#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2206902.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_2206902_Fobs loop_ _publ_author_name 'Spek, Anthony L.' 'Ellis, Dianne D.' 'Hanssen, Rob W. J. M.' 'van Santen, Rutger A.' 'Abbenhuis, Hendricus C. L.' _publ_section_title ; 3,3-Dimethyl-1,1,1,5,5,5-hexaphenyltrisiloxane ; _journal_coeditor_code CF6456 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3324 _journal_page_last o3326 _journal_volume 61 _journal_year 2005 _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 124.125 _cell_angle_gamma 90.000 _cell_length_a 47.7051 _cell_length_b 7.6270 _cell_length_c 33.1200 _exptl_crystal_F_000 3864.00 _reflns_d_resolution_high 0.7717 _[local]_cod_data_source_file cf6456Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' s2353a in C2/c [Ph3SiOSi(Me2)OSiPh3]' _shelx_refln_list_code 4 _shelx_f_calc_maximum 592.11 _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 2 0 0 3493.65 29.47 14.74 o 4 0 0 15.32 4.91 23.01 o 6 0 0 59428.58 58052.41 2583.55 o 8 0 0 9104.98 8500.11 254.45 o 10 0 0 103867.11 101963.68 2379.39 o 12 0 0 195.77 158.83 28.37 o 14 0 0 11477.50 11334.36 397.72 o 16 0 0 0.47 -2.80 37.81 o 18 0 0 12232.36 9648.09 372.25 o 20 0 0 4117.72 3859.70 229.01 o 22 0 0 12266.28 14347.58 589.31 o 24 0 0 4764.38 4074.82 218.07 o 26 0 0 16889.44 17031.21 667.37 o 28 0 0 4049.22 4379.64 257.84 o 30 0 0 2519.75 2637.61 265.23 o 32 0 0 11016.57 10818.55 593.09 o 34 0 0 10665.73 10393.82 465.15 o 36 0 0 22453.92 23701.43 1075.67 o 38 0 0 13163.19 14344.77 817.81 o 40 0 0 0.05 89.62 143.20 o 42 0 0 670.30 638.19 201.81 o 44 0 0 1896.23 1590.03 266.45 o 46 0 0 608.10 720.77 449.43 o 48 0 0 615.82 574.68 272.60 o 50 0 0 334.79 641.40 227.63 o 1 1 0 777.58 1006.49 31.33 o 3 1 0 49574.25 49642.03 757.59 o 5 1 0 1102.50 951.16 21.33 o 7 1 0 3114.29 3373.98 58.52 o 9 1 0 70500.10 70939.71 1148.61 o 11 1 0 38663.70 39131.95 641.82 o 13 1 0 4978.79 5878.54 113.99 o 15 1 0 10441.88 9697.69 313.19 o 17 1 0 1784.21 2345.64 121.68 o 19 1 0 1995.96 2685.44 82.21 o 21 1 0 213.87 398.57 35.97 o 23 1 0 2176.93 2377.61 134.22 o 25 1 0 350.46 493.51 57.49 o 27 1 0 4089.64 3747.45 178.03 o 29 1 0 12.93 -27.79 85.07 o 31 1 0 2278.04 2131.51 116.77 o 33 1 0 5433.83 5039.65 244.82 o 35 1 0 8537.21 8279.11 337.12 o 37 1 0 11.74 84.76 100.80 o 39 1 0 291.09 379.93 156.32 o 41 1 0 342.47 300.38 123.19 o 43 1 0 1010.19 1085.70 163.28 o 45 1 0 337.61 309.98 138.46 o 47 1 0 196.18 247.06 150.51 o 49 1 0 4.14 121.96 200.58 o 0 2 0 169030.86 170715.52 5063.14 o 2 2 0 11844.58 12137.45 271.44 o 4 2 0 10843.29 10640.04 200.15 o 6 2 0 107299.20 103935.62 1666.42 o 8 2 0 638.06 535.21 24.43 o 10 2 0 40175.27 41680.65 682.91 o 12 2 0 37744.59 38860.61 816.33 o 14 2 0 63.05 