#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/00/62/2006250.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_2006250_Fobs loop_ _publ_author_name 'Leigh, W. J.' 'Kroll, E. C.' 'Toltl, N. P.' 'Britten, J. F.' _publ_section_title ; [2-(tert-Butyldimethylsilyl)phenyl]diphenyl(2,2,4,4-tetramethylpent-3-yloxy)silane and its Disilane Precursor, 1-tert-Butyl-1,1-dimethyl-2,2,2-triphenyldisilane ; _journal_issue 6 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first IUC9700006 _journal_volume 53 _journal_year 1997 _space_group_IT_number 82 _symmetry_space_group_name_Hall 'I -4' _symmetry_space_group_name_H-M 'I -4' _exptl_crystal_F_000 1616.00 _[local]_cod_data_source_file qb00065csup3.hkl _[local]_cod_data_source_block 5c #BEGIN Tags that were not found in dictionaries: _shelx_refln_list_code 4 _shelx_f_calc_maximum 271.83 _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 9462.81 11336.18 260.64 o 4 0 0 1958.70 1719.96 98.89 o 6 0 0 2982.79 3197.49 157.85 o 8 0 0 5410.65 5027.23 236.57 o 10 0 0 2584.14 2710.05 124.67 o 12 0 0 12.22 -36.43 42.21 o 14 0 0 279.71 238.68 66.93 o 1 1 0 26321.38 30941.78 622.72 o 3 1 0 3071.03 3876.62 129.49 o 5 1 0 363.27 410.81 23.28 o 7 1 0 738.02 863.37 32.83 o 9 1 0 2320.97 2294.67 74.93 o 11 1 0 2909.09 2743.04 93.35 o 13 1 0 1441.01 1576.47 195.42 o 15 1 0 56.58 50.57 47.53 o 0 2 0 44072.89 44878.00 476.30 o 4 2 0 10626.39 11057.24 385.14 o 6 2 0 1554.00 1509.82 76.52 o 8 2 0 1513.87 1186.48 70.34 o 10 2 0 27.38 34.97 37.81 o 12 2 0 199.32 226.07 54.65 o 14 2 0 284.91 259.58 61.56 o 1 3 0 36781.21 42141.39 358.50 o 3 3 0 596.05 705.79 32.77 o 5 3 0 850.71 1098.90 52.62 o 7 3 0 138.41 137.03 26.43 o 9 3 0 3.41 7.97 27.97 o 11 3 0 579.70 668.06 68.88 o 13 3 0 263.92 248.11 65.63 o 15 3 0 46.41 107.18 59.28 o 0 4 0 1820.18 2010.36 92.22 o 2 4 0 9030.95 8618.48 316.18 o 4 4 0 1943.92 1773.79 88.48 o 6 4 0 441.35 522.98 53.51 o 8 4 0 26.54 -2.36 29.03 o 10 4 0 76.12 70.75 38.95 o 12 4 0 1587.45 1427.60 106.37 o 14 4 0 407.17 282.02 71.89 o 1 5 0 7036.48 8550.68 196.54 o 3 5 0 2505.62 2889.12 140.52 o 5 5 0 2368.64 2579.93 143.29 o 7 5 0 5740.20 6598.78 274.62 o 9 5 0 1570.45 1494.37 88.97 o 11 5 0 29.80 -7.16 51.15 o 13 5 0 5.46 82.30 42.61 o 0 6 0 21060.69 21269.80 535.83 o 2 6 0 80.04 89.86 25.05 o 4 6 0 8144.18 7236.91 332.85 o 6 6 0 4389.21 4131.64 