#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2202022.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_2202022_Fobs loop_ _publ_author_name 'Sun, Shih-Sheng' 'Tran, Dat T.' 'Zavalij, Peter Y.' 'Oliver, Scott R. J.' 'Lees, Alistair J.' _publ_section_title ; A dinuclear rhenium complex, {[(C~18~H~24~N~2~)Re(CO)~3~]~2~(\m-C~12~H~12~N~2~)}(PF~6~)~2~·2CH~2~Cl~2~ ; _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m134 _journal_page_last m136 _journal_volume 59 _journal_year 2003 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 95.695 _cell_angle_gamma 90.000 _cell_length_a 12.0280 _cell_length_b 10.2060 _cell_length_c 26.1366 _exptl_crystal_F_000 1692.00 _reflns_d_resolution_high 0.7500 _[local]_cod_data_source_file lh6039Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' as in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 385.02 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -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 86477.73 102108.67 873.65 o 4 0 0 20897.59 21334.80 273.96 o 6 0 0 18568.78 19721.69 333.08 o 8 0 0 10383.46 10679.67 317.19 o 10 0 0 6409.61 6676.29 324.67 o 12 0 0 12011.79 11663.06 299.11 o 14 0 0 8483.10 8865.88 446.22 o 1 1 0 2942.43 3236.17 63.83 o 2 1 0 97569.52 119689.43 1515.54 o 3 1 0 8041.59 6522.96 85.34 o 4 1 0 44505.98 43004.73 247.14 o 5 1 0 1047.82 632.55 26.35 o 6 1 0 27872.77 30491.05 298.76 o 7 1 0 1686.99 1276.90 42.93 o 8 1 0 18577.13 18309.78 226.35 o 9 1 0 795.72 731.19 43.38 o 10 1 0 11265.05 11183.41 205.06 o 11 1 0 453.52 481.69 55.44 o 12 1 0 2574.44 2473.58 93.33 o 13 1 0 473.51 485.20 55.02 o 14 1 0 48.62 46.35 50.46 o 15 1 0 42.36 48.42 53.73 o 1 2 0 13911.03 15555.13 137.70 o 3 2 0 77154.95 76320.68 611.32 o 4 2 0 15383.64 17624.61 192.86 o 5 2 0 1022.87 1406.63 41.88 o 6 2 0 26.07 105.19 17.08 o 7 2 0 123.28 138.16 18.85 o 8 2 0 1954.07 1807.11 54.79 o 9 2 0 2616.69 2789.58 83.04 o 10 2 0 1506.10 1666.23 60.44 o 11 2 0 2167.97 2072.02 100.80 o 12 2 0 8259.03 8579.05 226.24 o 13 2 0 2764.15 2498.39 126.69 o 14 2 0 7600.48 7284.61 245.79 o 15 2 0 2245.56 2496.79 131.27 o 1 3 0 2833.70 1378.57 38.64 o 2 3 0 11397.32 12444.03 132.92 o 3 3 0 461.37 536.48 25.14 o 4 3 0 20702.71 24867.43 206.66 o 5 3 0 10765.23 12326.35 169.03 o 6 3 0 7058.56 7394.78 135.56 o 7 3 0 22701.93 21145.58 