77.40 25.61 o 16 2 0 514.64 559.32 37.87 o 18 2 0 4804.35 4672.24 135.27 o 20 2 0 121.57 224.32 47.64 o 22 2 0 6.47 64.13 44.24 o 24 2 0 22484.40 22327.66 540.67 o 26 2 0 8229.31 7765.81 239.42 o 28 2 0 6671.65 7048.07 278.05 o 30 2 0 391.13 286.90 91.91 o 32 2 0 9507.55 9541.37 381.69 o 34 2 0 45.66 97.06 106.11 o 36 2 0 44.74 -95.76 151.01 o 38 2 0 0.46 206.29 154.72 o 40 2 0 1594.69 1656.04 162.22 o 42 2 0 1282.19 1077.75 169.37 o 44 2 0 2075.98 2036.84 204.73 o 46 2 0 9.51 191.92 256.03 o 48 2 0 24.70 -19.29 226.42 o 50 2 0 4.08 40.24 303.93 o 1 3 0 829.90 1007.47 54.08 o 3 3 0 13.14 16.75 34.61 o 5 3 0 2485.15 2537.97 58.59 o 7 3 0 1490.56 1342.36 46.43 o 9 3 0 7263.31 6349.23 120.79 o 11 3 0 20452.89 20494.82 354.26 o 13 3 0 5038.16 5583.22 109.46 o 15 3 0 1571.95 1556.49 63.00 o 17 3 0 378.20 367.31 39.04 o 19 3 0 6945.94 7068.04 199.61 o 21 3 0 10788.63 11029.33 271.63 o 23 3 0 2433.34 2564.88 85.62 o 25 3 0 6006.28 5856.93 201.41 o 27 3 0 15652.89 15059.18 538.12 o 29 3 0 1046.96 1020.43 97.01 o 31 3 0 173.46 155.91 113.33 o 33 3 0 2.25 -74.68 131.86 o 35 3 0 38.68 180.42 97.41 o 37 3 0 823.55 920.12 116.76 o 39 3 0 4219.63 4246.95 243.24 o 41 3 0 142.87 251.28 152.34 o 43 3 0 709.92 574.68 342.59 o 45 3 0 139.71 241.60 171.47 o 47 3 0 817.51 1182.07 201.22 o 0 4 0 918.30 851.62 92.75 o 2 4 0 12.05 9.02 35.75 o 4 4 0 1944.15 2335.76 70.42 o 6 4 0 896.54 1321.26 60.01 o 8 4 0 0.41 75.94 34.34 o 10 4 0 833.60 743.58 53.35 o 12 4 0 118.90 93.14 46.89 o 14 4 0 10774.05 10490.85 230.41 o 16 4 0 25372.23 25527.76 608.17 o 18 4 0 2722.75 2728.99 109.35 o 20 4 0 1382.07 1307.05 94.35 o 22 4 0 25.23 63.27 51.17 o 24 4 0 7850.24 7852.35 240.46 o 26 4 0 8.03 -77.82 77.82 o 28 4 0 905.32 784.54 99.17 o 30 4 0 237.74 132.43 103.50 o 32 4 0 12492.38 12679.22 438.97 o 34 4 0 3084.13 3332.52 346.76 o 36 4 0 1298.30 1321.46 123.28 o 38 4 0 2466.36 2623.71 298.49 o 40 4 0 15.58 -132.55 141.18 o 42 4 0 1770.14 1429.26 464.16 o 44 4 0 512.78 357.80 258.44 o 46 4 0 19.77 83.70 346.28 o 1 5 0 6132.17 6365.48 186.03 o 3 5 0 1800.57 1732.46 73.84 o 5 5 0 366.20 488.29 61.80 o 7 5 0 182.00 150.34 43.32 o 9 5 0 8766.48 9205.64 209.51 o 11 5 0 473.81 639.40 60.00 o 13 5 0 1251.67 1150.35 67.00 o 15 5 0 14803.56 14664.92 362.07 o 17 5 0 234.90 327.11 57.61 o 19 5 0 9106.94 9012.45 283.09 o 21 5 0 2699.89 2685.46 126.34 o 23 5 0 17713.27 18382.45 576.86 o 25 5 0 191.59 136.35 112.72 o 27 5 0 11656.77 12796.75 503.38 o 29 5 0 389.66 121.57 152.62 o 31 5 0 2185.04 2049.45 260.49 o 33 5 0 609.90 890.08 144.69 o 35 5 0 237.10 74.68 206.42 o 37 5 0 4557.49 5334.16 648.35 o 39 5 0 9.40 140.12 275.77 o 41 5 0 687.50 1171.45 419.95 o 43 5 0 170.51 48.64 434.69 o 0 6 0 3.23 -72.66 72.66 o 2 6 0 635.01 607.19 67.75 o 4 6 0 4041.80 