#------------------------------------------------------------------------------ #$Date: 2011-02-15 17:23:33 +0200 (Tue, 15 Feb 2011) $ #$Revision: 11387 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2104813.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2104813_Fobs loop_ _publ_author_name 'Frey, Joseph' 'Khan, Saeed I.' 'Knobler, Carolyn B.' 'Lightner, David A.' 'Maverick, Emily F.' 'Phillips, Daniel J.' 'Rappoport, Zvi' 'Trueblood, Kenneth N.' _publ_section_title ; Thermal motion of tert-butyl groups III. tert-Butyl substituents in aromatic hydrocarbons, the view from the bottom of the well ; _journal_issue 6 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 622 _journal_page_last 638 _journal_volume 66 _journal_year 2010 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 95.112 _cell_angle_beta 95.102 _cell_angle_gamma 90.084 _cell_length_a 15.8504 _cell_length_b 19.4642 _cell_length_c 10.5960 _exptl_crystal_F_000 1096.00 _reflns_d_resolution_high 0.7827 _[local]_cod_data_source_file bk5096IIIbsup5.hkl _[local]_cod_data_source_block IIIb #BEGIN Tags that were not found in dictionaries: _shelx_title ' SMES2 TO GET ESD'S (disorder' _shelx_refln_list_code 4 _shelx_f_calc_maximum 271.48 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' 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 1 0 0 59.23 95.18 7.60 o 2 0 0 7242.65 6805.44 272.86 o 3 0 0 22.85 39.88 20.89 o 4 0 0 17731.06 17339.07 700.62 o 5 0 0 279.94 256.83 28.59 o 6 0 0 275.43 280.04 30.60 o 7 0 0 881.36 1078.48 65.42 o 8 0 0 109.21 78.93 23.95 o 9 0 0 563.66 518.19 46.74 o 10 0 0 270.60 269.49 39.15 o 13 0 0 15.17 87.58 54.97 o 14 0 0 124.93 51.39 56.13 o -14 1 0 361.05 383.76 53.92 o -13 1 0 285.82 353.37 50.54 o -12 1 0 12.52 53.18 49.70 o -11 1 0 498.59 585.19 58.67 o -10 1 0 309.81 246.70 42.31 o -9 1 0 1336.21 1630.53 94.54 o -8 1 0 257.01 210.71 30.39 o -7 1 0 1548.92 1700.91 90.64 o -6 1 0 177.75 155.00 26.06 o -5 1 0 13517.46 13411.35 554.38 o -3 1 0 10867.61 9518.78 386.82 o -2 1 0 211.04 500.57 29.86 o -1 1 0 28.41 19.94 9.50 o 0 1 0 863.88 624.13 28.28 o 1 1 0 430.51 377.75 19.20 o 2 1 0 230.41 186.13 14.88 o 3 1 0 73701.93 73590.30 2903.58 o 5 1 0 22670.10 24170.26 974.12 o 7 1 0 3459.02 3427.04 157.53 o 8 1 0 0.07 27.43 29.54 o 9 1 0 1274.74 1257.32 78.71 o 11 1 0 702.16 753.38 64.26 o 12 1 0 623.12 701.78 63.10 o 15 1 0 15.21 19.10 40.62 o 20 1 0 20.93 139.81 67.53 o -18 2 0 276.96 277.61 62.25 o -17 2 0 142.75 208.29 51.28 o -15 2 0 5.83 9.81 34.29 o -14 2 0 303.00 393.47 54.66 o -11 2 0 100.08 30.07 45.16 o -10 2 0 396.48 402.86 49.91 o -9 2 0 55.71 35.98 38.62 o -8 2 0 3236.10 3153.65 151.10 o -7 2 0 1160.42 1067.71 65.10 o -6 2 0 256.97 321.30 32.08 o -5 2 0 1276.42 1179.88 63.52 o -4 2 0 7718.81 7068.92 291.96 o -3 2 0 14474.40 13228.81 526.95 o -2 2 0 41016.04 