273.30 o 8 3 0 6651.99 6267.69 294.55 o 9 3 0 230.40 369.72 35.06 o 10 3 0 7040.56 6667.41 215.15 o 11 3 0 3854.95 3520.98 129.66 o 12 3 0 892.89 765.48 61.78 o 13 3 0 132.27 81.58 65.41 o 14 3 0 0.14 32.69 51.88 o 15 3 0 330.53 532.84 80.99 o 0 4 0 480.33 1007.19 87.72 o 1 4 0 14378.23 17638.02 229.18 o 2 4 0 16973.15 17330.89 144.27 o 3 4 0 23680.57 24671.95 202.00 o 4 4 0 2325.11 1892.97 42.25 o 5 4 0 7368.93 8359.93 111.78 o 6 4 0 140.16 203.24 23.94 o 7 4 0 124.78 151.77 24.95 o 8 4 0 41.49 73.59 29.41 o 9 4 0 913.85 1041.07 58.87 o 10 4 0 1219.37 1268.87 107.18 o 11 4 0 5395.27 5423.04 250.54 o 12 4 0 2244.89 2076.10 93.24 o 13 4 0 5384.12 4866.23 162.37 o 14 4 0 1942.49 1846.55 116.35 o 15 4 0 3370.28 3577.46 166.24 o 1 5 0 3087.21 3085.61 59.32 o 2 5 0 946.01 805.46 29.29 o 3 5 0 15058.01 15953.42 191.80 o 4 5 0 215.25 313.20 35.06 o 5 5 0 27130.40 29191.09 514.19 o 6 5 0 3076.66 2764.63 81.88 o 7 5 0 35950.93 33942.10 368.29 o 8 5 0 360.34 479.02 91.93 o 9 5 0 10210.09 9592.69 172.74 o 10 5 0 17.94 47.50 42.56 o 11 5 0 1990.81 2019.44 95.60 o 12 5 0 591.55 785.69 68.30 o 13 5 0 268.68 241.03 57.71 o 14 5 0 1.20 -52.08 52.08 o 0 6 0 9.03 74.66 27.08 o 1 6 0 53877.56 54796.42 439.09 o 2 6 0 335.39 369.29 26.58 o 3 6 0 22671.17 21455.08 237.48 o 4 6 0 383.31 369.40 24.36 o 5 6 0 5201.89 4930.61 86.79 o 6 6 0 91.01 142.00 31.93 o 7 6 0 125.38 68.85 25.46 o 8 6 0 495.08 576.29 58.15 o 9 6 0 12423.61 12095.10 213.50 o 10 6 0 2065.82 2277.01 90.87 o 11 6 0 10016.74 9773.36 208.76 o 12 6 0 12.00 -33.85 42.75 o 13 6 0 4989.09 5017.50 168.55 o 14 6 0 11.36 86.34 55.81 o 1 7 0 1215.75 1220.78 41.15 o 2 7 0 1219.02 1056.56 38.83 o 3 7 0 15610.57 15744.29 172.45 o 4 7 0 5255.46 4383.16 130.21 o 5 7 0 22595.97 21681.24 232.36 o 6 7 0 2736.26 2314.81 86.06 o 7 7 0 19499.30 18441.94 294.33 o 8 7 0 1083.94 1098.90 80.25 o 9 7 0 17149.26 17229.72 278.84 o 10 7 0 195.23 231.84 47.30 o 11 7 0 1775.67 1883.68 90.08 o 12 7 0 202.29 260.15 55.51 o 13 7 0 127.74 149.01 58.68 o 0 8 0 14537.79 12993.62 235.37 o 1 8 0 19965.07 19917.45 245.16 o 2 8 0 7621.28 7491.52 171.01 o 3 8 0 15456.03 14361.91 548.75 o 4 8 0 1400.40 1382.27 78.91 o 5 8 0 3760.78 3631.11 120.26 o 6 8 0 6.91 -2.22 30.20 o 7 8 0 274.58 289.28 54.90 o 8 8 0 371.71 309.24 61.60 o 9 8 0 2337.37 2390.94 91.81 o 10 8 0 1517.32 