#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:59:55 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180893 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/33/2103330.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_2103330_Fobs loop_ _publ_author_name 'W\'ojcik, Gra\.zyna' 'Holband, Jolanta' _publ_section_title ; Variable-temperature studies of the 4-isopropylphenol crystal structure from X-ray diffraction. Comparison of thermal expansion and molecular dynamics with spectroscopic results ; _journal_issue 4 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 684 _journal_page_last 689 _journal_volume 58 _journal_year 2002 _space_group_IT_number 76 _symmetry_space_group_name_Hall 'P 4w' _symmetry_space_group_name_H-M 'P 41' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 9.8590 _cell_length_b 9.8650 _cell_length_c 8.2210 _exptl_crystal_F_000 296.00 _reflns_d_resolution_high 0.6834 _cod_data_source_file ns0008sup3.hkl _cod_data_source_block 4ip180 #BEGIN Tags that were not found in dictionaries: _shelx_title ' 4ip180 in P4(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 55.80 _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+1/2' '-y, x, z+1/4' 'y, -x, z+3/4' loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_calc 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0.34 o 2 4 -10 26.72 26.00 0.96 o 3 4 -10 4.26 4.01 1.00 o 4 4 -10 1.78 0.96 0.35 o -4 5 -10 0.33 0.45 0.53 o -2 5 -10 17.16 21.84 0.91 o -1 5 -10 18.62 22.29 0.95 o 0 5 -10 0.63 0.36 0.31 o 1 5 -10 0.54 0.83 0.48 o 2 5 -10 10.27 9.89 0.57 o 3 5 -10 2.80 1.43 0.33 o 4 5 -10 3.57 2.09 0.35 o 5 5 -10 2.03 1.19 0.48 o -4 6 -10 8.77 8.38 0.85 o -3 6 -10 2.01 2.61 0.48 o -2 6 -10 3.08 3.18 0.64 o 0 6 -10 8.01 6.12 0.44 o 1 6 -10 1.71 0.81 0.32 o 3 6 -10 5.07 5.14 0.57 o 4 6 -10 2.00 1.70 0.36 o -3 7 -10 24.95 27.92 1.46 o -2 7 -10 3.60 2.07 0.38 o -1 7 -10 22.01 26.67 1.55 o 0 7 -10 1.89 1.14 0.40 o 1 7 -10 0.90 0.78 0.41 o 2 7 -10 3.65 2.14 0.39 o 3 7 -10 12.70 11.51 0.74 o 0 1 -9 17.99 19.95 0.53 o 1 1 -9 105.85 122.05 2.19 o -1 2 -9 59.80 68.14 1.02 o 0 2 -9 30.70 32.94 0.72 o 1 