#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/16/2011646.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_2011646_Fobs loop_ _publ_author_name 'Kouvetakis, John' 'Ritter, Cole' 'Groy, Thomas L.' _publ_section_title ; The centrosymmetric dimer of dichloro(trimethylsiloxy)aluminium ; _journal_issue 12 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first e564 _journal_volume 56 _journal_year 2000 _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 101.423 _cell_angle_gamma 90.000 _cell_length_a 6.7860 _cell_length_b 9.1740 _cell_length_c 14.9820 _exptl_crystal_F_000 384.00 _reflns_d_resolution_high 0.8418 _[local]_cod_data_source_file qa0441Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' AlClOTMS in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 152.10 _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 2 0 0 12200.20 11280.32 53.76 o 4 0 0 931.78 921.11 25.54 o 6 0 0 640.06 713.28 29.21 o 1 1 0 570.64 544.03 10.85 o 2 1 0 493.80 332.20 12.96 o 3 1 0 89.06 117.76 12.45 o 4 1 0 1374.03 1479.31 30.65 o 5 1 0 76.11 117.17 17.58 o 6 1 0 7.53 9.30 16.30 o 7 1 0 6.07 8.65 20.17 o 0 2 0 1068.00 1433.10 17.37 o 1 2 0 2119.62 2002.11 22.91 o 2 2 0 931.18 807.00 17.43 o 3 2 0 3421.16 3642.72 40.73 o 4 2 0 1718.30 1741.02 33.42 o 5 2 0 45.67 79.81 17.09 o 6 2 0 324.53 358.14 24.05 o 7 2 0 115.10 105.79 23.50 o 1 3 0 4306.91 4765.67 39.28 o 2 3 0 2.98 11.70 9.58 o 3 3 0 34.85 5.15 11.59 o 4 3 0 1.34 -14.53 14.53 o 5 3 0 101.62 115.38 18.21 o 6 3 0 1.61 -7.51 17.51 o 7 3 0 156.82 185.12 21.24 o 0 4 0 2752.10 2435.89 30.49 o 1 4 0 1038.11 1235.04 24.36 o 2 4 0 2405.40 2440.79 35.69 o 3 4 0 927.53 875.07 25.17 o 4 4 0 16.21 40.92 16.02 o 5 4 0 1.79 10.82 17.30 o 6 4 0 191.36 171.79 23.79 o 7 4 0 17.86 41.25 19.05 o 1 5 0 280.95 253.47 15.74 o 2 5 0 631.17 665.76 21.59 o 3 5 0 40.26 20.98 15.74 o 4 5 0 8.47 26.02 16.02 o 5 5 0 391.50 340.11 25.80 o 6 5 0 7.39 0.00 0.02 o 7 5 0 11.73 26.81 20.10 o 0 6 0 2207.03 2235.09 37.88 o 1 6 0 164.80 157.29 15.06 o 2 6 0 1888.14 1797.81 37.04 o 3 6 0 424.83 423.48 24.54 o 4 6 0 82.45 88.35 18.12 o 5 6 0 23.71 46.72 15.57 o 6 6 0 23.33 3.03 18.23 o 1 7 0 2660.57 2564.86 45.34 o 2 7 0 724.36 669.19 28.07 o 3 7 0 4.06 9.49 16.60 o 4 7 0 195.87 201.06 20.89 o 5 7 0 236.04 275.85 25.86 o 6 7 0 24.97 36.61 19.98 o 0 8 0 275.04 307.63 22.30 o 1 8 0 10.34 -13.85 13.85 o 2 8 0 374.57 371.64 22.44 o 3 8 0 0.05 16.32 16.32 o 4 8 0 92.31 76.92 20.71 o 5 8 0 13.39 6.46 19.40 o 1 9 0 109.60 118.06 18.77 o 