1464.19 89.15 o 11 8 0 6610.08 6621.41 360.47 o 12 8 0 537.35 581.01 93.55 o 1 9 0 583.35 613.09 43.62 o 2 9 0 555.08 485.36 39.24 o 3 9 0 2782.58 2837.39 93.72 o 4 9 0 8795.66 8273.81 152.28 o 5 9 0 5349.12 5138.93 133.93 o 6 9 0 7781.07 7258.83 178.51 o 7 9 0 6003.85 5385.72 131.95 o 8 9 0 3741.35 3650.01 113.72 o 9 9 0 5568.00 5371.98 144.06 o 10 9 0 1847.64 1720.34 94.64 o 11 9 0 1118.75 891.03 77.07 o 0 10 0 4377.64 3691.14 119.02 o 1 10 0 4697.33 4997.90 142.84 o 2 10 0 8627.08 8228.75 136.68 o 3 10 0 2885.01 2587.37 105.05 o 4 10 0 3609.43 3477.91 97.42 o 5 10 0 1222.82 1282.91 67.21 o 6 10 0 17.74 4.92 48.29 o 7 10 0 243.61 239.37 63.51 o 8 10 0 631.69 517.83 70.02 o 9 10 0 300.37 342.70 59.59 o 10 10 0 2253.33 2549.00 132.25 o 1 11 0 263.36 304.55 42.35 o 2 11 0 3529.87 3748.86 116.51 o 3 11 0 50.64 142.96 38.52 o 4 11 0 5532.80 5129.98 130.14 o 5 11 0 179.12 257.52 65.30 o 6 11 0 9219.24 8764.00 304.74 o 7 11 0 1277.28 1408.70 110.76 o 8 11 0 5619.39 5924.92 213.00 o 9 11 0 556.45 689.25 104.13 o 0 12 0 11504.14 11540.37 422.20 o 1 12 0 29.20 58.98 46.74 o 2 12 0 9781.72 10749.50 237.49 o 3 12 0 45.87 96.90 54.20 o 4 12 0 4785.88 4954.56 185.01 o 5 12 0 618.75 777.68 88.49 o 6 12 0 303.15 185.35 106.05 o 7 12 0 36.65 50.52 77.45 o 1 13 0 11.82 -62.48 112.09 o 2 13 0 978.67 1207.27 204.61 o 3 13 0 1079.28 1266.87 121.42 o 4 13 0 5434.02 5673.11 361.35 o -15 0 1 3208.36 2995.38 254.75 o -13 0 1 21870.98 22634.31 733.53 o -11 0 1 28296.06 28774.32 579.00 o -9 0 1 19115.62 18968.52 427.29 o -7 0 1 5371.80 4397.92 152.47 o -5 0 1 11483.09 12463.60 237.21 o -3 0 1 15435.27 15762.68 340.24 o -1 0 1 65861.50 82707.86 3425.24 o 1 0 1 107641.51 123158.34 591.84 o 3 0 1 47910.98 51462.80 633.89 o 5 0 1 47749.52 50503.63 435.48 o 7 0 1 17671.59 15226.52 257.82 o 9 0 1 287.50 393.28 49.80 o 11 0 1 6244.40 5837.73 264.70 o 13 0 1 8681.04 7714.31 299.90 o 15 0 1 9772.00 9771.59 551.61 o -15 1 1 3883.41 3884.40 167.54 o -14 1 1 23.86 82.15 51.35 o -13 1 1 13.88 31.72 42.81 o -12 1 1 25.90 35.01 38.95 o -11 1 1 4219.78 3920.39 100.88 o -10 1 1 424.57 495.31 58.11 o -9 1 1 24524.34 23616.51 283.88 o -8 1 1 2607.85 2452.53 71.90 o -7 1 1 47150.00 47343.64 382.40 o -6 1 1 59.78 61.06 15.97 o -5 1 1 49500.26 55202.18 441.64 o -4 1 1 3920.77 3037.96 53.04 o -3 1 1 23119.62 