36543.44 1460.97 o -1 2 0 124.82 157.01 12.35 o 0 2 0 16688.40 14922.02 584.77 o 3 2 0 438.04 441.69 31.97 o 4 2 0 9924.75 10469.47 418.26 o 6 2 0 463.80 569.89 41.15 o 8 2 0 3489.85 3926.24 181.49 o 9 2 0 35.82 13.93 30.07 o 10 2 0 188.03 177.48 36.72 o 11 2 0 158.87 125.14 42.94 o 12 2 0 423.42 573.79 65.95 o 14 2 0 211.88 60.04 60.04 o 16 2 0 140.13 108.05 62.36 o -19 3 0 102.62 99.92 71.65 o -18 3 0 2.10 29.23 48.75 o -17 3 0 1.69 41.47 53.07 o -13 3 0 13.66 50.33 50.86 o -12 3 0 60.72 44.53 49.91 o -11 3 0 188.97 155.00 35.56 o -10 3 0 204.09 197.21 37.77 o -8 3 0 533.30 532.75 48.33 o -7 3 0 643.61 735.97 52.97 o -5 3 0 1537.74 1425.83 74.49 o -4 3 0 130.24 95.18 24.48 o -3 3 0 5726.80 5073.19 213.67 o -2 3 0 11914.31 10469.47 418.26 o -1 3 0 11209.63 9831.95 393.15 o 0 3 0 834.99 753.38 38.30 o 1 3 0 4206.14 3779.57 157.85 o 2 3 0 7499.02 7612.74 310.11 o 3 3 0 10079.60 10469.47 418.26 o 4 3 0 1868.93 1931.04 91.17 o 5 3 0 2873.81 3127.17 142.45 o 7 3 0 26.21 4.33 18.47 o 8 3 0 108.34 38.09 37.77 o 9 3 0 1882.38 1841.88 102.24 o 10 3 0 58.92 58.56 46.22 o 11 3 0 1118.23 1251.52 87.89 o 12 3 0 307.21 380.91 51.70 o 13 3 0 313.93 232.03 45.69 o 15 3 0 71.32 96.86 58.67 o 16 3 0 53.25 87.58 65.21 o -18 4 0 148.21 113.01 70.06 o -16 4 0 265.87 251.55 55.08 o -15 4 0 26.13 15.62 40.41 o -11 4 0 44.15 83.25 52.12 o -10 4 0 1089.15 1088.60 76.60 o -9 4 0 439.25 479.15 44.53 o -7 4 0 2066.93 2250.23 113.01 o -6 4 0 447.15 455.19 39.46 o -5 4 0 1059.02 1001.66 57.82 o -4 4 0 2851.73 2642.11 121.45 o -3 4 0 462.30 514.39 34.50 o -2 4 0 75.78 118.07 19.41 o -1 4 0 1168.27 1027.09 51.39 o 0 4 0 465.91 656.31 40.52 o 1 4 0 14075.72 13411.35 554.38 o 2 4 0 6629.32 6417.88 264.95 o 3 4 0 3820.15 3730.51 161.86 o 4 4 0 2436.94 2609.51 120.71 o 5 4 0 472.50 503.73 40.10 o 6 4 0 8631.37 9518.78 398.85 o 7 4 0 115.65 145.40 34.40 o 8 4 0 532.40 573.79 49.70 o 9 4 0 380.49 318.34 39.25 o 10 4 0 2140.35 2227.86 125.14 o 12 4 0 1483.37 1554.25 101.30 o 16 4 0 85.66 25.75 49.91 o 17 4 0 65.01 18.99 48.85 o 19 4 0 81.54 169.14 78.50 o -17 5 0 0.30 17.62 44.95 o -15 5 0 143.69 84.73 64.05 o -14 5 0 590.35 558.71 65.10 o -13 5 0 179.35 229.60 50.12 o -12 5 0 7.88 62.57 50.86 o -10 5 0 683.10 718.77 63.31 o -9 5 0 481.29 418.69 44.11 o -8 5 0 864.49 847.50 60.35 o -7 5 0 2368.28 2317.97 116.70 o 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0.00 2.11 o 9 6 0 441.11 636.47 59.62 o 12 6 0 490.71 489.59 55.50 o 13 6 0 36.38 6.75 30.71 o 15 6 0 9.78 53.60 51.91 o 16 6 0 119.81 159.12 74.60 o 18 6 0 325.06 199.53 94.65 o -17 7 0 124.47 126.94 75.44 o -16 7 0 452.78 566.41 73.86 o -13 7 0 236.24 66.69 63.94 o -12 7 0 1089.28 1168.69 87.79 o -11 7 0 37.14 42.52 44.84 o -10 7 0 693.74 554.80 58.56 o -9 7 0 79.50 83.25 48.75 o -8 7 0 192.13 217.57 33.66 o -7 7 0 132.56 126.94 29.44 o -5 7 0 