#------------------------------------------------------------------------------ #$Date: 2016-04-02 21:27:36 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180784 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/15/2011547.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_2011547_Fobs loop_ _publ_author_name 'Ziemer, Burkhard' 'Surygina, Oxana' _publ_section_title ; 2,4,6-Trimethylphenol ; _journal_issue 11 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first e528 _journal_volume 56 _journal_year 2000 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 97.938 _cell_angle_gamma 90.000 _cell_length_a 11.5753 _cell_length_b 4.3655 _cell_length_c 15.6470 _exptl_crystal_F_000 296.00 _reflns_d_resolution_high 0.8195 _cod_data_source_file qa0407Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' SINGU1A' _shelx_refln_list_code 4 _shelx_f_calc_maximum 67.68 _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+1/2, -z+1/2' '-x, -y, -z' 'x, -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 2003.82 1869.02 13.07 o 3 0 0 13.00 11.31 2.25 o 4 0 0 16.12 18.94 2.17 o 5 0 0 255.47 260.86 3.84 o 6 0 0 332.28 326.88 4.07 o 7 0 0 414.34 379.70 10.07 o 8 0 0 31.81 32.48 2.22 o 9 0 0 59.42 60.87 3.19 o 10 0 0 570.19 584.18 19.44 o 11 0 0 497.62 498.37 9.15 o 12 0 0 419.71 407.86 9.55 o 13 0 0 0.92 -1.23 6.18 o 1 1 0 1854.13 1950.43 16.72 o 3 1 0 1468.17 1429.99 13.54 o 4 1 0 190.87 184.03 2.54 o 5 1 0 0.33 0.52 1.59 o 6 1 0 2.78 2.93 1.41 o 7 1 0 9.69 9.74 1.43 o 8 1 0 105.50 102.14 2.08 o 9 1 0 751.26 707.47 6.21 o 10 1 0 116.13 118.84 2.41 o 11 1 0 43.92 43.63 2.54 o 12 1 0 51.92 55.30 2.59 o 13 1 0 0.61 -0.29 2.31 o 1 2 0 293.57 347.58 7.83 o 2 2 0 65.76 63.25 2.74 o 3 2 0 438.47 457.39 4.30 o 4 2 0 4.32 5.25 1.62 o 5 2 0 28.17 24.72 1.71 o 6 2 0 21.68 25.29 1.95 o 7 2 0 255.86 245.48 2.51 o 8 2 0 58.23 53.57 1.94 o 9 2 0 308.64 301.71 2.78 o 10 2 0 82.00 87.10 2.18 o 11 2 0 0.14 0.76 1.87 o 12 2 0 0.40 -1.49 2.15 o 2 3 0 8.50 6.55 3.61 o 3 3 0 9.09 9.15 2.39 o 4 3 0 0.33 0.40 1.76 o 5 3 0 13.89 12.99 2.07 o 6 3 0 22.77 20.59 2.08 o 7 3 0 30.69 29.39 1.93 o 8 3 0 19.66 