2 9 0 213.01 215.01 22.92 o 3 9 0 373.67 371.62 27.87 o 4 9 0 23.75 30.17 20.12 o 0 10 0 280.86 250.09 24.11 o 1 10 0 21.69 -18.56 18.56 o 2 10 0 28.74 29.49 19.66 o 3 10 0 3.36 13.99 20.98 o -7 0 1 177.98 165.56 22.46 o -5 0 1 760.61 711.65 26.51 o -3 0 1 1151.48 1244.96 23.72 o -1 0 1 10629.64 9244.43 33.58 o 1 0 1 7140.24 6918.40 31.73 o 3 0 1 1136.75 1201.53 24.11 o 5 0 1 251.70 178.67 19.85 o 7 0 1 399.31 341.80 26.28 o -7 1 1 222.28 262.32 25.40 o -6 1 1 650.40 667.35 29.72 o -5 1 1 176.93 203.75 19.05 o -4 1 1 1336.89 1298.90 28.19 o -3 1 1 213.75 177.66 12.99 o -2 1 1 70.78 40.53 9.23 o -1 1 1 2214.93 2498.73 20.13 o 0 1 1 7702.02 7348.59 27.98 o 1 1 1 766.56 943.34 14.73 o 2 1 1 8438.03 9557.38 52.66 o 3 1 1 2553.42 2398.96 33.26 o 4 1 1 70.01 41.02 14.20 o 5 1 1 990.33 928.34 28.55 o 6 1 1 386.25 356.41 23.93 o 7 1 1 68.22 82.35 20.59 o -7 2 1 2.03 2.89 20.21 o -6 2 1 9.15 4.69 16.39 o -5 2 1 577.25 519.45 24.19 o -4 2 1 195.11 206.21 16.79 o -3 2 1 1179.81 1078.45 22.90 o -2 2 1 3919.39 4318.00 36.16 o -1 2 1 177.27 148.44 11.17 o 0 2 1 450.20 557.38 12.68 o 1 2 1 10771.79 11262.11 52.08 o 2 2 1 1501.55 1614.63 24.09 o 3 2 1 7179.42 7318.31 58.05 o 4 2 1 40.13 38.82 13.97 o 5 2 1 86.01 84.25 17.63 o 6 2 1 3.77 -14.81 17.28 o 7 2 1 198.67 222.44 27.05 o -7 3 1 12.21 -11.96 20.91 o -6 3 1 1.06 -4.92 17.21 o -5 3 1 515.32 527.73 23.63 o -4 3 1 634.55 620.47 22.28 o -3 3 1 2071.66 1938.59 32.11 o -2 3 1 49.29 48.55 10.80 o -1 3 1 2060.96 2314.87 28.28 o 0 3 1 2043.78 2440.66 26.74 o 1 3 1 37.87 56.54 10.19 o 2 3 1 400.07 578.85 17.97 o 3 3 1 8.91 2.63 11.84 o 4 3 1 267.60 286.36 19.87 o 5 3 1 223.10 235.26 22.90 o 6 3 1 92.61 135.92 20.52 o 7 3 1 129.43 170.66 24.83 o -7 4 1 61.35 81.30 21.89 o -6 4 1 111.49 98.68 18.19 o -5 4 1 104.22 134.10 19.17 o -4 4 1 977.50 854.43 28.24 o -3 4 1 202.01 190.28 14.74 o -2 4 1 0.05 14.97 10.89 o -1 4 1 4.56 9.35 9.35 o 0 4 1 331.27 279.10 13.69 o 1 4 1 16.08 12.80 10.47 o 2 4 1 180.44 130.83 12.94 o 3 4 1 442.87 420.04 19.57 o 4 4 1 122.40 120.74 18.28 o 5 4 1 361.72 379.92 24.44 o 6 4 1 455.22 416.22 27.03 o 7 4 1 22.52 25.90 19.42 o -7 5 1 549.43 631.60 36.36 o -6 5 1 10.26 -5.55 19.44 o -5 5 1 35.09 30.26 16.30 o -4 5 1 207.73 238.85 19.92 o -3 5 1 1072.78 878.32 27.62 o -2 5 1 398.35 333.85 18.38 o -1 5 1 204.88 191.20 14.48 o 0 5 1 0.92 1.33 10.72 o 1 5 1 1079.67 1055.46 25.13 o 2 5 1 988.24 1057.96 26.73 o 3 5 1 2133.13 2088.00 38.87 o 4 5 1 195.73 212.30 20.22 o 5 5 1 191.71 201.27 21.57 o 6 5 1 58.07 