13116.21 13701.99 221.43 o -9 1 1 91513.89 91386.04 950.15 o -8 1 1 169412.09 165384.27 1287.59 o -7 1 1 36648.03 39001.64 369.81 o -6 1 1 11975.01 11744.75 163.53 o -5 1 1 32684.95 34255.90 295.66 o -4 1 1 25.91 131.38 41.53 o -3 1 1 61174.69 70110.77 488.76 o -2 1 1 130353.59 134464.98 1864.87 o -1 1 1 218840.36 206444.02 3695.23 o 0 1 1 23615.18 18954.38 906.63 o 1 1 1 64877.41 55761.01 1134.76 o 2 1 1 34423.85 35998.30 248.40 o 3 1 1 9935.39 9054.01 121.89 o 4 1 1 41439.66 39004.13 283.45 o 5 1 1 9388.04 10255.13 151.87 o 6 1 1 9003.55 7979.80 114.45 o 7 1 1 673.32 1004.04 61.89 o 8 1 1 86124.19 83667.05 620.86 o 9 1 1 59650.28 61100.98 496.05 o 10 1 1 2491.13 2936.79 124.61 o 11 1 1 30593.00 30074.56 729.02 o 12 1 1 12067.37 12467.06 468.09 o 13 1 1 17.70 315.31 207.23 o 14 1 1 13076.55 13405.25 601.54 o 15 1 1 39994.81 40070.47 1176.79 o 16 1 1 42289.67 42278.39 1440.89 o 17 1 1 331.01 295.85 222.82 o 18 1 1 10196.35 9943.15 1169.74 o 19 1 1 667.57 783.94 454.30 o -20 2 1 2484.91 2361.05 397.10 o -19 2 1 929.93 821.21 328.71 o -18 2 1 9034.42 9462.78 444.71 o -17 2 1 23545.79 23372.26 619.50 o -16 2 1 11337.59 12118.09 495.45 o -15 2 1 2289.45 2425.32 457.88 o -14 2 1 567.45 469.51 243.25 o -13 2 1 116.22 146.66 197.30 o -12 2 1 1372.55 1375.73 139.05 o -11 2 1 3162.85 3158.74 133.43 o -10 2 1 20360.32 18724.03 269.01 o -9 2 1 4720.61 6247.95 209.59 o -8 2 1 5415.48 5836.96 170.00 o -7 2 1 19663.96 19466.99 248.05 o -6 2 1 22697.78 20725.39 240.90 o -5 2 1 15842.33 15375.30 209.42 o -4 2 1 8752.98 10234.78 147.86 o -3 2 1 1257.86 2365.25 72.41 o -2 2 1 50667.10 39480.86 309.65 o -1 2 1 107793.51 107281.80 1130.47 o 0 2 1 60636.30 70315.84 721.16 o 1 2 1 30715.27 32322.19 241.44 o 2 2 1 42952.68 36941.84 270.03 o 3 2 1 51454.41 51306.06 412.82 o 4 2 1 15406.02 16580.99 168.22 o 5 2 1 52741.40 53530.64 431.38 o 6 2 1 92373.48 82980.15 623.92 o 7 2 1 57723.88 60603.05 544.05 o 8 2 1 10414.02 9340.90 177.95 o 9 2 1 4640.28 4186.52 194.44 o 10 2 1 13371.19 13306.07 251.81 o 11 2 1 28671.45 29398.44 525.91 o 12 2 1 35805.51 33333.65 585.08 o 13 2 1 56962.74 56169.14 1216.45 o 14 2 1 16106.02 16162.67 558.85 o 15 2 1 7539.88 8367.75 672.51 o 16 2 1 799.56 994.45 414.95 o 17 2 1 2764.85 2611.55 284.95 o 18 2 1 6080.74 6560.27 401.40 o 19 2 1 10867.35 10254.65 641.90 o -20 3 1 3235.27 3045.28 346.31 o -19 3 1 11116.78 11542.59 505.13 o -18 3 1 14613.64 14843.14 525.82 o -17 3 1 10818.63 11089.50 565.19 o -16 3 1 5900.71 5951.92 429.92 o -15 3 1 5410.15 4870.68 381.92 o -14 3 1 12601.74 11943.05 463.15 o -13 3 1 45975.61 48233.95 841.36 o -12 3 1 48568.26 45963.78 1005.79 o -11 3 1 69794.41 67851.64 727.05 o -10 3 1 30056.39 31565.35 489.87 o -9 3 1 6422.41 6027.02 165.79 o -8 3 1 12862.35 11910.88 209.80 o -7 3 1 22448.59 24374.91 289.56 o -6 3 1 84277.84 80914.98 726.67 o -5 3 1 126602.66 125582.72 1062.10 o -4 3 1 89547.71 80820.51 705.61 o -3 3 1 21551.30 24502.22 363.70 o -2 3 1 44498.66 44643.46 339.54 o -1 3 1 7593.86 9606.27 112.59 o 0 3 1 47939.32 44488.20 374.56 o 1 3 1 65736.20 72784.12 523.04 o 2 3 1 75174.11 69546.95 536.36 o 3 3 1 17774.29 17599.91 185.26 o 4 3 1 7297.22 5866.01 111.95 o 5 3 1 15820.55 14026.09 164.94 o 6 3 1 88.30 342.18 63.15 o 7 3 1 2041.99 2871.42 111.17 o 8 3 1 12519.77 14343.04 218.48 o 9 3 1 17731.03 16642.44 244.62 o 10 3 1 2814.36 2729.47 153.34 o 11 3 1 8401.25 8334.37 296.05 o 12 3 1 15511.91 15177.35 395.50 o 13 3 1 37845.84 40304.77 691.09 o 14 3 1 5372.34 5425.27 301.13 o 15 3 1 1.41 -221.78 232.71 o 16 3 1 1102.88 1069.26 288.22 o 17 3 1 2242.51 2668.87 353.69 o 18 3 1 13736.37 13890.96 510.34 o 19 3 1 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