2 -9 19.59 20.49 0.57 o 2 2 -9 43.00 46.25 0.88 o -2 3 -9 1.76 1.68 0.27 o -1 3 -9 2.07 1.32 0.37 o 0 3 -9 12.32 13.58 0.50 o 1 3 -9 6.55 6.56 0.64 o 2 3 -9 40.23 50.00 2.30 o 3 3 -9 3.17 1.39 0.24 o -3 4 -9 13.48 15.80 0.70 o -2 4 -9 14.28 15.28 0.72 o -1 4 -9 10.63 8.97 0.59 o 0 4 -9 20.26 20.86 0.62 o 1 4 -9 3.34 2.52 0.53 o 2 4 -9 8.78 12.56 0.76 o 3 4 -9 1.48 1.69 0.47 o 4 4 -9 4.11 4.03 0.33 o -4 5 -9 13.58 14.95 0.72 o -3 5 -9 3.17 2.63 0.46 o -2 5 -9 4.46 2.91 0.41 o 0 5 -9 3.58 2.37 0.30 o 1 5 -9 1.11 0.75 0.38 o 3 5 -9 20.59 19.08 0.81 o 4 5 -9 5.34 2.72 0.40 o 5 5 -9 13.15 13.01 0.65 o -5 6 -9 0.70 0.25 0.35 o -4 6 -9 6.23 6.70 0.55 o -1 6 -9 12.48 12.91 0.76 o 0 6 -9 20.48 20.08 0.99 o 1 6 -9 0.55 1.01 0.50 o 2 6 -9 13.51 12.34 0.52 o 3 6 -9 3.33 1.74 0.31 o 4 6 -9 5.70 6.14 0.65 o 6 6 -9 6.61 4.92 0.43 o -6 7 -9 3.47 3.73 0.81 o -5 7 -9 16.02 17.18 0.88 o -4 7 -9 5.17 4.67 0.59 o -3 7 -9 49.44 59.32 1.37 o -1 7 -9 2.60 2.39 0.47 o 0 7 -9 28.78 31.96 1.22 o 1 7 -9 10.76 9.75 1.03 o 2 7 -9 1.07 0.57 0.32 o 3 7 -9 36.94 40.85 1.17 o 4 7 -9 1.68 0.90 0.46 o 5 7 -9 9.60 9.17 1.67 o -5 8 -9 17.14 18.07 1.21 o -4 8 -9 18.68 18.83 1.23 o -3 8 -9 2.57 1.44 0.35 o -2 8 -9 10.90 10.46 0.63 o -1 8 -9 3.22 2.26 0.37 o 0 8 -9 0.10 0.19 0.36 o 2 8 -9 10.32 10.81 0.59 o 3 8 -9 2.58 1.60 0.33 o 4 8 -9 6.86 6.54 1.43 o -1 9 -9 2.99 1.44 0.45 o 0 9 -9 6.27 6.44 1.21 o 2 9 -9 0.07 0.18 0.82 o 3 9 -9 2.12 0.70 0.66 o 0 0 -8 51.84 57.85 1.11 o 0 1 -8 66.73 74.57 1.02 o 1 1 -8 78.11 84.75 1.20 o -1 2 -8 127.79 146.88 3.77 o 0 2 -8 19.51 21.63 0.49 o 1 2 -8 62.27 68.69 1.44 o 2 2 -8 1.17 0.84 0.21 o -2 3 -8 0.15 0.54 0.31 o -1 3 -8 45.68 51.49 1.35 o 0 3 -8 129.43 139.06 2.82 o 1 3 -8 15.94 15.22 0.51 o 2 3 -8 17.99 18.88 0.42 o 3 3 -8 4.63 4.65 0.36 o -3 4 -8 4.62 4.31 0.40 o -2 4 -8 0.09 -0.06 0.52 o 0 4 -8 4.10 2.69 0.43 o 1 4 -8 0.03 0.15 0.39 o 3 4 -8 15.21 14.65 0.66 o 4 4 -8 15.92 16.74 0.55 o -4 5 -8 59.44 64.83 1.02 o -3 5 -8 24.87 23.64 0.60 o -2 5 -8 16.03 14.56 0.74 o -1 5 -8 19.69 16.39 0.69 o 0 5 -8 9.98 7.94 0.36 o 1 5 -8 33.85 33.02 0.89 o 2 5 -8 23.87 26.26 1.07 o 4 5 -8 18.23 