#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/21/2212171.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_2212171_Fobs loop_ _publ_author_name 'K\"uckmann, Theresa I.' 'Lerner, Hans-Wolfram' 'Bolte, Michael' _publ_section_title ; Dihydronium bromide tetrakis(di-tert-butylmethylsilanol) ; _journal_coeditor_code GK2047 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o422 _journal_page_last o423 _journal_volume 63 _journal_year 2007 _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 98.510 _cell_angle_gamma 90.000 _cell_length_a 16.4814 _cell_length_b 16.1107 _cell_length_c 20.0624 _exptl_crystal_F_000 1792.00 _reflns_d_resolution_high 0.8197 _[local]_cod_data_source_file gk2047Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' wa403 in P21/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 347.93 _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 4 0 0 448.72 302.20 54.24 o 6 0 0 8357.24 8319.98 77.18 o 8 0 0 44.43 111.14 54.04 o 10 0 0 652.42 767.07 49.25 o 12 0 0 355.43 436.33 52.44 o 14 0 0 0.59 45.91 53.28 o 16 0 0 872.36 899.41 49.07 o 18 0 0 5.01 141.54 53.03 o 3 1 0 5142.18 4189.97 102.69 o 4 1 0 562.00 392.05 42.70 o 5 1 0 1809.36 1726.32 45.77 o 6 1 0 3682.92 2984.36 48.20 o 7 1 0 4022.96 3915.96 45.68 o 8 1 0 46.16 85.58 35.50 o 9 1 0 2236.52 2227.33 37.97 o 10 1 0 4952.58 4645.02 91.38 o 11 1 0 1302.11 1303.31 38.61 o 12 1 0 3096.16 3087.33 38.48 o 13 1 0 1758.33 1740.31 36.75 o 14 1 0 518.90 597.25 33.26 o 15 1 0 2117.35 2183.83 46.58 o 16 1 0 729.41 748.51 33.06 o 17 1 0 1034.57 1076.59 35.95 o 18 1 0 1790.08 1765.76 34.23 o 19 1 0 46.19 51.36 32.76 o 2 2 0 63056.49 56330.55 1938.44 o 3 2 0 26660.54 25969.40 441.26 o 4 2 0 4533.73 5481.78 77.29 o 5 2 0 30911.10 30737.13 336.07 o 6 2 0 8438.14 8408.89 57.40 o 7 2 0 11389.72 11248.53 127.30 o 8 2 0 3452.34 3759.93 54.18 o 9 2 0 385.19 336.77 35.57 o 10 2 0 338.04 367.24 34.75 o 11 2 0 38.75 34.42 31.96 o 12 2 0 421.70 319.38 36.01 o 13 2 0 495.78 631.51 36.25 o 14 2 0 463.55 588.52 36.88 o 15 2 0 62.48 123.45 32.61 o 16 2 0 134.80 170.92 30.85 o 17 2 0 346.47 401.04 34.81 o 18 2 0 264.31 250.82 34.22 o 19 2 0 165.29 150.05 32.52 o 1 3 0 3676.69 2601.74 145.64 o 2 3 0 78.08 61.49 45.58 o 3 3 0 648.63 579.07 52.69 o 4 3 0 6202.94 5275.29 78.37 o 5 3 0 416.91 334.91 