#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2217020.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_2217020_Fobs loop_ _publ_author_name 'Zeng, Tao' 'Hou, Yu-Ping' _publ_section_title ; 2,6-Di-tert-butyl-4-(dimethylaminomethyl)phenol ; _journal_coeditor_code DN2296 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o215 _journal_volume 64 _journal_year 2008 _space_group_IT_number 5 _symmetry_space_group_name_Hall 'C 2y' _symmetry_space_group_name_H-M 'C 1 2 1' _cell_angle_alpha 90.000 _cell_angle_beta 122.965 _cell_angle_gamma 90.000 _cell_length_a 28.7312 _cell_length_b 8.9121 _cell_length_c 16.1123 _exptl_crystal_F_000 1168.00 _reflns_d_resolution_high 0.7989 _[local]_cod_data_source_file dn2296Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 70402A in C2' _shelx_refln_list_code 4 _shelx_f_calc_maximum 319.87 _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' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -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 2 -10 0 10.81 -12.49 33.06 o 4 -10 0 53.43 31.77 38.40 o 6 -10 0 42.51 18.51 37.80 o 8 -10 0 65.39 4.48 37.63 o 10 -10 0 133.35 73.71 44.26 o 12 -10 0 6.05 -12.57 41.50 o 1 -9 0 9.45 -0.34 19.22 o 3 -9 0 57.95 50.89 32.81 o 5 -9 0 181.49 145.95 34.70 o 7 -9 0 28.36 -31.08 31.08 o 9 -9 0 125.16 140.61 38.75 o 11 -9 0 180.69 154.65 37.54 o 13 -9 0 7.28 -36.94 36.94 o 15 -9 0 56.08 85.76 42.11 o 17 -9 0 62.97 35.30 43.05 o 0 -8 0 264.93 261.42 35.99 o 2 -8 0 121.94 100.88 19.96 o 4 -8 0 163.41 123.86 20.44 o 6 -8 0 197.22 157.06 33.50 o 8 -8 0 72.74 67.85 27.98 o 10 -8 0 32.32 18.43 26.87 o 12 -8 0 15.13 -26.95 26.95 o 14 -8 0 57.74 42.19 32.63 o 16 -8 0 46.88 77.93 37.71 o 18 -8 0 0.23 -35.56 35.56 o 20 -8 0 12.70 -36.85 40.90 o 1 -7 0 30.99 23.59 15.37 o 3 -7 0 77.11 62.53 15.54 o 5 -7 0 705.67 681.03 28.01 o 7 -7 0 63.20 68.45 26.95 o 9 -7 0 74.47 32.55 24.54 o 11 -7 0 25.45 -24.11 24.11 o 13 -7 0 18.88 55.54 28.67 o 15 -7 0 247.99 220.35 39.78 o 17 -7 0 64.10 -12.49 32.20 o 19 -7 0 114.28 111.08 39.87 o 21 -7 0 16.57 65.70 42.45 o 23 -7 0 33.76 52.27 43.14 o 0 -6 0 24.54 21.18 15.84 o 2 -6 0 381.46 329.58 18.63 o 4 -6 0 382.47 351.12 19.51 o 6 -6 0 347.60 350.38 27.98 o 8 -6 0 121.20 117.29 15.98 o 10 -6 0 765.14 764.37 44.78 o 12 -6 0 1538.21 1580.23 68.28 o 14 -6 0 5.08 15.93 24.37 o 16 -6 0 434.05 480.04 