201.11 o 8 6 0 537.24 447.84 52.78 o 10 6 0 539.56 500.21 71.73 o 12 6 0 325.42 406.85 67.17 o 14 6 0 11.30 -74.90 60.58 o 1 7 0 3169.61 3757.48 134.17 o 3 7 0 17.10 22.93 23.91 o 5 7 0 817.85 824.60 61.64 o 7 7 0 4118.27 4162.78 205.58 o 9 7 0 1153.07 1269.92 84.66 o 11 7 0 493.45 534.61 71.40 o 13 7 0 336.31 462.23 68.55 o 0 8 0 202.42 219.57 33.34 o 2 8 0 2376.82 1999.46 100.35 o 4 8 0 756.52 646.91 57.98 o 6 8 0 1387.23 1439.80 86.20 o 8 8 0 525.37 413.20 54.24 o 10 8 0 364.75 418.24 62.05 o 12 8 0 55.42 -13.34 51.80 o 1 9 0 125.69 226.30 35.82 o 3 9 0 3135.90 3221.40 156.38 o 5 9 0 3.35 -8.29 29.03 o 7 9 0 4.97 52.53 33.50 o 9 9 0 839.84 925.12 79.78 o 11 9 0 374.70 477.52 64.49 o 13 9 0 95.06 160.20 54.00 o 0 10 0 647.07 682.62 54.00 o 2 10 0 538.23 546.40 57.17 o 4 10 0 2814.17 2549.76 138.33 o 6 10 0 118.14 142.56 42.21 o 8 10 0 1067.37 1221.70 88.15 o 10 10 0 249.13 340.01 54.40 o 12 10 0 28.88 -48.96 54.08 o 1 11 0 1069.64 905.55 50.92 o 3 11 0 4385.01 4653.40 197.94 o 5 11 0 243.93 208.67 47.65 o 7 11 0 1289.43 1440.86 90.43 o 9 11 0 86.01 106.53 49.44 o 11 11 0 210.58 225.34 60.83 o 0 12 0 27.32 15.21 36.27 o 2 12 0 584.76 578.04 65.14 o 4 12 0 1279.86 1318.71 94.58 o 6 12 0 625.32 696.68 82.46 o 8 12 0 40.30 27.49 50.09 o 10 12 0 73.78 9.35 58.80 o 1 13 0 749.60 787.36 50.88 o 3 13 0 140.25 222.33 48.06 o 5 13 0 29.72 -3.90 43.91 o 7 13 0 2207.40 2367.60 133.12 o 9 13 0 120.45 28.06 60.67 o 0 14 0 91.75 151.50 40.25 o 2 14 0 770.00 777.76 83.27 o 4 14 0 474.26 469.63 68.47 o 6 14 0 1606.22 1421.59 120.03 o 8 14 0 84.89 104.17 58.47 o 1 15 0 24.45 7.56 30.74 o 3 15 0 49.54 -39.93 59.93 o 5 15 0 145.92 69.53 67.66 o 7 15 0 544.20 563.23 86.36 o 0 16 0 75.96 119.54 51.40 o 2 16 0 9.54 9.11 45.30 o 4 16 0 651.17 850.22 79.61 o 6 16 0 52.08 20.98 58.55 o 1 17 0 23.50 10.13 39.91 o 3 17 0 0.23 47.17 50.58 o -15 1 1 5.34 3.43 34.88 o -13 1 1 0.25 -9.19 31.30 o -11 1 1 2574.30 2642.53 89.27 o -9 1 1 524.23 561.55 39.59 o -7 1 1 220.85 249.45 22.17 o -5 1 1 508.29 552.99 26.71 o -3 1 1 2214.38 2245.66 87.20 o -1 1 1 489.61 549.47 14.33 o 1 1 1 569.67 638.97 21.37 o 3 1 1 50271.08 52943.24 496.84 o 5 1 1 4.99 -13.27 10.95 o 7 1 1 58.53 62.33 15.80 o 9 1 1 105.99 88.07 29.48 o 11 1 1 578.95 601.66 49.41 o 13 1 1 59.49 83.09 82.18 o 15 1 1 70.51 86.49 42.09 o -14 2 1 187.35 197.37 66.20 o -12 2 1 0.49 