#------------------------------------------------------------------------------ #$Date: 2016-04-02 21:40:12 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180797 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/28/2012838.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_2012838_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 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 87.730 _cell_angle_beta 80.906 _cell_angle_gamma 87.804 _cell_length_a 9.3033 _cell_length_b 11.6929 _cell_length_c 14.7154 _exptl_crystal_F_000 632.00 _reflns_d_resolution_high 0.7709 _cod_data_source_file sk1558IIIsup4.hkl _cod_data_source_block III #BEGIN Tags that were not found in dictionaries: _shelx_title ' 168 - SHELXL' _shelx_refln_list_code 4 _shelx_f_calc_maximum 181.19 _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' 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 3 0 0 137.66 169.24 23.63 o 5 0 0 229.88 215.96 23.63 o 6 0 0 1021.50 928.18 55.75 o 7 0 0 198.19 198.93 37.26 o 8 0 0 108.39 121.93 26.19 o 9 0 0 741.54 817.49 69.07 o 10 0 0 290.56 381.87 60.30 o 11 0 0 9.68 0.00 94.05 o -11 1 0 29.15 -47.03 94.28 o -10 1 0 260.87 265.17 62.07 o -9 1 0 5.05 18.87 31.40 o -8 1 0 142.21 142.07 29.83 o -7 1 0 1495.43 1658.34 62.05 o -6 1 0 6.17 11.81 23.63 o -5 1 0 4.34 23.63 23.63 o -4 1 0 649.52 597.84 40.79 o -3 1 0 1063.03 980.45 29.97 o -2 1 0 1683.19 1517.15 50.89 o 2 1 0 12930.36 12326.69 388.76 o 3 1 0 996.23 974.54 31.98 o 4 1 0 145.45 133.39 31.44 o 5 1 0 547.58 588.55 32.15 o 6 1 0 388.53 385.33 26.75 o 7 1 0 840.60 772.11 60.67 o 8 1 0 252.45 339.20 67.16 o 9 1 0 28.21 15.73 29.65 o 10 1 0 65.19 29.28 59.99 o 11 1 0 18.20 69.85 65.85 o -11 2 0 12.81 -70.77 118.26 o -10 2 0 96.24 94.40 67.29 o -9 2 0 12.29 -27.24 27.24 o -8 2 0 59.62 62.91 29.80 o -7 2 0 684.78 658.98 47.65 o -6 2 0 1323.17 1410.76 101.62 o -5 2 0 532.33 558.49 34.01 o -3 2 0 277.52 275.74 23.51 o -2 2 0 495.62 507.63 23.51 o -1 2 0 9382.41 8555.73 255.59 o 0 2 0 1798.40 1690.09 56.37 o 1 2 0 5081.86 4600.10 137.05 o 2 2 0 441.52 388.01 26.88 o 3 2 0 68.15 142.46 47.49 o 4 2 0 2444.38 2585.19 130.70 o 5 2 0 88.40 71.23 23.74 o 6 2 0 314.50 297.06 23.74 o 7 2 0 11.51 0.00 23.51 o 8 2 0 11.62 0.00 27.15 o 9 2 0 11.13 0.00 31.08 o 10 2 0 110.08 -93.59 93.59 o 11 2 0 6.59 111.13 92.67 o -11 3 0 0.04 0.00 94.51 o -10 3 0 94.16 71.03 38.49 o -9 3 0 8.60 47.12 31.38 o -8 3 0 7.96 -20.33 26.30 o -7 3 0 408.19 377.04 35.52 o -6 3 0 112.98 129.09 23.51 o -5 3 0 0.11 -46.80 46.80 o -3 3 0 1236.33 1256.23 54.30 o -2 3 0 4091.76 3955.39 121.96 o -1 3 0 7269.82 7139.52 231.39 o 1 3 0 