63.35 20.15 o -6 6 1 0.06 15.08 18.12 o -5 6 1 444.03 529.26 28.41 o -4 6 1 3.28 15.85 15.85 o -3 6 1 94.81 130.11 18.30 o -2 6 1 211.68 208.00 18.40 o -1 6 1 2960.94 3180.49 45.43 o 0 6 1 410.03 381.55 17.71 o 1 6 1 4610.13 4560.60 54.36 o 2 6 1 128.32 121.75 16.86 o 3 6 1 428.13 400.16 24.89 o 4 6 1 1.14 4.59 16.06 o 5 6 1 0.05 0.00 0.02 o 6 6 1 26.48 6.18 21.64 o -6 7 1 115.46 138.74 23.13 o -5 7 1 31.94 42.97 17.18 o -4 7 1 55.16 52.00 18.21 o -3 7 1 5.49 37.68 16.48 o -2 7 1 635.99 620.53 28.02 o -1 7 1 146.81 168.04 19.77 o 0 7 1 1520.39 1506.53 34.80 o 1 7 1 7.05 -15.76 15.76 o 2 7 1 8.39 -17.42 17.42 o 3 7 1 83.41 91.47 19.26 o 4 7 1 0.60 21.05 18.42 o 5 7 1 53.61 81.79 20.45 o -5 8 1 14.82 -9.68 19.35 o -4 8 1 146.71 138.25 20.59 o -3 8 1 4.05 5.41 16.23 o -2 8 1 213.60 221.82 19.94 o -1 8 1 3.01 -13.92 13.92 o 0 8 1 71.25 64.75 15.62 o 1 8 1 82.73 101.69 16.18 o 2 8 1 302.03 354.12 22.60 o 3 8 1 349.48 350.12 24.82 o 4 8 1 619.31 586.70 32.94 o 5 8 1 325.95 286.38 29.29 o -4 9 1 18.15 -3.33 19.98 o -3 9 1 95.36 107.82 21.57 o -2 9 1 6.64 17.18 14.34 o -1 9 1 51.50 67.41 16.18 o 0 9 1 241.63 213.78 20.85 o 1 9 1 184.95 182.59 21.48 o 2 9 1 292.40 354.62 25.96 o 3 9 1 78.75 84.45 21.89 o 4 9 1 309.59 295.17 30.53 o -3 10 1 26.29 17.42 20.91 o -2 10 1 268.65 239.22 26.21 o -1 10 1 39.63 62.11 18.63 o 0 10 1 0.34 0.00 0.02 o 1 10 1 102.14 111.41 21.66 o 2 10 1 66.75 62.53 19.75 o 3 10 1 12.40 -7.06 21.17 o -8 0 2 12.39 40.48 20.24 o -6 0 2 555.94 610.00 28.04 o -4 0 2 6069.65 6124.19 57.01 o -2 0 2 1583.39 1527.21 20.37 o 0 0 2 1429.30 1598.10 14.09 o 2 0 2 1293.18 1034.51 19.46 o 4 0 2 2522.03 2414.56 38.95 o 6 0 2 216.18 179.14 19.64 o -7 1 2 348.83 377.17 25.14 o -6 1 2 201.30 229.63 21.08 o -5 1 2 46.17 39.10 16.76 o -4 1 2 98.48 88.28 13.03 o -3 1 2 1314.60 1087.72 22.39 o -2 1 2 1429.44 1663.03 21.69 o -1 1 2 3707.34 3608.96 25.85 o 0 1 2 283.04 424.91 9.18 o 1 1 2 136.29 162.93 11.01 o 2 1 2 600.97 630.06 16.83 o 3 1 2 1874.90 1766.87 30.03 o 4 1 2 876.07 896.03 26.35 o 5 1 2 9.80 21.75 17.79 o 6 1 2 88.20 101.62 19.82 o 7 1 2 318.91 368.62 27.19 o -7 2 2 166.49 180.09 22.88 o -6 2 2 30.30 50.95 16.20 o -5 2 2 115.76 109.22 17.26 o -4 2 2 270.87 267.52 18.15 o -3 2 2 900.59 828.99 20.48 o -2 2 2 760.69 726.62 17.56 o -1 2 2 7.46 19.00 9.86 o 0 2 2 867.32 871.11 15.17 o 1 2 2 22.04 69.95 10.94 o 2 2 2 151.61 266.74 14.20 o 3 2 2 38.27 52.56 12.12 o 4 2 2 396.61 398.84 19.52 o 5 2 2 1.25 14.39 16.44 o 6 2 2 145.39 157.72 20.36 o 7 2 2 