35.65 o 6 3 0 255.83 190.33 37.67 o 7 3 0 2308.49 2221.37 49.95 o 8 3 0 4616.79 4542.96 51.73 o 9 3 0 1188.65 1323.05 36.90 o 10 3 0 900.05 1043.85 37.36 o 11 3 0 5157.12 5260.37 81.83 o 12 3 0 1981.97 1914.91 35.66 o 13 3 0 24.17 56.63 32.97 o 14 3 0 2799.05 2999.88 42.61 o 15 3 0 2329.48 2251.49 40.38 o 16 3 0 2010.63 1991.15 38.44 o 17 3 0 715.05 666.12 33.25 o 18 3 0 162.11 214.16 35.49 o 19 3 0 197.47 210.64 31.28 o 0 4 0 87.99 108.97 60.43 o 1 4 0 791.42 948.69 38.40 o 2 4 0 28072.24 28739.22 550.89 o 3 4 0 158.94 284.45 52.84 o 4 4 0 1391.25 1402.47 51.70 o 5 4 0 73.23 48.61 38.17 o 6 4 0 28433.81 30807.34 419.81 o 7 4 0 33.08 31.41 44.44 o 8 4 0 4957.10 4650.90 61.93 o 9 4 0 972.85 1116.97 37.97 o 10 4 0 2948.89 2618.92 65.95 o 11 4 0 4345.82 4489.83 58.50 o 12 4 0 836.24 841.76 35.64 o 13 4 0 167.68 140.68 32.90 o 14 4 0 250.82 224.97 36.84 o 15 4 0 9.57 49.15 31.04 o 16 4 0 212.62 265.74 35.99 o 17 4 0 190.83 193.57 37.16 o 18 4 0 629.22 616.79 34.25 o 19 4 0 16.56 79.16 39.77 o 1 5 0 2657.23 2698.18 54.57 o 2 5 0 6741.16 6039.82 118.38 o 3 5 0 1993.16 2043.99 53.35 o 4 5 0 230.30 190.73 43.51 o 5 5 0 368.61 511.54 37.16 o 6 5 0 11816.78 11612.34 75.00 o 7 5 0 1539.54 1502.66 46.73 o 8 5 0 230.07 196.48 36.36 o 9 5 0 9028.73 9295.01 68.29 o 10 5 0 6865.32 7352.08 120.52 o 11 5 0 407.93 541.03 33.97 o 12 5 0 715.96 624.80 36.40 o 13 5 0 3282.30 3228.93 53.10 o 14 5 0 753.63 862.10 40.49 o 15 5 0 431.61 475.82 35.77 o 16 5 0 295.52 321.48 32.93 o 17 5 0 1250.75 1158.72 33.82 o 18 5 0 82.20 108.67 28.11 o 19 5 0 880.08 820.41 30.77 o 0 6 0 618.66 1146.07 54.40 o 1 6 0 6820.68 6891.72 146.24 o 2 6 0 9719.46 10153.84 111.97 o 3 6 0 3581.15 3426.98 51.82 o 4 6 0 562.43 584.87 39.36 o 5 6 0 3146.37 2805.66 60.12 o 6 6 0 153.67 209.75 48.48 o 7 6 0 1240.63 1108.45 41.40 o 8 6 0 4199.85 4501.15 57.44 o 9 6 0 10543.59 11022.54 160.78 o 10 6 0 1329.63 1249.70 46.79 o 11 6 0 31.97 56.59 42.23 o 12 6 0 455.84 480.49 35.38 o 13 6 0 2381.74 2450.94 36.65 o 14 6 0 97.18 125.28 36.28 o 15 6 0 758.84 800.59 36.67 o 16 6 0 7.49 88.15 33.43 o 17 6 0 103.82 120.88 35.59 o 18 6 0 20.93 65.59 31.61 o 1 7 0 845.28 652.46 38.74 o 2 7 0 816.93 724.31 37.24 o 3 7 0 1901.40 1956.05 47.41 o 4 7 0 5933.72 5752.91 218.34 o 5 7 0 7554.51 7157.38 82.19 o 6 7 0 8820.45 8841.17 