48.65 o 18 -6 0 16.93 13.60 29.97 o 20 -6 0 111.34 160.24 42.02 o 22 -6 0 4.02 -27.64 30.14 o 24 -6 0 1.78 1.03 34.79 o 1 -5 0 341.11 379.56 22.04 o 3 -5 0 190.50 190.51 14.64 o 5 -5 0 146.72 109.83 12.68 o 7 -5 0 1039.78 1075.57 29.75 o 9 -5 0 273.23 257.79 17.14 o 11 -5 0 1211.26 1210.31 32.39 o 13 -5 0 475.28 502.60 38.83 o 15 -5 0 283.05 343.05 39.35 o 17 -5 0 218.81 227.15 37.89 o 19 -5 0 79.02 95.58 32.72 o 21 -5 0 43.08 35.56 29.10 o 23 -5 0 32.43 1.12 30.91 o 25 -5 0 94.72 85.42 40.64 o 0 -4 0 59.05 69.23 14.21 o 2 -4 0 827.80 863.22 22.75 o 4 -4 0 2167.54 2316.51 40.75 o 6 -4 0 467.04 505.05 18.31 o 8 -4 0 147.60 133.54 8.92 o 10 -4 0 593.19 630.02 20.40 o 12 -4 0 22.48 17.69 7.92 o 14 -4 0 695.34 659.32 41.50 o 16 -4 0 414.60 416.07 39.78 o 18 -4 0 3.83 -21.53 21.53 o 20 -4 0 68.76 62.86 28.50 o 22 -4 0 5.46 1.03 25.49 o 24 -4 0 6.89 -9.30 31.60 o 26 -4 0 153.05 123.13 40.38 o 28 -4 0 40.15 83.61 36.25 o 1 -3 0 1002.78 1015.34 21.49 o 3 -3 0 4179.57 4150.63 58.60 o 5 -3 0 1462.29 1427.42 28.37 o 7 -3 0 339.02 318.77 10.19 o 9 -3 0 1445.77 1627.75 25.38 o 11 -3 0 401.09 392.82 17.38 o 13 -3 0 375.74 338.80 17.79 o 15 -3 0 795.02 861.97 28.44 o 17 -3 0 68.74 71.71 16.06 o 19 -3 0 3.52 14.72 22.39 o 21 -3 0 18.23 56.06 26.61 o 23 -3 0 30.43 17.74 27.12 o 25 -3 0 8.19 4.22 26.95 o 27 -3 0 51.83 49.43 34.18 o 29 -3 0 6.16 9.21 36.77 o 0 -2 0 21987.86 20247.42 319.71 o 2 -2 0 1063.53 1039.89 23.38 o 4 -2 0 6308.63 6096.41 96.22 o 6 -2 0 15542.35 15236.34 175.67 o 8 -2 0 1848.33 1791.93 32.14 o 10 -2 0 1722.29 1786.42 64.28 o 12 -2 0 2671.48 2751.19 48.70 o 14 -2 0 371.14 354.83 18.38 o 16 -2 0 57.40 45.07 13.22 o 18 -2 0 4.42 -13.21 13.21 o 20 -2 0 135.68 162.14 35.65 o 22 -2 0 84.25 39.18 26.52 o 24 -2 0 8.06 -7.84 22.56 o 26 -2 0 29.28 64.92 28.76 o 1 -1 0 22471.68 20473.21 229.32 o 3 -1 0 17547.35 15629.70 249.71 o 5 -1 0 471.11 430.02 18.94 o 7 -1 0 56.68 44.54 6.88 o 9 -1 0 2228.41 2395.66 50.16 o 11 -1 0 1200.26 1315.60 30.78 o 13 -1 0 1007.03 1074.93 28.40 o 15 -1 0 1558.55 1615.51 38.11 o 17 -1 0 145.51 156.39 17.62 o 19 -1 0 43.15 27.08 14.47 o 21 -1 0 196.68 191.23 22.41 o 23 -1 0 169.72 164.57 30.22 o 25 -1 0 23.50 23.68 18.41 o 2 0 0 1858.01 1624.23 30.22 o 4 0 0 2336.68 2215.09 42.45 o 6 0 0 19116.29 17819.34 319.45 o 8 0 0 77.73 76.51 8.08 o 10 0 0 2757.40 3085.28 48.63 o 12 0 0 96.95 