19981.66 235.55 o -2 1 1 92.73 94.40 15.51 o -1 1 1 272.87 458.51 53.76 o 0 1 1 3001.24 2852.96 37.99 o 1 1 1 15.21 -0.87 44.66 o 2 1 1 2704.16 1829.89 63.80 o 3 1 1 973.24 387.07 22.84 o 4 1 1 13.10 145.41 13.39 o 5 1 1 44616.88 46880.38 400.63 o 6 1 1 2018.14 2262.09 50.47 o 7 1 1 29534.91 31347.51 275.18 o 8 1 1 3382.14 3187.62 84.11 o 9 1 1 32323.78 32067.31 323.94 o 10 1 1 1934.28 1757.62 99.73 o 11 1 1 18093.45 18364.91 445.85 o 12 1 1 993.60 1018.10 69.25 o 13 1 1 2377.04 2154.75 95.09 o 14 1 1 157.14 105.45 91.44 o 15 1 1 147.41 41.19 53.56 o -15 2 1 4450.69 4107.04 177.90 o -14 2 1 3195.46 3200.62 184.29 o -13 2 1 9326.75 8693.91 390.63 o -12 2 1 2509.94 2613.16 118.60 o -11 2 1 12421.55 12063.62 195.38 o -10 2 1 10076.32 9403.33 165.95 o -9 2 1 5359.79 5373.79 120.10 o -8 2 1 1424.74 1428.67 44.31 o -7 2 1 3432.22 3512.96 75.67 o -6 2 1 69.72 121.14 17.33 o -5 2 1 1089.60 589.29 25.96 o -4 2 1 54.12 313.91 18.36 o -3 2 1 18947.69 18951.08 257.80 o -2 2 1 55004.22 56885.06 417.83 o -1 2 1 24120.86 32476.01 213.39 o 0 2 1 360.06 257.70 12.56 o 1 2 1 5759.55 4926.10 82.47 o 2 2 1 3396.42 4276.78 77.45 o 3 2 1 43788.10 52109.35 291.28 o 4 2 1 21860.87 21118.00 270.16 o 5 2 1 13005.09 14751.21 171.16 o 6 2 1 217.33 191.76 23.67 o 7 2 1 262.46 201.98 20.99 o 8 2 1 2510.10 2343.27 76.04 o 9 2 1 426.14 402.65 39.66 o 10 2 1 2318.83 2212.91 74.85 o 11 2 1 3145.77 3333.41 92.92 o 12 2 1 3334.85 3403.07 117.12 o 13 2 1 6379.63 6590.43 223.81 o 14 2 1 3151.63 2932.77 229.92 o 15 2 1 7518.58 7380.79 319.67 o -15 3 1 301.36 360.54 72.84 o -14 3 1 556.86 752.12 90.94 o -13 3 1 181.39 91.48 62.77 o -12 3 1 50.11 65.18 35.32 o -11 3 1 4202.52 4304.64 135.87 o -10 3 1 2322.49 2208.34 80.10 o -9 3 1 21874.74 20973.56 260.66 o -8 3 1 6683.57 6969.38 124.18 o -7 3 1 28310.05 28637.13 362.40 o -6 3 1 16481.98 15970.07 266.03 o -5 3 1 22413.01 24053.68 234.97 o -4 3 1 17155.98 18652.63 203.71 o -3 3 1 36761.88 44553.11 582.84 o -2 3 1 228.33 968.06 28.57 o -1 3 1 6660.72 8645.64 120.47 o 0 3 1 2252.18 3825.51 59.54 o 1 3 1 35.85 49.31 18.07 o 2 3 1 7662.38 4756.78 64.08 o 3 3 1 14620.26 14443.17 142.64 o 4 3 1 20982.38 20857.71 205.79 o 5 3 1 29648.04 30237.03 250.42 o 6 3 1 10446.01 10715.87 160.96 o 7 3 1 30995.14 31796.60 345.66 o 8 3 1 16887.04 15836.86 209.40 o 9 3 1 8099.16 8150.70 