#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/28/2012837.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_2012837_Fobs loop_ _publ_author_name 'Bowes, Katharine F.' 'Glidewell, Christopher' 'Low, John N.' _publ_section_title ; Tetrameric triphenylsilanol, (Ph~3~SiOH)~4~, and the adduct (Ph~3~SiOH)~2~--dimethyl sulfoxide, both at 120K, and the adduct (Ph~3~SiOH)~4~--1,4-dioxan at 150K: interplay of O---H···O and C---H···\p(arene) interactions ; _journal_issue 7 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o409 _journal_page_last o415 _journal_volume 58 _journal_year 2002 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 96.131 _cell_angle_gamma 90.000 _cell_length_a 16.8842 _cell_length_b 8.5391 _cell_length_c 23.7053 _exptl_crystal_F_000 1336.00 _reflns_d_resolution_high 0.7704 _[local]_cod_data_source_file sk1558IIsup3.hkl _[local]_cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' 227 - SHELXL C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 309.87 _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, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -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 4 0 0 20330.06 19510.92 328.95 o 6 0 0 579.32 539.43 16.02 o 8 0 0 17556.17 17112.30 343.61 o 10 0 0 774.31 888.34 18.14 o 12 0 0 77.88 73.30 16.16 o 14 0 0 659.94 627.23 18.74 o 16 0 0 788.70 850.92 35.09 o 18 0 0 2858.87 3106.91 156.26 o 3 1 0 39831.15 36335.85 442.74 o 5 1 0 6062.48 5797.83 72.38 o 7 1 0 13541.71 13930.87 179.01 o 9 1 0 747.69 729.35 12.30 o 11 1 0 6437.49 6600.05 94.42 o 13 1 0 794.89 779.97 19.96 o 15 1 0 1905.82 1902.61 42.36 o 17 1 0 51.29 43.09 17.62 o 19 1 0 1673.25 1566.05 83.47 o 21 1 0 0.88 0.00 128.23 o 0 2 0 27574.13 27141.60 475.10 o 2 2 0 5935.83 5579.84 67.73 o 4 2 0 27889.17 27789.90 327.11 o 6 2 0 0.73 42.26 29.88 o 8 2 0 2557.38 2789.41 38.22 o 10 2 0 10.09 28.52 17.42 o 12 2 0 2147.09 2385.98 42.19 o 14 2 0 2820.52 2974.86 55.15 o 16 2 0 1557.33 1580.02 52.77 o 18 2 0 471.69 397.31 31.28 o 20 2 0 340.75 346.51 55.14 o 3 3 0 833.27 971.07 17.06 o 5 3 0 2479.11 2824.60 58.27 o 7 3 0 32.68 32.24 15.20 o 9 3 0 129.44 172.50 13.55 o 11 3 0 478.74 475.94 15.66 o 13 3 0 44.66 46.58 12.92 o 15 3 0 570.36 514.04 28.07 o 17 3 0 22.04 -4.30 20.32 o 19 3 0 11.46 21.49 56.19 o 0 4 0 1661.39 1870.75 