61.89 40.66 o -10 2 1 7233.68 6289.51 252.18 o -8 2 1 401.57 304.96 45.46 o -6 2 1 2129.30 2438.76 121.01 o -4 2 1 246.73 244.78 26.02 o -2 2 1 1000.20 1043.93 55.79 o 0 2 1 9253.75 10344.62 192.85 o 2 2 1 33497.89 33493.28 533.71 o 4 2 1 5333.41 5047.16 237.78 o 6 2 1 2309.75 2635.80 134.51 o 8 2 1 1033.71 748.32 67.17 o 10 2 1 1.71 8.95 38.95 o 12 2 1 3.94 -11.30 41.88 o 14 2 1 36.27 -41.72 53.84 o -15 3 1 42.23 40.25 52.70 o -13 3 1 1987.06 2003.77 131.66 o -11 3 1 1132.41 1171.12 91.57 o -9 3 1 330.28 331.55 49.36 o -7 3 1 42.58 77.91 26.02 o -5 3 1 6570.22 6625.69 310.97 o -3 3 1 4.63 -3.17 15.21 o -1 3 1 15209.87 16844.46 1617.57 o 1 3 1 47838.61 50775.92 2196.06 o 3 3 1 21920.08 24418.99 486.39 o 5 3 1 71.42 86.28 27.41 o 7 3 1 581.21 646.10 54.16 o 9 3 1 4241.99 4662.02 202.90 o 11 3 1 804.98 798.66 76.85 o 13 3 1 87.20 210.38 50.83 o 15 3 1 0.61 72.62 54.32 o -14 4 1 204.21 176.06 62.54 o -12 4 1 447.64 418.08 65.38 o -10 4 1 2457.58 2339.79 118.57 o -8 4 1 4585.06 4334.21 217.54 o -6 4 1 347.84 357.00 39.77 o -4 4 1 15378.32 15822.46 492.81 o -2 4 1 726.10 739.13 39.20 o 0 4 1 1122.07 1168.54 60.83 o 2 4 1 60.28 49.20 15.86 o 4 4 1 987.89 1130.21 58.31 o 6 4 1 6442.44 6298.05 298.69 o 8 4 1 3167.79 2453.97 134.26 o 10 4 1 16.09 47.00 35.62 o 12 4 1 785.76 738.40 87.83 o 14 4 1 0.26 -28.71 60.75 o -15 5 1 26.36 41.80 57.66 o -13 5 1 626.37 670.25 81.81 o -11 5 1 1681.96 1651.73 110.76 o -9 5 1 69.93 11.30 38.95 o -7 5 1 486.90 417.99 49.36 o -5 5 1 5692.27 5248.75 275.27 o -3 5 1 3070.21 2752.82 151.10 o -1 5 1 779.20 869.65 90.31 o 1 5 1 8410.10 9288.18 247.54 o 3 5 1 8687.54 11482.07 344.48 o 5 5 1 6316.23 6753.45 300.89 o 7 5 1 95.13 115.96 29.76 o 9 5 1 1052.29 1242.43 85.47 o 11 5 1 1268.72 1373.69 94.25 o 13 5 1 131.34 171.67 51.15 o -14 6 1 11.62 73.92 50.50 o -12 6 1 3.98 -36.43 46.03 o -10 6 1 2866.04 2500.97 130.03 o -8 6 1 973.45 827.69 70.83 o -6 6 1 34.13 6.83 29.60 o -4 6 1 1676.58 1418.33 71.24 o -2 6 1 7458.35 7446.64 342.45 o 0 6 1 897.62 869.76 48.31 o 2 6 1 590.04 544.94 43.91 o 4 6 1 720.31 646.83 53.02 o 6 6 1 1686.14 1570.32 85.14 o 8 6 1 2226.86 2020.93 126.70 o 10 6 1 46.89 49.44 38.30 o 12 6 1 740.46 756.29 85.14 o 14 6 1 4.94 5.04 49.93 o -13 7 1 447.32 501.84 79.29 o -11 7 1 206.96 165.57 55.14 o -9 7 1 380.48 434.26 58.23 o -7 7 1 500.07 449.55 53.75 o -5 7 1 117.16 