22.89 1.86 o 9 3 0 10.45 11.83 2.19 o 10 3 0 29.98 30.38 2.87 o 11 3 0 85.81 88.64 3.00 o 3 4 0 14.74 15.10 4.43 o 4 4 0 5.07 5.91 3.89 o 5 4 0 0.06 0.12 3.75 o 6 4 0 8.20 7.71 2.85 o 7 4 0 4.80 6.63 3.02 o 8 4 0 17.99 21.89 2.83 o 9 4 0 0.09 -1.05 3.09 o -13 1 1 2.94 -0.62 2.31 o -12 1 1 20.13 20.04 2.28 o -11 1 1 49.79 50.51 2.21 o -10 1 1 279.06 280.80 2.94 o -9 1 1 86.66 91.12 2.08 o -8 1 1 78.01 79.41 1.91 o -7 1 1 67.09 66.46 1.65 o -6 1 1 157.29 174.50 2.28 o -5 1 1 31.13 29.17 1.78 o -4 1 1 61.11 68.25 1.81 o -3 1 1 38.99 37.61 1.69 o -2 1 1 2.71 3.68 2.04 o -1 1 1 2725.90 2914.00 27.99 o 0 1 1 340.06 325.43 7.93 o 1 1 1 2480.21 2649.04 17.10 o 2 1 1 3977.88 4258.52 51.52 o 3 1 1 64.44 64.56 1.96 o 4 1 1 13.41 13.83 1.52 o 5 1 1 2.94 6.44 1.30 o 6 1 1 16.33 12.23 1.38 o 7 1 1 13.53 9.69 1.32 o 8 1 1 10.49 11.02 1.68 o 9 1 1 45.81 46.97 1.89 o 10 1 1 151.74 153.22 2.49 o 11 1 1 203.25 205.45 2.62 o 12 1 1 0.03 0.67 2.09 o 13 1 1 80.73 78.26 2.62 o -13 2 1 12.45 12.81 2.64 o -12 2 1 3.12 0.54 2.50 o -11 2 1 10.38 9.99 2.23 o -10 2 1 9.92 10.34 2.28 o -9 2 1 38.31 39.22 2.12 o -8 2 1 440.42 422.52 4.30 o -7 2 1 84.16 75.77 2.05 o -6 2 1 32.45 30.38 1.69 o -5 2 1 12.84 12.04 1.46 o -4 2 1 27.29 24.92 1.77 o -3 2 1 34.97 34.70 1.87 o -2 2 1 220.60 212.55 7.15 o -1 2 1 164.20 178.44 6.39 o 0 2 1 370.12 384.83 14.74 o 1 2 1 240.40 324.37 6.56 o 2 2 1 268.18 261.24 8.30 o 3 2 1 346.43 346.11 3.71 o 4 2 1 683.39 704.13 7.73 o 5 2 1 0.43 -0.40 1.55 o 6 2 1 0.57 0.07 1.66 o 7 2 1 10.45 12.73 1.84 o 8 2 1 99.33 93.58 2.15 o 9 2 1 13.57 11.91 1.72 o 10 2 1 3.14 5.02 1.91 o 11 2 1 4.95 5.63 2.72 o 12 2 1 7.29 9.55 2.72 o -11 3 1 26.71 29.35 3.24 o -10 3 1 3.35 6.21 2.73 o -9 3 1 20.96 19.76 2.28 o -8 3 1 8.48 8.52 2.18 o -7 3 1 118.22 117.44 3.02 o -6 3 1 209.08 220.38 4.71 o -5 3 1 91.31 82.16 2.39 o -4 3 1 0.98 0.69 2.06 o -3 3 1 5.14 2.87 1.87 o -2 3 1 7.86 6.11 3.52 o 1 3 1 1.45 2.98 8.02 o 2 3 1 6.97 11.03 3.04 o 3 3 1 20.34 20.79 2.32 o 4 3 1 178.56 175.02 4.85 o 5 3 1 12.85 9.63 2.09 o 6 3 1 21.90 20.61 2.05 o 7 3 1 10.76 11.23 2.37 o 8 3 1 25.25 27.29 2.28 o 9 3 1 3.25 4.13 2.18 o 10 