4362.73 137.84 o 6 6 0 3217.26 3210.36 110.30 o 8 6 0 4349.40 4222.47 140.08 o 10 6 0 10289.18 10272.19 271.40 o 12 6 0 9257.37 9003.65 246.14 o 14 6 0 1521.46 1679.71 88.85 o 16 6 0 1325.63 1180.70 101.03 o 18 6 0 6437.55 5940.59 279.57 o 20 6 0 183.73 420.79 111.37 o 22 6 0 51.39 33.48 116.59 o 24 6 0 3.47 112.02 141.02 o 26 6 0 10576.95 10440.02 446.40 o 28 6 0 2258.64 2454.27 234.44 o 30 6 0 8673.00 8515.03 470.04 o 32 6 0 1733.39 1667.02 209.47 o 34 6 0 328.30 518.29 177.78 o 36 6 0 94.46 158.16 209.90 o 38 6 0 533.45 394.78 242.19 o 40 6 0 325.50 451.35 276.64 o 1 7 0 4089.39 3958.60 161.42 o 3 7 0 7138.16 7412.17 239.03 o 5 7 0 14550.10 14312.38 409.41 o 7 7 0 5205.73 5365.19 207.37 o 9 7 0 45.36 37.05 91.90 o 11 7 0 201.00 254.36 116.79 o 13 7 0 5471.56 5404.58 234.68 o 15 7 0 399.07 419.95 111.84 o 17 7 0 372.24 336.27 130.99 o 19 7 0 0.76 -112.90 152.07 o 21 7 0 872.06 947.17 179.63 o 23 7 0 699.46 878.41 170.15 o 25 7 0 5105.02 4836.04 338.76 o 27 7 0 5.37 70.49 225.00 o 29 7 0 1390.56 1632.33 268.20 o 31 7 0 1005.23 905.37 219.53 o 33 7 0 16.15 -13.87 221.37 o 35 7 0 137.08 358.15 254.87 o 0 8 0 8937.22 9579.79 454.71 o 2 8 0 759.52 677.95 139.90 o 4 8 0 586.46 431.62 139.13 o 6 8 0 683.87 711.85 138.37 o 8 8 0 2457.99 2680.26 239.23 o 10 8 0 274.66 388.42 208.88 o 12 8 0 23.96 -81.55 153.86 o 14 8 0 2857.33 3132.10 230.84 o 16 8 0 46.07 88.82 192.66 o 18 8 0 342.46 538.26 145.97 o 20 8 0 734.82 691.77 234.39 o 22 8 0 198.37 109.00 182.93 o 24 8 0 88.64 303.34 194.08 o 26 8 0 305.36 545.07 382.01 o 28 8 0 263.58 591.93 234.17 o 30 8 0 85.17 44.23 249.46 o 1 9 0 1178.85 1341.05 176.42 o 3 9 0 180.37 305.94 167.03 o 5 9 0 2384.71 2229.35 285.82 o 7 9 0 2240.74 1955.66 233.88 o 9 9 0 918.78 567.31 309.44 o 11 9 0 472.13 343.11 195.94 o 13 9 0 0.00 -100.32 221.12 o 15 9 0 113.27 -14.74 361.01 o 17 9 0 304.22 104.34 281.04 o 19 9 0 374.95 216.62 272.60 o 21 9 0 441.21 -39.70 196.62 o -51 1 1 16.36 92.10 244.86 o -49 1 1 290.23 188.39 216.20 o -47 1 1 3013.55 2884.10 236.69 o -45 1 1 257.67 167.21 141.45 o -43 1 1 1799.07 1616.36 182.67 o -41 1 1 21.92 146.14 108.19 o -39 1 1 502.38 348.52 119.43 o -37 1 1 12.41 112.99 121.32 o -35 1 1 295.72 288.20 95.25 o -33 1 1 4905.54 5374.44 259.87 o -31 1 1 1.02 12.02 67.94 o -29 1 1 8620.72 8789.86 377.26 o -27 1 1 824.30 1044.58 87.51 o -25 1 1 1870.13 1567.55 91.54 o -23 1 1 3955.61 4208.41 138.12 o -21 1 1 1081.28 1246.51 52.49 o -19 1 1 12210.51 14092.96 323.39 o -17 1 1 8196.94 9574.99 207.02 o -15 1 1 10034.40 10472.97 247.12 o -13 1 1 552.42 632.74 23.76 o -11 1 1 4819.55 5056.02 87.98 o -9 1 1 32106.57 32131.82 480.95 o -7 1 1 40437.39 40000.64 657.29 o -5 1 1 393.59 477.39 17.25 o -3 1 1 1926.73 2131.17 49.71 o -1 1 1 819.90 1112.67 32.96 o 1 1 1 