43.79 o 2 4 0 533.20 588.12 13.64 o 4 4 0 2402.59 2636.57 43.95 o 6 4 0 600.80 514.19 23.76 o 8 4 0 12.76 17.23 13.59 o 10 4 0 0.13 -11.69 12.93 o 12 4 0 158.83 132.19 17.15 o 14 4 0 601.85 578.39 25.79 o 16 4 0 533.66 488.96 30.33 o 18 4 0 233.53 257.86 38.22 o 20 4 0 59.28 111.50 87.22 o 1 5 0 297.44 186.86 13.61 o 3 5 0 1045.55 921.93 27.27 o 5 5 0 132.02 107.85 13.65 o 7 5 0 6061.46 6120.27 113.16 o 9 5 0 2022.24 1872.15 52.08 o 11 5 0 438.46 440.48 35.10 o 13 5 0 0.01 -14.38 22.23 o 15 5 0 2298.64 2390.59 100.88 o 17 5 0 2.03 21.49 45.77 o 19 5 0 645.07 513.95 90.82 o 0 6 0 400.69 359.42 23.13 o 2 6 0 6.37 4.53 14.16 o 4 6 0 7509.63 7682.41 125.41 o 6 6 0 1975.43 2047.83 57.38 o 8 6 0 248.86 249.40 21.95 o 10 6 0 30.12 26.47 17.26 o 12 6 0 41.82 71.84 24.84 o 14 6 0 358.23 330.58 49.59 o 16 6 0 43.44 0.00 38.09 o 18 6 0 639.69 672.43 76.75 o 1 7 0 784.41 778.61 34.77 o 3 7 0 3633.98 3556.18 84.78 o 5 7 0 383.66 394.84 28.80 o 7 7 0 14.96 36.03 17.62 o 9 7 0 590.01 594.14 49.21 o 11 7 0 1886.81 2076.58 86.28 o 13 7 0 745.23 840.63 74.43 o 15 7 0 6.75 129.06 86.18 o 0 8 0 8003.49 8421.87 432.15 o 2 8 0 330.17 347.01 43.19 o 4 8 0 516.73 519.57 38.65 o 6 8 0 5.58 0.17 50.97 o 8 8 0 607.10 347.63 87.01 o 10 8 0 77.67 51.82 32.68 o 12 8 0 24.38 43.09 129.27 o 14 8 0 73.15 -86.18 86.18 o 1 9 0 1369.45 1492.64 91.55 o 5 9 0 446.50 412.47 43.30 o 9 9 0 350.99 258.90 55.21 o 11 9 0 87.12 94.56 71.67 o 0 10 0 3385.56 3637.48 227.80 o 2 10 0 88.57 43.30 86.60 o 6 10 0 292.75 199.62 72.12 o 8 10 0 300.17 279.98 91.26 o 1 11 0 11.63 151.54 91.85 o -21 1 1 9.77 0.10 61.08 o -19 1 1 720.96 682.70 40.93 o -17 1 1 1553.60 1457.66 57.14 o -15 1 1 811.08 773.83 21.10 o -13 1 1 4627.10 4730.67 73.01 o -11 1 1 7827.64 8216.06 98.45 o -9 1 1 8329.59 8672.34 103.79 o -7 1 1 2633.78 2886.91 51.85 o -5 1 1 2744.23 2248.25 28.02 o -3 1 1 3478.55 3149.10 38.82 o 3 1 1 21772.51 21260.48 275.49 o 5 1 1 19488.70 19241.58 241.93 o 7 1 1 1478.59 1801.64 28.83 o 9 1 1 9143.36 9886.18 165.31 o 11 1 1 1447.66 1411.82 28.71 o 13 1 1 85.35 66.15 12.93 o 15 1 1 102.90 112.31 12.38 o 17 1 1 11.46 -17.21 17.21 o 19 1 1 449.66 446.71 43.19 o -20 2 1 966.38 1082.67 88.85 o -18 2 1 13.52 -7.15 27.25 o -16 2 1 670.62 681.37 23.04 o -14 2 1 8.73 21.36 13.48 o -12 2 1 5470.17 5583.22 112.47 o -10 2 1 