3 1 0.62 -1.24 2.30 o 11 3 1 4.70 10.18 2.87 o -9 4 1 11.42 12.42 3.07 o -8 4 1 4.29 6.43 3.01 o -7 4 1 8.71 11.49 3.18 o -6 4 1 36.68 39.54 2.58 o -5 4 1 16.37 17.61 3.64 o -4 4 1 27.35 29.43 3.86 o -3 4 1 7.29 7.58 7.54 o 3 4 1 1.27 0.82 2.73 o 4 4 1 0.38 0.49 3.78 o 5 4 1 19.35 23.23 3.69 o 6 4 1 3.57 4.57 2.78 o 7 4 1 15.49 19.24 2.89 o 8 4 1 1.69 1.74 3.13 o 9 4 1 36.13 38.45 3.28 o -14 0 2 0.63 -1.17 3.46 o -13 0 2 2.86 4.36 3.51 o -12 0 2 3.57 6.07 2.64 o -11 0 2 84.44 86.45 2.75 o -10 0 2 13.31 10.17 3.31 o -9 0 2 35.57 41.02 2.52 o -8 0 2 0.95 -0.86 2.29 o -7 0 2 1349.40 1425.24 8.86 o -6 0 2 75.11 74.87 2.61 o -5 0 2 282.14 320.84 3.95 o -4 0 2 192.62 159.29 3.35 o -3 0 2 1067.24 1025.24 14.29 o -2 0 2 547.50 502.18 11.92 o -1 0 2 811.21 669.11 19.83 o 2 0 2 998.06 1010.41 8.59 o 3 0 2 2203.92 2140.95 10.66 o 4 0 2 232.57 259.39 3.80 o 5 0 2 119.69 136.96 3.42 o 6 0 2 9.54 5.32 2.05 o 7 0 2 3.68 2.27 1.68 o 8 0 2 19.59 16.89 2.10 o 9 0 2 39.82 44.70 2.55 o 10 0 2 627.23 613.34 6.08 o 11 0 2 4.64 4.40 3.26 o 12 0 2 556.95 530.15 7.46 o 13 0 2 0.58 0.50 3.04 o -13 1 2 0.03 -0.46 2.29 o -12 1 2 18.86 19.95 2.24 o -11 1 2 3.28 5.16 1.91 o -10 1 2 1.39 2.61 1.78 o -9 1 2 356.25 357.75 5.00 o -8 1 2 46.30 50.92 1.88 o -7 1 2 109.36 117.48 1.86 o -6 1 2 366.28 373.03 3.07 o -5 1 2 120.36 117.48 2.22 o -4 1 2 44.81 42.16 1.81 o -3 1 2 33.97 34.10 1.70 o -2 1 2 32.63 27.79 2.00 o -1 1 2 463.28 411.91 6.55 o 0 1 2 159.83 144.81 2.91 o 2 1 2 2388.28 2440.25 21.95 o 3 1 2 1107.72 1158.89 8.85 o 4 1 2 452.02 544.47 4.05 o 5 1 2 32.71 28.81 1.52 o 6 1 2 122.39 109.47 1.88 o 7 1 2 36.32 34.80 1.70 o 8 1 2 7.50 7.51 1.65 o 9 1 2 4.15 4.33 1.82 o 10 1 2 70.17 66.04 1.96 o 11 1 2 64.49 64.58 3.41 o 12 1 2 153.33 160.74 5.23 o 13 1 2 51.69 55.72 3.04 o -13 2 2 2.08 2.29 3.26 o -12 2 2 1.29 2.42 2.72 o -11 2 2 8.86 8.13 1.92 o -10 2 2 47.24 51.60 2.33 o -9 2 2 89.13 90.35 2.16 o -8 2 2 651.07 622.28 8.83 o -7 2 2 114.66 109.53 2.32 o -6 2 2 24.09 27.42 1.70 o -5 2 2 53.59 44.60 1.98 o -4 2 2 1.04 -0.30 1.54 o -3 2 2 98.84 97.14 2.50 o -2 2 2 34.83 35.79 2.15 o -1 2 2 14.79 15.16 1.85 o 0 2 2 