#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/63/2016374.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_2016374_Fobs loop_ _publ_author_name 'Lennartson, Anders' 'H\%akansson, Mikael' _publ_section_title ; Degradation of silicone grease by Grignard reagents: bis(\m-dimethylphenylsilanolato-\k^2^O:O)bis[bromido(diethyl ether)magnesium(II)] ; _journal_coeditor_code DN3070 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m8 _journal_page_last m9 _journal_volume 64 _journal_year 2008 _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 91.773 _cell_angle_gamma 90.000 _cell_length_a 10.5525 _cell_length_b 11.4674 _cell_length_c 13.4124 _exptl_crystal_F_000 680.00 _reflns_d_resolution_high 0.8107 _[local]_cod_data_source_file dn3070Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title I _shelx_refln_list_code 4 _shelx_f_calc_maximum 116.48 _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 3 1 0 3.62 8.24 1.88 o 4 1 0 181.83 195.44 7.56 o 5 1 0 585.59 529.22 18.48 o 0 2 0 907.01 874.38 36.45 o 1 2 0 264.95 261.57 8.97 o 5 2 0 3554.80 3188.01 123.48 o 6 2 0 2419.46 2252.48 55.38 o 1 3 0 1389.73 1329.12 30.11 o 2 3 0 41.57 67.15 4.94 o 3 3 0 785.48 809.39 15.39 o 4 3 0 31.42 97.48 30.35 o 5 3 0 2171.52 2218.86 50.04 o 6 3 0 254.77 254.34 6.54 o 7 3 0 203.70 216.96 5.59 o 8 3 0 104.38 94.38 8.88 o 9 3 0 550.88 561.49 16.49 o 2 4 0 2006.01 2034.87 34.93 o 4 4 0 1744.00 1809.14 39.15 o 5 4 0 6202.14 6234.42 214.33 o 6 4 0 1925.07 1805.15 34.08 o 7 4 0 3012.50 3015.78 64.99 o 8 4 0 471.32 457.31 10.64 o 9 4 0 2261.29 2387.98 52.56 o 10 4 0 57.45 65.81 6.23 o 1 5 0 76.98 84.05 7.98 o 2 5 0 2587.53 2168.70 58.13 o 3 5 0 523.49 483.08 17.41 o 4 5 0 618.45 573.03 48.66 o 5 5 0 169.37 165.19 8.75 o 6 5 0 1364.88 1300.40 22.02 o 7 5 0 5.88 8.02 4.12 o 8 5 0 304.68 293.38 8.71 o 9 5 0 148.53 148.11 6.55 o 10 5 0 225.67 243.12 21.22 o 11 5 0 33.04 34.24 5.72 o 0 6 0 244.16 209.88 13.37 o 2 6 0 92.65 138.23 9.96 o 4 6 0 29.44 20.80 6.54 o 5 6 0 1340.52 1358.28 48.40 o 6 6 0 1713.65 1730.30 35.38 o 7 6 0 3512.08 3705.01 67.26 o 8 6 0 1202.04 1118.11 43.79 o 9 6 0 2451.41 2490.04 52.63 o 10 6 0 32.08 23.36 4.06 o 11 6 0 1081.39 1126.38 31.26 o 1 7 0 6.53 13.96 7.70 o 2 7 0 1615.31 1527.41 27.33 o 3 7 0 31.79 33.09 8.45 o 4 7 0 1218.73 1174.95 25.88 o 5 7 0 682.86 722.12 19.74 o 6 7 0 165.85 187.03 11.30 o 7 7 0 327.41 366.63 13.05 o 8 7 0 51.69 62.95 8.50 o 9 7 0 32.43 25.60 6.70 o 10 7 0 311.73 314.72 10.57 o 11 7 0 36.87 28.97 8.40 o 0 