226.80 190.56 28.07 o -4 7 0 711.45 852.25 55.82 o -3 7 0 774.38 779.55 51.07 o -2 7 0 231.77 259.46 28.49 o -1 7 0 1607.02 1547.81 79.24 o 0 7 0 771.10 664.75 45.06 o 1 7 0 638.10 547.52 39.88 o 2 7 0 214.56 118.07 21.63 o 3 7 0 1177.22 1212.59 70.80 o 4 7 0 567.53 714.34 49.38 o 5 7 0 403.74 518.19 44.00 o 6 7 0 799.68 856.47 61.94 o 8 7 0 2432.94 2969.53 150.04 o 9 7 0 207.61 163.02 41.47 o 10 7 0 131.51 126.94 58.14 o 11 7 0 110.57 143.50 37.14 o 12 7 0 508.98 402.86 55.29 o 13 7 0 102.09 114.59 58.24 o 15 7 0 90.52 96.86 41.68 o 17 7 0 3.29 6.65 32.18 o -19 8 0 8.22 95.18 58.14 o -13 8 0 139.47 177.48 49.80 o -12 8 0 421.20 377.75 54.66 o -8 8 0 7.04 11.61 28.81 o -7 8 0 13.12 3.38 19.31 o -6 8 0 229.44 108.05 27.96 o -5 8 0 2510.79 2674.93 131.79 o -4 8 0 96.58 27.86 31.87 o -3 8 0 271.84 359.60 48.33 o 1 8 0 432.38 500.57 40.41 o 2 8 0 2833.10 2934.92 138.01 o 3 8 0 668.70 589.20 45.90 o 4 8 0 1979.00 2287.37 115.96 o 5 8 0 838.24 815.42 59.30 o 7 8 0 1446.64 1443.77 89.79 o 8 8 0 244.28 315.81 45.27 o 9 8 0 71.62 33.24 42.10 o 11 8 0 800.03 693.66 67.64 o 12 8 0 1051.75 1109.71 89.69 o 13 8 0 166.93 121.45 60.25 o 14 8 0 202.61 312.85 54.13 o 16 8 0 100.44 64.15 61.20 o 18 8 0 69.73 19.20 53.39 o 19 8 0 399.85 628.24 84.94 o -16 9 0 84.69 199.53 46.74 o -15 9 0 17.36 14.77 42.10 o -13 9 0 369.33 390.20 58.03 o -12 9 0 144.52 54.24 57.08 o -11 9 0 414.52 475.98 66.79 o -10 9 0 510.05 462.26 60.46 o -9 9 0 251.39 222.43 41.05 o -6 9 0 1644.55 1668.94 94.86 o -5 9 0 1150.70 1179.88 73.44 o -3 9 0 1177.50 1006.83 65.84 o -2 9 0 184.46 234.24 31.44 o -1 9 0 7400.01 7893.10 332.16 o 0 9 0 347.18 452.13 43.26 o 1 9 0 1013.64 1093.99 67.95 o 2 9 0 78.71 57.51 36.30 o 3 9 0 538.29 640.06 52.97 o 4 9 0 154.19 74.81 43.37 o 5 9 0 95.02 25.32 34.61 o 7 9 0 313.71 282.78 41.78 o 8 9 0 322.17 399.59 47.59 o 9 9 0 162.43 130.52 37.04 o 10 9 0 515.56 714.34 73.54 o 11 9 0 209.60 116.28 64.68 o 12 9 0 277.36 259.46 46.00 o 13 9 0 8.59 118.07 56.24 o 14 9 0 557.46 554.80 69.22 o 15 9 0 32.20 14.03 45.58 o 17 9 0 204.80 244.06 56.77 o 18 9 0 24.70 118.07 70.38 o -13 10 0 119.77 109.53 59.83 o -12 10 0 30.14 62.68 57.29 o -10 10 0 97.99 116.28 40.31 o -9 10 0 0.28 23.74 41.36 o -8 10 0 6.95 71.96 47.06 o -7 10 0 1359.79 1291.09 84.20 o -6 10 0 54.57 95.18 44.74 o -5 10 0 548.98 479.15 49.91 o -3 10 0 143.39 109.53 29.86 o -2 10 0 1135.73 1240.65 75.97 o -1 10 0 1328.88 1389.64 81.99 o 0 10 0 2005.78 2015.98 106.04 o 2 10 0 27.42 33.87 34.71 o 4 10 0 561.43 540.35 48.75 o 5 10 0 4.77 54.45 36.93 o 6 10 0 419.49 383.76 49.06 o 8 10 0 182.40 143.50 32.92 o 9 10 0 148.83 87.58 58.24 o 10 10 0 305.19 335.86 51.60 o 11 10 0 177.06 101.51 66.90 o 12 10 0 29.21 41.57 47.17 o 13 10 0 41.14 48.96 52.34 o 14 10 0 129.70 89.16 66.37 o 15 10 0 153.80 116.28 70.48 o 17 10 0 173.76 137.80 72.59 o 18 