1474.77 1479.15 44.71 o 4 3 0 408.04 451.08 23.51 o 5 3 0 168.49 179.29 23.51 o 6 3 0 334.85 307.75 23.51 o 7 3 0 4.49 23.51 23.51 o 8 3 0 90.02 58.32 23.28 o 9 3 0 36.90 62.04 53.59 o 10 3 0 113.72 76.84 46.10 o 11 3 0 14.89 91.75 137.85 o -11 4 0 0.24 -66.83 66.83 o -10 4 0 15.27 70.54 66.51 o -9 4 0 0.57 28.31 40.03 o -8 4 0 3.21 62.68 54.21 o -7 4 0 531.72 450.01 59.35 o -6 4 0 262.56 263.85 23.46 o -5 4 0 482.77 445.08 38.73 o -4 4 0 263.80 263.54 39.95 o -3 4 0 392.71 433.96 23.40 o -2 4 0 1697.87 1837.76 61.17 o -1 4 0 2353.70 2286.13 85.54 o 0 4 0 2762.35 2814.76 90.93 o 1 4 0 1200.18 1148.30 46.91 o 2 4 0 834.88 1039.07 38.41 o 3 4 0 542.60 531.90 23.05 o 4 4 0 980.52 994.98 46.68 o 5 4 0 18.24 15.68 27.15 o 6 4 0 0.23 -11.70 23.40 o 7 4 0 62.73 93.40 23.28 o 8 4 0 0.20 11.64 23.28 o 9 4 0 30.20 27.66 30.74 o 10 4 0 84.13 104.56 38.08 o 11 4 0 0.95 -22.82 64.88 o -11 5 0 78.92 70.77 66.83 o -10 5 0 28.14 62.70 42.06 o -9 5 0 3.05 -18.79 39.80 o -8 5 0 107.39 140.62 42.02 o -7 5 0 112.39 113.72 46.20 o -6 5 0 939.09 846.72 54.97 o -5 5 0 22.91 31.25 27.06 o -4 5 0 496.95 474.96 26.00 o -3 5 0 601.47 613.31 25.99 o -2 5 0 436.65 449.20 27.22 o -1 5 0 533.72 552.58 20.99 o 1 5 0 984.78 998.63 27.76 o 2 5 0 538.07 521.52 43.49 o 3 5 0 419.15 457.60 23.28 o 4 5 0 113.24 104.77 23.28 o 5 5 0 65.85 46.91 23.40 o 6 5 0 284.63 260.54 20.89 o 7 5 0 15.71 23.28 23.28 o 8 5 0 23.07 15.57 36.38 o 9 5 0 11.73 46.10 53.24 o 10 5 0 72.42 45.87 64.88 o 11 5 0 275.47 388.39 96.99 o -10 6 0 8.24 -23.51 66.51 o -9 6 0 141.12 171.38 53.95 o -8 6 0 107.94 124.38 47.03 o -7 6 0 564.98 526.17 46.68 o -6 6 0 233.90 264.15 25.99 o -5 6 0 7.60 -11.70 23.40 o -4 6 0 15.59 11.70 23.40 o -3 6 0 477.43 433.36 40.46 o -2 6 0 3437.89 3560.46 118.97 o -1 6 0 558.18 522.11 27.42 o 0 6 0 0.56 47.49 47.49 o 1 6 0 39.05 59.36 23.74 o 2 6 0 79.79 70.54 23.51 o 3 6 0 374.20 375.89 23.28 o 4 6 0 304.27 270.19 23.28 o 5 6 0 79.21 78.22 27.15 o 6 6 0 22.87 11.76 23.51 o 7 6 0 100.37 202.13 37.99 o 8 6 0 0.03 0.00 31.04 o 9 6 0 219.91 302.83 65.53 o 10 6 0 0.05 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23.51 o 5 8 0 30.18 35.62 23.74 o 6 8 0 200.02 186.45 41.13 o 7 8 0 6.17 47.49 27.42 o 8 8 0 818.42 710.47 84.91 o 9 8 0 11.36 23.51 66.51 o 10 8 0 0.00 -66.18 66.18 o -9 9 0 8.37 70.54 66.51 o -8 9 0 20.25 31.40 54.39 o -7 9 0 160.74 170.89 50.73 o -6 9 0 142.32 179.59 27.22 o -5 9 0 0.10 -20.23 26.15 o -4 9 0 0.63 11.64 23.66 o -3 9 0 188.35 211.99 25.72 o -2 9 0 2.00 0.00 23.63 o -1 9 0 588.33 596.72 47.37 o 0 9 0 427.91 446.10 94.51 o 1 9 0 0.02 47.03 33.25 o 2 9 0 300.29 329.02 