143.78 32.37 o -3 7 1 4767.51 4491.24 216.64 o -1 7 1 1990.23 2483.89 371.07 o 1 7 1 2797.43 2854.36 189.52 o 3 7 1 3166.50 3120.64 156.14 o 5 7 1 639.50 594.38 52.21 o 7 7 1 188.48 229.33 42.69 o 9 7 1 905.58 989.77 82.95 o 11 7 1 42.45 51.56 45.78 o 13 7 1 499.74 558.60 82.79 o -14 8 1 203.88 184.52 71.73 o -12 8 1 162.42 250.72 56.52 o -10 8 1 303.69 380.02 58.88 o -8 8 1 160.06 142.96 39.93 o -6 8 1 6096.83 5117.66 238.76 o -4 8 1 6968.89 6025.05 280.48 o -2 8 1 40.06 28.71 24.80 o 0 8 1 3223.93 3067.79 94.08 o 2 8 1 2085.38 1761.51 120.68 o 4 8 1 3307.49 2487.80 152.56 o 6 8 1 585.94 434.18 59.53 o 8 8 1 200.25 162.40 46.11 o 10 8 1 153.92 75.22 50.74 o 12 8 1 368.47 407.10 82.14 o -13 9 1 0.37 79.13 47.98 o -11 9 1 66.81 97.75 49.69 o -9 9 1 244.81 309.43 55.38 o -7 9 1 1175.85 1209.42 83.27 o -5 9 1 53.28 60.10 33.83 o -3 9 1 221.89 108.81 36.76 o -1 9 1 101.02 117.56 20.24 o 1 9 1 621.46 777.72 98.28 o 3 9 1 7.75 -2.44 28.71 o 5 9 1 317.97 276.41 47.17 o 7 9 1 249.18 337.49 53.75 o 9 9 1 94.88 54.81 43.43 o 11 9 1 5.34 -13.09 37.81 o 13 9 1 363.64 380.91 74.17 o -12 10 1 134.72 130.68 58.63 o -10 10 1 0.00 -28.71 44.73 o -8 10 1 47.27 53.92 44.89 o -6 10 1 1872.86 1627.41 106.29 o -4 10 1 5327.95 4347.06 211.19 o -2 10 1 647.69 717.18 61.24 o 0 10 1 2.03 -27.57 17.81 o 2 10 1 4317.67 3615.08 170.21 o 4 10 1 2649.01 2271.48 109.95 o 6 10 1 1102.80 1108.66 91.41 o 8 10 1 581.56 479.47 67.09 o 10 10 1 0.02 -20.98 41.39 o 12 10 1 50.20 69.53 52.05 o -11 11 1 129.88 80.59 67.50 o -9 11 1 484.22 429.79 71.32 o -7 11 1 4.90 23.66 38.06 o -5 11 1 132.94 62.54 43.51 o -3 11 1 572.66 498.67 69.61 o -1 11 1 49.27 77.17 23.76 o 1 11 1 1288.45 1157.68 55.10 o 3 11 1 747.28 806.22 68.15 o 5 11 1 56.44 30.09 38.87 o 7 11 1 339.19 358.47 59.28 o 9 11 1 13.99 33.18 42.29 o 11 11 1 247.44 199.08 58.06 o -10 12 1 191.63 134.51 66.03 o -8 12 1 141.84 120.60 53.18 o -6 12 1 81.62 79.78 46.03 o -4 12 1 833.14 732.47 77.42 o -2 12 1 211.03 238.60 43.51 o 0 12 1 362.84 313.34 37.11 o 2 12 1 1680.41 1448.42 97.26 o 4 12 1 560.08 436.37 66.36 o 6 12 1 615.48 610.97 65.22 o 8 12 1 0.91 51.64 44.73 o 10 12 1 1.55 52.13 43.18 o -9 13 1 30.62 18.54 55.30 o -7 13 1 180.26 173.54 64.24 o -5 13 1 19.53 -35.13 49.20 o -3 13 1 141.45 125.64 47.57 o -1 13 1 61.00 59.14 29.15 o 1 13 1 328.45 333.68 40.86 o 3 13 1 123.94 126.78 