19.57 0.86 o 5 5 -8 0.33 0.53 0.27 o -5 6 -8 17.04 16.80 0.82 o -4 6 -8 30.19 30.94 1.01 o -2 6 -8 0.93 0.49 0.35 o -1 6 -8 6.45 6.77 0.70 o 0 6 -8 5.73 6.24 0.43 o 1 6 -8 17.45 18.19 0.76 o 2 6 -8 0.95 0.69 0.33 o 3 6 -8 33.49 37.16 1.22 o 4 6 -8 4.66 2.68 0.43 o 5 6 -8 1.18 1.00 0.38 o 6 6 -8 12.64 12.16 0.83 o -6 7 -8 18.40 19.43 0.87 o -5 7 -8 6.69 5.85 0.44 o -3 7 -8 6.33 6.12 0.67 o -2 7 -8 8.41 7.94 0.65 o -1 7 -8 2.17 1.77 0.33 o 0 7 -8 11.69 11.67 0.53 o 1 7 -8 2.60 1.83 0.23 o 2 7 -8 35.90 46.59 2.49 o 3 7 -8 6.39 6.42 0.50 o 4 7 -8 2.89 2.50 0.36 o 6 7 -8 1.97 0.67 0.55 o 7 7 -8 4.10 3.05 0.36 o -7 8 -8 13.73 11.49 0.76 o -5 8 -8 0.40 0.40 0.51 o -4 8 -8 28.34 32.64 0.94 o -3 8 -8 8.25 7.77 0.48 o -2 8 -8 6.78 7.10 0.48 o -1 8 -8 2.12 1.32 0.35 o 0 8 -8 52.47 60.32 1.41 o 2 8 -8 7.33 6.94 0.42 o 5 8 -8 0.14 0.43 0.56 o 6 8 -8 1.41 0.38 0.38 o -4 9 -8 4.35 4.45 0.61 o -3 9 -8 1.38 0.67 0.51 o -2 9 -8 23.79 30.84 1.13 o -1 9 -8 3.79 3.30 0.90 o 0 9 -8 21.44 23.61 0.74 o 1 9 -8 3.28 2.97 0.42 o 2 9 -8 2.79 2.04 0.50 o 3 9 -8 7.11 6.52 0.74 o 4 9 -8 2.79 1.03 0.34 o 5 9 -8 13.78 13.45 4.28 o -2 10 -8 12.10 13.07 0.87 o -1 10 -8 5.44 4.72 0.48 o 0 10 -8 2.96 2.33 0.50 o 1 10 -8 3.60 2.35 0.75 o 2 10 -8 2.15 1.39 0.59 o 3 10 -8 3.29 1.73 0.65 o 0 1 -7 187.39 204.72 4.07 o 1 1 -7 72.58 80.47 1.30 o -1 2 -7 106.34 113.13 1.84 o 0 2 -7 35.80 36.28 0.49 o 1 2 -7 35.80 36.09 0.81 o 2 2 -7 27.65 26.29 0.49 o -2 3 -7 1.65 3.30 0.39 o -1 3 -7 10.77 9.20 0.40 o 0 3 -7 136.45 146.26 2.36 o 1 3 -7 41.19 44.59 0.80 o 2 3 -7 12.28 12.52 0.63 o 3 3 -7 13.57 12.71 0.31 o -3 4 -7 0.66 0.41 0.25 o -2 4 -7 39.25 38.31 0.96 o -1 4 -7 9.51 12.04 0.66 o 0 4 -7 45.10 49.80 1.29 o 2 4 -7 10.19 9.06 0.51 o 3 4 -7 0.15 0.32 0.28 o 4 4 -7 52.25 50.84 1.20 o -4 5 -7 32.78 32.54 0.62 o -3 5 -7 10.88 11.68 0.68 o -1 5 -7 53.73 49.21 1.38 o 0 5 -7 39.06 38.39 1.13 o 1 5 -7 30.61 28.96 1.54 o 2 5 -7 19.38 22.83 1.79 o 3 5 -7 42.50 46.33 0.95 o 4 5 -7 91.78 99.28 1.33 o 5 5 -7 36.31 38.86 1.43 o -5 6 -7 50.50 53.27 1.29 o -4 6 -7 21.25 21.77 0.67 o 0 6 -7 1.10 0.88 0.23 o 1 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1.52 