5.35 3.25 1.42 o 1 2 2 867.44 895.82 23.79 o 2 2 2 572.18 686.58 7.43 o 3 2 2 2563.44 2684.78 28.00 o 4 2 2 201.83 219.00 4.86 o 5 2 2 129.31 131.19 2.04 o 6 2 2 2.52 2.76 1.63 o 7 2 2 24.60 22.17 1.73 o 8 2 2 8.98 5.66 2.09 o 9 2 2 11.78 11.59 1.77 o 10 2 2 11.68 10.84 2.24 o 11 2 2 0.05 -0.71 2.44 o 12 2 2 0.01 -2.76 2.71 o -11 3 2 12.72 15.71 2.85 o -10 3 2 48.32 48.53 2.91 o -9 3 2 15.06 17.40 2.27 o -8 3 2 95.41 100.16 2.51 o -7 3 2 11.47 10.73 2.21 o -6 3 2 339.48 339.09 6.47 o -5 3 2 29.57 28.52 1.90 o -4 3 2 12.13 12.86 1.62 o -3 3 2 23.27 23.10 2.20 o -2 3 2 17.33 21.04 2.72 o 1 3 2 307.31 365.87 13.85 o 2 3 2 71.55 68.38 3.70 o 3 3 2 201.75 200.59 5.08 o 4 3 2 311.32 304.39 5.50 o 5 3 2 67.16 65.52 2.40 o 6 3 2 88.57 85.33 2.42 o 7 3 2 0.00 0.61 1.74 o 8 3 2 2.62 2.59 2.19 o 9 3 2 0.62 0.09 2.18 o 10 3 2 9.75 8.71 2.77 o 11 3 2 105.41 112.69 3.13 o -9 4 2 1.48 3.02 3.04 o -8 4 2 0.03 -0.10 2.99 o -7 4 2 17.65 16.62 2.47 o -6 4 2 194.62 187.24 3.96 o -5 4 2 7.73 9.90 3.02 o -4 4 2 114.28 116.91 5.69 o -3 4 2 7.78 9.54 7.61 o 3 4 2 0.09 0.54 2.69 o 4 4 2 2.68 2.52 3.84 o 5 4 2 60.28 58.29 3.76 o 6 4 2 97.58 84.46 2.67 o 7 4 2 0.03 0.64 2.90 o 8 4 2 0.21 -0.33 3.26 o -13 1 3 0.04 -3.71 2.47 o -12 1 3 6.02 6.66 2.03 o -11 1 3 7.10 5.44 1.73 o -10 1 3 42.23 38.80 1.77 o -9 1 3 175.90 175.35 2.13 o -8 1 3 109.79 125.71 2.05 o -7 1 3 63.41 65.26 1.85 o -6 1 3 320.33 318.06 3.40 o -5 1 3 349.33 407.97 3.16 o -4 1 3 37.49 54.06 1.87 o -3 1 3 433.20 414.27 4.60 o -2 1 3 169.10 156.61 2.81 o -1 1 3 101.46 92.69 1.95 o 0 1 3 330.42 333.50 3.51 o 1 1 3 2.93 3.63 1.08 o 2 1 3 1999.24 2114.47 22.39 o 3 1 3 1655.85 1769.95 17.32 o 4 1 3 149.59 156.51 2.46 o 5 1 3 7.82 7.94 1.60 o 6 1 3 115.02 123.39 2.22 o 7 1 3 0.03 0.31 1.51 o 8 1 3 14.43 16.15 1.80 o 9 1 3 0.71 1.69 1.90 o 10 1 3 5.94 7.13 1.61 o 11 1 3 94.18 96.17 2.99 o 12 1 3 56.51 59.86 2.71 o 13 1 3 9.73 9.74 2.49 o -13 2 3 1.62 4.12 3.06 o -12 2 3 7.90 10.61 2.15 o -11 2 3 3.08 4.50 2.39 o -10 2 3 40.04 42.12 2.19 o -9 2 3 3.61 4.49 1.78 o -8 2 3 152.02 146.29 2.45 o -7 2 3 395.74 396.48 3.98 o -6 2 3 21.28 17.01 1.73 o -5 2 3 161.34 