7647.69 7964.84 137.49 o 3 1 1 1396.59 1338.66 26.21 o 5 1 1 272.60 335.76 16.50 o 7 1 1 43082.40 42209.45 643.46 o 9 1 1 4375.49 4534.27 72.97 o 11 1 1 413.69 463.20 26.71 o 13 1 1 40221.60 41750.31 895.23 o 15 1 1 9134.16 9634.85 211.20 o 17 1 1 3294.82 3772.83 171.78 o 19 1 1 802.01 755.83 61.48 o 21 1 1 1090.24 937.20 61.30 o 23 1 1 276.33 123.91 84.90 o 25 1 1 171.44 125.44 75.85 o 27 1 1 3697.38 3319.72 306.27 o 29 1 1 67.45 147.15 168.49 o 31 1 1 5581.04 6036.49 197.79 o 33 1 1 685.49 752.94 110.60 o 35 1 1 217.30 141.76 106.54 o 37 1 1 204.08 164.96 128.38 o 39 1 1 98.62 342.81 125.28 o 41 1 1 418.81 380.24 115.82 o 43 1 1 69.61 103.62 118.64 o 45 1 1 841.47 746.33 243.13 o 47 1 1 353.68 283.49 170.08 o 49 1 1 743.01 1046.66 229.33 o -50 2 1 947.78 677.82 289.52 o -48 2 1 480.49 411.68 224.23 o -46 2 1 1869.36 2052.57 235.50 o -44 2 1 2592.86 2616.23 257.24 o -42 2 1 0.10 -58.17 145.49 o -40 2 1 6.99 305.21 165.97 o -38 2 1 59.24 164.13 93.69 o -36 2 1 795.11 731.41 106.22 o -34 2 1 12.95 44.97 124.71 o -32 2 1 3758.54 3431.12 155.90 o -30 2 1 866.69 895.11 89.23 o -28 2 1 17.69 -43.58 55.42 o -26 2 1 8297.49 7994.06 225.24 o -24 2 1 244.47 215.14 74.87 o -22 2 1 1143.02 1183.91 63.73 o -20 2 1 2338.69 2727.37 85.59 o -18 2 1 0.00 18.46 30.06 o -16 2 1 9912.37 10796.93 210.59 o -14 2 1 421.48 645.93 41.07 o -12 2 1 1291.95 1302.92 38.15 o -10 2 1 17307.09 18107.72 353.47 o -8 2 1 35437.14 35174.90 595.63 o -6 2 1 4771.79 4692.23 75.39 o -4 2 1 11879.72 11431.06 201.91 o -2 2 1 11572.76 11488.44 243.09 o 0 2 1 18605.02 18385.25 415.69 o 2 2 1 97.46 56.09 20.00 o 4 2 1 25683.04 26445.70 426.34 o 6 2 1 1843.60 1999.61 39.32 o 8 2 1 50075.09 51044.50 785.21 o 10 2 1 43998.01 44192.69 737.13 o 12 2 1 3874.52 4189.96 95.24 o 14 2 1 2628.42 2443.60 60.74 o 16 2 1 783.32 783.46 50.56 o 18 2 1 1686.51 2045.09 83.56 o 20 2 1 6589.07 6867.93 156.70 o 22 2 1 161.86 209.32 49.69 o 24 2 1 1879.01 1895.04 92.81 o 26 2 1 1913.32 1740.38 150.81 o 28 2 1 1749.54 2023.26 138.79 o 30 2 1 0.17 -74.59 74.59 o 32 2 1 2320.11 2584.01 246.11 o 34 2 1 2024.40 2013.56 136.02 o 36 2 1 1861.88 1635.52 288.29 o 38 2 1 1024.24 1027.82 131.02 o 40 2 1 41.64 -79.16 151.72 o 42 2 1 805.93 677.82 331.54 o 44 2 1 7.60 291.10 170.06 o 46 2 1 1929.90 1726.64 212.11 o 48 2 1 9.12 56.49 242.87 o -49 3 1 1118.90 777.46 240.38 o -47 3 1 1.54 134.76 264.46 o -45 3 1 836.20 626.46 186.77 o -43 3 1 2217.11 2139.45 239.35 o -41 3 1 186.49 139.55 131.17 o -39 3 1 1032.54 1071.61 169.22 o -37 3 1 149.29 102.51 125.31 o -35 3 1 3811.41 4028.87 197.31 o -33 3 1 2506.31 2520.97 144.17 o -31 3 1 304.17 319.03 75.18 o -29 3 1 843.12 892.07 111.83 o -27 3 1 1069.86 1086.59 86.02 o -25 3 1 6470.24 6780.66 179.99 o -23 3 1 1123.31 1132.75 54.87 o -21 