1.62 8.54 19.10 o -8 2 1 6067.31 6226.98 88.64 o -6 2 1 3575.11 3777.56 63.82 o -4 2 1 5945.31 6297.94 79.36 o -2 2 1 14902.67 13322.50 176.55 o 2 2 1 5670.07 5748.06 77.71 o 4 2 1 11989.46 11495.35 143.74 o 6 2 1 3512.28 2947.66 41.87 o 8 2 1 1.78 10.67 21.33 o 10 2 1 1843.26 1412.84 27.93 o 12 2 1 1449.42 1336.32 26.45 o 14 2 1 1138.11 1025.65 25.25 o 16 2 1 212.27 191.39 16.04 o 18 2 1 748.35 754.74 50.87 o 20 2 1 214.89 292.16 58.56 o -21 3 1 181.65 347.63 174.02 o -19 3 1 615.39 645.47 62.54 o -17 3 1 842.01 811.74 47.09 o -15 3 1 5.25 0.00 13.52 o -13 3 1 1054.18 1038.54 27.20 o -11 3 1 12.88 -14.89 14.89 o -9 3 1 1266.34 1008.12 23.55 o -7 3 1 4214.59 4360.89 63.17 o -5 3 1 4204.26 3864.63 58.21 o -3 3 1 13.20 10.82 21.65 o -1 3 1 84.62 119.43 16.25 o 1 3 1 105.09 151.75 17.51 o 3 3 1 2348.71 2054.68 28.85 o 5 3 1 6078.50 6327.01 85.61 o 7 3 1 4277.86 3799.85 56.66 o 9 3 1 665.98 704.28 14.41 o 11 3 1 2315.99 2275.33 45.44 o 13 3 1 497.59 435.32 17.67 o 15 3 1 2817.51 2937.38 74.38 o 17 3 1 85.44 59.14 23.40 o 19 3 1 265.67 321.19 43.57 o -20 4 1 20.04 -36.76 36.76 o -18 4 1 270.92 319.83 46.56 o -16 4 1 2152.50 2190.94 86.63 o -14 4 1 38.31 76.58 16.79 o -12 4 1 2.79 21.40 22.44 o -10 4 1 2.07 20.34 14.11 o -8 4 1 242.30 237.42 13.61 o -6 4 1 84.76 62.27 14.37 o -4 4 1 3531.61 3742.39 67.30 o -2 4 1 1707.65 2043.73 30.95 o 0 4 1 0.20 14.34 17.56 o 2 4 1 3612.25 3408.01 49.75 o 4 4 1 17747.28 19014.50 267.03 o 6 4 1 913.42 1034.53 20.16 o 8 4 1 236.15 286.43 13.59 o 10 4 1 2826.38 2707.93 47.00 o 12 4 1 514.27 535.45 23.28 o 14 4 1 92.55 144.69 23.69 o 16 4 1 719.53 797.97 49.95 o 18 4 1 573.95 707.72 57.15 o 20 4 1 71.11 128.64 85.76 o -19 5 1 339.36 378.36 62.54 o -17 5 1 34.82 75.35 35.12 o -15 5 1 207.65 154.36 32.32 o -13 5 1 186.93 159.67 22.17 o -11 5 1 0.08 14.29 15.93 o -9 5 1 2247.05 2204.72 50.72 o -7 5 1 3737.50 3878.78 65.38 o -5 5 1 1096.69 1013.80 27.25 o -3 5 1 1457.12 1341.60 27.27 o -1 5 1 3732.93 4046.62 59.00 o 1 5 1 2303.32 2685.17 46.31 o 3 5 1 37.36 60.48 14.39 o 5 5 1 1929.12 1870.95 40.98 o 7 5 1 2361.73 2419.35 50.68 o 9 5 1 130.89 92.42 15.94 o 11 5 1 20.41 8.58 19.18 o 13 5 1 257.22 256.53 22.23 o 15 5 1 768.08 738.24 55.03 o 17 5 1 6.91 -32.20 35.04 o 19 5 1 32.87 0.05 50.43 o -18 6 1 14.87 -14.25 38.39 o -16 6 1 7.80 143.17 49.59 