146.52 o 10 3 1 9086.00 8684.19 322.38 o 11 3 1 3617.82 3062.35 88.60 o 12 3 1 2228.84 2305.61 95.44 o 13 3 1 2061.73 1797.41 103.94 o 14 3 1 958.02 1080.69 147.14 o 15 3 1 25.95 -48.73 52.37 o -15 4 1 1470.31 1431.07 118.81 o -14 4 1 5841.44 5973.59 255.80 o -13 4 1 4097.38 3906.53 138.02 o -12 4 1 7475.70 6905.79 195.82 o -11 4 1 3222.55 3126.59 136.80 o -10 4 1 9416.52 8552.12 173.82 o -9 4 1 3553.79 3483.79 109.53 o -8 4 1 2313.51 2311.58 69.28 o -7 4 1 739.95 946.37 43.38 o -6 4 1 1183.09 971.95 37.30 o -5 4 1 360.84 337.45 21.28 o -4 4 1 1547.58 1409.48 36.88 o -3 4 1 349.95 374.02 27.47 o -2 4 1 24541.46 25175.31 247.15 o -1 4 1 1840.81 1583.08 46.00 o 0 4 1 12642.34 13169.52 192.45 o 1 4 1 178.53 431.38 18.42 o 2 4 1 27713.07 31519.86 202.79 o 3 4 1 25961.96 27852.71 247.70 o 4 4 1 21063.69 21665.34 185.64 o 5 4 1 4670.37 4440.37 88.50 o 6 4 1 3490.45 3720.09 77.80 o 7 4 1 10.38 42.02 23.29 o 8 4 1 1420.77 1444.02 64.68 o 9 4 1 59.13 25.34 27.91 o 10 4 1 645.00 744.39 56.49 o 11 4 1 243.90 322.45 58.71 o 12 4 1 8925.83 9425.99 249.41 o 13 4 1 1286.43 1348.96 101.40 o 14 4 1 5480.22 5299.83 401.39 o 15 4 1 1129.23 1036.15 105.26 o -14 5 1 841.10 894.52 135.31 o -13 5 1 38.58 -19.85 42.21 o -12 5 1 788.55 765.79 66.81 o -11 5 1 956.28 1061.70 75.07 o -10 5 1 5214.06 5215.85 128.53 o -9 5 1 645.78 701.14 54.87 o -8 5 1 27181.73 25688.86 285.60 o -7 5 1 4269.60 3828.31 91.94 o -6 5 1 49141.35 49898.68 501.91 o -5 5 1 10506.24 9320.82 187.68 o -4 5 1 45055.04 47167.52 303.56 o -3 5 1 164.17 278.20 20.96 o -2 5 1 9742.37 9707.29 106.36 o -1 5 1 9978.51 9179.27 124.69 o 0 5 1 1528.44 1884.39 48.69 o 1 5 1 4872.68 4165.34 96.46 o 2 5 1 857.65 955.81 32.07 o 3 5 1 201.95 231.45 20.99 o 4 5 1 12816.35 13490.09 153.80 o 5 5 1 2345.97 2726.82 57.60 o 6 5 1 26036.40 26635.59 255.73 o 7 5 1 2609.83 2609.09 87.89 o 8 5 1 18278.88 17478.77 332.52 o 9 5 1 124.84 117.57 39.60 o 10 5 1 24372.22 23855.19 526.01 o 11 5 1 413.29 362.00 55.06 o 12 5 1 6880.97 6843.81 198.58 o 13 5 1 786.38 989.28 80.05 o 14 5 1 419.51 456.87 75.51 o -14 6 1 8220.96 7747.73 230.07 o -13 6 1 6.37 14.52 46.00 o -12 6 1 11674.17 12362.70 317.17 o -11 6 1 174.37 178.71 62.63 o -10 6 1 14452.31 14093.59 241.99 o -9 6 1 762.88 849.25 60.96 o -8 6 1 7554.74 7816.51 164.60 o -7 6 1 54.57 31.01 26.20 o -6 6 