22.59 o 3 9 0 478.81 502.79 21.91 o 4 9 0 164.85 192.15 22.65 o 5 9 0 10.64 -9.46 21.15 o 6 9 0 89.53 95.41 30.06 o 7 9 0 25.50 15.93 27.59 o 8 9 0 63.59 35.93 39.09 o 9 9 0 184.73 237.44 100.74 o -8 10 0 54.78 47.03 66.51 o -7 10 0 263.48 220.51 54.48 o -6 10 0 12.50 33.73 26.22 o -5 10 0 75.16 102.59 29.97 o -4 10 0 346.29 388.25 37.88 o -3 10 0 179.73 177.65 22.98 o -2 10 0 19.95 0.00 23.74 o -1 10 0 18.11 11.87 23.74 o 0 10 0 26.09 23.51 23.51 o 1 10 0 840.24 810.99 55.51 o 2 10 0 646.50 718.06 46.98 o 3 10 0 279.73 257.78 24.89 o 4 10 0 103.12 70.54 33.25 o 5 10 0 31.47 -6.75 26.18 o 6 10 0 48.14 47.03 47.03 o 7 10 0 252.65 196.79 58.12 o 8 10 0 93.74 96.13 67.81 o 9 10 0 126.79 0.00 101.39 o -7 11 0 0.01 94.51 94.51 o -6 11 0 588.85 665.01 100.41 o -5 11 0 0.02 -11.77 64.06 o -4 11 0 6.65 0.00 23.69 o -3 11 0 144.02 222.39 86.00 o -2 11 0 4.90 -31.64 31.64 o -1 11 0 15.44 -9.38 20.98 o 0 11 0 553.92 524.12 41.72 o 1 11 0 138.40 136.71 24.67 o 2 11 0 18.89 11.53 23.42 o 3 11 0 676.12 690.63 111.17 o 4 11 0 0.63 0.00 33.25 o 5 11 0 41.13 79.09 47.26 o 6 11 0 161.51 141.08 47.03 o 7 11 0 1.94 0.00 96.36 o 8 11 0 23.24 -68.14 68.14 o -6 12 0 35.60 -31.66 42.47 o -5 12 0 142.78 266.66 71.23 o -4 12 0 85.22 31.66 42.47 o -3 12 0 12.75 -18.90 60.31 o -2 12 0 71.97 58.80 23.57 o -1 12 0 17.89 -27.73 35.01 o 0 12 0 279.48 321.45 64.84 o 1 12 0 324.62 347.31 38.73 o 2 12 0 1.06 -32.60 32.60 o 3 12 0 3.50 -15.47 46.10 o 4 12 0 122.20 229.21 69.85 o 5 12 0 31.47 70.77 66.83 o 6 12 0 148.17 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399.73 66.18 o -7 -7 1 9.88 15.68 29.74 o -6 -7 1 1036.31 1060.38 61.82 o -5 -7 1 13.70 35.39 34.01 o -4 -7 1 769.36 736.71 46.91 o -3 -7 1 1100.40 1121.11 68.05 o -2 -7 1 279.92 276.98 27.38 o -1 -7 1 50.81 63.06 27.24 o 0 -7 1 1273.34 1324.66 60.23 o 1 -7 1 316.19 327.78 23.74 o 2 -7 1 8.94 15.68 27.15 o 3 -7 1 715.54 696.63 41.98 o 4 -7 1 115.27 99.67 20.95 o 5 -7 1 1191.17 1250.27 61.34 o 6 -7 1 86.15 81.78 23.71 o 7 -7 1 25.66 31.14 26.97 o 8 -7 1 104.10 74.83 39.70 o 9 -7 1 205.66 261.76 62.35 o 10 -7 1 3.40 -78.38 94.05 o -10 -6 1 0.33 46.10 92.21 o -9 -6 1 116.99 92.77 69.39 o -8 -6 1 282.82 365.23 27.98 o -7 -6 1 1.99 -11.70 23.40 o -6 -6 1 1.50 -23.51 23.51 o -5 -6 1 0.31 0.00 23.51 o -4 -6 1 44.24 70.08 23.28 o -3 -6 1 1015.15 954.24 46.57 o -2 -6 1 531.44 524.56 35.61 o -1 -6 1 24.85 15.83 27.42 o 0 -6 1 50.89 47.49 23.74 o 1 -6 1 1952.52 2071.65 83.03 o 2 -6 1 83.90 105.29 23.40 o 3 -6 1 27.23 46.72 26.97 o 4 -6 1 6.55 23.40 23.40 o 5 -6 1 73.20 70.19 23.40 o 6 -6 1 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