8 0 1772.51 1796.94 183.67 o 1 8 0 104.74 108.81 12.06 o 2 8 0 2021.44 2081.82 36.29 o 3 8 0 2712.21 2683.81 98.82 o 4 8 0 5412.49 5518.26 120.54 o 5 8 0 4158.58 3908.67 86.69 o 6 8 0 2508.66 2429.06 80.77 o 7 8 0 594.24 598.07 17.21 o 8 8 0 315.70 313.83 13.83 o 9 8 0 404.34 412.71 14.21 o 10 8 0 636.38 673.03 19.52 o 1 9 0 497.41 518.60 18.75 o 2 9 0 430.51 430.54 17.30 o 3 9 0 2231.75 2235.40 121.53 o 4 9 0 11.09 15.90 16.71 o 5 9 0 207.25 210.09 14.20 o 6 9 0 93.05 99.22 11.76 o 7 9 0 917.74 883.14 41.99 o 8 9 0 194.93 198.99 12.61 o 9 9 0 1.34 4.07 16.44 o 10 9 0 131.70 116.51 9.58 o 0 10 0 2683.74 2841.34 268.19 o 1 10 0 17.42 23.16 9.93 o 2 10 0 4606.30 4451.94 122.67 o 3 10 0 26.26 27.22 10.52 o 4 10 0 3502.86 3395.75 84.20 o 5 10 0 71.84 71.97 12.41 o 6 10 0 1192.99 1221.96 71.02 o 7 10 0 390.68 390.48 16.41 o 8 10 0 2067.17 1994.45 58.97 o 9 10 0 78.65 69.03 8.98 o 1 11 0 252.62 214.88 27.66 o 2 11 0 69.41 81.07 12.91 o 3 11 0 0.25 7.74 16.76 o 4 11 0 127.38 106.15 12.55 o 5 11 0 28.87 31.18 9.58 o 6 11 0 56.54 60.61 10.83 o 7 11 0 1.57 12.42 15.17 o 8 11 0 1226.65 1280.95 42.35 o 0 12 0 5085.40 5275.26 348.44 o 1 12 0 212.49 239.15 17.35 o 2 12 0 1454.87 1572.40 59.58 o 3 12 0 87.75 74.77 11.98 o 4 12 0 326.93 315.09 23.88 o 5 12 0 1472.02 1527.52 34.33 o 6 12 0 416.06 415.43 18.56 o 1 13 0 247.68 271.31 18.15 o 2 13 0 311.02 310.40 19.57 o 3 13 0 480.82 471.76 23.71 o 4 13 0 111.79 96.40 13.63 o 5 13 0 48.77 37.67 9.59 o 0 14 0 4.57 10.31 25.08 o 1 14 0 713.38 708.95 35.90 o -3 0 1 185.70 191.60 7.20 o -4 1 1 345.30 389.18 11.69 o -2 1 1 420.49 449.80 12.09 o -1 1 1 771.65 824.85 17.16 o 1 1 1 107.89 106.16 6.20 o 4 1 1 93.19 109.91 3.46 o 6 1 1 420.76 429.93 12.41 o -7 2 1 31.72 32.40 5.88 o -6 2 1 738.05 780.87 20.77 o -5 2 1 180.16 181.65 5.02 o -4 2 1 194.34 197.21 5.01 o -2 2 1 274.77 307.37 7.63 o 0 2 1 366.25 382.51 7.59 o 1 2 1 355.55 385.17 11.75 o 2 2 1 797.25 880.73 22.16 o 3 2 1 941.44 967.98 18.93 o 4 2 1 5.44 4.65 2.05 o 6 2 1 15.28 19.41 2.72 o 7 2 1 255.43 241.09 8.11 o 8 2 1 264.87 264.19 11.93 o -9 3 1 2875.09 2730.93 65.37 o -8 3 1 771.07 732.11 30.30 o -7 3 1 4120.34 3901.01 170.14 o -6 3 1 1146.95 1205.76 27.29 o -5 3 1 3360.78 3289.94 86.70 o -3 3 1 846.84 884.68 16.49 o -1 3 1 1592.50 1638.65 28.43 o 0 3 1 3031.03 2472.72 90.03 o 5 3 1 845.46 791.85 15.76 o 6 3 1 648.54 637.01 10.80 o 7 3 1 465.21 461.59 11.89 o 8 3 1 845.11 838.93 33.47 o 9 3 1 41.39 32.77 4.90 o -10 4 1 205.98 227.45 8.89 o -9 4 1 4.03 5.92 3.30 