84.37 12.66 o 14 0 0 2627.53 2778.12 50.21 o 16 0 0 18.28 18.00 10.63 o 18 0 0 302.11 312.53 26.48 o 20 0 0 12.55 10.87 22.34 o 22 0 0 336.71 389.56 25.08 o 24 0 0 84.01 45.38 28.76 o 26 0 0 0.18 -7.75 28.24 o 28 0 0 0.89 1.12 32.12 o 3 1 0 17545.88 15652.78 249.79 o 5 1 0 471.36 412.26 10.80 o 7 1 0 56.62 47.41 14.04 o 9 1 0 2226.45 2406.15 49.81 o 11 1 0 1200.90 1306.38 27.87 o 13 1 0 1006.68 1092.41 27.53 o 15 1 0 1558.99 1601.94 43.35 o 17 1 0 144.94 181.77 44.65 o 19 1 0 43.02 45.16 13.99 o 21 1 0 196.48 227.38 30.83 o 23 1 0 169.67 189.18 36.51 o 25 1 0 23.56 14.12 27.47 o 27 1 0 4.55 39.95 32.46 o 29 1 0 11.01 56.66 39.61 o 0 2 0 21988.09 20159.41 320.75 o 2 2 0 1062.18 991.51 18.53 o 4 2 0 6308.12 6208.33 77.09 o 6 2 0 15534.59 16126.40 185.30 o 8 2 0 1848.59 1813.77 31.59 o 10 2 0 1720.71 1739.06 55.15 o 12 2 0 2669.56 2742.96 46.48 o 14 2 0 370.87 349.04 16.52 o 16 2 0 57.17 60.75 11.87 o 18 2 0 4.40 -12.95 17.74 o 20 2 0 135.76 135.19 28.33 o 22 2 0 84.21 89.90 30.83 o 24 2 0 7.99 26.09 25.75 o 26 2 0 29.35 41.93 30.57 o 28 2 0 18.95 56.66 34.01 o 1 3 0 1003.13 976.72 14.61 o 3 3 0 4179.35 4329.78 48.82 o 5 3 0 1464.63 1415.56 27.60 o 7 3 0 339.74 326.55 28.16 o 9 3 0 1446.55 1624.07 32.39 o 11 3 0 401.19 388.93 24.54 o 13 3 0 376.45 346.09 16.23 o 15 3 0 794.64 871.41 26.45 o 17 3 0 68.85 63.89 24.28 o 19 3 0 3.48 -1.98 20.67 o 21 3 0 18.14 6.72 23.77 o 23 3 0 30.49 41.59 26.18 o 25 3 0 8.19 8.27 28.07 o 27 3 0 51.93 100.23 37.11 o 0 4 0 58.38 58.60 7.86 o 2 4 0 829.86 914.27 15.92 o 4 4 0 2167.79 2305.84 34.08 o 6 4 0 466.80 495.82 20.75 o 8 4 0 147.68 124.37 22.26 o 10 4 0 594.49 625.71 30.27 o 12 4 0 22.57 7.26 9.76 o 14 4 0 696.36 699.84 61.87 o 16 4 0 414.36 353.55 37.54 o 18 4 0 3.81 47.53 23.16 o 20 4 0 68.70 64.92 26.52 o 22 4 0 5.48 11.62 26.69 o 24 4 0 6.88 -4.82 28.85 o 26 4 0 152.96 146.81 39.18 o 1 5 0 341.61 375.53 11.61 o 3 5 0 189.67 164.35 15.86 o 5 5 0 146.80 134.27 14.01 o 7 5 0 1039.33 1073.41 28.97 o 9 5 0 273.46 292.05 17.59 o 11 5 0 1210.94 1201.43 32.57 o 13 5 0 474.36 442.24 35.13 o 15 5 0 283.30 327.46 36.08 o 17 5 0 218.91 157.49 28.93 o 19 5 0 79.02 47.70 25.23 o 21 5 0 43.00 88.69 29.62 o 23 5 0 32.42 84.47 31.51 o 25 5 0 94.67 101.26 36.68 o 0 6 0 24.46 17.53 9.41 o 2 6 0 381.27 359.69 12.61 o 4 6 0 382.74 352.81 16.21 o 6 6 0 347.92 353.32 19.86 o 8 6 0 