120.74 o 7 7 0 78.56 79.29 45.13 o 8 7 0 8437.06 8638.24 68.40 o 9 7 0 6683.60 7100.80 136.64 o 10 7 0 296.03 280.27 40.13 o 11 7 0 23.55 27.84 40.86 o 12 7 0 1208.68 1390.36 40.60 o 13 7 0 1680.42 1607.09 44.43 o 14 7 0 1014.66 1067.54 36.49 o 15 7 0 257.29 387.48 38.14 o 16 7 0 241.60 293.28 36.91 o 17 7 0 87.59 50.69 33.18 o 18 7 0 534.44 553.29 43.57 o 0 8 0 6567.42 6703.03 146.76 o 1 8 0 228.58 183.67 37.70 o 2 8 0 23201.03 24557.64 476.83 o 3 8 0 49.03 119.39 35.42 o 4 8 0 2230.81 2254.21 40.58 o 5 8 0 67.73 95.42 38.54 o 6 8 0 984.10 991.62 45.99 o 7 8 0 1784.81 1683.19 40.47 o 8 8 0 912.30 1041.99 39.86 o 9 8 0 714.12 777.14 42.93 o 10 8 0 60.50 74.13 40.20 o 11 8 0 3893.18 4022.55 50.99 o 12 8 0 29.02 21.13 38.91 o 13 8 0 57.73 99.06 39.47 o 14 8 0 10.69 41.45 31.68 o 15 8 0 285.24 287.62 36.27 o 16 8 0 249.37 279.46 36.46 o 17 8 0 31.72 167.01 41.01 o 18 8 0 305.67 328.85 35.20 o 1 9 0 3720.02 3795.04 139.84 o 2 9 0 1413.29 1306.90 73.58 o 3 9 0 4691.55 4361.49 118.54 o 4 9 0 66.39 78.18 38.44 o 5 9 0 2785.27 2813.86 49.59 o 6 9 0 742.97 877.19 41.13 o 7 9 0 5412.79 5726.86 97.16 o 8 9 0 1378.04 1542.54 37.32 o 9 9 0 883.46 1023.38 39.79 o 10 9 0 80.59 23.83 37.55 o 11 9 0 3251.17 3324.16 53.28 o 12 9 0 2785.70 2927.66 44.36 o 13 9 0 343.62 322.95 39.58 o 14 9 0 276.76 296.49 35.07 o 15 9 0 723.49 750.06 38.05 o 16 9 0 874.12 891.44 37.70 o 17 9 0 18.60 73.25 51.28 o 0 10 0 419.93 480.53 51.15 o 1 10 0 7054.00 7277.03 124.81 o 2 10 0 1425.34 1685.04 41.65 o 3 10 0 7121.65 6593.76 62.86 o 4 10 0 394.26 325.23 37.31 o 5 10 0 280.04 429.62 36.02 o 6 10 0 116.55 114.70 33.87 o 7 10 0 3291.84 3239.56 44.99 o 8 10 0 19.49 60.84 38.11 o 9 10 0 901.36 964.99 38.08 o 10 10 0 130.26 170.94 35.21 o 11 10 0 2312.93 2422.20 38.87 o 12 10 0 186.06 175.11 34.38 o 13 10 0 796.55 840.48 34.88 o 14 10 0 7.00 41.84 36.89 o 15 10 0 79.42 107.95 35.83 o 16 10 0 1.88 -17.93 34.64 o 17 10 0 399.24 247.48 66.19 o 1 11 0 121.07 145.56 33.64 o 2 11 0 18.12 47.94 32.19 o 3 11 0 4851.19 4499.55 78.64 o 4 11 0 49.01 62.23 37.26 o 5 11 0 2900.49 3005.62 58.26 o 6 11 0 1182.62 1219.41 43.19 o 7 11 0 153.65 149.02 36.97 o 8 11 0 28.71 96.53 36.38 o 9 11 0 386.35 442.05 32.44 o 10 11 0 729.52 837.58 34.15 o 11 11 0 464.70 509.23 31.91 o 12 11 0 317.03 332.65 34.21 o 13 11 0 