o -8 4 1 5.75 12.72 4.98 o -7 4 1 206.76 193.44 6.96 o -6 4 1 50.01 60.24 6.01 o -5 4 1 0.79 85.12 32.64 o -4 4 1 1308.04 1328.20 44.27 o -3 4 1 398.28 457.73 44.51 o -2 4 1 2095.80 2005.05 48.12 o -1 4 1 14.92 12.42 4.61 o 0 4 1 363.17 386.58 10.25 o 1 4 1 2229.33 2294.17 46.30 o 2 4 1 1194.67 1289.99 54.86 o 3 4 1 2938.06 3000.76 60.59 o 4 4 1 450.15 421.49 20.76 o 5 4 1 2187.32 2293.33 44.81 o 6 4 1 2368.94 2287.33 40.73 o 7 4 1 228.55 241.37 7.89 o 8 4 1 558.76 555.62 12.16 o 9 4 1 3247.15 3392.27 126.02 o 10 4 1 163.56 160.99 14.21 o -11 5 1 243.57 244.86 9.66 o -10 5 1 936.65 1047.05 59.49 o -9 5 1 651.05 669.63 19.95 o -8 5 1 2560.03 2632.66 42.70 o -7 5 1 1589.56 1651.38 24.99 o -6 5 1 5226.21 5121.50 181.96 o -5 5 1 1275.27 1252.10 43.42 o -3 5 1 1112.47 1212.79 21.81 o -1 5 1 545.51 683.00 15.36 o 1 5 1 104.14 136.95 9.12 o 2 5 1 759.26 688.52 22.34 o 3 5 1 609.56 646.47 16.43 o 4 5 1 2963.67 2966.84 61.91 o 5 5 1 128.16 133.23 9.24 o 6 5 1 9145.16 7474.08 289.37 o 7 5 1 763.43 735.13 15.80 o 8 5 1 7657.64 7845.97 159.69 o 9 5 1 96.48 88.21 6.17 o 10 5 1 682.81 768.80 43.53 o 11 5 1 92.40 76.06 7.09 o -11 6 1 110.04 105.42 12.29 o -10 6 1 997.86 1035.14 21.65 o -9 6 1 116.04 115.83 7.91 o -8 6 1 14.82 15.15 4.55 o -7 6 1 1660.35 1689.08 53.95 o -6 6 1 6492.47 6327.28 151.77 o -5 6 1 555.26 594.24 23.40 o -4 6 1 462.98 431.81 13.47 o -3 6 1 10.54 14.21 6.25 o -2 6 1 231.94 214.42 10.75 o -1 6 1 63.97 72.53 8.91 o 0 6 1 56.67 63.93 8.38 o 1 6 1 55.73 54.19 7.69 o 2 6 1 2230.65 2072.78 44.56 o 3 6 1 5.41 5.23 12.13 o 4 6 1 3628.60 3546.70 62.81 o 5 6 1 1295.26 1279.97 64.75 o 6 6 1 1077.73 1072.04 20.89 o 7 6 1 232.32 223.78 10.33 o 8 6 1 455.75 443.57 11.74 o 9 6 1 33.42 22.44 4.90 o 10 6 1 49.92 44.76 4.58 o 11 6 1 27.63 19.79 6.01 o -11 7 1 64.98 44.91 6.52 o -10 7 1 1206.43 1231.38 25.23 o -9 7 1 1902.06 2007.03 36.58 o -8 7 1 871.59 863.02 20.48 o -7 7 1 2980.19 3131.86 75.95 o -6 7 1 4382.70 4223.09 106.08 o -5 7 1 19.55 16.80 8.73 o -4 7 1 5346.88 5074.10 82.38 o -3 7 1 350.93 335.66 14.36 o -2 7 1 4127.11 3900.20 106.24 o -1 7 1 6168.06 5831.36 157.02 o 0 7 1 5301.00 4605.04 339.03 o 1 7 1 3907.25 3899.15 75.51 o 2 7 1 1683.03 1591.92 32.08 o 3 7 1 2078.29 2121.12 41.11 o 4 7 1 3752.19 3839.95 97.73 o 5 7 1 839.77 781.26 20.72 o 6 7 1 1922.79 2017.84 64.64 o 7 7 1 1421.66 1498.82 32.06 o 8 7 1 1854.23 1916.50 37.57 o 9 7 1 990.80 1044.99 21.90 o 10 7 1 763.21 762.62 18.07 o 11 7 1 99.84 88.15 5.33 o -10 8 1 440.41 422.10 14.00 o -9 8 1 597.56 619.92 16.81 o -8 8 1 29.56 22.91 6.83 o -7 8 1 58.01 66.78 10.08 o -6 8 1 457.44 504.82 26.18 o -5 8 1 95.11 107.98 11.86 o -4 8 1 39.95 36.10 9.64 o -3 8 1 1176.02 1008.11 32.19 o -2 8 1 2004.70 2031.32 69.54 o -1 8 1 2134.00 2077.88 39.92 o 0 8 1 175.84 168.14 13.66 o 1 8 1 2338.17 2342.04 91.35 o 2 8 1 487.93 499.61 17.90 o 3 8 1 18.08 19.28 9.05 o 4 8 1 67.88 51.59 10.02 o 5 8 1 169.78 158.72 12.66 o 6 8 1 1003.81 1018.91 53.84 o 7 8 1 120.55 141.08 11.13 o 8 8 1 918.15 964.44 21.41 o 9 8 1 303.30 335.75 12.21 o 10 8 1 80.13 64.87 8.23 o -10 9 1 207.25 205.98 13.16 o -9 9 1 1188.38 1228.28 25.77 o -8 9 1 885.91 943.40 22.14 o -7 9 1 1772.63 1849.06 45.95 o -6 9 1 415.17 476.62 16.90 o -5 9 1 3654.08 3634.23 129.41 o -4 9 1 9.73 10.67 11.75 o -3 9 1 2993.02 3060.02 85.46 o -2 9 1 893.92 898.32 22.50 o -1 9 1 1607.93 1461.43 65.98 o 0 9 1 1959.20 1795.73 53.23 o 1 9 1 6672.43 6618.29 112.87 o 2 9 1 1555.60 1547.31 60.60 o 3 9 1 6964.34 6984.74 103.70 o 4 9 1 613.76 575.84 20.84 o 5 9 1 3013.16 3038.95 71.43 o 6 9 1 447.78 410.95 21.87 o 7 9 1 846.37 813.99 20.67 o 8 9 1 19.48 24.14 6.82 o 9 9 1 1134.94 1112.62 30.20 o -9 10 1 2.26 14.17 11.88 o -8 10 1 561.33 546.41 20.09 o -7 10 1 108.77 92.69 10.93 o -6 10 1 47.44 47.50 12.01 o -5 10 1 326.74 329.49 15.80 o -4 10 1 37.18 39.61 10.27 o -3 10 1 92.44 86.49 12.19 o -2 10 1 208.00 207.77 18.00 o -1 10 1 903.27 887.74 35.10 o 0 10 1 493.35 507.35 20.42 o 1 10 1 672.65 620.53 23.15 o 2 10 1 260.04 223.92 15.98 o 3 10 1 537.26 545.05 19.49 o 4 10 1 414.76 412.83 21.29 o 5 10 1 1488.80 1635.89 53.36 o 6 10 1 13.15 22.11 11.76 o 7 10 1 29.13 24.32 7.45 o 8 10 1 852.47 844.78 21.60 o 9 10 1 69.43 68.66 9.31 o -7 11 1 1462.02 1562.82 29.92 o -6 11 1 4.69 15.10 12.66 o -5 11 1 1074.59 1117.28 31.98 o -4 11 1 263.02 281.41 15.17 o -3 11 1 2457.04 2508.91 124.27 o -2 11 1 1604.04 1637.59 42.30 o -1 11 1 3803.66 3829.41 71.82 o 0 11 1 497.02 482.41 21.28 o 1 11 1 3618.92 3653.20 143.57 o 2 11 1 482.70 493.85 32.56 o 3 11 1 605.06 613.56 34.46 o 4 11 1 131.24 141.35 14.53 o 5 11 1 2874.40 2933.65 118.99 o 6 11 1 15.38 17.35 10.68 o 7 11 1 4106.24 4258.31 75.93 o 8 11 1 58.71 54.69 11.87 o -6 12 1 84.08 64.92 13.20 o -5 12 1 462.21 471.44 19.85 o -4 12 1 241.04 222.54 17.60 o -3 12 1 13.63 12.11 12.45 o -2 12 1 95.06 111.78 15.48 o -1 12 1 88.77 96.23 14.20 o 0 12 1 522.38 539.35 21.74 o 1 12 1 370.56 363.11 21.44 o 2 12 1 340.81 336.99 18.66 o 3 12 1 324.29 324.55 16.99 o 4 12 1 385.37 362.75 