10 0 60.58 81.67 53.81 o -13 11 0 119.18 116.28 65.63 o -12 11 0 55.84 55.29 53.81 o -11 11 0 455.51 415.73 58.24 o -10 11 0 420.36 418.69 55.08 o -8 11 0 332.04 261.78 43.58 o -7 11 0 275.36 324.25 45.90 o -6 11 0 70.50 113.01 31.87 o -4 11 0 85.00 40.41 41.15 o -3 11 0 266.01 307.47 38.51 o -2 11 0 62.02 16.25 31.23 o -1 11 0 1951.74 1917.54 103.41 o 1 11 0 195.08 169.14 28.81 o 2 11 0 20.32 2.53 16.57 o 3 11 0 295.33 192.57 32.82 o 5 11 0 909.64 884.96 67.85 o 6 11 0 1056.55 1073.09 78.08 o 7 11 0 16.39 10.13 31.34 o 8 11 0 449.19 371.31 52.23 o 9 11 0 7.84 34.40 47.69 o 10 11 0 1202.99 1212.59 90.85 o 11 11 0 412.55 528.95 66.58 o 12 11 0 353.52 315.81 53.29 o 15 11 0 89.72 89.16 70.59 o 16 11 0 238.73 341.45 67.21 o 17 11 0 68.43 27.01 52.12 o -17 12 0 7.87 13.40 44.53 o -14 12 0 17.63 66.69 55.18 o -13 12 0 210.54 203.86 50.75 o -11 12 0 885.95 942.04 78.82 o -10 12 0 80.39 139.81 52.02 o -9 12 0 22.43 9.39 32.92 o -7 12 0 278.06 169.14 39.04 o -6 12 0 26.73 24.06 40.41 o -5 12 0 407.42 280.04 42.63 o -3 12 0 92.51 102.98 46.53 o 0 12 0 18.51 70.80 42.31 o 1 12 0 167.51 73.44 44.21 o 2 12 0 573.48 616.42 55.08 o 3 12 0 683.76 701.78 58.24 o 4 12 0 2008.79 2101.66 119.65 o 6 12 0 148.09 114.59 53.92 o 7 12 0 736.81 744.31 67.85 o 8 12 0 691.59 685.01 67.21 o 9 12 0 877.84 889.18 80.30 o 10 12 0 296.47 261.78 46.22 o 12 12 0 15.71 21.31 46.22 o 13 12 0 510.40 479.15 64.26 o 16 12 0 376.63 458.68 80.09 o 17 12 0 254.79 151.20 79.56 o -14 13 0 195.74 290.80 57.82 o -13 13 0 8.50 60.35 52.44 o -10 13 0 213.67 123.35 33.98 o -9 13 0 299.02 353.37 59.51 o -8 13 0 902.95 899.10 81.35 o -6 13 0 684.04 693.66 65.42 o -4 13 0 480.75 500.57 54.66 o -3 13 0 214.77 251.55 45.27 o -1 13 0 1105.09 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60.67 58.88 o 12 16 0 149.34 208.29 50.12 o 13 16 0 23.75 66.69 71.33 o 15 16 0 10.06 66.69 58.56 o -14 17 0 133.27 393.47 74.18 o -8 17 0 244.58 171.25 59.93 o -7 17 0 38.10 130.52 45.27 o -6 17 0 89.94 23.95 46.32 o -4 17 0 3.27 87.58 55.71 o -3 17 0 5.77 18.68 40.94 o 0 17 0 212.24 99.92 62.25 o 2 17 0 361.87 290.80 57.82 o 4 17 0 85.17 1.06 14.77 o 6 17 0 599.90 612.31 66.58 o 7 17 0 121.37 125.14 66.16 o 8 17 0 339.00 514.39 65.74 o 9 17 0 12.09 15.19 39.04 o -11 18 0 9.92 3.90 26.59 o -6 18 0 6.45 29.76 45.58 o -3 18 0 52.41 55.18 55.50 o -2 18 0 162.97 111.32 62.47 o -1 18 0 941.42 714.34 73.54 o 0 18 0 1.67 23.11 44.74 o 2 18 0 168.36 6.23 32.18 o 4 18 0 116.46 81.67 61.62 o 5 18 0 76.32 201.53 49.28 o 6 18 0 329.45 296.39 51.60 o 7 18 0 4.52 35.24 48.96 o -12 19 0 136.28 109.53 75.65 o -11 19 0 114.76 74.81 68.59 o -4 19 0 565.00 672.77 73.02 o -3 19 0 74.45 128.62 64.05 o -2 19 0 621.49 620.54 70.06 o -1 19 0 1.35 36.51 47.90 o 3 19 0 137.32 41.05 55.92 o 4 19 0 27.20 29.54 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