o -4 10 -7 2.07 1.98 0.36 o -3 10 -7 23.98 28.93 1.15 o -1 10 -7 10.50 8.70 1.11 o 0 10 -7 24.98 29.90 0.75 o 1 10 -7 15.78 13.66 1.17 o 2 10 -7 0.10 -0.06 0.49 o 3 10 -7 10.92 9.22 0.77 o 4 10 -7 0.06 0.11 0.65 o 5 10 -7 0.88 0.01 0.71 o -3 11 -7 15.59 18.46 1.37 o -2 11 -7 1.98 0.14 0.76 o -1 11 -7 0.74 0.31 0.59 o 0 11 -7 5.97 4.55 0.47 o 1 11 -7 3.64 2.68 0.41 o 2 11 -7 6.81 6.46 0.98 o 3 11 -7 2.57 -0.02 1.04 o 0 1 -6 5.61 8.39 0.21 o 1 1 -6 56.36 55.94 0.81 o -1 2 -6 32.65 33.02 0.47 o 0 2 -6 277.63 295.79 3.54 o 1 2 -6 44.70 42.40 1.04 o 2 2 -6 20.70 20.72 0.31 o -2 3 -6 2.01 1.36 0.38 o -1 3 -6 42.02 44.26 0.66 o 0 3 -6 357.44 411.04 5.40 o 1 3 -6 12.86 14.66 0.55 o 2 3 -6 19.25 20.69 0.44 o 3 3 -6 3.21 2.49 0.27 o -3 4 -6 14.52 17.82 0.74 o -2 4 -6 64.11 65.95 1.33 o -1 4 -6 4.28 3.84 0.26 o 0 4 -6 88.91 86.85 1.39 o 1 4 -6 199.30 203.68 4.46 o 2 4 -6 54.38 51.34 1.34 o 3 4 -6 55.21 57.52 0.74 o 4 4 -6 29.63 32.94 0.77 o -4 5 -6 78.47 72.63 1.75 o -3 5 -6 65.01 59.33 1.59 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8 8 -6 3.34 3.80 0.62 o -8 9 -6 4.12 3.55 0.77 o -7 9 -6 7.29 4.49 1.17 o -6 9 -6 8.04 7.02 0.52 o -5 9 -6 0.46 0.13 0.65 o -4 9 -6 9.31 10.63 0.73 o -1 9 -6 33.28 37.22 0.75 o 0 9 -6 2.89 1.48 0.34 o 1 9 -6 61.83 69.44 2.46 o 2 9 -6 4.02 4.11 0.60 o 3 9 -6 1.07 0.99 0.34 o 4 9 -6 1.05 0.85 0.39 o 5 9 -6 34.07 28.43 0.96 o 6 9 -6 10.73 6.86 0.74 o 7 9 -6 2.86 1.28 0.43 o 8 9 -6 0.28 0.25 0.63 o -6 10 -6 6.01 6.84 0.73 o -5 10 -6 15.63 17.55 0.63 o -4 10 -6 46.77 60.31 0.96 o -3 10 -6 6.57 6.38 0.68 o -2 10 -6 27.88 28.86 1.05 o -1 10 -6 8.84 9.83 0.66 o 0 10 -6 13.84 15.05 0.70 o 2 10 -6 14.93 18.93 0.90 o 3 10 -6 0.56 0.41 0.48 o 6 10 -6 12.38 15.67 1.27 o 7 10 -6 1.81 0.95 0.63 o -5 11 -6 25.64 28.89 1.49 o -4 11 -6 9.06 9.40 0.70 o -3 11 -6 6.29 6.73 0.48 o -2 11 -6 0.15 0.12 0.35 o -1 11 -6 0.52 0.46 0.43 o 0 11 -6 0.78 0.17 0.50 o 1 11 -6 16.44 14.52 1.25 o 4 11 -6 3.77 2.06 0.41 o 5 11 -6 3.83 3.36 1.28 o -3 12 -6 9.20 10.26 0.98 o -2 12 -6 0.14 -0.14 0.83 o 0 12 -6 3.89 4.01 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