18.96 o 5 12 1 250.66 320.35 16.79 o 6 12 1 154.00 131.91 13.52 o -5 13 1 1296.08 1266.03 63.49 o -4 13 1 71.18 74.15 12.18 o -3 13 1 2462.79 2539.68 92.69 o -2 13 1 407.89 359.90 23.39 o -1 13 1 202.59 195.00 16.98 o 0 13 1 2645.81 2575.55 104.35 o 1 13 1 429.42 461.19 26.31 o 2 13 1 1728.77 1681.98 122.59 o 3 13 1 1809.82 1827.43 66.20 o 4 13 1 531.37 493.08 32.41 o 5 13 1 805.35 832.07 33.71 o -1 14 1 405.79 394.71 22.18 o 0 14 1 391.38 402.28 34.40 o 1 14 1 57.51 36.16 9.54 o 4 0 2 1256.01 1166.49 31.17 o -6 1 2 1671.69 1687.91 28.99 o -5 1 2 518.46 459.36 9.49 o -4 1 2 142.93 152.54 4.34 o -3 1 2 301.60 286.56 6.52 o -2 1 2 2553.24 2037.68 78.42 o -1 1 2 77.47 75.92 3.48 o 4 1 2 223.69 210.65 5.30 o 5 1 2 260.76 333.13 7.00 o 6 1 2 1687.04 1565.32 26.19 o 7 1 2 1391.47 1240.49 33.62 o -8 2 2 161.99 162.20 8.24 o -7 2 2 17.01 14.32 4.20 o -6 2 2 2409.53 2177.50 31.60 o -5 2 2 345.42 389.80 8.08 o -3 2 2 2327.56 2206.47 37.76 o 3 2 2 28.15 27.11 3.94 o 5 2 2 1125.28 1047.61 27.79 o 6 2 2 1327.71 1298.05 28.10 o 7 2 2 2712.94 2657.32 45.25 o -9 3 2 301.50 304.05 14.09 o -8 3 2 275.02 246.02 10.92 o -7 3 2 178.71 180.06 5.96 o -6 3 2 295.97 284.38 7.81 o -5 3 2 3118.17 2985.36 42.27 o -4 3 2 2956.66 2818.02 61.30 o 0 3 2 72.86 79.35 5.84 o 1 3 2 51.41 112.17 27.18 o 3 3 2 218.46 188.41 13.22 o 4 3 2 4575.75 3907.15 153.99 o 5 3 2 4526.79 4486.88 93.57 o 6 3 2 2433.39 2362.74 40.72 o 7 3 2 590.88 571.08 12.17 o 8 3 2 38.84 32.57 3.11 o 9 3 2 203.93 194.06 9.58 o -10 4 2 378.34 427.07 12.16 o -9 4 2 2737.31 2711.24 79.93 o -8 4 2 219.16 217.67 6.86 o -7 4 2 4217.12 4166.40 84.80 o -6 4 2 234.60 227.33 8.23 o -4 4 2 558.35 521.91 16.97 o -3 4 2 3719.96 3602.70 88.68 o -1 4 2 89.87 72.14 6.75 o 0 4 2 3554.99 3426.55 66.75 o 2 4 2 849.24 965.77 24.54 o 3 4 2 3895.54 3284.38 45.91 o 4 4 2 230.37 225.22 8.91 o 5 4 2 4552.43 4206.91 78.15 o 6 4 2 2654.19 2661.59 78.34 o 7 4 2 785.05 797.89 19.91 o 8 4 2 2015.62 2059.79 38.08 o 9 4 2 784.71 816.28 35.73 o 10 4 2 128.68 136.04 7.05 o -11 5 2 502.72 496.06 22.79 o -10 5 2 582.44 620.45 20.32 o -9 5 2 1284.12 1322.27 33.05 o -8 5 2 470.13 481.38 11.94 o -7 5 2 904.29 896.45 18.92 o -6 5 2 1455.58 1473.76 24.27 o -5 5 2 242.76 226.38 10.74 o -4 5 2 5.38 30.22 15.05 o -3 5 2 104.87 120.68 8.82 o -2 5 2 90.19 117.27 8.31 o -1 5 2 3349.36 3378.44 64.19 o 0 5 2 144.10 147.61 9.54 o 1 5 2 6944.58 5976.17 218.22 o 2 5 2 266.19 271.41 13.42 o 3 5 2 2169.99 2141.79 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