31.37 27.75 18.49 o -7 3 2 98.86 100.57 20.71 o -6 3 2 910.39 993.28 31.64 o -5 3 2 0.08 9.79 15.67 o -4 3 2 3121.26 3014.10 43.89 o -3 3 2 2885.30 3055.81 37.96 o -2 3 2 1001.74 1166.94 23.41 o -1 3 2 2087.51 2016.80 26.56 o 0 3 2 214.25 188.74 10.80 o 1 3 2 585.69 531.80 16.22 o 2 3 2 138.00 132.91 12.38 o 3 3 2 1710.63 1640.67 30.43 o 4 3 2 996.36 1019.48 29.93 o 5 3 2 255.22 304.48 23.76 o 6 3 2 1080.67 1224.34 39.74 o 7 3 2 109.53 102.01 22.31 o -7 4 2 0.04 -6.20 18.58 o -6 4 2 34.02 10.31 18.02 o -5 4 2 105.04 97.51 19.07 o -4 4 2 1244.50 1258.60 30.10 o -3 4 2 1619.61 1708.15 32.83 o -2 4 2 4269.74 4663.36 48.61 o -1 4 2 851.21 1023.20 21.67 o 0 4 2 220.46 226.32 13.06 o 1 4 2 395.66 471.36 16.75 o 2 4 2 2959.55 2883.04 39.04 o 3 4 2 6.34 4.66 14.01 o 4 4 2 575.54 586.59 26.67 o 5 4 2 60.65 43.67 20.68 o 6 4 2 10.16 -5.57 19.49 o 7 4 2 9.76 -3.33 23.27 o -7 5 2 0.03 13.13 19.70 o -6 5 2 69.37 60.93 22.15 o -5 5 2 1.07 -2.33 16.34 o -4 5 2 83.97 67.62 15.90 o -3 5 2 67.13 57.17 15.60 o -2 5 2 88.22 99.99 14.99 o -1 5 2 257.82 239.86 16.28 o 0 5 2 2479.54 2890.20 38.43 o 1 5 2 528.13 559.90 20.04 o 2 5 2 1109.47 1105.07 27.90 o 3 5 2 37.21 39.45 16.13 o 4 5 2 0.38 -10.40 16.62 o 5 5 2 61.90 69.20 19.77 o 6 5 2 22.05 2.96 20.70 o -6 6 2 774.57 724.28 33.20 o -5 6 2 140.32 189.88 20.52 o -4 6 2 179.29 170.88 20.50 o -3 6 2 22.58 50.92 16.30 o -2 6 2 184.25 170.87 18.38 o -1 6 2 122.15 125.71 15.30 o 0 6 2 374.10 334.90 17.96 o 1 6 2 11.08 8.42 13.45 o 2 6 2 116.59 132.07 17.23 o 3 6 2 247.21 234.19 23.20 o 4 6 2 35.81 51.23 18.63 o 5 6 2 165.08 158.08 24.11 o 6 6 2 90.57 117.26 22.17 o -6 7 2 246.64 262.32 26.23 o -5 7 2 676.46 708.51 31.56 o -4 7 2 219.69 255.00 20.82 o -3 7 2 103.76 115.42 18.84 o -2 7 2 250.93 253.43 21.67 o -1 7 2 179.71 189.94 18.19 o 0 7 2 241.74 202.90 19.15 o 1 7 2 184.89 175.30 17.93 o 2 7 2 0.07 -17.67 17.67 o 3 7 2 24.93 51.64 19.68 o 4 7 2 321.87 335.32 26.61 o 5 7 2 18.78 32.55 20.73 o -5 8 2 15.75 25.83 19.38 o -4 8 2 119.42 102.83 23.50 o -3 8 2 68.61 51.37 18.93 o -2 8 2 856.63 905.30 32.60 o -1 8 2 0.34 0.00 0.02 o 0 8 2 175.94 164.66 18.05 o 1 8 2 329.51 333.47 23.32 o 2 8 2 534.13 554.18 27.97 o 3 8 2 56.36 53.32 19.66 o 4 8 2 386.94 470.77 27.33 o 5 8 2 2.29 13.15 19.72 o -4 9 2 277.13 265.90 26.59 o -3 9 2 86.85 135.54 21.57 o -2 9 2 248.27 313.89 23.04 o -1 9 2 212.20 187.84 21.78 o 0 9 2 1.02 -5.25 15.76 o 1 9 2 46.91 45.96 16.23 o 2 9 2 0.96 -8.72 17.46 o 3 9 2 279.65 292.14 25.40 o 4 9 2 10.32 3.45 20.68 o -3 10 2 106.64 76.71 24.41 o -2 10 2 13.48 36.19 19.75 o -1 10 2 67.74 81.40 18.79 o 0 10 2 6.48 -9.09 18.19 o 1 10 2 105.56 146.22 21.78 o 2 10 2 24.06 3.31 19.91 o -7 0 3 1057.02 1006.97 36.87 o -5 0 3 2148.79 2034.40 38.80 o -3 0 3 53.59 111.01 10.68 o -1 0 3 88.28 157.52 9.26 o 1 0 3 3951.26 3380.11 29.28 o 3 0 3 2071.58 2063.65 32.61 o 5 0 3 6.20 32.99 14.43 o 7 0 3 408.38 356.79 27.92 o -8 1 3 0.25 -6.74 20.24 o -7 1 3 0.75 -5.57 16.69 o -6 1 3 6.42 -11.63 16.30 o -5 1 3 285.30 278.08 20.38 o -4 1 3 1.28 -11.61 11.61 o -3 1 3 45.59 28.12 9.72 o -2 1 3 551.10 568.04 14.17 o -1 1 3 1.60 13.43 8.53 o 0 1 3 452.48 469.68 12.47 o 1 1 3 376.41 429.06 13.56 o 2 1 3 74.60 149.10 11.85 o 3 1 3 158.33 161.08 14.65 o 4 1 3 205.30 154.85 16.65 o 5 1 3 22.18 6.23 16.62 o 6 1 3 376.66 370.33 25.73 o 7 1 3 159.15 218.44 24.97 o -7 2 3 239.34 294.95 25.54 o -6 2 3 94.68 71.42 16.14 o -5 2 3 16.20 13.45 15.36 o -4 2 3 1374.29 1329.37 28.96 o -3 2 3 6901.85 6363.11 52.17 o -2 2 3 269.16 334.20 13.25 o -1 2 3 23134.68 24708.60 83.37 o 0 2 3 4670.98 5338.13 35.07 o 1 2 3 2445.00 2397.93 28.31 o 2 2 3 0.15 -10.91 10.91 o 3 2 3 1089.43 1102.30 26.16 o 4 2 3 355.32 342.67 20.76 o 5 2 3 431.90 500.59 23.54 o 6 2 3 4.01 -7.90 18.44 o 7 2 3 9.83 19.07 19.07 o -7 3 3 50.04 50.08 20.63 o -6 3 3 153.48 126.13 19.40 o -5 3 3 919.37 944.96 29.48 o -4 3 3 2.71 44.21 13.10 o -3 3 3 1369.95 1298.15 27.22 o -2 3 3 8.11 42.04 10.52 o -1 3 3 72.49 111.11 10.10 o 0 3 3 57.26 65.45 9.21 o 1 3 3 97.80 90.36 10.14 o 2 3 3 19.94 2.42 12.10 o 3 3 3 77.21 59.62 14.90 o 4 3 3 756.73 729.24 27.77 o 5 3 3 407.67 448.37 24.79 o 6 3 3 2.24 0.00 0.02 o 7 3 3 44.69 32.81 22.97 o -7 4 3 2.66 12.36 18.56 o -6 4 3 247.68 257.71 23.20 o -5 4 3 319.89 329.39 21.39 o -4 4 3 1627.43 1603.26 34.10 o -3 4 3 2375.63 2484.62 40.09 o -2 4 3 146.16 139.25 14.20 o -1 4 3 1426.61 1510.30 26.53 o 0 4 3 426.42 281.69 13.91 o 1 4 3 509.86 458.78 17.13 o 2 4 3 755.12 826.09 23.36 o 3 4 3 370.69 355.67 21.60 o 4 4 3 87.51 114.00 20.01 o 5 4 3 69.80 95.78 19.17 o 6 4 3 378.90 392.43 28.85 o -7 5 3 168.86 184.31 23.04 o -6 5 3 128.50 127.90 19.47 o -5 5 3 43.50 53.86 16.39 o -4 5 3 53.82 60.48 16.13 o -3 5 3 84.01 96.86 15.86 o -2 5 3 3164.99 3294.28 46.13 o -1 5 3 74.50 64.38 12.27 o 0 5 3 2466.31 2475.76 36.13 o 1 5 3 309.49 343.39 17.77 o 2 5 3 8.73 -13.69 13.69 o 3 5 3 112.38 100.83 18.33 o 4 5 3 196.10 238.93 21.71 o 5 5 3 17.02 38.56 18.00 o 6 5 3 0.00 -9.16 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