o -14 6 1 90.67 128.96 50.81 o -12 6 1 1762.06 1590.56 74.35 o -10 6 1 24.81 25.89 22.47 o -8 6 1 960.38 914.42 33.86 o -6 6 1 1406.26 1343.43 39.60 o -4 6 1 1525.31 1485.46 36.35 o -2 6 1 765.37 709.19 21.55 o 0 6 1 1969.22 2003.84 41.88 o 2 6 1 1332.59 1280.23 27.32 o 4 6 1 109.44 113.46 15.11 o 6 6 1 568.85 599.66 27.33 o 8 6 1 5.77 18.50 16.32 o 10 6 1 280.70 295.16 31.06 o 12 6 1 196.16 182.05 129.27 o 14 6 1 80.25 51.34 28.60 o 16 6 1 18.17 0.00 60.64 o -15 7 1 6.87 -86.18 129.06 o -13 7 1 9.92 -28.63 38.39 o -11 7 1 346.75 410.28 43.09 o -9 7 1 527.53 399.94 42.57 o -7 7 1 1369.24 1264.08 39.59 o -5 7 1 502.89 463.61 28.71 o -3 7 1 519.08 544.61 35.32 o -1 7 1 400.72 399.03 27.32 o 1 7 1 74.33 120.09 23.61 o 3 7 1 7.47 27.53 22.53 o 5 7 1 1791.40 1685.44 55.03 o 7 7 1 0.49 6.18 24.00 o 9 7 1 0.86 -18.39 30.89 o 11 7 1 0.43 6.13 23.94 o 13 7 1 17.09 0.00 43.39 o 15 7 1 181.36 86.18 86.18 o -14 8 1 25.80 -43.30 86.18 o -12 8 1 1544.46 1702.19 134.54 o -10 8 1 0.50 -43.19 43.19 o -8 8 1 631.32 523.59 72.15 o -6 8 1 45.94 34.60 28.85 o -4 8 1 691.92 679.65 46.56 o -2 8 1 884.66 905.96 43.19 o 0 8 1 337.55 368.24 60.94 o 2 8 1 825.39 824.01 50.90 o 4 8 1 22.52 21.58 23.78 o 6 8 1 103.54 108.23 30.60 o 8 8 1 1.52 42.88 38.39 o 10 8 1 548.87 524.24 46.56 o 12 8 1 11.71 128.92 49.76 o 14 8 1 496.24 579.74 90.96 o -11 9 1 167.35 236.89 91.26 o -9 9 1 978.93 1333.91 121.88 o -5 9 1 244.54 365.48 43.19 o -1 9 1 3.32 43.09 86.39 o 1 9 1 3.85 14.46 49.84 o 3 9 1 119.23 64.95 61.23 o 5 9 1 68.49 75.61 43.30 o 9 9 1 399.76 456.33 56.55 o 11 9 1 284.23 60.22 71.67 o -8 10 1 57.43 86.18 71.67 o -6 10 1 62.41 64.95 61.23 o -4 10 1 178.21 156.04 86.80 o -2 10 1 10.64 -21.65 61.23 o 0 10 1 953.36 1061.87 79.19 o 6 10 1 420.75 464.95 92.14 o 8 10 1 170.71 151.23 64.84 o 1 11 1 308.33 278.63 74.93 o -20 0 2 1587.60 1386.78 173.19 o -18 0 2 198.18 185.76 28.69 o -16 0 2 451.48 441.26 22.27 o -14 0 2 11820.66 12742.35 305.38 o -12 0 2 4880.24 4970.89 122.05 o -10 0 2 3971.79 3877.68 99.26 o -8 0 2 4953.28 4427.18 451.13 o -6 0 2 115.84 126.98 42.47 o -4 0 2 2943.14 2877.71 66.07 o 2 0 2 547.91 391.62 105.54 o 4 0 2 12638.36 12140.55 210.04 o 6 0 2 3307.93 3020.72 48.30 o 8 0 2 4781.29 4826.58 86.53 o 10 0 2 1353.54 1441.95 34.89 o 12 0 2 1974.53 1764.09 44.12 o 14 0 2 13950.38 