3 1 3124.53 3391.27 115.68 o -19 3 1 3265.29 3963.18 117.98 o -17 3 1 7578.66 7715.29 208.29 o -15 3 1 2175.81 2507.17 58.61 o -13 3 1 2218.95 2338.93 57.49 o -11 3 1 1423.53 1287.64 49.59 o -9 3 1 14198.36 15598.04 389.16 o -7 3 1 381.75 581.39 30.43 o -5 3 1 8768.94 9218.04 178.03 o -3 3 1 15.13 59.01 30.07 o -1 3 1 3038.09 3092.34 77.98 o 1 3 1 809.60 1284.11 52.52 o 3 3 1 1988.52 1860.52 49.89 o 5 3 1 39.28 46.94 23.35 o 7 3 1 7633.38 7768.86 212.68 o 9 3 1 4233.16 4145.34 87.72 o 11 3 1 14401.51 14773.07 261.07 o 13 3 1 2102.27 2300.35 58.45 o 15 3 1 12595.80 12840.98 300.05 o 17 3 1 35.85 106.56 44.86 o 19 3 1 13623.27 14040.78 272.83 o 21 3 1 1.70 -14.11 42.93 o 23 3 1 0.09 -68.31 87.79 o 25 3 1 296.17 394.14 80.74 o 27 3 1 436.01 428.03 67.17 o 29 3 1 3.84 41.10 87.87 o 31 3 1 178.34 121.10 103.15 o 33 3 1 8072.84 8590.11 317.30 o 35 3 1 57.88 150.85 101.19 o 37 3 1 4504.72 4591.44 225.65 o 39 3 1 2305.16 1897.05 207.40 o 41 3 1 1104.92 1082.06 139.44 o 43 3 1 1429.86 1120.11 258.80 o 45 3 1 2162.80 2323.02 307.33 o 47 3 1 327.92 5.28 386.76 o -46 4 1 9.17 349.75 309.68 o -44 4 1 15.58 -31.05 240.20 o -42 4 1 1900.35 1731.89 296.95 o -40 4 1 1444.52 979.57 158.33 o -38 4 1 4278.54 4361.32 272.90 o -36 4 1 800.01 924.08 171.68 o -34 4 1 2317.54 2274.64 153.65 o -32 4 1 50.68 122.36 91.95 o -30 4 1 39.81 66.09 90.00 o -28 4 1 4149.67 4278.72 191.68 o -26 4 1 736.64 732.11 70.72 o -24 4 1 7.43 19.31 121.23 o -22 4 1 525.36 546.69 56.44 o -20 4 1 37011.93 36503.95 806.87 o -18 4 1 157.91 177.83 44.65 o -16 4 1 5282.82 4916.66 124.77 o -14 4 1 10987.65 10759.21 256.89 o -12 4 1 5230.48 4875.16 120.61 o -10 4 1 5918.58 6625.54 141.05 o -8 4 1 200.31 60.22 32.97 o -6 4 1 87.72 76.90 38.63 o -4 4 1 89.56 189.31 39.09 o -2 4 1 562.89 1446.88 207.58 o 0 4 1 0.07 8.64 37.63 o 2 4 1 4757.59 5369.29 143.62 o 4 4 1 7358.01 7531.11 177.67 o 6 4 1 9198.20 8750.57 180.92 o 8 4 1 10560.85 11428.91 255.39 o 10 4 1 6761.92 7135.35 167.44 o 12 4 1 4800.83 5074.74 124.54 o 14 4 1 25.51 -0.24 52.29 o 16 4 1 37793.97 37498.38 1020.32 o 18 4 1 5457.12 5522.60 221.86 o 20 4 1 2.01 -52.56 52.56 o 22 4 1 16918.13 16762.86 422.03 o 24 4 1 1737.36 1632.88 101.95 o 26 4 1 4668.51 4209.26 194.79 o 28 4 1 167.81 79.06 86.77 o 30 4 1 71.57 186.34 192.48 o 32 4 1 27.37 62.69 82.62 o 34 4 1 313.91 214.47 146.75 o 36 4 1 53.11 -68.76 178.32 o 38 4 1 1205.61 1338.01 143.46 o 40 4 1 379.05 455.17 129.03 o 42 4 1 4061.45 4519.72 445.77 o 44 4 1 168.05 107.37 246.02 o -43 5 1 1500.12 1775.99 356.15 o -41 5 1 659.98 449.43 316.81 o -39 5 1 262.72 206.74 252.73 o -37 5 1 2930.22 2738.00 235.09 o -35 5 1 1126.73 928.94 160.99 o -33 5 1 33.31 6.82 158.27 o -31 5 1 17.45 229.26 112.86 o 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