878.30 909.38 37.95 o 14 11 0 1784.95 1724.66 41.71 o 15 11 0 856.84 946.23 54.88 o 16 11 0 595.69 545.02 34.76 o 0 12 0 6246.38 6003.65 88.78 o 1 12 0 863.09 898.61 34.26 o 2 12 0 255.89 291.26 38.35 o 3 12 0 2.74 -27.69 40.76 o 4 12 0 2945.10 3009.11 51.10 o 5 12 0 1998.43 1766.60 42.78 o 6 12 0 1285.41 1388.61 65.93 o 7 12 0 707.80 648.38 42.17 o 8 12 0 2444.43 2519.70 79.56 o 9 12 0 437.15 397.95 38.31 o 10 12 0 4.61 -32.75 32.75 o 11 12 0 57.57 34.96 33.06 o 12 12 0 2.49 -5.87 30.90 o 13 12 0 252.14 288.90 32.77 o 14 12 0 8.08 6.72 35.55 o 15 12 0 119.74 211.10 32.77 o 1 13 0 803.46 798.65 34.92 o 2 13 0 16.02 67.16 33.81 o 3 13 0 1408.79 1284.80 38.02 o 4 13 0 811.33 914.57 45.09 o 5 13 0 127.57 147.63 45.68 o 6 13 0 140.09 119.83 42.15 o 7 13 0 14.32 24.11 48.57 o 8 13 0 54.25 80.50 35.06 o 9 13 0 974.59 1023.98 36.28 o 10 13 0 1317.70 1481.24 44.07 o 11 13 0 857.74 864.32 56.51 o 12 13 0 267.11 250.10 32.87 o 13 13 0 1459.37 1488.27 71.91 o 14 13 0 480.54 636.28 42.31 o 0 14 0 149.22 162.32 51.87 o 1 14 0 2633.91 2607.21 39.63 o 2 14 0 1033.24 968.77 36.21 o 3 14 0 526.46 553.56 37.78 o 4 14 0 57.16 75.26 37.32 o 5 14 0 2478.88 2258.58 57.67 o 6 14 0 382.94 369.02 39.34 o 7 14 0 11.00 0.98 47.69 o 8 14 0 24.86 47.91 39.99 o 9 14 0 1110.87 1103.24 39.17 o 10 14 0 301.02 274.99 34.61 o 11 14 0 33.91 117.80 37.58 o 12 14 0 16.53 124.52 42.12 o 13 14 0 95.67 116.29 39.70 o 1 15 0 147.08 174.98 35.21 o 2 15 0 96.50 148.01 32.93 o 3 15 0 2726.65 2478.87 52.12 o 4 15 0 1365.38 1341.06 39.95 o 5 15 0 269.04 267.09 36.17 o 6 15 0 608.78 600.10 41.70 o 7 15 0 2307.44 2474.47 48.20 o 8 15 0 1225.89 1188.82 48.33 o 9 15 0 214.03 177.65 43.05 o 10 15 0 249.81 214.66 40.75 o 11 15 0 209.24 221.90 42.01 o 12 15 0 501.45 466.89 34.66 o 0 16 0 52.73 90.43 45.31 o 1 16 0 289.13 387.29 37.34 o 2 16 0 1557.67 1429.02 37.18 o 3 16 0 546.56 538.69 37.52 o 4 16 0 103.63 90.64 37.88 o 5 16 0 155.35 133.16 36.66 o 6 16 0 1544.25 1327.79 39.95 o 7 16 0 130.45 103.58 44.32 o 8 16 0 106.35 52.74 41.34 o 9 16 0 10.03 -44.79 44.79 o 10 16 0 333.38 333.03 42.50 o 11 16 0 23.43 136.30 37.77 o 1 17 0 1062.87 987.13 37.25 o 2 17 0 8.81 34.54 33.42 o 3 17 0 476.26 411.56 36.35 o 4 17 0 58.99 64.29 35.43 o 5 17 0 2572.23 2391.64 42.11 o 6 17 0 124.48 129.21 39.69 o 7 17 0 914.35 