168.29 2.39 o -4 2 3 27.90 21.17 1.60 o -3 2 3 319.25 342.62 4.11 o -2 2 3 34.40 33.71 1.83 o -1 2 3 213.03 179.98 3.08 o 0 2 3 73.68 78.85 2.28 o 1 2 3 471.89 476.98 5.39 o 2 2 3 541.72 593.22 8.05 o 3 2 3 23.43 15.02 1.76 o 4 2 3 844.30 838.34 4.56 o 5 2 3 160.34 164.34 2.74 o 6 2 3 88.85 81.90 2.07 o 7 2 3 100.18 102.30 2.14 o 8 2 3 0.00 0.25 1.87 o 9 2 3 4.50 4.20 1.89 o 10 2 3 4.65 4.73 2.18 o 11 2 3 0.05 -1.37 2.46 o 12 2 3 8.07 14.11 2.81 o -11 3 3 4.49 4.86 3.42 o -10 3 3 10.79 12.92 3.09 o -9 3 3 8.45 6.19 2.71 o -8 3 3 4.89 6.28 1.92 o -7 3 3 258.67 258.66 3.23 o -6 3 3 17.86 17.43 2.25 o -5 3 3 634.92 617.63 5.36 o -4 3 3 9.53 8.16 1.58 o -3 3 3 11.52 9.45 1.54 o -2 3 3 3.94 5.06 1.65 o -1 3 3 38.78 32.97 3.51 o 0 3 3 5.16 6.00 2.98 o 1 3 3 95.17 99.29 4.22 o 2 3 3 1.03 -0.02 1.64 o 3 3 3 41.70 40.11 2.21 o 4 3 3 194.26 182.48 3.49 o 5 3 3 418.55 417.51 5.34 o 6 3 3 123.90 117.48 2.74 o 7 3 3 52.90 47.75 2.17 o 8 3 3 16.28 16.34 1.97 o 9 3 3 3.17 2.19 2.51 o 10 3 3 8.76 12.91 2.55 o 11 3 3 0.55 3.11 2.87 o -9 4 3 6.10 5.20 3.43 o -8 4 3 0.30 0.99 2.00 o -7 4 3 4.64 5.05 2.42 o -6 4 3 57.53 56.13 2.66 o -5 4 3 44.16 45.45 3.19 o -4 4 3 72.93 71.76 3.88 o -3 4 3 19.92 22.32 4.42 o 2 4 3 0.01 0.29 3.05 o 3 4 3 6.96 9.20 2.80 o 4 4 3 20.36 20.22 3.03 o 5 4 3 34.16 30.15 2.62 o 6 4 3 0.23 1.01 2.30 o 7 4 3 53.60 47.32 3.34 o 8 4 3 0.01 1.00 2.77 o -14 0 4 13.67 16.32 3.42 o -13 0 4 2.84 4.03 3.47 o -12 0 4 24.00 22.90 3.14 o -11 0 4 52.76 53.44 3.01 o -10 0 4 2.76 4.44 2.30 o -9 0 4 44.52 39.44 2.53 o -8 0 4 96.19 100.29 2.94 o -7 0 4 711.08 795.04 5.29 o -6 0 4 450.00 552.63 5.21 o -5 0 4 1755.79 2039.51 8.64 o -4 0 4 15.43 13.65 2.31 o -3 0 4 452.35 468.38 5.93 o -2 0 4 760.96 728.84 9.12 o -1 0 4 1936.09 1875.22 11.05 o 0 0 4 549.28 550.09 10.71 o 1 0 4 123.54 130.77 3.80 o 2 0 4 17.48 14.44 2.60 o 3 0 4 45.35 51.17 2.13 o 4 0 4 652.50 685.47 7.04 o 5 0 4 2597.33 2762.61 45.46 o 6 0 4 52.72 42.62 2.07 o 7 0 4 92.09 101.90 2.96 o 8 0 4 0.00 1.36 2.22 o 9 0 4 0.49 1.00 2.31 o 10 0 4 30.26 27.72 2.49 o 11 0 4 21.18 24.12 4.42 o 12 0 4 46.22 44.44 3.67 o 13 0 4 3.70 8.89 3.97 