14826.66 325.09 o 16 0 2 489.29 422.16 27.36 o 18 0 2 342.97 475.44 86.60 o 20 0 2 300.44 301.84 86.18 o -21 1 2 724.09 613.61 103.67 o -19 1 2 14.59 -23.86 23.86 o -17 1 2 3129.20 3180.21 96.51 o -15 1 2 1614.14 1486.49 67.70 o -13 1 2 2580.28 2534.88 82.63 o -11 1 2 17.04 12.08 15.98 o -9 1 2 5240.35 5437.19 131.55 o -7 1 2 33.66 62.76 29.58 o -5 1 2 309.79 421.39 15.03 o -3 1 2 2068.46 2189.64 27.81 o -1 1 2 9163.35 8336.70 633.94 o 1 1 2 6546.01 5902.35 101.59 o 3 1 2 23042.79 21820.49 299.64 o 5 1 2 11008.78 11086.46 133.09 o 7 1 2 26844.86 28131.68 329.51 o 9 1 2 1456.38 1361.57 22.04 o 11 1 2 5626.26 5873.55 81.49 o 13 1 2 293.07 299.12 14.77 o 15 1 2 6.24 8.58 13.57 o 17 1 2 632.89 610.18 27.34 o 19 1 2 105.79 79.11 27.36 o -20 2 2 234.18 172.55 60.93 o -18 2 2 173.65 127.23 22.93 o -16 2 2 903.49 903.34 28.60 o -14 2 2 113.82 85.39 13.50 o -12 2 2 1580.31 1735.83 26.04 o -10 2 2 578.11 583.62 19.13 o -8 2 2 77.61 142.60 16.14 o -6 2 2 14361.12 15166.26 187.92 o -4 2 2 16955.02 16626.13 217.31 o 0 2 2 4177.11 3898.38 49.23 o 2 2 2 20824.53 20068.24 251.81 o 4 2 2 19560.18 18934.34 255.40 o 6 2 2 9966.68 11255.73 150.15 o 8 2 2 620.74 669.31 12.94 o 10 2 2 4704.95 5098.99 77.86 o 12 2 2 1.29 0.00 14.21 o 14 2 2 25.00 39.40 11.85 o 16 2 2 103.50 112.47 17.30 o 18 2 2 132.56 98.70 24.64 o 20 2 2 10.89 -10.78 35.49 o -21 3 2 11.35 -57.63 214.20 o -19 3 2 63.72 15.65 36.74 o -17 3 2 146.19 127.21 22.87 o -15 3 2 226.84 213.32 14.66 o -13 3 2 21.99 64.17 13.52 o -11 3 2 121.03 194.33 12.91 o -9 3 2 3924.53 4762.61 69.54 o -7 3 2 3646.14 3713.89 68.04 o -5 3 2 9051.90 10270.26 143.88 o -3 3 2 3291.74 3225.70 45.32 o -1 3 2 4204.00 4052.38 55.63 o 1 3 2 7.32 43.02 40.66 o 3 3 2 3542.57 3928.60 55.79 o 5 3 2 10.68 14.43 17.68 o 7 3 2 133.36 213.74 13.64 o 9 3 2 146.10 235.23 12.97 o 11 3 2 344.74 324.53 14.73 o 13 3 2 81.99 128.67 17.58 o 15 3 2 288.04 229.75 17.26 o 17 3 2 921.15 911.37 69.03 o 19 3 2 17.98 0.00 86.18 o -20 4 2 2.68 -18.35 64.87 o -18 4 2 304.65 241.91 73.89 o -16 4 2 20.80 7.85 25.69 o -14 4 2 14.46 29.37 15.60 o -12 4 2 91.14 85.78 15.14 o -10 4 2 1336.45 1287.54 28.16 o -8 4 2 565.42 562.58 19.59 o -6 4 2 29.84 38.70 13.61 o -4 4 2 2658.35 2539.26 47.61 o -2 4 2 1696.71 1711.50 28.08 o 0 4 2 274.43 233.44 14.32 o 2 4 2 23.01 33.60 14.40 o 4 4 2 