1 436.38 525.55 42.05 o -5 6 1 575.44 611.59 31.40 o -4 6 1 9784.25 10244.09 132.38 o -3 6 1 4281.66 4122.59 70.54 o -2 6 1 10621.10 11270.72 209.17 o -1 6 1 11.00 6.87 16.89 o 0 6 1 24046.52 24725.17 198.37 o 1 6 1 57.10 80.74 20.40 o 2 6 1 15279.27 15277.89 168.03 o 3 6 1 890.82 710.14 32.09 o 4 6 1 18645.18 18062.82 197.98 o 5 6 1 1030.48 874.27 36.82 o 6 6 1 12582.89 12395.59 185.82 o 7 6 1 1335.34 1354.87 55.62 o 8 6 1 144.23 153.46 34.78 o 9 6 1 541.41 498.63 64.91 o 10 6 1 785.54 742.07 60.74 o 11 6 1 3.83 53.92 44.06 o 12 6 1 7060.97 6548.39 228.09 o 13 6 1 38.71 -43.33 43.46 o 14 6 1 9819.62 10277.20 331.21 o -13 7 1 266.36 350.68 66.20 o -12 7 1 793.24 817.49 104.85 o -11 7 1 62.09 13.18 44.44 o -10 7 1 5742.06 5478.19 196.24 o -9 7 1 2972.21 2738.55 94.88 o -8 7 1 26915.13 26123.26 371.97 o -7 7 1 2670.82 2780.13 149.48 o -6 7 1 19694.25 20118.46 245.04 o -5 7 1 1697.11 1708.09 94.75 o -4 7 1 22955.16 22725.19 365.42 o -3 7 1 1556.70 1321.51 39.50 o -2 7 1 16133.46 15628.17 169.73 o -1 7 1 86.65 63.04 18.80 o 0 7 1 1425.82 1510.32 53.71 o 1 7 1 14.59 4.01 15.55 o 2 7 1 288.17 350.81 27.62 o 3 7 1 314.27 302.67 26.95 o 4 7 1 2753.33 2673.74 88.67 o 5 7 1 152.02 224.64 29.68 o 6 7 1 13990.17 13054.67 257.76 o 7 7 1 480.09 515.54 63.85 o 8 7 1 17461.83 16946.28 274.06 o 9 7 1 3290.23 3347.68 104.03 o 10 7 1 17361.73 17570.49 273.17 o 11 7 1 1331.65 1390.59 83.07 o 12 7 1 5940.22 6137.38 190.84 o 13 7 1 387.04 365.64 63.76 o -12 8 1 8525.70 8732.97 249.56 o -11 8 1 4413.65 4344.99 139.36 o -10 8 1 4326.11 3995.39 128.54 o -9 8 1 3399.69 3794.53 120.35 o -8 8 1 2397.58 2344.07 127.85 o -7 8 1 247.43 178.25 51.47 o -6 8 1 293.40 417.64 51.12 o -5 8 1 1163.38 1077.06 72.42 o -4 8 1 3903.87 3566.02 140.81 o -3 8 1 1107.81 1144.63 39.14 o -2 8 1 9992.98 9964.73 148.39 o -1 8 1 7678.44 7009.96 125.81 o 0 8 1 25976.28 25890.13 326.91 o 1 8 1 7332.73 6710.66 106.47 o 2 8 1 13709.99 13593.17 179.17 o 3 8 1 2245.70 2015.84 55.41 o 4 8 1 5213.97 5347.11 97.80 o 5 8 1 1224.56 1239.46 126.72 o 6 8 1 5017.22 5035.21 145.50 o 7 8 1 5072.44 5364.14 125.43 o 8 8 1 8.23 42.29 39.60 o 9 8 1 69.60 40.25 69.24 o 10 8 1 859.39 1041.27 83.47 o 11 8 1 132.24 139.11 52.72 o 12 8 1 3709.13 3529.17 138.77 o -12 9 1 170.57 220.45 61.85 o 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