54.49 o 5 13 1 582.79 534.45 81.40 o 7 13 1 144.27 228.76 46.60 o 9 13 1 93.94 75.63 59.77 o -8 14 1 47.70 94.41 51.07 o -6 14 1 10.94 49.20 51.15 o -4 14 1 17.59 27.97 41.72 o -2 14 1 175.84 149.23 49.12 o 0 14 1 45.56 24.19 44.44 o 2 14 1 1057.57 1111.91 93.36 o 4 14 1 101.61 60.58 49.93 o 6 14 1 196.89 176.96 63.35 o 8 14 1 0.23 4.55 53.84 o -7 15 1 138.49 142.23 49.20 o -5 15 1 433.34 378.47 78.07 o -3 15 1 470.43 438.00 73.84 o -1 15 1 173.30 119.73 36.68 o 1 15 1 200.24 262.02 82.91 o 3 15 1 2.47 -4.47 47.41 o 5 15 1 408.22 312.76 73.35 o 7 15 1 43.89 32.61 54.81 o -6 16 1 271.00 360.82 71.81 o -4 16 1 496.54 629.76 82.14 o -2 16 1 242.79 201.03 55.22 o 0 16 1 24.97 46.69 46.56 o 2 16 1 702.48 592.02 93.68 o 4 16 1 926.08 840.46 98.07 o 6 16 1 40.23 84.66 60.34 o -3 17 1 94.91 146.54 60.99 o -1 17 1 23.38 10.63 37.98 o 1 17 1 265.03 401.54 46.97 o 3 17 1 112.25 78.96 72.38 o -14 0 2 20.36 17.48 49.93 o -12 0 2 220.33 159.31 57.90 o -10 0 2 4744.46 4365.44 209.32 o -8 0 2 3566.77 3494.40 166.06 o -6 0 2 25.67 32.20 17.73 o -4 0 2 1303.81 1310.50 65.14 o -2 0 2 38723.71 45113.59 517.37 o 0 0 2 301.00 189.72 50.13 o 2 0 2 227.39 279.83 18.87 o 4 0 2 22355.38 21819.29 538.51 o 6 0 2 1719.80 1462.65 80.75 o 8 0 2 1293.15 1198.85 70.10 o 10 0 2 1425.56 1283.42 84.82 o 12 0 2 8.99 -22.77 44.56 o 14 0 2 56.13 32.69 44.56 o -15 1 2 601.38 643.40 60.99 o -13 1 2 1195.61 1379.20 71.93 o -11 1 2 2260.26 2193.64 143.74 o -9 1 2 767.72 803.23 45.34 o -7 1 2 11.52 5.75 24.72 o -5 1 2 3337.72 3429.74 134.66 o -3 1 2 515.61 703.02 58.19 o -1 1 2 29798.32 36489.07 430.16 o 1 1 2 8134.38 9073.41 198.52 o 3 1 2 5715.41 5843.91 175.89 o 5 1 2 107.23 92.61 15.49 o 7 1 2 150.42 244.29 21.11 o 9 1 2 4001.09 3597.86 260.84 o 11 1 2 180.37 181.50 34.24 o 13 1 2 19.00 -23.96 44.00 o 15 1 2 13.04 3.48 35.09 o -14 2 2 33.83 30.98 47.49 o -12 2 2 382.84 312.52 71.24 o -10 2 2 3846.72 3842.21 177.36 o -8 2 2 0.55 0.00 25.94 o -6 2 2 111.62 89.37 21.88 o -4 2 2 7669.62 9765.61 307.80 o -2 2 2 21175.91 24640.91 394.17 o 0 2 2 10382.51 12203.31 749.46 o 2 2 2 9866.74 11009.59 322.12 o 4 2 2 117.31 113.77 20.33 o 6 2 2 10354.05 8986.22 382.62 o 8 2 2 2284.17 2329.14 109.05 o 10 2 2 831.74 765.97 73.51 o 12 2 2 350.15 397.26 57.66 o 14 2 2 4.14 -4.72 48.79 o -15 3 2 288.77 362.86 76.20 o -13 3 2 1011.36 891.94 94.58 o -11 3 2 132.32 