o -13 1 4 15.64 17.30 2.36 o -12 1 4 25.77 27.73 2.09 o -11 1 4 4.22 5.95 2.32 o -10 1 4 16.97 16.65 1.95 o -9 1 4 1.92 -0.01 1.38 o -8 1 4 20.15 17.80 2.06 o -7 1 4 194.10 193.33 3.19 o -6 1 4 8.09 10.51 1.76 o -5 1 4 608.96 570.35 3.52 o -4 1 4 633.58 722.50 4.92 o -3 1 4 98.54 112.42 2.26 o -2 1 4 144.89 134.33 2.29 o -1 1 4 120.99 136.92 2.43 o 0 1 4 81.28 80.82 1.55 o 1 1 4 405.92 389.58 4.39 o 2 1 4 31.16 35.69 1.51 o 3 1 4 892.27 981.83 11.89 o 4 1 4 292.21 285.32 2.69 o 5 1 4 10.55 4.28 1.32 o 6 1 4 4.36 10.86 1.56 o 7 1 4 191.83 202.44 2.54 o 8 1 4 71.98 66.59 1.80 o 9 1 4 11.63 9.49 2.10 o 10 1 4 6.21 8.85 2.06 o 11 1 4 6.59 5.50 2.19 o 12 1 4 0.25 2.91 2.71 o 13 1 4 35.41 34.66 3.22 o -13 2 4 17.01 21.64 3.10 o -12 2 4 18.43 26.31 2.37 o -11 2 4 8.70 11.78 2.04 o -10 2 4 0.34 1.66 2.15 o -9 2 4 19.32 20.58 1.97 o -8 2 4 19.75 21.08 1.78 o -7 2 4 48.98 44.69 1.76 o -6 2 4 0.06 0.42 1.62 o -5 2 4 9.33 7.90 1.57 o -4 2 4 37.61 33.63 1.69 o -3 2 4 262.12 250.56 3.52 o -2 2 4 73.55 71.33 2.05 o -1 2 4 1.95 3.57 1.11 o 0 2 4 111.43 102.95 2.57 o 1 2 4 27.96 29.64 1.60 o 2 2 4 658.44 689.13 10.93 o 3 2 4 18.32 17.29 2.01 o 4 2 4 218.78 255.64 2.71 o 5 2 4 57.77 76.08 2.39 o 6 2 4 10.63 10.94 1.66 o 7 2 4 4.33 4.01 1.50 o 8 2 4 7.71 5.59 2.07 o 9 2 4 9.54 7.52 1.96 o 10 2 4 18.24 15.65 2.24 o 11 2 4 0.53 -2.33 2.71 o 12 2 4 3.66 6.53 2.63 o -11 3 4 0.48 -0.25 2.64 o -10 3 4 7.47 8.06 2.72 o -9 3 4 44.53 45.07 2.60 o -8 3 4 36.05 37.95 2.54 o -7 3 4 5.52 8.60 1.80 o -6 3 4 44.44 45.72 2.38 o -5 3 4 4.40 3.49 1.44 o -4 3 4 85.57 79.70 2.40 o -3 3 4 181.37 179.75 2.93 o -2 3 4 2.90 2.94 1.61 o -1 3 4 0.25 0.41 1.80 o 0 3 4 21.76 20.89 2.07 o 1 3 4 2.83 4.38 1.60 o 2 3 4 24.47 26.68 1.83 o 3 3 4 91.74 84.85 2.45 o 4 3 4 445.46 446.81 5.61 o 5 3 4 0.05 0.72 2.18 o 6 3 4 33.36 42.56 2.13 o 7 3 4 1.99 2.58 1.91 o 8 3 4 9.74 10.51 2.04 o 9 3 4 15.04 15.41 2.52 o 10 3 4 0.54 2.36 2.76 o -9 4 4 0.02 1.49 2.60 o -8 4 4 12.51 12.10 2.48 o -7 4 4 0.13 -0.51 2.51 o -6 4 4 232.15 208.92 5.43 o -5 4 4 157.90 165.52 2.99 o -4 4 4 64.41 68.34 2.92 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