911.94 39.59 o 8 17 0 50.79 50.63 43.90 o 9 17 0 646.10 500.96 46.93 o 0 18 0 793.60 817.75 55.46 o 1 18 0 205.01 190.54 30.79 o 2 18 0 8.23 28.67 33.21 o 3 18 0 75.03 38.50 33.56 o 4 18 0 596.19 586.37 37.60 o 5 18 0 360.62 381.85 40.47 o 6 18 0 11.97 11.15 40.39 o 7 18 0 202.85 244.86 40.44 o 1 19 0 309.73 309.42 37.84 o 2 19 0 45.88 97.65 33.53 o 3 19 0 869.21 757.59 39.11 o 4 19 0 144.03 180.55 38.09 o -19 0 1 145.04 123.28 64.55 o -17 0 1 871.96 888.28 47.57 o -15 0 1 1404.12 1414.56 49.79 o -13 0 1 9179.68 8836.30 64.16 o -11 0 1 5862.11 6123.43 113.04 o -9 0 1 9664.08 9476.31 134.46 o -7 0 1 319.18 382.96 52.07 o -5 0 1 13092.03 11974.48 140.97 o -3 0 1 22.56 75.48 55.53 o 3 0 1 71.94 103.63 52.97 o 5 0 1 7733.34 7834.27 111.12 o 7 0 1 105.36 102.25 57.49 o 9 0 1 11384.36 11368.90 216.74 o 11 0 1 1653.77 1719.92 46.19 o 13 0 1 6629.65 6448.01 62.51 o 15 0 1 2856.47 2720.28 65.50 o 17 0 1 759.79 758.38 47.44 o 19 0 1 59.69 116.61 46.22 o -19 1 1 121.54 79.68 34.58 o -18 1 1 315.44 282.03 31.56 o -17 1 1 44.31 119.85 32.95 o -16 1 1 241.92 332.61 32.79 o -15 1 1 1025.93 930.59 35.77 o -14 1 1 103.48 147.92 31.34 o -13 1 1 1440.35 1292.95 33.41 o -12 1 1 193.04 265.56 36.41 o -11 1 1 10.36 49.78 30.01 o -10 1 1 4.75 43.76 32.91 o -9 1 1 5867.51 5996.42 83.36 o -8 1 1 3721.14 3910.35 66.78 o -7 1 1 22448.82 21650.94 274.08 o -6 1 1 18254.94 18988.97 238.31 o -5 1 1 23416.58 22525.20 168.01 o -4 1 1 4364.00 3928.66 62.34 o -3 1 1 6149.75 5511.91 70.13 o 3 1 1 27997.75 26437.41 309.33 o 4 1 1 26561.42 25291.87 194.99 o 5 1 1 36358.50 34380.13 471.55 o 6 1 1 18158.28 17914.66 156.24 o 7 1 1 2000.02 2466.66 42.98 o 8 1 1 1825.80 1864.71 37.44 o 9 1 1 3970.67 3745.28 47.90 o 10 1 1 998.41 932.37 32.53 o 11 1 1 2400.78 2255.73 47.49 o 12 1 1 0.82 4.69 35.40 o 13 1 1 1441.22 1215.30 35.64 o 14 1 1 1.60 27.42 34.08 o 15 1 1 870.91 876.36 34.95 o 16 1 1 2185.34 2075.57 39.59 o 17 1 1 96.51 119.17 30.90 o 18 1 1 1526.91 1426.96 33.35 o 19 1 1 234.53 210.52 34.33 o -19 2 1 56.12 53.47 33.02 o -18 2 1 657.33 593.76 30.36 o -17 2 1 34.19 93.78 31.93 o -16 2 1 4596.66 4506.54 48.23 o -15 2 1 13.89 82.35 32.87 o -14 2 1 1371.74 1446.50 38.36 o -13 2 1 16.45 44.82 33.27 o -12 2 1 4387.33 4492.90 67.89 o -11 2 1 6.87 12.08 32.13 o -10 2 1 5984.07 6201.21 63.19 o -9 2 1 