85.55 47.90 o -9 3 2 2041.87 1835.19 97.83 o -7 3 2 628.35 703.51 50.74 o -5 3 2 6873.05 8210.33 322.44 o -3 3 2 152.75 127.27 17.97 o -1 3 2 455.98 512.01 41.03 o 1 3 2 9718.43 10931.04 278.53 o 3 3 2 14269.76 16228.33 417.83 o 5 3 2 5736.58 6983.02 288.53 o 7 3 2 2.34 -58.88 26.92 o 9 3 2 151.30 125.32 47.49 o 11 3 2 317.71 378.23 62.37 o 13 3 2 166.08 158.74 59.61 o -14 4 2 3.63 32.04 43.67 o -12 4 2 1118.68 925.12 101.81 o -10 4 2 1045.63 1192.50 85.06 o -8 4 2 589.85 577.30 53.75 o -6 4 2 842.98 970.01 60.02 o -4 4 2 854.62 1270.90 62.86 o -2 4 2 1514.83 1993.85 81.16 o 0 4 2 2401.81 2487.86 345.01 o 2 4 2 42.51 52.86 16.43 o 4 4 2 49.23 49.61 22.93 o 6 4 2 2769.70 2960.03 154.76 o 8 4 2 110.77 89.86 36.19 o 10 4 2 394.77 324.15 52.62 o 12 4 2 566.59 577.30 76.12 o 14 4 2 184.74 238.52 59.77 o -15 5 2 497.85 459.79 88.48 o -13 5 2 160.69 198.34 57.49 o -11 5 2 1467.39 1370.84 102.63 o -9 5 2 251.07 222.90 39.60 o -7 5 2 132.94 124.67 27.32 o -5 5 2 96.02 95.31 27.57 o -3 5 2 64.32 116.37 23.75 o -1 5 2 59.03 50.27 11.50 o 1 5 2 897.22 884.91 31.26 o 3 5 2 153.66 204.20 25.45 o 5 5 2 892.37 970.09 57.01 o 7 5 2 1142.56 1153.87 69.45 o 9 5 2 429.25 362.94 54.57 o 11 5 2 5.53 18.70 45.62 o 13 5 2 889.41 767.19 98.64 o -14 6 2 293.74 357.00 70.26 o -12 6 2 0.06 47.98 37.90 o -10 6 2 798.65 671.31 75.30 o -8 6 2 1984.01 2116.07 118.08 o -6 6 2 8942.01 8898.23 324.39 o -4 6 2 5396.77 5331.94 253.32 o -2 6 2 7837.95 8859.93 306.75 o 0 6 2 349.22 260.71 20.15 o 2 6 2 1782.63 1620.58 81.97 o 4 6 2 1314.08 1144.52 67.50 o 6 6 2 59.90 64.98 30.33 o 8 6 2 2975.44 2788.12 120.36 o 10 6 2 415.59 458.82 61.24 o 12 6 2 101.16 140.52 48.39 o 14 6 2 160.11 61.97 65.63 o -13 7 2 385.57 336.59 74.25 o -11 7 2 10.26 91.24 40.58 o -9 7 2 177.58 285.11 50.66 o -7 7 2 292.07 286.01 42.53 o -5 7 2 0.18 15.70 25.86 o -3 7 2 1450.64 1728.41 90.67 o -1 7 2 358.25 356.02 25.41 o 1 7 2 2456.18 2744.38 96.76 o 3 7 2 175.75 161.02 31.72 o 5 7 2 3788.43 3609.14 151.34 o 7 7 2 463.54 452.80 56.27 o 9 7 2 1561.93 1583.34 97.26 o 11 7 2 191.13 177.85 57.17 o 13 7 2 48.18 -14.31 55.54 o -14 8 2 2.53 -56.76 58.15 o -12 8 2 1318.75 1464.20 111.25 o -10 8 2 229.39 276.09 54.65 o -8 8 2 1281.28 1295.13 87.01 o -6 8 2 94.10 138.98 41.07 o -4 8 2 5933.87 5739.77 265.68 o -2 8 2 5345.23 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