121.20 79.28 20.62 o 10 6 0 765.85 777.45 28.32 o 12 6 0 1538.15 1627.15 63.46 o 14 6 0 5.11 -2.58 21.35 o 16 6 0 434.29 460.33 40.30 o 18 6 0 16.84 -8.44 23.42 o 20 6 0 111.32 150.08 32.63 o 22 6 0 3.99 -10.33 26.18 o 24 6 0 1.77 15.15 33.67 o 1 7 0 30.96 26.96 8.82 o 3 7 0 77.22 92.73 11.95 o 5 7 0 705.75 702.37 22.97 o 7 7 0 63.03 51.73 14.06 o 9 7 0 74.50 65.95 16.05 o 11 7 0 25.35 17.05 19.63 o 13 7 0 18.89 29.19 23.33 o 15 7 0 248.51 238.08 34.96 o 17 7 0 64.12 41.59 28.76 o 19 7 0 114.20 187.63 37.28 o 21 7 0 16.60 45.89 29.79 o 23 7 0 33.80 61.31 32.81 o 0 8 0 265.00 270.20 55.11 o 2 8 0 121.79 112.58 14.32 o 4 8 0 163.41 142.74 16.64 o 6 8 0 197.34 241.67 22.45 o 8 8 0 72.64 138.89 26.87 o 10 8 0 32.18 6.54 20.67 o 12 8 0 15.06 -1.12 21.70 o 14 8 0 57.78 23.85 26.09 o 16 8 0 46.87 54.76 28.24 o 18 8 0 0.23 -6.29 26.43 o 20 8 0 12.67 52.61 33.24 o 1 9 0 9.51 -14.15 18.13 o 3 9 0 57.76 44.11 19.35 o 5 9 0 181.59 258.97 44.78 o 7 9 0 28.44 54.51 25.92 o 9 9 0 125.07 129.16 31.77 o 11 9 0 180.53 207.52 33.84 o 13 9 0 7.26 27.64 27.21 o 15 9 0 55.99 125.11 33.75 o 17 9 0 63.06 12.83 29.28 o 0 10 0 2.56 11.88 28.59 o 2 10 0 10.82 17.65 30.31 o 8 10 0 65.41 64.41 30.74 o 10 10 0 133.40 162.14 34.44 o 12 10 0 6.08 -1.81 29.19 o 1 11 0 36.51 28.59 32.81 o -5 -11 1 4.15 23.42 42.11 o -12 -10 1 31.25 -17.22 37.80 o -10 -10 1 32.90 10.68 35.99 o -8 -10 1 79.10 58.90 40.47 o -6 -10 1 0.29 -28.33 33.75 o -4 -10 1 5.20 -25.40 34.79 o -2 -10 1 11.52 8.27 35.39 o 2 -10 1 5.18 -33.84 33.84 o 4 -10 1 12.57 -36.16 36.16 o 6 -10 1 23.89 17.39 37.80 o 8 -10 1 88.31 32.72 41.85 o 10 -10 1 52.29 77.58 40.73 o 12 -10 1 98.02 66.99 45.03 o -17 -9 1 7.46 -21.44 43.05 o -15 -9 1 73.53 112.28 43.40 o -13 -9 1 39.85 31.86 34.27 o -11 -9 1 171.04 113.14 37.71 o -9 -9 1 46.75 86.02 35.73 o -7 -9 1 35.54 -13.09 28.67 o -5 -9 1 145.78 151.63 38.40 o -3 -9 1 35.58 -3.96 27.55 o -1 -9 1 17.16 15.96 19.51 o 1 -9 1 42.88 24.97 19.69 o 3 -9 1 144.26 226.37 39.44 o 5 -9 1 73.69 63.46 32.89 o 7 -9 1 214.72 288.80 42.97 o 9 -9 1 198.05 233.87 42.62 o 11 -9 1 4.08 -1.03 32.72 o 13 -9 1 16.85 -9.13 39.18 o 15 -9 1 26.59 -11.62 39.26 o -20 -8 1 27.54 3.01 38.15 o -18 -8 1 4.66 -19.98 33.50 o -16 -8 1 55.70 -1.55 32.20 o -14 -8 1 12.61 -15.33 27.30 o -12 -8 1 144.41 179.19 39.26 o -10 -8 1 36.99 47.19 29.97 o -8 -8 1 244.86 189.26 34.36 o -6 -8 1 133.95 86.88 27.64 o -4 -8 1 8.27 -0.47 16.25 o -2 -8 1 59.27 39.88 17.86 o 0 -8 1 45.20 22.00 23.08 o 2 -8 1 286.50 280.55 24.51 o 4 -8 1 69.96 76.06 21.74 o 6 -8 1 416.88 435.18 46.58 o 8 -8 1 23.51 18.34 25.66 o 10 -8 1 18.74 -24.88 28.59 o 12 -8 1 50.29 -9.64 32.89 o 14 -8 1 69.10 115.55 38.75 o 16 -8 1 76.12 123.22 44.00 o 18 -8 1 3.69 21.27 39.78 o -23 -7 1 11.87 -3.53 38.06 o -21 -7 1 19.44 49.77 36.25 o -19 -7 1 14.65 -31.34 31.34 o -17 -7 1 18.13 -5.77 30.31 o -15 -7 1 16.50 26.35 28.42 o -13 -7 1 65.48 57.95 27.90 o -11 -7 1 659.38 630.82 47.53 o -9 -7 1 374.96 335.90 39.78 o -7 -7 1 445.25 467.99 43.05 o -5 -7 1 135.42 153.46 18.66 o -3 -7 1 509.89 491.98 24.66 o -1 -7 1 49.09 40.94 14.51 o 1 -7 1 473.65 481.44 24.29 o 3 -7 1 231.64 280.57 29.62 o 5 -7 1 535.61 497.74 26.15 o 7 -7 1 9.34 9.35 14.90 o 9 -7 1 111.98 93.51 28.93 o 11 -7 1 38.58 44.52 27.38 o 13 -7 1 2.90 -13.00 26.78 o 15 -7 1 96.81 71.12 34.53 o 17 -7 1 51.21 31.00 34.96 o 19 -7 1 21.66 70.18 35.65 o 21 -7 1 26.65 -28.33 36.68 o -26 -6 1 93.75 105.39 42.45 o -24 -6 1 97.75 85.25 40.81 o -22 -6 1 0.08 -17.57 29.88 o -20 -6 1 8.93 -28.59 28.59 o -18 -6 1 408.42 494.16 50.11 o -16 -6 1 25.98 54.94 29.10 o -14 -6 1 270.25 288.71 36.68 o 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2490.11 46.18 o 3 -5 1 606.44 583.11 21.95 o 5 -5 1 255.65 252.37 16.84 o 7 -5 1 142.10 164.39 15.61 o 9 -5 1 120.30 101.83 14.50 o 11 -5 1 1901.67 1861.87 60.27 o 13 -5 1 94.48 121.50 27.98 o 15 -5 1 342.12 345.89 40.90 o 17 -5 1 337.18 398.33 45.89 o 19 -5 1 214.69 226.37 38.58 o 21 -5 1 173.91 203.73 38.32 o 23 -5 1 30.43 53.90 32.29 o 25 -5 1 200.82 231.11 45.12 o -28 -4 1 18.64 45.46 33.32 o -26 -4 1 9.67 16.62 31.95 o -24 -4 1 19.09 1.98 28.59 o -22 -4 1 170.08 164.21 36.94 o -20 -4 1 130.82 97.30 30.65 o -18 -4 1 532.26 534.63 42.28 o -16 -4 1 1808.29 1780.42 67.42 o -14 -4 1 112.58 107.98 13.86 o -12 -4 1 1474.25 1481.90 52.97 o -10 -4 1 535.98 569.84 20.70 o -8 -4 1 366.50 335.73 14.94 o -6 -4 1 1532.98 1568.04 31.03 o -4 -4 1 1921.03 2056.00 36.76 o -2 -4 1 2746.03 3015.63 48.29 o 0 -4 1 1368.54 1418.59 30.14 o 2 -4 1 888.81 905.15 23.68 o 4 -4 1 2667.54 2539.31 52.74 o 6 -4 1 4.78 10.90 8.03 o 8 -4 1 733.39 772.75 22.62 o 10 -4 1 234.53 250.31 16.77 o 12 -4 1 114.76 95.79 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