122.98 191.33 36.63 o -8 2 1 12612.09 13063.64 144.21 o -7 2 1 442.45 585.96 34.70 o -6 2 1 926.47 948.61 44.06 o -5 2 1 1386.77 993.91 44.66 o -4 2 1 13181.81 11651.19 157.86 o -3 2 1 828.35 558.59 49.98 o -2 2 1 37.91 39.23 53.05 o 2 2 1 3922.02 3549.14 63.57 o 3 2 1 581.39 412.53 43.29 o 4 2 1 4431.36 3823.55 50.87 o 5 2 1 91.10 41.55 39.60 o 6 2 1 657.68 645.61 35.88 o 7 2 1 79.86 29.49 35.12 o 8 2 1 3009.82 3030.09 40.03 o 9 2 1 19.93 54.16 36.76 o 10 2 1 3336.43 3258.79 45.74 o 11 2 1 49.44 50.36 30.72 o 12 2 1 2960.25 2795.99 48.98 o 13 2 1 88.51 133.10 31.64 o 14 2 1 1406.51 1460.15 34.69 o 15 2 1 5.57 32.82 34.88 o 16 2 1 3641.18 3583.94 63.43 o 17 2 1 0.42 64.85 49.70 o 18 2 1 507.61 518.32 34.33 o 19 2 1 157.82 183.31 34.70 o -19 3 1 23.68 11.29 40.23 o -18 3 1 1347.45 1333.10 32.66 o -17 3 1 241.39 250.24 34.69 o -16 3 1 726.43 713.88 35.55 o -15 3 1 128.74 68.05 34.37 o -14 3 1 607.32 577.60 35.73 o -13 3 1 881.88 847.13 36.75 o -12 3 1 577.34 625.71 36.57 o -11 3 1 6382.85 6090.11 90.86 o -10 3 1 3505.40 3684.38 42.33 o -9 3 1 173.08 273.49 41.11 o -8 3 1 3649.81 3963.99 71.07 o -7 3 1 4380.21 3779.36 45.39 o -6 3 1 28091.31 27407.35 386.41 o -5 3 1 2863.65 3010.97 46.71 o -4 3 1 3270.95 3628.79 57.42 o -3 3 1 648.66 825.23 49.89 o -2 3 1 925.16 756.72 49.13 o -1 3 1 8856.88 7994.22 118.27 o 0 3 1 23560.92 20874.69 216.09 o 1 3 1 41112.43 39862.70 557.44 o 2 3 1 25010.56 25348.29 262.24 o 3 3 1 2575.54 3012.93 53.57 o 4 3 1 2651.38 2687.50 50.25 o 5 3 1 14825.82 16576.43 110.44 o 6 3 1 8438.61 8634.53 96.84 o 7 3 1 14671.45 14795.52 178.72 o 8 3 1 306.74 230.76 35.39 o 9 3 1 547.28 476.63 36.32 o 10 3 1 1095.02 891.88 35.05 o 11 3 1 502.60 449.52 33.98 o 12 3 1 75.70 93.89 33.26 o 13 3 1 1263.74 1233.07 37.40 o 14 3 1 13.95 76.13 33.19 o 15 3 1 715.59 733.64 34.15 o 16 3 1 460.50 442.26 36.18 o 17 3 1 1246.66 1184.28 35.88 o 18 3 1 73.49 119.93 31.32 o 19 3 1 3.58 39.26 37.50 o -19 4 1 1546.03 1497.58 36.79 o -18 4 1 721.02 679.83 34.68 o -17 4 1 901.02 882.87 33.37 o -16 4 1 226.10 239.29 32.03 o -15 4 1 1763.53 1763.40 35.79 o -14 4 1 447.96 420.84 34.33 o -13 4 1 2909.21 2987.62 38.75 o -12 4 1 2163.10 2036.50 37.61 o -11 4 1 13333.11 13743.40 113.63 o -10 4 1 397.01 462.86 36.85 o -9 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