132.63 103.43 14.40 o 6 4 2 1417.47 1359.07 27.32 o 8 4 2 199.64 152.40 13.59 o 10 4 2 1.61 0.00 13.42 o 12 4 2 1165.50 980.89 25.30 o 14 4 2 0.74 -12.97 20.35 o 16 4 2 142.82 178.32 30.47 o 18 4 2 125.16 -85.35 85.35 o 20 4 2 1.56 85.76 85.76 o -19 5 2 0.40 -9.96 66.14 o -17 5 2 1332.63 1296.33 74.91 o -15 5 2 59.06 151.07 64.32 o -13 5 2 396.30 405.87 31.51 o -11 5 2 963.30 782.22 31.51 o -9 5 2 1411.02 1189.29 32.77 o -7 5 2 134.44 152.95 14.30 o -5 5 2 510.93 406.23 15.65 o -3 5 2 3989.04 4427.81 71.77 o -1 5 2 64.97 47.31 13.60 o 1 5 2 103.16 105.73 13.64 o 3 5 2 377.78 367.41 17.42 o 5 5 2 5444.28 5745.29 93.01 o 7 5 2 2340.01 2108.94 43.34 o 9 5 2 1129.45 1059.46 34.24 o 11 5 2 1051.89 948.79 40.82 o 13 5 2 262.33 261.71 17.96 o 15 5 2 86.74 50.30 39.10 o 17 5 2 981.73 1019.02 74.43 o 19 5 2 634.18 700.79 91.55 o -18 6 2 273.54 285.90 77.10 o -16 6 2 713.45 853.75 62.43 o -14 6 2 558.98 496.15 60.94 o -12 6 2 500.13 415.68 57.08 o -10 6 2 935.60 997.69 50.96 o -8 6 2 25.66 26.58 21.06 o -6 6 2 4803.39 4867.77 110.53 o -4 6 2 429.22 481.09 19.65 o -2 6 2 3.72 -8.62 13.63 o 0 6 2 45.73 54.72 14.80 o 2 6 2 5059.34 4867.89 87.16 o 4 6 2 480.32 425.65 16.31 o 6 6 2 1167.43 1202.47 37.46 o 8 6 2 2488.42 2383.74 64.97 o 10 6 2 4877.45 5174.10 136.00 o 12 6 2 2.41 17.19 28.62 o 14 6 2 419.07 323.10 54.88 o 16 6 2 150.66 172.36 86.18 o 18 6 2 419.95 416.69 71.53 o -15 7 2 24.25 42.67 60.49 o -13 7 2 1153.18 1291.49 99.19 o -11 7 2 154.18 153.02 26.04 o -9 7 2 351.50 365.90 27.30 o -7 7 2 79.77 108.12 27.34 o -5 7 2 22.23 0.00 18.39 o -3 7 2 3563.39 3763.24 93.10 o -1 7 2 291.76 300.45 21.62 o 1 7 2 14820.60 16129.81 353.00 o 3 7 2 2060.93 2247.45 62.59 o 5 7 2 327.08 304.74 22.29 o 7 7 2 0.61 -3.90 18.82 o 9 7 2 223.73 253.87 48.97 o 11 7 2 2632.55 2644.54 165.61 o 13 7 2 125.83 14.29 38.35 o 15 7 2 0.00 28.45 38.09 o -14 8 2 674.59 776.03 129.48 o -12 8 2 484.70 606.13 91.26 o -10 8 2 0.91 0.00 43.19 o -8 8 2 1.45 0.00 49.91 o -6 8 2 307.59 258.12 60.94 o -4 8 2 17.97 0.00 42.88 o -2 8 2 2779.81 2851.16 86.39 o 0 8 2 47.06 28.82 29.06 o 2 8 2 0.89 6.30 29.37 o 4 8 2 3387.98 3561.64 103.11 o 6 8 2 1309.34 1399.11 60.61 o 8 8 2 126.47 118.68 43.19 o 10 8 2 4.19 0.00 32.68 o 12 8 2 207.59 287.38 46.43 o 14 8 2 519.21 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